Gaussian 16 GINC-PAULA07 MR11XIBY Title AS64L-G16RevC.02 2-Nov-2025 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 40 40 244 244 1223 (5D, 7F) def2TZVPP 114 114 C1[X(C5H12B12Br11)] C1[X(C5H12B12Br11)] RB3LYP def2TZVPP FOpt # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj scf=(maxconventionalcycles=150,xqc) 1068.7295 -1 1 AuxInfo=1/0/N:9,1,13,6,5;17,18,21,22,20,19,23,24,29,27,26,33,25,31,32,30,28,34,35,38,37,36,39/E:(2,3);(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(18,19)(20,21)/CRV:5.3;1.5,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.2/rA:40nCHHHC3CHHCHHHCHHHB5B6B6B6B6B6B6B6Br2B6B6BrB6BrBrBrB6BrBrBrBrBrBrH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s9;s9;s9;s5;s13;s13;s13;;s17;s17;s17s19;s17s18s20;s17s18s19;s18s21;s18s22s23;s18;s19s20;s19s22s24s26;s19;s20s21s23s26;s20;s21;s22;s23s24s26s27s29;s23;s24;s26;s27;s29;s33;s25;/rC:3.7361,2.4744,-1.0344;4.7375,2.9047,-1.1252;3.3871,2.1928,-2.0247;3.0713,3.2277,-.6262;3.8617,1.2831,-.1244;4.6399,.1357,-.7415;4.049,-.2955,-1.5485;5.4949,.6176,-1.2297;5.1371,-.9474,.2057;5.8679,-.5558,.9143;4.322,-1.3971,.7664;5.6154,-1.7409,-.3674;4.1773,1.6261,1.3059;4.0369,.7815,1.9739;5.2314,1.9191,1.3357;3.571,2.4554,1.6561;1.3942,.4799,-.0325;.3359,1.0883,1.2177;1.0013,-1.1663,-.4887;.554,.2177,-1.5366;.1296,1.6075,-.4854;.8765,-.6232,1.2166;-1.2893,1.146,.4878;-.8293,-.2227,1.5369;.8941,2.3516,2.6039;-.6203,-1.0872,-1.2142;-.4193,-1.6059,.4866;2.286,-2.5214,-1.0719;-1.1546,.6122,-1.2137;1.4162,.475,-3.2767;.3903,3.4671,-1.0368;2.0732,-1.314,2.6039;-1.7508,-.5123,.0366;-2.5983,2.475,1.0504;-1.6028,-.4693,3.3083;-1.1541,-2.3297,-2.617;-.7206,-3.4477,1.0471;-2.3048,1.326,-2.6153;-3.6083,-1.0994,.0783;.7964,3.0365,1.0055; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/mr11xiby-G16-17646223/Gau-3269249.inp" -scrdir="/work/mr11xiby-G16-17646223/" Mem=687616MB CPU=1-15,17-31,33-47,49-63,65-79,81-95,97-111,113-127 Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/B12Br11_2-Methylbutan_Pos2_ins_Pos # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj s 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,8=3,13=1,38=5,85=150/2,8 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 Title Add virtual bond connecting atoms B17 and C5 Dist= 4.91D+00. Add virtual bond connecting atoms Br31 and H4 Dist= 5.15D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 1 4 5 5 5 6 6 6 9 9 9 13 13 13 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 21 21 21 22 22 22 23 23 23 23 24 24 24 25 26 26 26 26 27 27 29 29 33 2 3 4 5 31 6 13 17 7 8 9 10 11 12 14 15 16 18 19 20 21 22 21 22 23 24 25 20 22 26 27 28 21 26 29 30 23 29 31 24 27 32 24 29 33 34 27 33 35 40 27 29 33 36 33 37 33 38 39 1.0937 1.0871 1.0845 1.5044 2.7228 1.5175 1.5043 2.5966 1.0893 1.0962 1.5223 1.0906 1.0867 1.0894 1.0859 1.0944 1.0854 1.7473 1.7528 1.7427 1.7539 1.7449 1.7924 1.7949 1.7825 1.7827 1.9568 1.7927 1.794 1.7783 1.7784 1.9562 1.7935 1.7849 1.7831 1.959 1.7813 1.7805 1.9571 1.7812 1.7826 1.958 1.7848 1.7884 1.7795 1.9484 1.7846 1.7844 1.9485 1.7417 1.7895 1.7814 1.7812 1.9485 1.7808 1.9486 1.7842 1.9485 1.9485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 2 2 2 3 3 4 1 1 1 1 6 6 13 5 5 5 7 7 8 6 6 6 10 10 11 5 5 5 14 14 15 5 5 5 5 5 18 18 19 20 21 17 17 17 21 21 21 22 22 23 24 17 17 17 20 20 20 22 22 26 27 17 17 17 19 19 19 21 21 26 29 17 17 17 18 18 18 20 20 23 29 17 17 17 18 18 18 19 19 24 27 18 18 18 21 21 21 24 24 29 33 18 18 18 22 22 22 23 23 27 33 18 19 19 19 20 20 20 27 27 29 33 19 19 19 22 22 22 24 24 26 33 20 20 20 21 21 21 23 23 26 33 4 23 23 23 24 24 24 26 27 27 29 1 1 1 1 1 1 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 25 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 29 31 33 33 33 33 33 33 33 33 33 33 3 4 5 4 5 5 31 6 13 17 13 17 17 7 8 9 8 9 9 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 21 22 19 20 21 22 22 23 24 25 22 24 25 23 25 25 25 26 27 28 22 27 28 26 28 28 28 26 29 30 21 29 30 26 30 30 30 23 29 31 20 29 31 23 31 31 31 24 27 32 19 27 32 24 32 32 32 29 33 34 24 33 34 29 34 34 34 27 33 35 23 33 35 27 35 35 35 40 29 33 36 27 33 36 29 36 36 36 24 33 37 26 33 37 26 37 37 37 23 33 38 26 33 38 26 38 38 38 21 26 27 39 26 29 39 39 29 39 39 108.6728 108.6228 106.5789 109.0198 111.8826 111.9429 127.4435 113.3055 114.3342 100.7794 116.8355 105.536 103.6641 108.8059 104.3977 116.8986 105.4955 110.8887 109.5868 111.5683 111.7468 109.5244 108.4177 108.0074 107.4188 112.3579 106.7985 111.3338 108.4223 108.8811 108.9411 119.5499 119.6228 118.3007 118.5022 120.1858 112.1794 112.205 112.0245 112.3164 112.171 105.6944 105.5397 123.9788 108.0777 107.9332 121.2614 107.7721 122.0141 121.9559 122.2989 105.5944 105.5737 125.5191 107.7337 108.1874 121.6254 108.1133 122.6004 120.5319 121.1213 105.7379 105.8075 122.3272 108.3394 107.7002 120.7183 107.7526 121.5383 123.0954 123.6116 105.4662 105.4436 125.9889 107.7717 108.0472 121.8454 107.937 122.6565 120.4122 120.7952 105.7045 105.725 123.2903 108.0711 107.8771 121.3371 107.7965 121.6117 122.4933 122.6772 108.1379 108.0677 121.0903 108.3326 108.0287 121.0743 108.1184 121.7684 121.9305 122.3174 108.3278 107.8402 121.0167 108.2728 107.8691 121.0093 107.9182 121.9447 121.88 122.6019 65.6536 108.4101 107.8557 121.0088 108.0404 107.9667 121.0892 108.0578 122.0199 121.7588 122.5125 108.341 107.871 120.9939 108.1241 107.9675 121.0431 107.9922 121.8577 122.0044 122.5111 108.0869 107.9183 121.0934 108.4841 107.8581 121.0115 107.9124 122.0451 121.7565 122.5274 90.296 108.3118 108.3155 121.5063 108.3631 108.3198 121.5471 121.5218 108.3187 121.489 121.5647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 13 13 13 17 17 17 1 1 1 6 6 6 17 17 17 1 1 1 1 1 6 6 6 6 6 13 13 13 13 13 5 5 5 7 7 7 8 8 8 5 5 5 19 19 19 20 20 20 5 5 5 18 18 18 21 21 21 5 5 5 18 18 18 22 22 22 5 5 5 19 19 19 22 22 22 5 5 5 20 20 20 21 21 21 22 22 22 24 24 24 25 25 25 21 21 21 23 23 23 25 25 25 17 17 17 22 22 22 25 25 25 17 17 17 21 21 21 25 25 25 17 21 22 23 24 22 22 22 27 27 27 28 28 28 20 20 20 26 26 26 28 28 28 17 17 17 22 22 22 28 28 28 17 17 17 20 20 20 28 28 28 19 19 19 26 26 26 30 30 30 17 17 17 21 21 21 30 30 30 17 17 17 19 19 19 30 30 30 17 17 17 20 20 20 31 31 31 17 17 17 18 18 18 31 31 31 17 18 20 23 29 17 17 17 19 19 19 32 32 32 17 17 17 18 18 18 32 32 32 21 21 21 29 29 29 34 34 34 18 18 18 24 24 24 34 34 34 18 18 18 21 21 21 34 34 34 18 18 18 23 23 23 35 35 35 18 18 18 22 22 22 35 35 35 20 20 20 29 29 29 36 36 36 19 19 19 27 27 27 36 36 36 19 19 19 20 20 20 36 36 36 19 19 19 22 22 22 37 37 37 20 20 20 21 21 21 38 38 38 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 4 4 4 5 5 5 5 5 5 5 5 5 31 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 31 31 31 31 31 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 27 27 27 27 27 27 27 27 27 33 33 33 33 33 33 33 33 33 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 31 31 31 6 13 17 6 13 17 6 13 17 21 7 8 9 7 8 9 7 8 9 14 15 16 14 15 16 14 15 16 18 19 20 21 22 18 19 20 21 22 18 19 20 21 22 10 11 12 10 11 12 10 11 12 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 26 29 30 26 29 30 26 29 30 23 29 31 23 29 31 23 29 31 24 27 32 24 27 32 24 27 32 20 29 31 20 29 31 20 29 31 19 27 32 19 27 32 19 27 32 29 33 34 29 33 34 29 33 34 27 33 35 27 33 35 27 33 35 40 40 40 40 40 21 29 30 21 29 30 21 29 30 18 24 32 18 24 32 18 24 32 29 33 36 29 33 36 29 33 36 24 33 37 24 33 37 24 33 37 18 23 31 18 23 31 18 23 31 27 33 36 27 33 36 27 33 36 23 33 38 23 33 38 23 33 38 24 33 34 24 33 34 24 33 34 26 33 38 26 33 38 26 33 38 4 4 4 4 4 23 33 35 23 33 35 23 33 35 26 33 37 26 33 37 26 33 37 22 27 35 22 27 35 22 27 35 20 26 38 20 26 38 20 26 38 26 27 39 26 27 39 26 27 39 19 26 37 19 26 37 19 26 37 26 29 39 26 29 39 26 29 39 22 24 37 22 24 37 22 24 37 21 23 38 21 23 38 21 23 38 23 24 39 23 24 39 23 24 39 23 29 39 23 29 39 23 29 39 24 27 39 24 27 39 24 27 39 151.3556 33.0923 -91.2331 -68.7667 68.4795 178.968 49.89 -172.8638 -62.3752 172.6034 -50.1504 60.3382 53.2091 -69.285 42.9745 164.1943 154.5982 -93.1423 28.0775 40.0521 152.3116 -86.4686 166.8183 -74.4238 44.3867 -57.5051 61.2528 -179.9367 58.0836 176.8414 -64.3481 -90.9519 123.8071 52.0515 -19.2885 -163.6432 150.9526 5.7117 -66.0439 -137.3839 78.2614 27.6005 -117.6404 170.604 99.264 -45.0907 -64.4 57.1632 176.071 170.114 -68.3228 50.585 54.0538 175.617 -65.4752 147.7773 -149.5855 -0.6901 -64.581 -1.9438 146.9516 2.6867 65.3239 -145.7807 -147.4158 149.6068 0.4964 64.9687 1.9913 -147.119 -2.1133 -65.0907 145.7989 149.3648 -148.1306 1.1868 -65.0671 -2.5625 146.7549 2.4018 64.9064 -145.7762 -149.4153 147.7957 -1.1948 64.8545 2.0655 -146.925 -2.369 -65.1581 145.8514 148.6651 -148.6461 0.2122 -65.0675 -2.3787 146.4796 2.2398 64.9286 -146.2131 -0.3709 62.8698 -150.3831 -63.5077 -0.267 146.4802 147.8994 -148.8598 -2.1127 -0.1392 -63.1702 147.4474 63.0222 -0.0088 -149.3912 -148.1213 148.8477 -0.5347 -1.7011 61.7836 -149.635 -63.5627 -0.0779 148.5035 147.5589 -148.9563 -0.3749 1.0985 -62.2234 149.132 63.3525 0.0306 -148.614 -148.4502 148.2279 -0.4167 70.2507 -1.7359 142.134 -73.3496 -145.823 -0.8276 -63.9583 146.0977 62.446 -0.6847 -150.6288 -150.2835 146.5858 -3.3583 0.5956 63.7916 -146.884 -62.783 0.4129 149.7373 149.6879 -147.1162 2.2082 1.2905 -62.3092 149.2097 63.0954 -0.5043 -148.9854 -148.5791 147.8212 -0.6599 -1.214 62.3306 -149.1894 -62.9628 0.5818 149.0617 149.5698 -146.8855 1.5944 0.7422 -62.4608 150.4572 63.7776 0.5746 -146.5074 -145.8585 150.9385 3.8565 -1.4315 61.8249 -149.3774 -63.7644 -0.508 148.2897 146.4385 -150.3051 -1.5074 1.3783 -61.7904 149.4577 63.6921 0.5234 -148.2285 -147.4399 149.3915 0.6395 1.5227 -62.0745 149.4357 63.1756 -0.4216 -148.9114 -148.8657 147.5371 -0.9527 -1.1716 62.2673 -149.2139 -63.039 0.4 148.9188 149.7982 -146.7628 1.7559 -2.2741 70.4102 -75.1644 141.6707 -146.958 -1.1853 62.076 -149.2428 -63.4231 -0.1618 148.5194 147.5821 -149.1566 -0.4754 1.3686 -61.9287 149.3499 63.3892 0.0919 -148.6295 -147.7291 148.9737 0.2523 -0.2185 -63.6793 147.4794 63.1354 -0.3253 -149.1667 -147.8643 148.675 -0.1663 0.2064 63.7473 -147.5061 -63.2448 0.2962 149.0427 147.8155 -148.6436 0.103 -63.7636 0.1354 148.1563 0.1075 64.0065 -147.9726 148.1223 -147.9787 0.0422 0.0752 -63.2022 147.7184 63.5076 0.2302 -148.8492 -147.6267 149.0959 0.0165 63.7391 0.2171 -148.028 -0.1494 -63.6715 148.0835 -148.2225 148.2555 0.0104 0.0384 63.4038 -147.5716 -63.4128 -0.0473 148.9772 147.6239 -149.0106 0.0139 -0.0742 -63.4617 147.6829 63.2341 -0.1534 -149.0087 -147.705 148.9075 0.0522 64.0887 0.4054 -147.8371 0.2498 -63.4335 148.3239 -148.0076 148.309 0.0665 -64.0804 -0.2573 147.8921 -0.1407 63.6823 -148.1682 148.0222 -148.1548 -0.0054 63.4738 -0.1672 -148.2878 -0.3824 -64.0235 147.8559 -148.3198 148.0392 -0.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1397 A 1223 A 2325 1397 13010.9601435085 40 1.00e+00 60 F Berny optimization. local minimum Step number 32 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00372 0.00525 0.00674 0.01160 0.01196 0.01848 0.02061 0.02417 0.02644 0.03054 0.03173 0.03206 0.03289 0.03372 0.03469 0.03558 0.03721 0.03774 0.03904 0.04022 0.04173 0.04256 0.04362 0.04420 0.04459 0.04474 0.04546 0.04585 0.04614 0.04635 0.04761 0.04798 0.04868 0.04945 0.05021 0.05186 0.05255 0.05333 0.05429 0.05492 0.05519 0.05546 0.05669 0.05698 0.05835 0.05987 0.06228 0.06361 0.06493 0.07357 0.07509 0.08289 0.08700 0.09102 0.09744 0.10219 0.10357 0.10462 0.10540 0.10829 0.11007 0.11046 0.11389 0.12047 0.12765 0.12971 0.13465 0.13855 0.13898 0.14287 0.14382 0.14615 0.14703 0.14797 0.14879 0.14960 0.15120 0.15633 0.15670 0.15760 0.15815 0.15934 0.15986 0.16009 0.16025 0.16044 0.16053 0.16067 0.16070 0.16075 0.16090 0.16231 0.16862 0.19430 0.23801 0.26346 0.27143 0.29635 0.30431 0.31900 0.32806 0.33827 0.34063 0.34240 0.34370 0.34881 0.34943 0.35248 0.35528 0.35842 0.36252 0.37352 1.09945 -1.17585718e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 2.06472 2.05528 2.05309 2.91605 5.02807 2.94843 2.91165 3.14162 2.05281 2.06845 2.88844 2.06102 2.05070 2.06193 2.04957 2.06701 2.05158 3.44316 3.45739 3.45424 3.44017 3.43904 3.26919 3.31866 3.39114 3.34336 3.78647 3.35780 3.37053 3.38464 3.37936 3.70788 3.28680 3.39223 3.42180 3.70812 3.36019 3.30825 3.84533 3.40894 3.39445 3.70927 3.33362 3.35241 3.31464 3.70118 3.34681 3.38342 3.68818 3.63501 3.37567 3.33289 3.36101 3.68427 3.35442 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0.00003 0.00001 0.00004 -0.00002 0.00003 0.00005 -0.00006 -0.00001 0.00001 0.00000 0.00005 0.00007 0.00008 0.00008 0.00009 0.00004 0.00005 0.00002 0.00001 0.00010 0.00003 0.00002 0.00011 -0.00007 -0.00008 0.00001 -0.00003 -0.00002 -0.00010 -0.00003 -0.00002 -0.00010 0.00008 0.00010 0.00001 -0.00004 -0.00000 0.00006 -0.00001 0.00002 0.00008 -0.00010 -0.00006 -0.00000 -0.00011 -0.00005 -0.00004 -0.00009 -0.00003 -0.00003 -0.00005 0.00001 0.00002 0.00000 0.00005 -0.00011 0.00004 0.00009 -0.00007 -0.00004 0.00000 -0.00016 0.00004 -0.00003 -0.00000 0.00001 -0.00005 -0.00002 0.00002 -0.00005 -0.00002 0.00000 0.00002 -0.00004 -0.00002 -0.00001 -0.00007 -0.00012 -0.00010 -0.00016 -0.00002 -0.00006 0.00006 -0.00005 -0.00009 0.00003 0.00016 0.00012 0.00024 -0.00006 -0.00003 -0.00011 -0.00002 0.00001 -0.00007 0.00013 0.00016 0.00008 0.00040 0.00026 0.00034 0.00017 0.00019 0.00001 -0.00001 -0.00011 0.00002 0.00000 -0.00010 0.00012 0.00011 0.00001 0.00008 0.00003 0.00003 0.00006 0.00002 0.00001 0.00009 0.00005 0.00004 0.00001 -0.00000 0.00015 -0.00002 -0.00003 0.00012 -0.00007 -0.00009 0.00006 0.00002 0.00004 0.00002 0.00000 0.00002 0.00001 0.00004 0.00006 0.00005 0.00001 0.00004 -0.00000 0.00005 0.00008 0.00003 -0.00004 -0.00002 -0.00006 0.00008 0.00003 0.00002 0.00008 0.00003 0.00002 -0.00005 -0.00010 -0.00011 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00006 0.00006 0.00004 -0.00007 -0.00006 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00005 0.00006 0.00004 0.00008 0.00002 0.00000 0.00004 -0.00004 -0.00006 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00004 -0.00007 -0.00005 -0.00004 -0.00001 0.00003 0.00002 -0.00003 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00007 0.00008 0.00009 2.06472 2.05528 2.05305 2.91607 5.02737 2.94846 2.91164 3.14158 2.05280 2.06844 2.88843 2.06103 2.05070 2.06193 2.04957 2.06701 2.05157 3.44314 3.45730 3.45419 3.44015 3.43902 3.26934 3.31869 3.39114 3.34338 3.78651 3.35782 3.37047 3.38476 3.37940 3.70788 3.28676 3.39226 3.42178 3.70814 3.36028 3.30823 3.84547 3.40893 3.39449 3.70926 3.33359 3.35251 3.31465 3.70118 3.34679 3.38350 3.68816 3.63498 3.37569 3.33289 3.36105 3.68422 3.35432 3.68448 3.37327 3.69227 3.68094 1.87958 1.85904 1.89739 1.89850 1.97340 1.95112 2.02634 1.84290 1.83145 1.94738 1.88337 1.96230 1.98620 1.91855 1.86080 2.04349 1.84087 1.91851 1.86929 1.94255 1.96803 1.91448 1.88216 1.88043 1.87280 1.97663 1.89870 1.94784 1.88425 1.88359 1.86883 2.18148 2.20142 2.15182 2.17427 2.19576 1.78821 1.78836 1.76507 1.81867 1.77481 1.96065 1.95757 2.11756 1.88725 1.88189 2.00431 1.90604 2.27629 1.96674 2.13667 1.92561 1.92077 2.21019 1.88298 1.88885 2.14206 1.88928 2.17443 2.00776 2.02688 1.92379 1.93010 2.12492 1.86033 1.87093 2.15929 1.83495 2.15619 2.10215 2.07814 1.97554 1.98559 2.15388 1.92379 1.92823 1.98867 1.93995 2.26892 1.91503 2.07467 1.93128 1.92217 2.15576 1.86887 1.85178 2.15599 1.87321 2.16328 2.05305 2.07341 1.85897 1.88382 2.13322 1.84907 1.86451 2.14638 1.90638 2.12564 2.12240 2.12975 1.86105 1.87530 2.11692 1.89245 1.88953 2.12073 1.87064 2.11034 2.15419 2.14041 1.38841 1.89619 1.89282 2.13125 1.87636 1.90718 2.11940 1.88473 2.13760 2.10555 2.10900 1.89488 1.89781 2.12655 1.88318 1.90751 2.12036 1.88868 2.11083 2.12976 2.10656 1.88618 1.88995 2.11278 1.85012 1.86183 2.11340 1.87394 2.11164 2.16243 2.15717 1.46403 1.87788 1.87526 2.11653 1.87967 1.87723 2.12915 2.13524 1.87699 2.13871 2.12424 2.71313 0.69163 -1.49985 -0.88386 1.10374 -3.02075 1.20247 -3.09312 -0.93443 -2.93112 -0.94353 1.21517 0.78964 -1.46153 0.52551 2.61678 2.87039 -1.42575 0.66552 0.66577 2.65281 -1.53910 3.08588 -1.10215 0.95603 -1.23833 0.85684 2.91501 0.95221 3.04737 -1.17764 -1.49772 2.22286 0.95947 -0.26447 -2.76364 2.71866 0.15606 -1.10732 -2.33127 1.45275 0.57066 -1.99194 3.02786 1.80392 -0.69525 -1.21189 0.90594 2.99196 2.86640 -1.29896 0.78707 0.87486 2.99269 -1.20447 2.54731 -2.60739 0.14609 -1.06395 0.06453 2.81801 -0.02240 1.10609 -2.42362 -2.55273 2.60918 0.01149 1.06583 -0.05545 -2.65313 0.05287 -1.06840 2.61710 2.63305 -2.55211 0.02107 -1.06766 0.03036 2.60354 -0.03109 1.06693 -2.64307 -2.57032 2.55281 -0.19230 1.09596 -0.06409 -2.80920 0.05208 -1.10797 2.43010 2.56264 -2.61558 -0.01308 -1.07236 0.03260 2.63510 -0.05101 1.05396 -2.62673 -0.02551 1.14733 -2.74711 -1.16149 0.01134 2.40008 2.67294 -2.43741 -0.04866 -0.00815 -1.10461 2.69254 1.11425 0.01780 -2.46824 -2.61325 2.57348 0.08744 0.00625 1.12243 -2.54897 -1.14208 -0.02590 2.58588 2.47331 -2.69370 -0.08192 -0.04967 -1.14620 2.54534 1.10026 0.00373 -2.58792 -2.79825 2.38840 -0.20324 1.27124 0.03874 2.61552 -1.12767 -2.29853 -0.05259 -1.13467 2.61981 1.06210 -0.01998 -2.54868 -2.78262 2.41849 -0.11022 0.03775 1.13166 -2.66064 -1.07752 0.01639 2.50727 2.75825 -2.43102 0.05986 -0.02682 -1.14761 2.55379 1.09808 -0.02271 -2.60449 -2.66386 2.49854 -0.08325 0.02904 1.15311 -2.55231 -1.10266 0.02140 2.59917 2.68978 -2.46934 0.10843 0.04857 -1.10797 2.68212 1.14496 -0.01158 -2.50468 -2.62487 2.50178 0.00868 0.01843 1.12274 -2.57339 -1.10754 -0.00323 2.58382 2.63837 -2.54050 0.04655 -0.02843 -1.11910 2.51902 1.10205 0.01138 -2.63368 -2.61882 2.57369 -0.07137 -0.03363 -1.15185 2.53169 1.14033 0.02211 -2.57753 -2.51510 2.64987 0.05022 0.05089 1.14981 -2.53677 -1.12068 -0.02175 2.57485 2.81550 -2.36876 0.22784 0.05835 1.29416 -1.32446 2.45864 -2.66781 0.03450 1.12784 -2.53255 -1.09744 -0.00411 2.61869 2.64724 -2.54261 0.08019 -0.02265 -1.13231 2.56663 1.10620 -0.00346 -2.58771 -2.65397 2.51955 -0.06470 -0.00087 -1.11237 2.57024 1.08429 -0.02722 -2.62779 -2.57466 2.59702 -0.00355 0.01331 1.12358 -2.53461 -1.08481 0.02546 2.65046 2.57299 -2.59992 0.02508 -1.08733 0.02311 2.61071 -0.02318 1.08726 -2.60832 2.58280 -2.58995 -0.00234 0.01194 -1.10062 2.59927 1.13104 0.01848 -2.56481 -2.56847 2.60216 0.01886 1.07512 -0.01692 -2.59927 -0.00979 -1.10183 2.59900 -2.62549 2.56565 -0.01670 0.00251 1.12402 -2.58317 -1.12451 -0.00300 2.57300 2.58731 -2.57436 0.00164 -0.01361 -1.12263 2.55431 1.09541 -0.01361 -2.61986 -2.60396 2.57020 -0.03605 1.11878 0.01998 -2.58655 0.01676 -1.08204 2.59462 -2.57417 2.61022 0.00369 -1.12078 -0.01411 2.58342 -0.01239 1.09428 -2.59137 2.57702 -2.59950 -0.00197 1.09760 0.00167 -2.60133 0.02344 -1.07249 2.60770 -2.55603 2.63123 0.02823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000004 0.000827 0.000107 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.814520e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 1 4 5 5 5 6 6 6 9 9 9 13 13 13 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 21 21 21 22 22 22 23 23 23 23 24 24 24 25 26 26 26 26 27 27 29 29 33 2 3 4 5 31 6 13 17 7 8 9 10 11 12 14 15 16 18 19 20 21 22 21 22 23 24 25 20 22 26 27 28 21 26 29 30 23 29 31 24 27 32 24 29 33 34 27 33 35 40 27 29 33 36 33 37 33 38 39 1.0926 1.0876 1.0864 1.5431 2.6607 1.5602 1.5408 1.6625 1.0863 1.0946 1.5285 1.0906 1.0852 1.0911 1.0846 1.0938 1.0856 1.822 1.8296 1.8279 1.8205 1.8199 1.73 1.7562 1.7945 1.7692 2.0037 1.7769 1.7836 1.7911 1.7883 1.9621 1.7393 1.7951 1.8107 1.9623 1.7781 1.7506 2.0349 1.8039 1.7963 1.9629 1.7641 1.774 1.754 1.9586 1.7711 1.7904 1.9517 1.9236 1.7863 1.7637 1.7786 1.9496 1.7751 1.9497 1.7851 1.9539 1.9479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 2 2 2 3 3 4 1 1 1 1 6 6 13 5 5 5 7 7 8 6 6 6 10 10 11 5 5 5 14 14 15 5 5 5 5 5 18 18 19 20 21 17 17 17 21 21 21 22 22 23 24 17 17 17 20 20 20 22 22 26 27 17 17 17 19 19 19 21 21 26 29 17 17 17 18 18 18 20 20 23 29 17 17 17 18 18 18 19 19 24 27 18 18 18 21 21 21 24 24 29 33 18 18 18 22 22 22 23 23 27 33 18 19 19 19 20 20 20 27 27 29 33 19 19 19 22 22 22 24 24 26 33 20 20 20 21 21 21 23 23 26 33 4 23 23 23 24 24 24 26 27 27 29 1 1 1 1 1 1 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 25 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 29 31 33 33 33 33 33 33 33 33 33 33 3 4 5 4 5 5 31 6 13 17 13 17 17 7 8 9 8 9 9 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 21 22 19 20 21 22 22 23 24 25 22 24 25 23 25 25 25 26 27 28 22 27 28 26 28 28 28 26 29 30 21 29 30 26 30 30 30 23 29 31 20 29 31 23 31 31 31 24 27 32 19 27 32 24 32 32 32 29 33 34 24 33 34 29 34 34 34 27 33 35 23 33 35 27 35 35 35 40 29 33 36 27 33 36 29 36 36 36 24 33 37 26 33 37 26 37 37 37 23 33 38 26 33 38 26 38 38 38 21 26 27 39 26 29 39 39 29 39 39 107.6895 106.513 108.7094 108.7788 113.0719 111.7907 116.0653 105.591 104.9322 111.5781 107.9135 112.4257 113.8022 109.9252 106.6179 117.0863 105.4723 109.919 107.1018 111.3022 112.7588 109.6899 107.8401 107.7398 107.305 113.2543 108.7865 111.603 107.9596 107.9217 107.0757 124.987 126.1384 123.2944 124.5748 125.8087 102.4549 102.4623 101.1285 104.2002 101.686 112.3391 112.1623 121.3251 108.1334 107.8254 114.835 109.2101 130.4228 112.6836 122.4234 110.3295 110.0526 126.6296 107.8858 108.2255 122.728 108.2459 124.5874 115.0401 116.1351 110.224 110.5867 121.7446 106.5885 107.196 123.7205 105.1329 123.5368 120.4515 119.0698 113.1941 113.7672 123.4096 110.2258 110.4796 113.9521 111.1511 129.9899 109.7265 118.8629 110.6548 110.1341 123.5115 107.0777 106.1001 123.5249 107.3252 123.9509 117.6317 118.8016 106.5106 107.9331 122.2225 105.9423 106.8302 122.9777 109.2267 121.7901 121.6065 122.0288 106.6298 107.4469 121.2854 108.4296 108.2637 121.5054 107.1821 120.913 123.4286 122.6412 79.5408 108.6462 108.4539 122.1085 107.5097 109.2756 121.4277 107.9903 122.4764 120.6366 120.8383 108.5695 108.7344 121.8428 107.8966 109.2903 121.4879 108.2089 120.9429 122.0285 120.6982 108.0713 108.2858 121.0505 106.0017 106.6736 121.0914 107.3686 120.9907 123.8966 123.5981 83.8873 107.5924 107.4459 121.2673 107.6956 107.5567 121.9916 122.342 107.5438 122.5397 121.7095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 13 13 13 17 17 17 1 1 1 6 6 6 17 17 17 1 1 1 1 1 6 6 6 6 6 13 13 13 13 13 5 5 5 7 7 7 8 8 8 5 5 5 19 19 19 20 20 20 5 5 5 18 18 18 21 21 21 5 5 5 18 18 18 22 22 22 5 5 5 19 19 19 22 22 22 5 5 5 20 20 20 21 21 21 22 22 22 24 24 24 25 25 25 21 21 21 23 23 23 25 25 25 17 17 17 22 22 22 25 25 25 17 17 17 21 21 21 25 25 25 17 21 22 23 24 22 22 22 27 27 27 28 28 28 20 20 20 26 26 26 28 28 28 17 17 17 22 22 22 28 28 28 17 17 17 20 20 20 28 28 28 19 19 19 26 26 26 30 30 30 17 17 17 21 21 21 30 30 30 17 17 17 19 19 19 30 30 30 17 17 17 20 20 20 31 31 31 17 17 17 18 18 18 31 31 31 17 18 20 23 29 17 17 17 19 19 19 32 32 32 17 17 17 18 18 18 32 32 32 21 21 21 29 29 29 34 34 34 18 18 18 24 24 24 34 34 34 18 18 18 21 21 21 34 34 34 18 18 18 23 23 23 35 35 35 18 18 18 22 22 22 35 35 35 20 20 20 29 29 29 36 36 36 19 19 19 27 27 27 36 36 36 19 19 19 20 20 20 36 36 36 19 19 19 22 22 22 37 37 37 20 20 20 21 21 21 38 38 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 4 4 4 5 5 5 5 5 5 5 5 5 31 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 31 31 31 31 31 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 27 27 27 27 27 27 27 27 27 33 33 33 33 33 33 33 33 33 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 31 31 31 6 13 17 6 13 17 6 13 17 21 7 8 9 7 8 9 7 8 9 14 15 16 14 15 16 14 15 16 18 19 20 21 22 18 19 20 21 22 18 19 20 21 22 10 11 12 10 11 12 10 11 12 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 26 29 30 26 29 30 26 29 30 23 29 31 23 29 31 23 29 31 24 27 32 24 27 32 24 27 32 20 29 31 20 29 31 20 29 31 19 27 32 19 27 32 19 27 32 29 33 34 29 33 34 29 33 34 27 33 35 27 33 35 27 33 35 40 40 40 40 40 21 29 30 21 29 30 21 29 30 18 24 32 18 24 32 18 24 32 29 33 36 29 33 36 29 33 36 24 33 37 24 33 37 24 33 37 18 23 31 18 23 31 18 23 31 27 33 36 27 33 36 27 33 36 23 33 38 23 33 38 23 33 38 24 33 34 24 33 34 24 33 34 26 33 38 26 33 38 26 33 38 4 4 4 4 4 23 33 35 23 33 35 23 33 35 26 33 37 26 33 37 26 33 37 22 27 35 22 27 35 22 27 35 20 26 38 20 26 38 20 26 38 26 27 39 26 27 39 26 27 39 19 26 37 19 26 37 19 26 37 26 29 39 26 29 39 26 29 39 22 24 37 22 24 37 22 24 37 21 23 38 21 23 38 21 23 38 23 24 39 23 24 39 23 24 39 23 29 39 23 29 39 23 29 39 24 27 39 24 27 39 24 27 155.4386 39.6183 -85.9522 -50.6275 63.2576 -173.057 68.9078 -177.2071 -53.5217 -167.9227 -54.0375 69.6478 45.2612 -83.7496 30.0985 149.9219 164.4517 -81.7002 38.1232 38.1351 151.9833 -88.1933 176.8097 -63.1459 54.7776 -70.9472 49.0973 167.0208 54.5581 174.6025 -67.474 -85.8076 127.3645 54.975 -15.1533 -158.3369 155.7754 8.9475 -63.442 -133.5703 83.2461 32.7018 -114.1261 173.4844 103.3561 -39.8275 -69.4222 51.9215 171.4417 164.2463 -74.41 45.1102 50.144 171.4878 -68.992 145.9467 -149.3939 8.3708 -60.9594 3.7 161.4647 -1.2853 63.3741 -138.8612 -146.2642 149.4902 0.6546 61.0634 -3.1822 -152.0177 3.029 -61.2166 149.9478 150.8681 -146.2197 1.2075 -61.1713 1.7408 149.168 -1.782 61.1302 -151.4426 -147.2644 146.2695 -11.0004 62.7919 -3.6742 -160.944 2.9823 -63.4837 139.2464 146.8231 -149.8659 -0.7502 -61.44 1.871 150.9867 -2.9212 60.3898 -150.4945 -1.4601 65.7385 -157.3962 -66.5489 0.6497 137.515 153.1494 -139.652 -2.7867 -0.469 -63.2901 154.2683 63.8407 1.0196 -141.422 -149.7283 147.4506 5.009 0.3604 64.3137 -146.0438 -65.4358 -1.4825 148.1599 141.7084 -154.3383 -4.6958 -2.8444 -65.674 145.8344 63.0437 0.2141 -148.2775 -160.328 136.8424 -11.6492 72.8319 2.2156 149.8534 -64.6133 -131.6984 -3.014 -65.0123 150.0983 60.8523 -1.146 -146.0354 -159.428 138.5737 -6.3156 2.1649 64.8407 -152.4377 -61.7359 0.9399 143.6615 158.0313 -139.2929 3.4286 -1.5344 -65.7528 146.3182 62.9161 -1.3024 -149.2313 -152.622 143.1595 -4.7694 1.6705 66.0709 -146.2339 -63.1726 1.2279 148.923 154.116 -141.4835 6.2116 2.7831 -63.4847 153.6803 65.5991 -0.6687 -143.5036 -150.3912 143.341 0.5061 1.0536 64.3301 -147.4445 -63.4583 -0.1817 148.0437 151.1666 -145.5568 2.6685 -1.629 -64.1209 144.3316 63.1443 0.6524 -150.8951 -150.0404 147.4677 -4.0797 -1.9257 -65.9925 145.0518 65.339 1.2723 -147.6835 -144.1135 151.8198 2.864 2.9193 65.8813 -145.3402 -64.2088 -1.2468 147.5317 161.3089 -135.7291 13.0494 3.3202 74.1349 -75.9053 140.8601 -152.865 1.9766 64.6207 -145.098 -62.88 -0.2358 150.0454 151.6689 -145.6869 4.5944 -1.3022 -64.8786 147.0552 63.3771 -0.1993 -148.2656 -152.0667 144.357 -3.7093 -0.0502 -63.7341 147.2558 62.1262 -1.5576 -150.5678 -147.5128 148.8034 -0.2068 0.7613 64.3744 -145.2236 -62.1554 1.4577 151.8597 147.4192 -148.9677 1.4343 -62.3004 1.3219 149.5832 -1.3311 62.2911 -149.4475 147.986 -148.3918 -0.1304 0.6794 -63.0628 148.926 64.7993 1.0571 -146.9541 -147.1594 149.0984 1.0872 61.5992 -0.9699 -148.9267 -0.5616 -63.1307 148.9125 -150.4332 146.9978 -0.9591 0.1476 64.4048 -148.0027 -64.4276 -0.1704 147.4221 148.2416 -147.5011 0.0913 -0.783 -64.324 146.3465 62.7609 -0.7801 -150.1096 -149.1937 147.2654 -2.0641 64.1036 1.1458 -148.198 0.9601 -61.9977 148.6586 -147.4848 149.5574 0.2136 -64.2156 -0.8101 148.0178 -0.708 62.6975 -148.4746 147.6534 -148.9411 -0.1132 62.8886 0.0962 -149.0451 1.3436 -61.4488 149.4099 -146.4539 150.7537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1068.7295 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C H H H C C H H C H H H C H H H B B B B B B B B Br B B Br B Br Br Br B Br Br Br Br Br Br H -0.333701 0.061653 0.103037 0.055052 0.374550 -0.165724 0.080638 0.037341 -0.242918 0.058074 0.091540 0.066009 -0.350760 0.107943 0.062838 0.074181 0.076864 0.155603 0.226936 -0.024875 0.147275 0.014101 -0.005820 -0.309797 -0.065083 0.002770 0.014159 -0.182938 -0.300032 -0.183237 0.134880 -0.187033 0.267722 -0.160524 -0.154388 -0.162192 -0.161404 -0.153566 -0.165933 0.096759 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1359 7.2291 -1.4033 7.6675 -341.4663 -326.6283 -340.7967 -8.5631 2.2154 -3.3714 -5.1692 9.6688 -4.4996 -8.5631 2.2154 -3.3714 -124.5576 -61.3335 18.0446 -71.1787 -23.4851 -1.4037 -46.0958 -21.9500 1.2311 6.3602 -8486.9103 -7950.1056 -7064.0562 -383.4582 49.3470 -441.4797 59.7014 66.6732 60.4341 -2707.6929 -2570.5555 -2492.6685 0.7246 33.0379 -133.1510 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -28813.0355787 3.323E-9 1.385E-5 -5.8308526,9.7326896,-3.901837,3.9181574,0.6161382,0.7997832 C01 [X(C5H12B12Br11)] 1.112371 2.7921407 0.2583247 0.000048975 0.000020228 0.000023246 -0.000003978 -0.000002708 -0.000000261 -0.000006572 -0.000001798 -0.000002671 -0.000048747 -0.000034333 -0.000028197 -0.000007014 -0.000007039 -0.000011018 0.000023655 -0.000005654 -0.000005914 -0.000004184 -0.000002154 -0.000003218 -0.000006409 0.000000871 0.000004918 -0.000002215 -0.000000405 -0.000002591 0.000000892 0.000000163 -0.000000957 -0.000001284 -0.000001404 0.000000303 -0.000004058 -0.000002364 0.000000811 0.000005629 -0.000001371 0.000004538 -0.000000827 -0.000000186 -0.000001329 -0.000001009 -0.000001787 0.000000790 0.000000172 0.000001671 0.000000306 -0.000029024 0.000015874 0.000006012 0.000014703 0.000012462 0.000007812 0.000031349 0.000019871 0.000006095 0.000011240 0.000014649 0.000025751 0.000018283 -0.000049260 -0.000028415 0.000002876 0.000016468 -0.000012902 -0.000003886 0.000003346 0.000014176 0.000011878 0.000001012 0.000021242 0.000001793 0.000004503 0.000004339 -0.000013300 -0.000028036 -0.000036669 -0.000011909 0.000013997 -0.000004013 -0.000003082 -0.000001677 0.000005970 0.000004632 -0.000006683 -0.000008004 -0.000006892 -0.000005165 -0.000003605 0.000003745 0.000022128 0.000029955 -0.000006062 -0.000013542 -0.000003140 -0.000012308 -0.000007524 -0.000000312 -0.000001494 -0.000001745 -0.000001934 -0.000003500 -0.000002750 -0.000004980 -0.000002146 0.000002866 0.000003984 -0.000001212 -0.000000665 0.000000118 0.000000233 0.000006997 0.000003916 0.000001188 0.000001159 -0.000000730 -0.000000130 0.000019987 -0.000003421 1068.7295 AuxInfo=1/0/N:9,1,13,6,5,17,21,18,20,22,19,23,29,24,26,27,33,31,25,30,32,28,34,38,35,36,37,39/E:(2,3)(8,9)(10,11)(12,13)(14,15)(19,20)(21,22)(23,24)(25,26)/CRV:6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.2/rA:40nCHHHCCHHCHHHCHHHB6B6B6B6B6B6B6B6BrB6B6BrB6BrBr2BrB6BrBrBrBrBrBrH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s9;s9;s9;s5;s13;s13;s13;s5;s17;s17;s17s19;s17s18s20;s17s18s19;s18s21;s18s22s23;s18;s19s20;s19s22s24s26;s19;s20s21s23s26;s20;s21;s22;s23s24s26s27s29;s23;s24;s26;s27;s29;s33;s31;/rC:3.4717,2.4011,-.9068;4.5297,2.6517,-1.0145;3.0496,2.313,-1.9053;3.0047,3.2426,-.4027;3.3521,1.1017,-.083;4.3177,.083,-.7643;3.8201,-.3944,-1.6036;5.1323,.6684,-1.2023;4.9575,-.9764,.1328;5.6844,-.5323,.8139;4.2296,-1.5165,.7294;5.4823,-1.7099,-.4813;3.9333,1.4535,1.2999;3.8646,.6392,2.013;4.9899,1.7111,1.1829;3.4403,2.3187,1.7323;1.7839,.5524,-.0318;.5259,1.0941,1.1698;1.2159,-1.1319,-.4654;.7857,.2259,-1.5278;.3267,1.5432,-.489;1.0888,-.5686,1.2221;-1.1215,1.1376,.4596;-.646,-.1815,1.53;.8691,2.6219,2.4199;-.4153,-1.068,-1.2024;-.2242,-1.5618,.5037;2.3371,-2.629,-1.0585;-.9579,.61,-1.2262;1.518,.4721,-3.3316;.3943,3.5506,-.8152;2.1329,-1.3134,2.708;-1.5676,-.5032,.0291;-2.454,2.4702,.9933;-1.4318,-.3635,3.3072;-.9721,-2.3122,-2.5963;-.5581,-3.3896,1.0947;-2.0798,1.3725,-2.6325;-3.4253,-1.0881,.0641;.6474,3.5708,.7614; Gaussian 16 GINC-PAULA07 MR11XIBY Title AS64L-G16RevC.02 114 C1[X(C5H12B12Br11)] RB3LYP def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1068.7295 AuxInfo=1/0/N:9,1,13,6,5,17,21,18,20,22,19,23,29,24,26,27,33,31,25,30,32,28,34,38,35,36,37,39/E:(2,3)(8,9)(10,11)(12,13)(14,15)(19,20)(21,22)(23,24)(25,26)/CRV:6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.2/rA:40nCHHHCCHHCHHHCHHHB6B6B6B6B6B6B6B6BrB6B6BrB6BrBr2BrB6BrBrBrBrBrBrH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s9;s9;s9;s5;s13;s13;s13;s5;s17;s17;s17s19;s17s18s20;s17s18s19;s18s21;s18s22s23;s18;s19s20;s19s22s24s26;s19;s20s21s23s26;s20;s21;s22;s23s24s26s27s29;s23;s24;s26;s27;s29;s33;s31;/rC:3.4717,2.4011,-.9068;4.5297,2.6517,-1.0145;3.0496,2.313,-1.9053;3.0047,3.2426,-.4027;3.3521,1.1017,-.083;4.3177,.083,-.7643;3.8201,-.3944,-1.6036;5.1323,.6684,-1.2023;4.9575,-.9764,.1328;5.6844,-.5323,.8139;4.2296,-1.5165,.7294;5.4823,-1.7099,-.4813;3.9333,1.4535,1.2999;3.8646,.6392,2.013;4.9899,1.7111,1.1829;3.4403,2.3187,1.7323;1.7839,.5524,-.0318;.5259,1.0941,1.1698;1.2159,-1.1319,-.4654;.7857,.2259,-1.5278;.3267,1.5432,-.489;1.0888,-.5686,1.2221;-1.1215,1.1376,.4596;-.646,-.1815,1.53;.8691,2.6219,2.4199;-.4153,-1.068,-1.2024;-.2242,-1.5618,.5037;2.3371,-2.629,-1.0585;-.9579,.61,-1.2262;1.518,.4721,-3.3316;.3943,3.5506,-.8152;2.1329,-1.3134,2.708;-1.5676,-.5032,.0291;-2.454,2.4702,.9933;-1.4318,-.3635,3.3072;-.9721,-2.3122,-2.5963;-.5581,-3.3896,1.0947;-2.0798,1.3725,-2.6325;-3.4253,-1.0881,.0641;.6474,3.5708,.7614; Title Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 1 4 5 5 5 6 6 6 9 9 9 13 13 13 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 21 21 21 22 22 22 23 23 23 23 24 24 24 25 26 26 26 26 27 27 29 29 33 2 3 4 5 31 6 13 17 7 8 9 10 11 12 14 15 16 18 19 20 21 22 21 22 23 24 25 20 22 26 27 28 21 26 29 30 23 29 31 24 27 32 24 29 33 34 27 33 35 40 27 29 33 36 33 37 33 38 39 1.0926 1.0876 1.0864 1.5431 2.6607 1.5602 1.5408 1.6625 1.0863 1.0946 1.5285 1.0906 1.0852 1.0911 1.0846 1.0938 1.0856 1.822 1.8296 1.8279 1.8205 1.8199 1.73 1.7562 1.7945 1.7692 2.0037 1.7769 1.7836 1.7911 1.7883 1.9621 1.7393 1.7951 1.8107 1.9623 1.7781 1.7506 2.0349 1.8039 1.7963 1.9629 1.7641 1.774 1.754 1.9586 1.7711 1.7904 1.9517 1.9236 1.7863 1.7637 1.7786 1.9496 1.7751 1.9497 1.7851 1.9539 1.9479 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 2 2 2 3 3 4 1 1 1 1 6 6 13 5 5 5 7 7 8 6 6 6 10 10 11 5 5 5 14 14 15 5 5 5 5 5 18 18 19 20 21 17 17 17 21 21 21 22 22 23 24 17 17 17 20 20 20 22 22 26 27 17 17 17 19 19 19 21 21 26 29 17 17 17 18 18 18 20 20 23 29 17 17 17 18 18 18 19 19 24 27 18 18 18 21 21 21 24 24 29 33 18 18 18 22 22 22 23 23 27 33 18 19 19 19 20 20 20 27 27 29 33 19 19 19 22 22 22 24 24 26 33 20 20 20 21 21 21 23 23 26 33 4 23 23 23 24 24 24 26 27 27 29 1 1 1 1 1 1 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 25 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 29 31 33 33 33 33 33 33 33 33 33 33 3 4 5 4 5 5 31 6 13 17 13 17 17 7 8 9 8 9 9 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 21 22 19 20 21 22 22 23 24 25 22 24 25 23 25 25 25 26 27 28 22 27 28 26 28 28 28 26 29 30 21 29 30 26 30 30 30 23 29 31 20 29 31 23 31 31 31 24 27 32 19 27 32 24 32 32 32 29 33 34 24 33 34 29 34 34 34 27 33 35 23 33 35 27 35 35 35 40 29 33 36 27 33 36 29 36 36 36 24 33 37 26 33 37 26 37 37 37 23 33 38 26 33 38 26 38 38 38 21 26 27 39 26 29 39 39 29 39 39 107.6895 106.513 108.7094 108.7788 113.0719 111.7907 116.0653 105.591 104.9322 111.5781 107.9135 112.4257 113.8022 109.9252 106.6179 117.0863 105.4723 109.919 107.1018 111.3022 112.7588 109.6899 107.8401 107.7398 107.305 113.2543 108.7865 111.603 107.9596 107.9217 107.0757 124.987 126.1384 123.2944 124.5748 125.8087 102.4549 102.4623 101.1285 104.2002 101.686 112.3391 112.1623 121.3251 108.1334 107.8254 114.835 109.2101 130.4228 112.6836 122.4234 110.3295 110.0526 126.6296 107.8858 108.2255 122.728 108.2459 124.5874 115.0401 116.1351 110.224 110.5867 121.7446 106.5885 107.196 123.7205 105.1329 123.5368 120.4515 119.0698 113.1941 113.7672 123.4096 110.2258 110.4796 113.9521 111.1511 129.9899 109.7265 118.8629 110.6548 110.1341 123.5115 107.0777 106.1001 123.5249 107.3252 123.9509 117.6317 118.8016 106.5106 107.9331 122.2225 105.9423 106.8302 122.9777 109.2267 121.7901 121.6065 122.0288 106.6298 107.4469 121.2854 108.4296 108.2637 121.5054 107.1821 120.913 123.4286 122.6412 79.5408 108.6462 108.4539 122.1085 107.5097 109.2756 121.4277 107.9903 122.4764 120.6366 120.8383 108.5695 108.7344 121.8428 107.8966 109.2903 121.4879 108.2089 120.9429 122.0285 120.6982 108.0713 108.2858 121.0505 106.0017 106.6736 121.0914 107.3686 120.9907 123.8966 123.5981 83.8873 107.5924 107.4459 121.2673 107.6956 107.5567 121.9916 122.342 107.5438 122.5397 121.7095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 13 13 13 17 17 17 1 1 1 6 6 6 17 17 17 1 1 1 1 1 6 6 6 6 6 13 13 13 13 13 5 5 5 7 7 7 8 8 8 5 5 5 19 19 19 20 20 20 5 5 5 18 18 18 21 21 21 5 5 5 18 18 18 22 22 22 5 5 5 19 19 19 22 22 22 5 5 5 20 20 20 21 21 21 22 22 22 24 24 24 25 25 25 21 21 21 23 23 23 25 25 25 17 17 17 22 22 22 25 25 25 17 17 17 21 21 21 25 25 25 17 21 22 23 24 22 22 22 27 27 27 28 28 28 20 20 20 26 26 26 28 28 28 17 17 17 22 22 22 28 28 28 17 17 17 20 20 20 28 28 28 19 19 19 26 26 26 30 30 30 17 17 17 21 21 21 30 30 30 17 17 17 19 19 19 30 30 30 17 17 17 20 20 20 31 31 31 17 17 17 18 18 18 31 31 31 17 18 20 23 29 17 17 17 19 19 19 32 32 32 17 17 17 18 18 18 32 32 32 21 21 21 29 29 29 34 34 34 18 18 18 24 24 24 34 34 34 18 18 18 21 21 21 34 34 34 18 18 18 23 23 23 35 35 35 18 18 18 22 22 22 35 35 35 20 20 20 29 29 29 36 36 36 19 19 19 27 27 27 36 36 36 19 19 19 20 20 20 36 36 36 19 19 19 22 22 22 37 37 37 20 20 20 21 21 21 38 38 38 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 4 4 4 5 5 5 5 5 5 5 5 5 31 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 31 31 31 31 31 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 27 27 27 27 27 27 27 27 27 33 33 33 33 33 33 33 33 33 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 31 31 31 6 13 17 6 13 17 6 13 17 21 7 8 9 7 8 9 7 8 9 14 15 16 14 15 16 14 15 16 18 19 20 21 22 18 19 20 21 22 18 19 20 21 22 10 11 12 10 11 12 10 11 12 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 26 29 30 26 29 30 26 29 30 23 29 31 23 29 31 23 29 31 24 27 32 24 27 32 24 27 32 20 29 31 20 29 31 20 29 31 19 27 32 19 27 32 19 27 32 29 33 34 29 33 34 29 33 34 27 33 35 27 33 35 27 33 35 40 40 40 40 40 21 29 30 21 29 30 21 29 30 18 24 32 18 24 32 18 24 32 29 33 36 29 33 36 29 33 36 24 33 37 24 33 37 24 33 37 18 23 31 18 23 31 18 23 31 27 33 36 27 33 36 27 33 36 23 33 38 23 33 38 23 33 38 24 33 34 24 33 34 24 33 34 26 33 38 26 33 38 26 33 38 4 4 4 4 4 23 33 35 23 33 35 23 33 35 26 33 37 26 33 37 26 33 37 22 27 35 22 27 35 22 27 35 20 26 38 20 26 38 20 26 38 26 27 39 26 27 39 26 27 39 19 26 37 19 26 37 19 26 37 26 29 39 26 29 39 26 29 39 22 24 37 22 24 37 22 24 37 21 23 38 21 23 38 21 23 38 23 24 39 23 24 39 23 24 39 23 29 39 23 29 39 23 29 39 24 27 39 24 27 39 24 27 39 155.4386 39.6183 -85.9522 -50.6275 63.2576 -173.057 68.9078 -177.2071 -53.5217 -167.9227 -54.0375 69.6478 45.2612 -83.7496 30.0985 149.9219 164.4517 -81.7002 38.1232 38.1351 151.9833 -88.1933 176.8097 -63.1459 54.7776 -70.9472 49.0973 167.0208 54.5581 174.6025 -67.474 -85.8076 127.3645 54.975 -15.1533 -158.3369 155.7754 8.9475 -63.442 -133.5703 83.2461 32.7018 -114.1261 173.4844 103.3561 -39.8275 -69.4222 51.9215 171.4417 164.2463 -74.41 45.1102 50.144 171.4878 -68.992 145.9467 -149.3939 8.3708 -60.9594 3.7 161.4647 -1.2853 63.3741 -138.8612 -146.2642 149.4902 0.6546 61.0634 -3.1822 -152.0177 3.029 -61.2166 149.9478 150.8681 -146.2197 1.2075 -61.1713 1.7408 149.168 -1.782 61.1302 -151.4426 -147.2644 146.2695 -11.0004 62.7919 -3.6742 -160.944 2.9823 -63.4837 139.2464 146.8231 -149.8659 -0.7502 -61.44 1.871 150.9867 -2.9212 60.3898 -150.4945 -1.4601 65.7385 -157.3962 -66.5489 0.6497 137.515 153.1494 -139.652 -2.7867 -0.469 -63.2901 154.2683 63.8407 1.0196 -141.422 -149.7283 147.4506 5.009 0.3604 64.3137 -146.0438 -65.4358 -1.4825 148.1599 141.7084 -154.3383 -4.6958 -2.8444 -65.674 145.8344 63.0437 0.2141 -148.2775 -160.328 136.8424 -11.6492 72.8319 2.2156 149.8534 -64.6133 -131.6984 -3.014 -65.0123 150.0983 60.8523 -1.146 -146.0354 -159.428 138.5737 -6.3156 2.1649 64.8407 -152.4377 -61.7359 0.9399 143.6615 158.0313 -139.2929 3.4286 -1.5344 -65.7528 146.3182 62.9161 -1.3024 -149.2313 -152.622 143.1595 -4.7694 1.6705 66.0709 -146.2339 -63.1726 1.2279 148.923 154.116 -141.4835 6.2116 2.7831 -63.4847 153.6803 65.5991 -0.6687 -143.5036 -150.3912 143.341 0.5061 1.0536 64.3301 -147.4445 -63.4583 -0.1817 148.0437 151.1666 -145.5568 2.6685 -1.629 -64.1209 144.3316 63.1443 0.6524 -150.8951 -150.0404 147.4677 -4.0797 -1.9257 -65.9925 145.0518 65.339 1.2723 -147.6835 -144.1135 151.8198 2.864 2.9193 65.8813 -145.3402 -64.2088 -1.2468 147.5317 161.3089 -135.7291 13.0494 3.3202 74.1349 -75.9053 140.8601 -152.865 1.9766 64.6207 -145.098 -62.88 -0.2358 150.0454 151.6689 -145.6869 4.5944 -1.3022 -64.8786 147.0552 63.3771 -0.1993 -148.2656 -152.0667 144.357 -3.7093 -0.0502 -63.7341 147.2558 62.1262 -1.5576 -150.5678 -147.5128 148.8034 -0.2068 0.7613 64.3744 -145.2236 -62.1554 1.4577 151.8597 147.4192 -148.9677 1.4343 -62.3004 1.3219 149.5832 -1.3311 62.2911 -149.4475 147.986 -148.3918 -0.1304 0.6794 -63.0628 148.926 64.7993 1.0571 -146.9541 -147.1594 149.0984 1.0872 61.5992 -0.9699 -148.9267 -0.5616 -63.1307 148.9125 -150.4332 146.9978 -0.9591 0.1476 64.4048 -148.0027 -64.4276 -0.1704 147.4221 148.2416 -147.5011 0.0913 -0.783 -64.324 146.3465 62.7609 -0.7801 -150.1096 -149.1937 147.2654 -2.0641 64.1036 1.1458 -148.198 0.9601 -61.9977 148.6586 -147.4848 149.5574 0.2136 -64.2156 -0.8101 148.0178 -0.708 62.6975 -148.4746 147.6534 -148.9411 -0.1132 62.8886 0.0962 -149.0451 1.3436 -61.4488 149.4099 -146.4539 150.7537 1.6124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00139 0.00273 0.00314 0.00339 0.00458 0.00878 0.01061 0.01088 0.01160 0.01186 0.01221 0.01380 0.01409 0.01434 0.01437 0.01496 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R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 2.06472 2.05528 2.05309 2.91605 5.02807 2.94843 2.91165 3.14162 2.05281 2.06845 2.88844 2.06102 2.05070 2.06193 2.04957 2.06701 2.05158 3.44316 3.45739 3.45424 3.44017 3.43904 3.26919 3.31866 3.39114 3.34336 3.78647 3.35780 3.37053 3.38464 3.37936 3.70788 3.28680 3.39223 3.42180 3.70812 3.36019 3.30825 3.84533 3.40894 3.39445 3.70927 3.33362 3.35241 3.31464 3.70118 3.34681 3.38342 3.68818 3.63501 3.37567 3.33289 3.36101 3.68427 3.35442 3.68447 3.37328 3.69227 3.68094 1.87954 1.85900 1.89734 1.89855 1.97348 1.95112 2.02572 1.84291 1.83141 1.94741 1.88345 1.96220 1.98622 1.91856 1.86083 2.04354 1.84084 1.91845 1.86928 1.94259 1.96801 1.91445 1.88216 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1397 244 244 13162.9587326755 40 40 40 1.00e+00 60 F 0.000000 1.092604 0.000000 1.087605 1.760349 0.000000 1.086449 1.746125 1.767490 0.000000 1.543110 2.157918 2.208953 2.192318 0.000000 2.471786 2.589581 2.807697 3.440654 1.560241 0.000000 2.901988 3.182657 2.831014 3.915972 2.183945 1.086300 0.000000 2.418016 2.081260 2.745214 3.433954 2.146923 1.094578 1.735672 0.000000 3.833502 3.829135 4.314410 4.679760 2.634850 1.528499 2.155860 2.125654 0.000000 4.057286 3.848914 4.736239 4.786501 2.985617 2.176477 3.056036 2.410742 1.090645 0.000000 4.312683 4.528282 4.795786 5.042953 2.878412 2.190270 2.621087 3.052930 1.085185 1.758500 0.000000 4.596064 4.496146 4.912194 5.538235 3.549870 2.156553 2.398601 2.509756 1.091128 1.762175 1.752887 0.000000 2.445502 2.673512 3.434091 2.638528 1.540779 2.507427 3.443588 2.883551 2.883723 2.691855 3.038845 3.947110 0.000000 3.432751 3.695684 4.338085 3.654110 2.206780 2.868485 3.761733 3.456300 2.709266 2.474276 2.535393 3.789103 1.084587 0.000000 2.673505 2.434077 3.696425 2.966524 2.157759 2.625631 3.683213 2.606954 2.885529 2.377231 3.346821 3.836038 1.093816 1.761921 0.000000 2.640581 2.973633 3.658535 2.366728 2.187314 3.464345 4.316710 3.768042 3.964667 3.742723 4.042060 5.029933 1.085647 1.754883 1.752839 0.000000 2.651779 3.593352 2.865671 2.977474 1.662471 2.679030 2.741010 3.548954 3.526500 4.135891 3.292604 4.358713 2.684278 2.918558 3.618875 2.995941 0.000000 3.833805 4.819491 4.160678 3.637771 3.091496 4.375058 4.556229 5.198711 5.000195 5.420526 4.552680 5.929166 3.428778 3.473453 4.506453 3.210896 1.822040 0.000000 4.214840 5.059431 4.159688 4.726501 3.114265 3.344597 2.936156 4.372849 3.792329 4.686529 3.264644 4.305419 4.145460 4.036701 5.004203 4.656673 1.829572 2.846939 0.000000 3.511653 4.490622 3.102277 3.910346 3.072677 3.616457 3.098060 4.381162 4.648385 5.482341 4.471213 5.186609 4.405762 4.710433 5.218139 4.696334 1.827907 2.845789 1.776874 0.000000 3.286518 4.378323 3.164299 3.172874 3.084282 4.258644 4.147295 4.936296 5.308408 5.891493 5.106731 6.096128 4.026833 4.426454 4.956624 3.902532 1.820457 1.729982 2.819060 1.739299 0.000000 4.362237 5.216523 4.682856 4.564624 3.100968 3.846589 3.933840 4.874164 4.039822 4.613841 3.317537 4.848452 3.490859 3.128793 4.518505 3.758507 1.819863 1.756159 1.783608 2.878406 2.822772 0.000000 4.955900 6.033372 4.936899 4.711735 4.506622 5.674150 5.569898 6.487842 6.444481 7.016777 5.979324 7.252941 5.133927 5.246238 6.180730 4.881078 3.004268 1.794512 3.386771 2.901520 1.778138 2.894518 0.000000 5.437167 6.425644 5.628632 5.365388 4.498181 5.474696 5.459935 6.447949 5.829570 6.380432 5.118094 6.628578 4.867865 4.610023 5.955296 4.794760 2.980284 1.769229 2.889940 3.400883 2.827879 1.803934 1.764078 0.000000 4.229585 5.019561 4.853638 3.593509 3.839452 5.336551 5.830581 5.925470 5.907164 5.976267 5.592665 6.961623 3.465399 3.615215 4.397847 2.678769 3.336284 2.003713 4.747273 4.618749 3.149526 3.415019 3.163610 3.308552 0.000000 5.218249 6.190639 4.891932 5.560317 4.489326 4.890600 4.307322 5.812956 5.536984 6.446583 5.050529 5.976103 5.615105 5.618756 6.529028 5.911639 2.971900 3.344760 1.791074 1.795089 2.806716 2.896483 2.850568 2.881801 5.327834 0.000000 5.599408 6.531295 5.615653 5.859176 4.497648 4.994194 4.707412 6.047800 5.227858 6.005620 4.459723 5.792788 5.197200 4.882695 6.193519 5.476915 2.964616 2.839062 1.788280 2.888396 3.306056 1.796268 2.845081 1.771054 4.729801 1.786325 0.000000 5.158631 5.717936 5.064386 5.945679 3.987468 3.371061 2.736751 4.325121 3.319180 4.371104 2.831209 3.327231 4.977618 4.737985 5.558509 5.786657 3.388359 4.701783 1.962128 3.282855 4.666100 3.317297 5.334229 4.646409 6.467313 3.167455 3.184195 0.000000 4.788696 5.858972 4.407070 4.828222 4.486154 5.322016 4.897008 6.090536 6.273466 7.041847 5.937770 6.885772 5.569290 5.809491 6.510961 5.569292 2.991268 2.859521 2.887643 1.810740 1.750649 3.401807 1.774017 2.884483 4.547537 1.763687 2.871875 4.623410 0.000000 3.662977 4.380634 2.787326 4.297042 3.783360 3.818520 3.006037 4.199468 5.092212 5.962647 5.272516 5.348020 5.314862 5.839470 5.828323 5.722624 3.311493 4.651193 3.298321 1.962254 3.262932 4.690784 4.667257 5.361445 6.174359 3.262388 4.677769 3.931236 3.252995 0.000000 3.286378 4.236676 3.125845 2.660741 3.909231 5.236470 5.284002 5.559244 6.497363 6.878186 6.539982 7.326164 4.625580 5.340215 5.338127 4.157567 3.396194 3.160976 4.766852 3.422691 2.034861 4.647625 3.121697 4.528830 3.399080 4.704940 5.315897 6.482319 3.262609 4.131833 0.000000 5.353116 5.943294 5.939145 5.585075 3.887007 4.333557 4.720296 5.311658 3.837144 4.100055 2.889994 4.641923 3.588813 2.700768 4.431188 3.981609 3.333034 3.277892 3.308254 4.703898 4.652185 1.962861 4.653431 3.223573 4.143287 4.673804 3.236778 3.994858 5.360099 6.327939 6.252500 0.000000 5.891092 6.944010 5.743845 5.926515 5.176137 5.967441 5.630712 6.912119 6.543130 7.294433 5.926659 7.170681 5.975261 5.894916 7.016768 5.995269 3.514340 2.869715 2.896197 2.914368 2.836281 2.912764 1.754034 1.790426 4.628157 1.778567 1.775085 4.576947 1.785065 4.665433 4.581991 4.639752 0.000000 6.223235 7.268815 6.222261 5.687073 6.061552 7.392179 7.369812 8.100504 8.218908 8.676435 7.786799 9.090281 6.474932 6.657063 7.484862 5.942316 4.763263 3.287010 5.345223 4.678565 3.284673 4.673109 1.958579 3.253973 3.619490 4.636419 4.633513 7.291499 3.259612 6.202750 3.542649 6.188331 3.249089 0.000000 7.031680 7.956586 7.376795 6.815405 6.043711 7.059266 7.190237 8.030381 7.160733 7.542210 6.326593 7.998174 6.009545 5.543619 7.074912 5.780264 4.725279 3.244320 4.672655 5.351857 4.597707 3.277659 3.233984 1.951701 3.872189 4.676094 3.279360 6.196451 4.660911 7.312548 5.970650 3.737443 3.283951 3.798551 0.000000 6.694502 7.577075 6.168019 7.175148 6.055614 6.088962 5.256280 6.934767 6.662811 7.688095 6.225048 6.818790 7.309161 7.304112 8.124896 7.723421 4.730527 5.294316 3.274309 3.266972 4.581634 4.676261 4.611059 4.655327 7.273054 1.949630 3.275985 3.662781 3.227406 3.807063 6.277829 6.226898 3.243364 6.160559 6.233760 0.000000 7.333267 8.175042 7.384818 7.676059 6.070336 6.268030 5.951538 7.356908 6.096822 6.871095 5.154023 6.464687 6.608367 6.052675 7.536900 6.998474 4.721543 4.613469 3.267795 4.664231 5.255772 3.269040 4.606160 3.238695 6.319123 3.269043 1.949736 3.687391 4.641429 6.230175 7.260898 3.762344 3.238229 6.159718 3.849135 3.867220 0.000000 5.903814 6.923859 5.265424 5.858486 6.006597 6.788345 6.244127 7.386154 7.917593 8.705678 7.710866 8.444805 7.185229 7.579842 8.040638 7.100561 4.729107 4.617808 4.672228 3.278116 3.227244 5.354009 3.245641 4.668669 5.981921 3.282044 4.678572 6.164245 1.953863 3.774092 3.763990 7.313104 3.296065 3.806752 6.222002 3.847726 6.235749 0.000000 7.790032 8.856096 7.574317 7.766436 7.123921 7.874739 7.467094 8.827252 8.383839 9.157363 7.695670 8.945922 7.882604 7.741058 8.938780 7.843798 5.462208 4.647164 4.671505 4.689648 4.615943 4.689106 3.227616 3.270344 6.144553 3.265613 3.265690 6.069513 3.261263 6.196819 6.072820 6.159128 1.947869 3.803768 3.875206 3.820147 3.818340 3.890473 0.000000 3.482532 4.367033 3.803206 2.649531 3.758367 5.288145 5.602005 5.691585 6.296817 6.496916 6.222101 7.266861 3.945898 4.528923 4.742741 3.211013 3.321425 2.513085 4.893227 4.055674 2.403667 4.188267 3.023303 4.042665 1.923565 5.148208 5.212491 6.678645 3.910785 5.206990 1.596932 5.463617 4.694653 3.298986 5.126650 6.964642 7.071866 4.877347 6.227191 0.000000 C5H12B12Br11(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1068.7295 AuxInfo=1/0/N:9,1,13,6,5,17,21,18,20,22,19,23,29,24,26,27,33,31,25,30,32,28,34,38,35,36,37,39/E:(2,3)(8,9)(10,11)(12,13)(14,15)(19,20)(21,22)(23,24)(25,26)/CRV:6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.2/rA:40nCHHHCCHHCHHHCHHHB6B6B6B6B6B6B6B6BrB6B6BrB6BrBr2BrB6BrBrBrBrBrBrH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s9;s9;s9;s5;s13;s13;s13;s5;s17;s17;s17s19;s17s18s20;s17s18s19;s18s21;s18s22s23;s18;s19s20;s19s22s24s26;s19;s20s21s23s26;s20;s21;s22;s23s24s26s27s29;s23;s24;s26;s27;s29;s33;s31;/rC:1.3267,3.6168,-1.7421;2.0205,4.4239,-1.9892;1.1476,3.0455,-2.6501;.3975,4.0906,-1.4381;1.9368,2.7702,-.6054;3.3847,2.4231,-1.0717;3.3659,1.5521,-1.7206;3.7167,3.2519,-1.705;4.4412,2.2384,.0174;4.677,3.1849,.5052;4.134,1.536,.7854;5.3616,1.8539,-.4248;2.0429,3.7325,.5933;2.4103,3.2546,1.4949;2.7323,4.5416,.3355;1.086,4.1905,.8241;1.0271,1.4131,-.2978;-.4148,1.3519,.8143;1.6433,-.3086,-.2402;.588,.1875,-1.5809;-.677,1.157,-.8846;1.0316,.4566,1.2503;-1.6696,.204,.2416;-.6028,-.2335,1.5767;-1.1958,3.0214,1.6003;.3917,-1.438,-.845;.6699,-1.2699,.9115;3.4949,-.899,-.5101;-1.0509,-.5117,-1.2591;1.1983,.3719,-3.4367;-1.8074,2.6283,-1.7202;2.1572,.9013,2.7957;-.9839,-1.41,.282;-3.5823,.527,.5124;-1.2915,-.4087,3.3944;.8467,-3.0599,-1.8266;1.4545,-2.7028,1.9759;-2.2566,-.9707,-2.7265;-2.0988,-2.9743,.6046;-1.7787,3.189,-.2252; 0.0587936 0.0563187 0.0556478 2 -28813.0355787 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.38D-13 1.00D-09 XBig12= 4.85D+02 4.93D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.38D-13 1.00D-09 XBig12= 1.13D+02 1.44D+00. 120 vectors produced by pass 2 Test12= 2.38D-13 1.00D-09 XBig12= 2.21D+00 1.52D-01. 120 vectors produced by pass 3 Test12= 2.38D-13 1.00D-09 XBig12= 3.69D-02 1.48D-02. 120 vectors produced by pass 4 Test12= 2.38D-13 1.00D-09 XBig12= 2.45D-04 1.64D-03. 120 vectors produced by pass 5 Test12= 2.38D-13 1.00D-09 XBig12= 7.21D-07 6.86D-05. 91 vectors produced by pass 6 Test12= 2.38D-13 1.00D-09 XBig12= 2.01D-09 3.19D-06. 3 vectors produced by pass 7 Test12= 2.38D-13 1.00D-09 XBig12= 4.96D-12 2.01D-07. 3 vectors produced by pass 8 Test12= 2.38D-13 1.00D-09 XBig12= 3.26D-14 8.78D-09. 3 vectors produced by pass 9 Test12= 2.38D-13 1.00D-09 XBig12= 3.63D-13 2.85D-08. 3 vectors produced by pass 10 Test12= 2.38D-13 1.00D-09 XBig12= 1.43D-13 1.48D-08. 3 vectors produced by pass 11 Test12= 2.38D-13 1.00D-09 XBig12= 4.80D-13 2.98D-08. 3 vectors produced by pass 12 Test12= 2.38D-13 1.00D-09 XBig12= 3.00D-13 2.42D-08. 3 vectors produced by pass 13 Test12= 2.38D-13 1.00D-09 XBig12= 4.25D-13 3.27D-08. 3 vectors produced by pass 14 Test12= 2.38D-13 1.00D-09 XBig12= 2.53D-13 1.80D-08. 3 vectors produced by pass 15 Test12= 2.38D-13 1.00D-09 XBig12= 1.55D-13 1.76D-08. 3 vectors produced by pass 16 Test12= 2.38D-13 1.00D-09 XBig12= 8.14D-14 1.07D-08. 3 vectors produced by pass 17 Test12= 2.38D-13 1.00D-09 XBig12= 2.69D-13 2.47D-08. 3 vectors produced by pass 18 Test12= 2.38D-13 1.00D-09 XBig12= 1.34D-13 1.37D-08. 3 vectors produced by pass 19 Test12= 2.38D-13 1.00D-09 XBig12= 2.54D-13 1.67D-08. 3 vectors produced by pass 20 Test12= 2.38D-13 1.00D-09 XBig12= 8.26D-14 1.14D-08. 3 vectors produced by pass 21 Test12= 2.38D-13 1.00D-09 XBig12= 3.74D-13 2.17D-08. 3 vectors produced by pass 22 Test12= 2.38D-13 1.00D-09 XBig12= 3.04D-14 5.98D-09. 3 vectors produced by pass 23 Test12= 2.38D-13 1.00D-09 XBig12= 9.08D-14 1.41D-08. 3 vectors produced by pass 24 Test12= 2.38D-13 1.00D-09 XBig12= 6.78D-14 1.30D-08. 3 vectors produced by pass 25 Test12= 2.38D-13 1.00D-09 XBig12= 1.49D-13 1.68D-08. 3 vectors produced by pass 26 Test12= 2.38D-13 1.00D-09 XBig12= 2.44D-14 5.82D-09. 3 vectors produced by pass 27 Test12= 2.38D-13 1.00D-09 XBig12= 1.04D-13 1.44D-08. 3 vectors produced by pass 28 Test12= 2.38D-13 1.00D-09 XBig12= 7.39D-14 8.83D-09. 3 vectors produced by pass 29 Test12= 2.38D-13 1.00D-09 XBig12= 1.07D-13 1.53D-08. 3 vectors produced by pass 30 Test12= 2.38D-13 1.00D-09 XBig12= 5.23D-14 7.85D-09. 3 vectors produced by pass 31 Test12= 2.38D-13 1.00D-09 XBig12= 4.51D-14 9.95D-09. 3 vectors produced by pass 32 Test12= 2.38D-13 1.00D-09 XBig12= 6.32D-14 1.06D-08. 3 vectors produced by pass 33 Test12= 2.38D-13 1.00D-09 XBig12= 3.43D-14 7.30D-09. 3 vectors produced by pass 34 Test12= 2.38D-13 1.00D-09 XBig12= 7.27D-14 9.59D-09. 3 vectors produced by pass 35 Test12= 2.38D-13 1.00D-09 XBig12= 5.56D-14 1.06D-08. 3 vectors produced by pass 36 Test12= 2.38D-13 1.00D-09 XBig12= 3.40D-14 8.95D-09. 3 vectors produced by pass 37 Test12= 2.38D-13 1.00D-09 XBig12= 9.11D-14 1.70D-08. 3 vectors produced by pass 38 Test12= 2.38D-13 1.00D-09 XBig12= 3.03D-14 9.13D-09. 3 vectors produced by pass 39 Test12= 2.38D-13 1.00D-09 XBig12= 6.50D-14 1.05D-08. 3 vectors produced by pass 40 Test12= 2.38D-13 1.00D-09 XBig12= 2.17D-14 6.41D-09. 3 vectors produced by pass 41 Test12= 2.38D-13 1.00D-09 XBig12= 5.20D-14 1.02D-08. 3 vectors produced by pass 42 Test12= 2.38D-13 1.00D-09 XBig12= 3.10D-14 6.63D-09. 3 vectors produced by pass 43 Test12= 2.38D-13 1.00D-09 XBig12= 1.04D-13 1.48D-08. 3 vectors produced by pass 44 Test12= 2.38D-13 1.00D-09 XBig12= 3.90D-14 8.23D-09. 3 vectors produced by pass 45 Test12= 2.38D-13 1.00D-09 XBig12= 1.08D-13 1.43D-08. 3 vectors produced by pass 46 Test12= 2.38D-13 1.00D-09 XBig12= 2.18D-14 5.70D-09. 3 vectors produced by pass 47 Test12= 2.38D-13 1.00D-09 XBig12= 9.01D-14 1.31D-08. 3 vectors produced by pass 48 Test12= 2.38D-13 1.00D-09 XBig12= 4.47D-14 8.05D-09. 3 vectors produced by pass 49 Test12= 2.38D-13 1.00D-09 XBig12= 8.25D-14 1.39D-08. 3 vectors produced by pass 50 Test12= 2.38D-13 1.00D-09 XBig12= 2.73D-14 6.84D-09. 3 vectors produced by pass 51 Test12= 2.38D-13 1.00D-09 XBig12= 1.16D-13 1.44D-08. 3 vectors produced by pass 52 Test12= 2.38D-13 1.00D-09 XBig12= 2.07D-14 6.26D-09. 3 vectors produced by pass 53 Test12= 2.38D-13 1.00D-09 XBig12= 1.15D-13 1.27D-08. 3 vectors produced by pass 54 Test12= 2.38D-13 1.00D-09 XBig12= 1.64D-14 4.37D-09. 3 vectors produced by pass 55 Test12= 2.38D-13 1.00D-09 XBig12= 9.36D-14 1.36D-08. 3 vectors produced by pass 56 Test12= 2.38D-13 1.00D-09 XBig12= 1.97D-14 4.97D-09. 3 vectors produced by pass 57 Test12= 2.38D-13 1.00D-09 XBig12= 8.60D-14 1.20D-08. 2 vectors produced by pass 58 Test12= 2.38D-13 1.00D-09 XBig12= 1.09D-14 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 966 with 123 vectors. Isotropic polarizability for W= 0.000000 411.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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14.80793 14.82452 14.84054 14.87570 14.90985 14.95065 14.96597 15.03502 15.05950 15.45098 23.26292 23.63074 23.77991 23.87915 24.00620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C H H H C C H H C H H H C H H H B B B B B B B B Br B B Br B Br Br Br B Br Br Br Br Br Br H -0.333701 0.061653 0.103037 0.055052 0.374550 -0.165724 0.080638 0.037341 -0.242918 0.058074 0.091540 0.066009 -0.350760 0.107943 0.062838 0.074181 0.076864 0.155603 0.226937 -0.024875 0.147274 0.014102 -0.005822 -0.309797 -0.065083 0.002770 0.014160 -0.182938 -0.300033 -0.183237 0.134880 -0.187033 0.267722 -0.160524 -0.154388 -0.162192 -0.161404 -0.153566 -0.165933 0.096759 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 9 13 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C C C B B B B B B B B Br B B Br B Br Br Br B Br Br Br Br Br Br -0.113960 0.374550 -0.047745 -0.027294 -0.105799 0.076864 0.155603 0.226937 -0.024875 0.147274 0.014102 -0.005822 -0.309797 -0.065083 0.002770 0.014160 -0.182938 -0.300033 -0.183237 0.231639 -0.187033 0.267722 -0.160524 -0.154388 -0.162192 -0.161404 -0.153566 -0.165933 -1.00000 418.236 8.846 412.400 0.435 -1.468 404.462 718.080 -13.254 709.705 8.905 7.046 756.102 -2.6801 -0.0119 -0.0080 0.0105 2.6713 3.5429 46.7771 64.7078 70.1701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.7771 64.7077 70.1700 73.1772 74.1884 76.3127 79.9032 81.2281 82.6182 85.9107 88.6493 91.0011 91.7227 94.2593 97.2444 101.9143 103.3901 105.9444 119.3862 124.8534 127.6354 142.7127 170.6754 182.1470 188.0425 191.0468 192.6268 193.3429 203.9129 205.2407 208.0046 235.6114 241.2370 247.6383 281.8132 296.3783 329.8716 355.2514 401.5642 404.0084 407.1344 412.7198 421.7083 441.6430 459.7220 490.4535 538.7572 561.9355 565.7656 573.6732 578.2863 588.2136 596.4539 610.3161 648.8582 657.8895 675.4096 686.8312 708.8886 715.0062 727.7659 731.4998 732.7630 742.0800 764.0440 777.2187 783.5410 801.2971 816.9391 874.8676 878.2380 900.1539 914.8715 927.9012 931.6728 934.9561 946.2771 951.4181 958.8108 960.9570 974.2965 984.6371 991.7677 1025.9584 1032.1348 1066.1584 1092.0266 1169.3232 1207.4493 1218.6095 1287.6077 1332.6491 1378.0527 1402.9914 1422.6116 1429.3953 1494.6602 1498.5199 1501.0506 1507.7177 1514.5259 1521.4656 1530.1484 2998.1739 3017.7075 3028.5951 3037.6554 3080.5974 3095.2480 3116.5302 3117.3603 3137.1254 3146.9777 3159.9260 4.0373 14.4010 26.2085 29.1402 48.3049 54.7516 34.4648 47.6253 55.9617 71.0446 34.0627 57.6128 50.9307 23.5967 29.2667 44.0431 27.3349 36.9757 34.6149 21.2183 6.0877 5.8092 3.0549 39.6938 63.9479 58.6137 62.8389 63.7361 48.0582 67.7834 65.3539 2.8207 1.6521 1.7312 2.0690 1.5348 1.3603 1.3214 3.8007 6.9581 9.3897 6.4044 4.6202 6.2553 7.4697 3.5070 2.3837 6.4264 9.3822 5.5004 4.1799 9.8546 5.1161 1.1868 8.4886 8.9463 7.7409 8.5110 4.3887 5.8654 10.4092 10.2567 6.8427 9.7899 10.8556 9.0601 2.1610 1.5411 7.4676 6.2317 6.8215 4.8413 3.9795 7.3549 9.8625 10.3184 8.1283 1.6353 4.8762 6.7363 9.3974 7.0832 10.6799 1.3449 1.7727 2.0675 1.4279 2.5699 2.5038 2.0978 1.0727 1.2107 1.2993 1.1902 1.2253 1.2039 1.0442 1.0477 1.0487 1.0476 1.0625 1.0537 1.0495 1.0742 1.0563 1.0495 1.0418 1.0996 1.0833 1.0794 1.0842 1.1011 1.0950 1.1004 0.0052 0.0355 0.0760 0.0919 0.1566 0.1879 0.1296 0.1851 0.2251 0.3089 0.1577 0.2811 0.2525 0.1235 0.1631 0.2695 0.1722 0.2445 0.2907 0.1949 0.0584 0.0697 0.0524 0.7759 1.3323 1.2605 1.3738 1.4038 1.1774 1.6823 1.6660 0.0923 0.0566 0.0626 0.0968 0.0794 0.0872 0.0983 0.3611 0.6692 0.9170 0.6427 0.4841 0.7189 0.9301 0.4970 0.4076 1.1956 1.7694 1.0665 0.8236 2.0089 1.0724 0.2604 2.1056 2.2814 2.0805 2.3655 1.2994 1.7667 3.2482 3.2336 2.1647 3.1764 3.7337 3.2246 0.7817 0.5830 2.9364 2.8102 3.1000 2.3113 1.9625 3.7310 5.0439 5.3143 4.2883 0.8721 2.6412 3.6651 5.2558 4.0460 6.1893 0.8341 1.1126 1.3846 1.0033 2.0703 2.1507 1.8355 1.0478 1.2668 1.4538 1.3803 1.4611 1.4493 1.3744 1.3862 1.3921 1.4031 1.4359 1.4372 1.4478 5.6891 5.6673 5.6718 5.6639 6.1481 6.1148 6.1768 6.2080 6.3847 6.3892 6.4735 2.6497 0.0574 0.1924 0.0692 2.8174 0.3443 0.2926 1.9876 0.0974 0.1192 0.7631 1.0488 0.0975 19.3301 3.6008 0.4185 0.0135 0.2845 3.9176 27.2640 0.2953 2.1524 0.1689 7.2863 0.0133 0.4321 0.1660 0.0016 0.2683 0.0134 0.1217 0.4899 0.2141 0.1569 0.0768 0.1698 0.5463 0.8631 0.3185 3.7756 1.2632 8.2012 12.1140 23.0919 16.3906 11.0361 5.5412 80.6050 5.1673 95.1280 89.1279 0.3214 120.4979 29.7477 0.9823 17.4547 9.6698 4.8318 106.5674 65.6239 9.5504 3.6835 45.1560 6.6860 0.8565 0.2495 3.8448 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0.293912e+01 0.468217 1.078109 4 0.281716e+01 0.449811 1.035729 5 0.277836e+01 0.443788 1.021860 6 0.270018e+01 0.431393 0.993320 7 0.257745e+01 0.411190 0.946800 8 0.253488e+01 0.403958 0.930148 9 0.249168e+01 0.396493 0.912959 10 0.239490e+01 0.379288 0.873343 11 0.231985e+01 0.365459 0.841501 12 0.225897e+01 0.353911 0.814910 13 0.224091e+01 0.350425 0.806883 14 0.217961e+01 0.338380 0.779148 15 0.211154e+01 0.324599 0.747417 16 0.201297e+01 0.303838 0.699613 17 0.198366e+01 0.297467 0.684944 18 0.193483e+01 0.286644 0.660022 19 0.171198e+01 0.233498 0.537648 20 0.163490e+01 0.213492 0.491583 21 0.159818e+01 0.203627 0.468868 22 0.142374e+01 0.153430 0.353286 23 0.118049e+01 0.072064 0.165933 24 0.110186e+01 0.042127 0.097002 25 0.106509e+01 0.027386 0.063058 26 0.104720e+01 0.020029 0.046117 27 0.103801e+01 0.016200 0.037301 28 0.103389e+01 0.014473 0.033326 29 0.976369e+00 -0.010386 -0.023915 30 0.969549e+00 -0.013430 -0.030924 31 0.955624e+00 -0.019713 -0.045391 32 0.833872e+00 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1.200865 6 0.324609e+01 0.511360 1.177450 7 0.312550e+01 0.494919 1.139594 8 0.308373e+01 0.489076 1.126139 9 0.304136e+01 0.483067 1.112304 10 0.294654e+01 0.469313 1.080632 11 0.287312e+01 0.458354 1.055398 12 0.281365e+01 0.449269 1.034481 13 0.279602e+01 0.446540 1.028195 14 0.273623e+01 0.437152 1.006580 15 0.266993e+01 0.426500 0.982052 16 0.257414e+01 0.410632 0.945516 17 0.254570e+01 0.405808 0.934407 18 0.249839e+01 0.397661 0.915649 19 0.228350e+01 0.358600 0.825708 20 0.220965e+01 0.344324 0.792834 21 0.217457e+01 0.337374 0.776832 22 0.200898e+01 0.302976 0.697628 23 0.178202e+01 0.250912 0.577745 24 0.171000e+01 0.232996 0.536494 25 0.167661e+01 0.224432 0.516775 26 0.166044e+01 0.220223 0.507083 27 0.165215e+01 0.218050 0.502079 28 0.164844e+01 0.217074 0.499832 29 0.159695e+01 0.203291 0.468095 30 0.159088e+01 0.201638 0.464289 31 0.157853e+01 0.198252 0.456491 32 0.147229e+01 0.167992 0.386817 33 0.145390e+01 0.162534 0.374247 34 0.143410e+01 0.156578 0.360535 35 0.134531e+01 0.128822 0.296623 36 0.131450e+01 0.118761 0.273456 37 0.125557e+01 0.098840 0.227588 38 0.121964e+01 0.086231 0.198554 39 0.116825e+01 0.067535 0.155505 40 0.116595e+01 0.066679 0.153534 41 0.116306e+01 0.065601 0.151053 42 0.115804e+01 0.063722 0.146726 43 0.115032e+01 0.060819 0.140040 44 0.113468e+01 0.054872 0.126347 45 0.112205e+01 0.050013 0.115159 46 0.110349e+01 0.042768 0.098476 47 0.108024e+01 0.033522 0.077187 48 0.107115e+01 0.029850 0.068731 49 0.106975e+01 0.029284 0.067429 50 0.106697e+01 0.028151 0.064821 51 0.106540e+01 0.027511 0.063348 52 0.106215e+01 0.026185 0.060293 53 0.105958e+01 0.025134 0.057873 54 0.105551e+01 0.023463 0.054025 0.100000e+01 0.000000 0.000000 0.138017e+10 9.139933 21.045473 0.639370e+08 7.805753 17.973410 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1359 7.2291 -1.4033 7.6675 -341.4663 -326.6283 -340.7967 -8.5631 2.2154 -3.3714 -5.1692 9.6688 -4.4996 -8.5631 2.2154 -3.3714 -124.5576 -61.3335 18.0446 -71.1787 -23.4851 -1.4037 -46.0958 -21.9500 1.2311 6.3602 -8486.9102 -7950.1054 -7064.0561 -383.4582 49.3470 -441.4798 59.7014 66.6732 60.4341 -2707.6928 -2570.5555 -2492.6684 0.7246 33.0378 -133.1510 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -28813.0355787 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