Gaussian 16 GINC-PAULA07 MR11XIBY Title AS64L-G16RevC.02 21-Oct-2025 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 35 35 244 244 1170 (5D, 7F) def2TZVPP 99 99 C1[X(C6H6B12Br11)] C1[X(C6H6B12Br11)] RB3LYP def2TZVPP FOpt # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj scf=(maxconventionalcycles=150,xqc) 1080.7402000000002 -1 1 AuxInfo=1/0/N:31,27,29,25,26,24,2,1,8,12,3,7,9,5,10,6,11,4,13,19,23,14,18,20,16,21,17,22,15;35/E:(2,3)(4,5)(8,9,10,11,12)(13,14,15,16,17)(19,20,21,22,23)(24,25,26,27,28);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6;/rA:35nB6B6B6B6B6B6B6B6B6B6B6B6BrBrBrBrBrBrBrBrBrBrBrC3C3C3C3HC3HC3HHHH0/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;;/rC:-.3576,1.4562,.8379;-1.7069,.268,.5943;-1.3407,-.5711,-.9634;1.4509,-.256,-.5583;1.1383,.5528,.9644;.8299,-1.1775,.8261;-.9153,-1.3677,.5732;-1.0048,1.1743,-.7973;.7448,1.3699,-.5628;.1455,.1174,-1.6728;.2012,-1.4571,-.82;-.3255,-.1139,1.6876;-.4384,3.3448,1.9418;-2.9241,-1.3114,-2.2508;3.5561,-.5055,-1.1399;2.9081,1.2205,2.0931;2.0604,-2.6373,1.8664;-1.8162,-3.2168,1.301;-2.1627,2.6836,-1.8401;1.8618,3.0918,-1.279;.5033,.2555,-3.8079;.6411,-3.2934,-1.889;-.5876,-.2286,3.8387;-3.1981,.5194,1.0703;-4.1466,-.5093,1.091;-3.6503,1.7921,1.436;-5.4597,-.2909,1.4867;-3.8687,-1.5023,.7853;-4.9607,2.0216,1.834;-2.9788,2.6317,1.4024;-5.8751,.9775,1.8685;-6.1583,-1.118,1.4878;-5.2648,3.0236,2.1093;-6.8981,1.1518,2.1777;3.7193,.4098,.566; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/mr11xiby-G16-17315645/Gau-3153981.inp" -scrdir="/work/mr11xiby-G16-17315645/" Mem=565760MB CPU=2-15,18-31,34-47,50-63,66-79,82-95,98-111,114-125 Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/B12Br11_C6H6_ins.chk # 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 H35 and Br15 Dist= 3.67D+00. Add virtual bond connecting atoms H35 and Br16 Dist= 3.61D+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 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 15 16 24 24 25 25 26 26 27 27 29 29 31 2 5 8 9 12 13 3 7 8 12 24 7 8 10 11 14 5 6 9 10 11 15 6 9 12 16 7 11 12 17 11 12 18 9 10 19 10 20 11 21 22 23 35 35 25 26 27 28 29 30 31 32 31 33 34 1.8144 1.7521 1.7811 1.7846 1.7855 2.189 1.8068 1.8173 1.8031 1.8026 1.5854 1.7823 1.7851 1.785 1.7841 2.1708 1.7523 1.7752 1.7726 1.7566 1.753 2.1983 1.763 1.7762 1.7636 2.2026 1.7737 1.7841 1.7912 2.1743 1.7876 1.7782 2.1818 1.7761 1.7907 2.1694 1.7776 2.1738 1.7915 2.1693 2.1699 2.17 1.9428 1.9098 1.3993 1.3992 1.3887 1.0755 1.3886 1.0756 1.3883 1.0827 1.3883 1.0827 1.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 4 5 2 2 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 15 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 16 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 5 9 13 8 13 12 13 12 13 13 3 7 24 12 24 8 24 12 24 24 10 11 14 8 10 14 11 14 14 14 10 11 15 9 10 15 11 15 15 15 4 6 16 12 16 9 16 12 16 16 7 12 17 7 11 17 17 12 17 17 6 11 18 6 12 18 18 12 18 18 3 10 19 9 10 19 9 19 19 19 4 10 20 8 20 8 10 20 20 20 4 9 21 8 21 11 21 11 21 21 4 6 22 7 22 10 22 10 22 22 6 7 23 5 6 23 7 23 23 23 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 16 107.8801 108.8093 127.246 107.1543 116.0986 107.7153 125.8819 108.6594 117.4068 121.285 105.6107 105.489 123.7344 105.6156 121.5448 105.891 123.7766 106.0304 121.2182 124.9109 109.407 109.6644 121.4518 108.1731 108.4413 122.205 108.388 121.7227 120.209 120.5775 108.7042 108.594 116.9446 109.8032 110.1931 118.8455 110.1307 119.0033 124.6041 124.4331 109.1183 110.5465 124.5222 109.263 116.2235 110.1985 118.5714 110.0358 118.6299 124.8444 106.7795 107.0071 121.5792 106.7738 106.73 121.4942 123.5773 108.0315 122.3862 122.2499 109.2937 109.0352 125.385 108.0477 107.717 124.5987 116.7189 108.4519 118.3899 121.7025 107.9705 107.989 121.6772 109.6982 109.3198 120.8525 107.7795 122.3501 120.8403 121.2329 106.7613 108.4138 122.5307 106.9579 121.5154 106.326 106.7055 122.2664 123.3614 121.7079 106.5345 107.7178 123.5764 107.0161 121.0286 107.8154 123.3366 108.1521 120.9382 121.2893 106.7283 107.5089 123.7709 107.136 120.5914 108.2033 121.0482 107.9155 123.5657 121.0357 107.7477 108.4097 121.0715 107.8972 109.1707 121.324 106.5517 121.7842 121.5501 122.9482 78.1495 78.6325 121.6909 121.7813 116.4713 121.9711 119.963 118.0631 122.0204 120.0069 117.9685 120.3287 119.3605 120.3093 120.2845 119.3986 120.315 118.8991 120.5495 120.548 150.0441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 5 5 5 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 1 1 1 12 12 12 24 24 24 1 1 1 8 8 8 24 24 24 7 7 7 12 12 12 24 24 24 3 3 3 8 8 8 24 24 24 1 1 3 3 7 7 8 8 12 12 8 8 8 10 10 10 14 14 14 7 7 7 11 11 11 14 14 14 2 2 2 7 7 7 14 14 14 2 2 2 8 8 8 14 14 14 10 10 10 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 6 6 6 11 11 11 15 15 15 5 5 5 6 6 6 15 15 15 5 5 5 9 9 9 15 15 15 5 6 9 10 11 1 1 1 9 9 9 16 16 16 6 6 6 12 12 12 16 16 16 4 4 4 9 9 9 16 16 16 1 4 6 9 12 4 4 4 5 5 5 17 17 17 5 5 5 12 12 12 17 17 17 4 4 4 11 11 11 17 17 17 2 2 2 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 1 1 1 5 5 5 20 20 20 8 8 8 9 9 9 21 21 21 4 5 2 2 26 26 2 2 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 16 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 24 24 24 24 24 24 24 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 3 7 24 3 7 24 3 7 24 4 6 16 4 6 16 4 6 16 3 10 19 3 10 19 3 10 19 4 10 20 4 10 20 4 10 20 6 7 23 6 7 23 6 7 23 10 11 14 10 11 14 10 11 14 6 11 18 6 11 18 6 11 18 9 10 19 9 10 19 9 10 19 5 6 23 5 6 23 5 6 23 25 26 25 26 25 26 25 26 25 26 6 12 18 6 12 18 6 12 18 1 9 19 1 9 19 1 9 19 4 9 21 4 9 21 4 9 21 4 6 22 4 6 22 4 6 22 1 12 16 1 12 16 1 12 16 7 12 17 7 12 17 7 12 17 1 8 20 1 8 20 1 8 20 3 8 21 3 8 21 3 8 21 3 7 22 3 7 22 3 7 22 35 35 35 35 35 7 11 17 7 11 17 7 11 17 8 10 20 8 10 20 8 10 20 2 7 23 2 7 23 2 7 23 35 35 35 35 35 2 3 18 2 3 18 2 3 18 3 10 22 3 10 22 3 10 22 1 2 23 1 2 23 1 2 23 4 10 22 4 10 22 4 10 22 1 5 23 1 5 23 1 5 23 4 5 20 4 5 20 4 5 20 4 11 21 4 11 21 4 11 21 3 11 21 3 11 21 3 11 21 6 7 22 6 7 22 6 7 22 16 15 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 -61.8203 -0.4304 151.064 2.0549 63.4447 -145.0609 152.494 -146.1161 5.3783 64.5198 -0.3993 -151.7675 1.0781 -63.8411 144.7908 -145.4608 149.6201 -1.7481 61.9278 -1.3826 -148.6254 -1.0664 -64.3768 148.3804 -155.7433 140.9463 -6.2965 -64.0158 -1.5027 148.8847 -0.1795 62.3336 -147.2789 142.2399 -155.2469 -4.8595 64.2655 1.2406 -149.1941 1.0299 -61.995 147.5702 -139.658 157.3171 6.8824 -1.8694 62.4941 -149.0962 -63.5371 0.8264 149.2361 146.1378 -149.4987 -1.089 1.1042 -62.953 147.5067 62.6184 -1.4388 -150.9791 -150.3748 145.568 -3.9723 -62.315 1.5234 149.6759 -0.8654 62.973 -148.8745 149.6408 -146.5208 1.6317 62.0927 -0.9662 -150.2907 0.235 -62.8239 147.8516 -148.8721 148.069 -1.2554 -167.8462 14.9833 50.0029 -127.1675 -21.4401 161.3894 120.7962 -56.3743 -94.4453 88.3842 -63.7254 0.2708 153.2163 0.0579 64.054 -143.0004 146.8682 -149.1356 3.8099 0.4953 64.1179 -148.7019 -63.2302 0.3924 147.5726 150.079 -146.2984 0.8818 64.2919 0.9936 -148.3088 -0.4185 -63.7168 146.9808 -148.0081 148.6936 -0.6088 -63.7217 -0.3789 149.1121 0.4056 63.7484 -146.7607 147.5474 -149.1098 0.3812 -0.3555 64.7041 -147.4291 -65.5534 -0.4937 147.373 147.2814 -147.659 0.2078 64.2244 1.388 -146.0733 -0.5989 -63.4353 149.1034 -153.9006 143.263 -4.1983 -0.7558 -63.7791 146.7513 64.3371 1.3138 -148.1559 -142.5623 154.4144 4.9447 -63.364 -0.5089 148.2263 0.6311 63.4861 -147.7786 152.0678 -145.0772 3.6581 63.4782 0.5989 -148.0952 -1.067 -63.9463 147.3596 -152.3983 144.7225 -3.9716 0.1679 -68.673 69.7091 142.1445 -141.2901 1.0849 64.3837 -148.468 -64.2141 -0.9153 146.233 154.3705 -142.3307 4.8176 64.4903 1.0773 -145.8992 -1.0008 -64.4138 148.6096 -154.1198 142.4673 -4.5093 -63.9888 0.1833 148.5743 0.4771 64.6493 -146.9597 151.5592 -144.2686 4.1224 -141.8831 -0.4441 68.8418 -69.3338 141.8358 -63.645 0.3227 146.6909 -1.3491 62.6185 -151.0132 147.4102 -148.6222 -2.2539 -62.8687 0.3929 146.6418 -0.2322 63.0294 -150.7217 150.3446 -146.3938 -0.1449 -1.4696 62.9408 -147.8169 -63.6508 0.7596 150.0019 145.7238 -149.8658 -0.6235 63.4323 0.8254 -149.0335 -0.4868 -63.0937 147.0474 -144.5885 152.8046 2.9457 -0.9343 -63.2414 148.8257 62.4956 0.1886 -147.7443 -154.8265 142.8664 -5.0665 63.1872 1.1481 -148.0449 -1.0268 -63.0659 147.7411 -148.7992 149.1617 -0.0312 1.1689 63.523 -146.6687 -63.404 -1.0499 148.7584 148.586 -149.0598 0.7484 0.318 -62.9253 150.5901 62.4363 -0.8069 -147.2915 -150.3613 146.3954 -0.0892 -62.8433 0.1319 150.9027 0.2623 63.2375 -145.9917 146.6062 -150.4186 0.3522 -1.016 1.1055 -178.9606 0.4326 -1.6475 177.7457 178.9918 -0.2528 1.6813 -177.5633 0.5111 -179.9234 -178.8932 0.6724 -0.5779 179.9248 178.6814 -0.8158 0.6686 179.997 -178.8928 0.4356 -0.6361 -179.9645 178.8565 -0.4719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1343 A 1170 A 2274 1343 12387.5429874657 35 1.00e+00 60 F Berny optimization. local minimum Step number 12 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00321 0.01126 0.02073 0.02160 0.02178 0.02190 0.02212 0.02241 0.02241 0.02243 0.02248 0.02387 0.02872 0.03218 0.03283 0.03320 0.03523 0.03548 0.03815 0.03894 0.03967 0.04158 0.04227 0.04308 0.04348 0.04433 0.04519 0.04548 0.04597 0.04639 0.04719 0.04738 0.04798 0.04828 0.04953 0.04999 0.05394 0.05554 0.05566 0.05684 0.05955 0.06060 0.06248 0.06576 0.08278 0.09328 0.09466 0.09487 0.09490 0.09536 0.09554 0.09558 0.09565 0.09964 0.10007 0.10128 0.10381 0.10433 0.10625 0.10716 0.11162 0.11868 0.12597 0.13716 0.13924 0.14337 0.14554 0.14724 0.14783 0.14823 0.14904 0.14995 0.15144 0.15454 0.15913 0.15999 0.16000 0.16034 0.16110 0.16213 0.18279 0.20507 0.22014 0.22042 0.23656 0.25552 0.33629 0.35653 0.35673 0.35681 0.36658 0.38323 0.42528 0.42543 0.46182 0.46868 0.47602 0.47722 -1.65828066e-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 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 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 3.41682 3.30022 3.36896 3.37071 3.37675 3.71636 3.41052 3.42299 3.40129 3.39957 2.98958 3.36708 3.37021 3.37384 3.37182 3.69210 3.29325 3.34855 3.34496 3.31009 3.30387 3.78088 3.32466 3.34933 3.32179 3.79057 3.34001 3.36869 3.38432 3.69459 3.38315 3.36255 3.70540 3.34554 3.38966 3.69031 3.35631 3.69421 3.38765 3.68657 3.68710 3.69273 3.31636 3.22434 2.64529 2.64503 2.62479 2.03418 2.62478 2.03443 2.62415 2.04613 2.62412 2.04620 2.04642 1.87384 1.89324 2.21874 1.86382 2.04018 1.88128 2.19190 1.89710 2.05377 2.11816 1.84900 1.84843 2.15665 1.85049 2.11596 1.85331 2.15682 1.85921 2.11012 2.17743 1.90890 1.91236 2.12396 1.88810 1.89446 2.13224 1.89470 2.12434 2.09610 2.10142 1.90135 1.89920 1.98895 1.92132 1.92964 2.05339 1.92767 2.05497 2.20953 2.20822 1.91127 1.93690 2.20167 1.91483 1.98020 1.92970 2.05174 1.92936 2.04768 2.20942 1.86236 1.86595 2.11826 1.85960 1.85954 2.11967 2.16392 1.89304 2.13447 2.13357 1.90566 1.90248 2.18377 1.88521 1.88258 2.16967 2.04437 1.89605 2.06902 2.12292 1.88410 1.88590 2.12580 1.91007 1.90619 2.11934 1.87995 2.13718 2.10489 2.10986 1.86066 1.89891 2.13470 1.86583 2.11703 1.85360 1.85925 2.12477 2.16412 2.13023 1.85293 1.87411 2.15839 1.86200 2.11942 1.88030 2.15240 1.88763 2.11280 2.11810 1.85621 1.87164 2.16023 1.86287 2.11521 1.88853 2.11321 1.88224 2.15321 2.11658 1.87951 1.88848 2.11813 1.87222 1.89712 2.13823 1.85172 2.12007 2.11181 2.15322 1.40246 1.41139 2.12105 2.12220 2.03902 2.12453 2.09138 2.06724 2.12540 2.09214 2.06559 2.10039 2.08455 2.09823 2.09959 2.08512 2.09846 2.07716 2.10301 2.10298 2.64175 -1.07785 -0.00192 2.64322 0.03350 1.10943 -2.52862 2.65348 -2.55378 0.09136 1.12512 -0.01373 -2.68981 0.02134 -1.11751 2.48960 -2.53684 2.60750 -0.06858 1.07689 -0.02803 -2.59129 -0.01887 -1.12380 2.59613 -2.71337 2.46489 -0.09837 -1.11612 -0.02659 2.61712 -0.00385 1.08569 -2.55378 2.49067 -2.70298 -0.05926 1.11541 0.02092 -2.62253 0.01557 -1.07892 2.56082 -2.45057 2.73813 0.09468 -0.02851 1.09497 -2.60001 -1.11122 0.01225 2.60046 2.55020 -2.60951 -0.02130 0.01668 -1.10099 2.57583 1.09670 -0.02097 -2.62734 -2.62840 2.53712 -0.06925 -1.09119 0.02142 2.60838 -0.01237 1.10023 -2.59599 2.61486 -2.55572 0.03124 1.08068 -0.01547 -2.62240 -0.00227 -1.09841 2.57784 -2.60423 2.58282 -0.02412 -2.93145 0.25753 0.87354 -2.22067 -0.37200 2.81698 2.10513 -0.98907 -1.64795 1.54103 -1.11571 0.00320 2.66509 0.00048 1.11939 -2.50191 2.56098 -2.60330 0.05858 0.00974 1.12065 -2.60109 -1.10505 0.00585 2.56730 2.61916 -2.55313 0.00833 1.11570 0.01277 -2.58923 -0.01081 -1.11374 2.56744 -2.58542 2.59484 -0.00717 -1.10764 -0.00437 2.59716 0.01105 1.11432 -2.56733 2.57903 -2.60089 0.00065 -0.00634 1.13766 -2.56685 -1.15034 -0.00634 2.57234 2.56583 -2.57336 0.00532 1.11834 0.01916 -2.54606 -0.01723 -1.11641 2.60156 -2.74438 2.43963 -0.12559 -0.00960 -1.11230 2.54764 1.13070 0.02800 -2.59524 -2.42933 2.75115 0.12791 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-0.00017 -0.00001 0.00000 -0.00014 -0.00009 -0.00007 -0.00010 -0.00006 -0.00004 -0.00007 -0.00003 -0.00001 -0.00005 0.00009 0.00007 0.00001 0.00008 0.00005 -0.00000 0.00005 0.00002 -0.00003 -0.00010 -0.00006 -0.00006 0.00005 0.00009 0.00010 -0.00001 0.00003 0.00004 -0.00016 -0.00019 -0.00015 -0.00007 -0.00009 -0.00006 0.00010 0.00008 0.00011 0.00020 0.00017 0.00014 0.00011 0.00009 0.00005 -0.00005 -0.00008 -0.00011 0.00008 0.00010 0.00007 0.00008 0.00009 0.00007 -0.00009 -0.00007 -0.00010 -0.00011 -0.00007 -0.00007 -0.00010 -0.00006 -0.00006 0.00004 0.00008 0.00008 -0.00000 -0.00012 0.00012 0.00011 -0.00009 0.00018 0.00017 0.00018 0.00010 0.00010 0.00011 -0.00007 -0.00007 -0.00007 -0.00008 -0.00009 -0.00015 -0.00014 -0.00014 -0.00020 0.00011 0.00010 0.00004 -0.00000 -0.00007 -0.00010 0.00017 0.00010 0.00007 -0.00006 -0.00013 -0.00016 -0.00015 -0.00005 0.00008 -0.00017 0.00008 0.00003 0.00004 0.00006 -0.00011 -0.00010 -0.00008 -0.00003 -0.00003 -0.00000 -0.00011 -0.00008 -0.00002 -0.00004 -0.00001 0.00005 -0.00016 -0.00012 -0.00007 0.00010 0.00010 0.00022 -0.00000 -0.00000 0.00012 0.00009 0.00010 0.00022 -0.00001 -0.00008 0.00001 0.00002 -0.00004 0.00005 0.00014 0.00007 0.00017 -0.00001 -0.00001 0.00006 0.00002 0.00003 0.00010 -0.00008 -0.00007 0.00000 -0.00008 0.00005 0.00002 -0.00004 0.00009 0.00007 0.00007 0.00020 0.00018 -0.00006 0.00001 0.00000 -0.00004 0.00003 0.00003 -0.00012 -0.00005 -0.00005 0.00002 -0.00002 0.00006 0.00008 0.00004 0.00012 0.00017 0.00013 0.00020 -0.00000 0.00003 -0.00007 0.00002 0.00006 -0.00004 -0.00003 0.00000 -0.00010 -0.00008 0.00010 0.00007 0.00008 -0.00011 -0.00009 -0.00007 -0.00007 0.00011 0.00010 0.00004 0.00003 0.00002 0.00001 -0.00005 -0.00003 -0.00004 -0.00002 0.00003 -0.00001 0.00004 -0.00000 -0.00003 0.00002 -0.00004 0.00000 3.41687 3.30042 3.36905 3.37081 3.37684 3.71630 3.41048 3.42291 3.40133 3.39951 2.98960 3.36703 3.37030 3.37395 3.37194 3.69206 3.29277 3.34856 3.34498 3.31036 3.30413 3.78088 3.32454 3.34918 3.32201 3.79082 3.34014 3.36868 3.38442 3.69460 3.38323 3.36266 3.70539 3.34561 3.38973 3.69027 3.35629 3.69419 3.38758 3.68658 3.68706 3.69266 3.31725 3.22352 2.64529 2.64504 2.62479 2.03419 2.62477 2.03443 2.62415 2.04613 2.62413 2.04620 2.04642 1.87374 1.89318 2.21876 1.86370 2.04024 1.88126 2.19201 1.89708 2.05387 2.11806 1.84907 1.84852 2.15650 1.85056 2.11602 1.85335 2.15685 1.85927 2.11009 2.17733 1.90886 1.91232 2.12400 1.88812 1.89443 2.13223 1.89465 2.12435 2.09613 2.10145 1.90129 1.89916 1.98910 1.92132 1.92950 2.05347 1.92754 2.05508 2.20952 2.20818 1.91147 1.93693 2.20151 1.91501 1.98017 1.92983 2.05177 1.92938 2.04767 2.20930 1.86245 1.86597 2.11828 1.85962 1.85946 2.11976 2.16382 1.89305 2.13447 2.13352 1.90562 1.90247 2.18384 1.88522 1.88259 2.16972 2.04431 1.89601 2.06903 2.12288 1.88410 1.88588 2.12586 1.91004 1.90613 2.11951 1.87995 2.13718 2.10482 2.10977 1.86068 1.89892 2.13461 1.86594 2.11709 1.85363 1.85916 2.12486 2.16400 2.13026 1.85300 1.87413 2.15839 1.86201 2.11935 1.88033 2.15243 1.88765 2.11280 2.11804 1.85629 1.87164 2.16016 1.86289 2.11524 1.88854 2.11324 1.88223 2.15317 2.11657 1.87949 1.88847 2.11809 1.87215 1.89709 2.13834 1.85161 2.12006 2.11179 2.15330 1.40235 1.41143 2.12102 2.12225 2.03900 2.12455 2.09136 2.06724 2.12541 2.09215 2.06558 2.10038 2.08456 2.09823 2.09959 2.08513 2.09845 2.07716 2.10301 2.10298 2.64171 -1.07777 -0.00181 2.64330 0.03343 1.10939 -2.52868 2.65358 -2.55364 0.09147 1.12512 -0.01391 -2.68978 0.02140 -1.11763 2.48968 -2.53687 2.60728 -0.06859 1.07690 -0.02803 -2.59117 -0.01886 -1.12379 2.59626 -2.71329 2.46497 -0.09818 -1.11620 -0.02656 2.61705 -0.00398 1.08565 -2.55392 2.49047 -2.70308 -0.05947 1.11541 0.02092 -2.62265 0.01560 -1.07890 2.56072 -2.45056 2.73813 0.09456 -0.02843 1.09496 -2.59998 -1.11120 0.01218 2.60043 2.55021 -2.60959 -0.02135 0.01668 -1.10093 2.57574 1.09674 -0.02087 -2.62738 -2.62830 2.53727 -0.06924 -1.09121 0.02134 2.60829 -0.01231 1.10024 -2.59600 2.61476 -2.55587 0.03108 1.08059 -0.01542 -2.62243 -0.00241 -1.09842 2.57775 -2.60423 2.58294 -0.02407 -2.93107 0.25810 0.87393 -2.22009 -0.37164 2.81752 2.10557 -0.98845 -1.64765 1.54152 -1.11568 0.00322 2.66514 0.00050 1.11940 -2.50187 2.56098 -2.60331 0.05861 0.00972 1.12063 -2.60124 -1.10509 0.00582 2.56714 2.61915 -2.55313 0.00819 1.11561 0.01270 -2.58933 -0.01087 -1.11378 2.56737 -2.58545 2.59482 -0.00721 -1.10755 -0.00431 2.59717 0.01113 1.11437 -2.56733 2.57908 -2.60086 0.00061 -0.00644 1.13760 -2.56690 -1.15028 -0.00625 2.57244 2.56582 -2.57333 0.00536 1.11817 0.01897 -2.54621 -0.01730 -1.11650 2.60150 -2.74428 2.43970 -0.12548 -0.00940 -1.11213 2.54778 1.13081 0.02809 -2.59519 -2.42938 2.75107 0.12780 -1.10362 -0.01113 2.58586 0.01746 1.10994 -2.57625 2.69851 -2.49219 0.10480 1.10589 0.01228 -2.58113 -0.02429 -1.11790 2.57188 -2.70176 2.48782 -0.10560 -0.00219 -1.17941 1.18617 2.45127 -2.44920 0.02419 1.13211 -2.59215 -1.12173 -0.01380 2.54512 2.74433 -2.43093 0.12800 1.12621 0.01577 -2.54228 -0.02378 -1.13423 2.59091 -2.73797 2.43478 -0.12327 -1.11569 -0.00246 2.58021 0.01640 1.12962 -2.57089 2.68154 -2.48842 0.09425 -2.45116 -0.00495 1.18308 -1.18536 2.46075 -1.10682 0.00999 2.56483 -0.02488 1.09192 -2.63642 2.57473 -2.59165 -0.03680 -1.09659 0.00636 2.56759 -0.00544 1.09752 -2.62443 2.63373 -2.54650 0.01473 -0.02097 1.09787 -2.56868 -1.10566 0.01318 2.62982 2.53803 -2.62631 -0.00968 1.10149 0.01268 -2.60316 -0.01386 -1.10267 2.56467 -2.53481 2.65956 0.04372 -0.01492 -1.09759 2.61633 1.09272 0.01006 -2.55921 -2.69236 2.50816 -0.06110 1.09960 0.02193 -2.57780 -0.02028 -1.09795 2.58551 -2.59443 2.61109 0.01136 0.02421 1.10916 -2.55989 -1.09889 -0.01394 2.60019 2.59371 -2.60452 0.00961 0.00859 -1.09363 2.62760 1.09086 -0.01136 -2.57332 -2.63650 2.54447 -0.01749 -1.09350 0.00071 2.62978 0.00318 1.09738 -2.55673 2.56305 -2.62593 0.00315 -0.00385 0.00643 -3.11936 0.01352 -0.02318 3.10971 3.11987 -0.01135 0.02372 -3.10750 0.00711 -3.14095 -3.12588 0.00924 -0.00818 3.14083 3.12319 -0.01098 0.00939 3.14121 -3.12569 0.00614 -0.00887 -3.14069 3.12525 -0.00658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000004 0.001563 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.222906e-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 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 15 16 24 24 25 25 26 26 27 27 29 29 31 2 5 8 9 12 13 3 7 8 12 24 7 8 10 11 14 5 6 9 10 11 15 6 9 12 16 7 11 12 17 11 12 18 9 10 19 10 20 11 21 22 23 35 35 25 26 27 28 29 30 31 32 31 33 34 1.8081 1.7464 1.7828 1.7837 1.7869 1.9666 1.8048 1.8114 1.7999 1.799 1.582 1.7818 1.7834 1.7854 1.7843 1.9538 1.7427 1.772 1.7701 1.7516 1.7483 2.0008 1.7593 1.7724 1.7578 2.0059 1.7675 1.7826 1.7909 1.9551 1.7903 1.7794 1.9608 1.7704 1.7937 1.9528 1.7761 1.9549 1.7927 1.9509 1.9511 1.9541 1.7549 1.7062 1.3998 1.3997 1.389 1.0764 1.389 1.0766 1.3886 1.0828 1.3886 1.0828 1.0829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 4 5 2 2 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 15 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 16 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 5 9 13 8 13 12 13 12 13 13 3 7 24 12 24 8 24 12 24 24 10 11 14 8 10 14 11 14 14 14 10 11 15 9 10 15 11 15 15 15 4 6 16 12 16 9 16 12 16 16 7 12 17 7 11 17 17 12 17 17 6 11 18 6 12 18 18 12 18 18 3 10 19 9 10 19 9 19 19 19 4 10 20 8 20 8 10 20 20 20 4 9 21 8 21 11 21 11 21 21 4 6 22 7 22 10 22 10 22 22 6 7 23 5 6 23 7 23 23 23 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 16 107.3632 108.4746 127.1245 106.7893 116.8939 107.7896 125.5869 108.696 117.6722 121.3619 105.94 105.9071 123.5669 106.0251 121.2358 106.1866 123.5768 106.5251 120.901 124.7573 109.3721 109.5701 121.6941 108.1803 108.5447 122.1683 108.5586 121.7155 120.0978 120.4027 108.9395 108.8163 113.9587 110.0833 110.5605 117.6503 110.4476 117.7413 126.5967 126.5218 109.5077 110.976 126.1461 109.7119 113.4571 110.5635 117.5562 110.5443 117.3235 126.5903 106.7051 106.911 121.3672 106.5474 106.5439 121.4479 123.9832 108.4631 122.2962 122.2447 109.1862 109.004 125.1208 108.0148 107.8639 124.3127 117.1339 108.6356 118.5463 121.6345 107.9508 108.0543 121.7995 109.4392 109.2164 121.4292 107.7133 122.4515 120.6014 120.886 106.6079 108.7994 122.3095 106.9039 121.297 106.2037 106.527 121.7402 123.9952 122.0534 106.1651 107.3787 123.6665 106.6848 121.434 107.7331 123.3232 108.1533 121.0546 121.3584 106.3532 107.237 123.7719 106.7347 121.1926 108.2047 121.0781 107.8445 123.3697 121.271 107.6877 108.2018 121.3598 107.2701 108.6972 122.5116 106.0955 121.4709 120.9981 123.3702 80.3552 80.8667 121.5274 121.5931 116.8272 121.7267 119.8275 118.444 121.7767 119.871 118.3497 120.3435 119.4357 120.2197 120.2976 119.4684 120.2327 119.0123 120.4935 120.4918 151.3612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 5 5 5 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 1 1 1 12 12 12 24 24 24 1 1 1 8 8 8 24 24 24 7 7 7 12 12 12 24 24 24 3 3 3 8 8 8 24 24 24 1 1 3 3 7 7 8 8 12 12 8 8 8 10 10 10 14 14 14 7 7 7 11 11 11 14 14 14 2 2 2 7 7 7 14 14 14 2 2 2 8 8 8 14 14 14 10 10 10 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 6 6 6 11 11 11 15 15 15 5 5 5 6 6 6 15 15 15 5 5 5 9 9 9 15 15 15 5 6 9 10 11 1 1 1 9 9 9 16 16 16 6 6 6 12 12 12 16 16 16 4 4 4 9 9 9 16 16 16 1 4 6 9 12 4 4 4 5 5 5 17 17 17 5 5 5 12 12 12 17 17 17 4 4 4 11 11 11 17 17 17 2 2 2 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 1 1 1 5 5 5 20 20 20 8 8 8 9 9 9 21 21 21 4 5 2 2 26 26 2 2 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 16 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 24 24 24 24 24 24 24 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 3 7 24 3 7 24 3 7 24 4 6 16 4 6 16 4 6 16 3 10 19 3 10 19 3 10 19 4 10 20 4 10 20 4 10 20 6 7 23 6 7 23 6 7 23 10 11 14 10 11 14 10 11 14 6 11 18 6 11 18 6 11 18 9 10 19 9 10 19 9 10 19 5 6 23 5 6 23 5 6 23 25 26 25 26 25 26 25 26 25 26 6 12 18 6 12 18 6 12 18 1 9 19 1 9 19 1 9 19 4 9 21 4 9 21 4 9 21 4 6 22 4 6 22 4 6 22 1 12 16 1 12 16 1 12 16 7 12 17 7 12 17 7 12 17 1 8 20 1 8 20 1 8 20 3 8 21 3 8 21 3 8 21 3 7 22 3 7 22 3 7 22 35 35 35 35 35 7 11 17 7 11 17 7 11 17 8 10 20 8 10 20 8 10 20 2 7 23 2 7 23 2 7 23 35 35 35 35 35 2 3 18 2 3 18 2 3 18 3 10 22 3 10 22 3 10 22 1 2 23 1 2 23 1 2 23 4 10 22 4 10 22 4 10 22 1 5 23 1 5 23 1 5 23 4 5 20 4 5 20 4 5 20 4 11 21 4 11 21 4 11 21 3 11 21 3 11 21 3 11 21 6 7 22 6 7 22 6 7 22 16 15 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 -61.756 -0.1098 151.4455 1.9195 63.5657 -144.879 152.0331 -146.3207 5.2345 64.4647 -0.7867 -154.1149 1.223 -64.0284 142.6433 -145.35 149.3986 -3.9296 61.7012 -1.6062 -148.4701 -1.0814 -64.3888 148.7473 -155.4648 141.2279 -5.6361 -63.9493 -1.5236 149.9502 -0.2203 62.2053 -146.3209 142.705 -154.8693 -3.3956 63.9082 1.1985 -150.2599 0.8922 -61.8174 146.7241 -140.4072 156.8832 5.4248 -1.6335 62.737 -148.9697 -63.6685 0.702 148.9954 146.1159 -149.5137 -1.2203 0.9556 -63.0821 147.5841 62.8361 -1.2016 -150.5354 -150.5961 145.3662 -3.9676 -62.5203 1.2271 149.4493 -0.7088 63.0386 -148.7393 149.8205 -146.4321 1.7901 61.9182 -0.8861 -150.2526 -0.13 -62.9343 147.6993 -149.2111 147.9846 -1.3819 -167.9598 14.7554 50.0499 -127.2349 -21.3138 161.4013 120.6152 -56.6696 -94.4206 88.2945 -63.9253 0.1832 152.6982 0.0277 64.1362 -143.3487 146.7331 -149.1584 3.3567 0.5583 64.2082 -149.0312 -63.3149 0.335 147.0956 150.0667 -146.2834 0.4771 63.9248 0.7317 -148.3521 -0.6195 -63.8126 147.1037 -148.1337 148.6732 -0.4106 -63.4634 -0.2507 148.8062 0.6331 63.8458 -147.0974 147.7674 -149.0199 0.037 -0.3633 65.183 -147.0695 -65.9094 -0.3631 147.3844 147.0112 -147.4425 0.305 64.0759 1.0978 -145.8786 -0.9873 -63.9655 149.0582 -157.2415 139.7803 -7.196 -0.55 -63.7301 145.9692 64.7844 1.6042 -148.6964 -139.1905 157.6293 7.3286 -63.2375 -0.6435 148.1546 0.9958 63.5897 -147.6122 154.6184 -142.7877 6.0104 63.3688 0.7076 -147.884 -1.3859 -64.0471 147.3613 -154.802 142.5368 -6.0548 -0.1253 -67.568 67.9557 140.4412 -140.3235 1.3756 64.8552 -148.5294 -64.2761 -0.7966 145.8188 157.2425 -139.2779 7.3374 64.5318 0.9085 -145.6535 -1.3549 -64.9783 148.4598 -156.8801 139.4966 -7.0654 -63.9241 -0.137 147.841 0.9296 64.7167 -147.3053 153.6446 -142.5683 5.4097 -140.4325 -0.2809 67.7813 -67.9065 140.9861 -63.4179 0.5701 146.9507 -1.4197 62.5683 -151.0511 147.523 -148.489 -2.1084 -62.8238 0.369 147.1136 -0.3091 62.8838 -150.3716 150.9107 -145.8965 0.8481 -1.2071 62.8976 -147.1872 -63.3493 0.7554 150.6706 145.4131 -150.4822 -0.5671 63.1115 0.731 -149.151 -0.7954 -63.1758 146.9422 -145.2422 152.3774 2.4953 -0.8542 -62.8868 149.901 62.6072 0.5746 -146.6376 -154.2562 143.7111 -3.5011 63.0071 1.2538 -147.6986 -1.1597 -62.913 148.1346 -148.6537 149.5929 0.6406 1.391 63.5499 -146.6709 -62.9595 -0.8006 148.9786 148.6157 -149.2254 0.5538 0.491 -62.6589 150.5471 62.4969 -0.653 -147.447 -151.0702 145.7799 -1.0141 -62.6525 0.0389 150.6796 0.1807 62.8721 -146.4873 146.854 -150.4546 0.186 -0.2159 0.3628 -178.7301 0.77 -1.3217 178.1783 178.759 -0.6461 1.3524 -178.0526 0.4053 -179.9645 -179.1014 0.5288 -0.4662 179.9582 178.9476 -0.628 0.5361 179.979 -179.0911 0.3518 -0.5064 -179.9493 179.0659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1080.7402000000002 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4.39722 4.40246 4.40470 4.40915 4.42195 4.42676 4.44200 4.46550 4.47072 4.47604 4.48464 4.48592 4.49711 4.50751 4.52025 4.52497 4.53232 4.54108 4.56263 4.57531 4.59242 4.60058 4.62096 4.63177 4.63707 4.64862 4.65642 4.66528 4.67586 4.68468 4.71054 4.71784 4.73280 4.74905 4.76132 4.76688 4.79564 4.79955 4.81004 4.82603 4.83408 4.84348 4.85060 4.85834 4.86125 4.87395 4.88221 4.88833 4.92120 4.92473 4.94144 4.94871 4.99329 5.00825 5.11375 5.12444 5.16941 5.20363 5.22949 5.32644 5.36515 5.39449 5.47314 5.47536 5.50748 5.59177 5.59721 5.72711 5.82580 5.85395 5.88031 6.11698 6.15693 6.31681 6.75825 7.90141 7.94696 8.00267 8.00742 8.03156 8.08656 8.11017 8.11586 8.12375 8.15700 8.17724 14.77254 14.78607 14.79924 14.82434 14.85630 14.86154 14.86906 14.94366 14.95741 14.99205 15.02404 15.75901 23.03409 23.30312 23.30727 23.45243 23.46004 24.18590 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 B B B B B B B B B B B B Br Br Br Br Br Br Br Br Br Br Br C C C C H C H C H H H H 0.190385 0.283186 0.009867 0.120900 0.102476 0.018466 0.274380 0.039152 -0.085658 0.007404 -0.128055 -0.209389 -0.205340 -0.180411 0.041555 0.067893 -0.154236 -0.204642 -0.184567 -0.149554 -0.158854 -0.155090 -0.177678 0.024969 -0.156008 -0.166928 -0.183614 0.102057 -0.175976 0.108511 -0.107859 0.102465 0.101060 0.098062 0.091072 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2169 -1.7572 -2.3892 6.0010 -322.5431 -341.7038 -343.2284 -4.7316 -5.4410 5.4743 13.2820 -5.8787 -7.4033 -4.7316 -5.4410 5.4743 271.9704 0.8413 5.7713 53.3334 -7.8735 -10.6083 92.2593 -8.9249 -3.9930 10.3001 -10230.5973 -7208.0304 -6890.8910 -113.6091 -142.0569 -52.4838 7.0464 -164.2536 18.6370 -2886.7451 -2946.5528 -2343.8736 48.8840 -44.6491 -44.7273 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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 -28847.553208 1.888E-9 1.907E-5 11.613316,-5.5202202,-6.0930957,2.1997173,1.4485103,3.253982 C01 [X(C6H6B12Br11)] 2.2597171 0.3912651 0.5610884 -0.000021394 0.000052022 0.000022859 -0.000022143 -0.000014226 0.000001310 -0.000016821 -0.000018277 -0.000023960 0.000119856 0.000017125 0.000019723 -0.000000450 -0.000022897 -0.000047143 0.000007328 -0.000018003 0.000015035 -0.000023938 -0.000015858 -0.000006417 -0.000007259 0.000023613 -0.000009159 0.000010413 0.000014664 0.000000254 -0.000026049 -0.000004360 -0.000011577 -0.000008801 -0.000014157 -0.000014935 -0.000009331 -0.000001482 0.000046865 -0.000001872 -0.000005321 0.000009201 -0.000003969 -0.000000297 0.000003364 -0.000011840 -0.000025500 -0.000045789 0.000006007 -0.000003858 -0.000009222 -0.000005184 -0.000004700 0.000003714 0.000001561 -0.000001015 0.000001714 0.000005769 0.000003199 -0.000004542 -0.000007336 0.000005729 0.000000870 0.000005732 -0.000001977 -0.000002088 0.000000332 0.000001354 -0.000001968 0.000001308 0.000002131 0.000000126 0.000023484 0.000010774 0.000011988 -0.000007891 0.000000614 -0.000002062 -0.000013492 0.000001560 -0.000001398 0.000003482 -0.000004311 -0.000003174 0.000001154 -0.000002994 -0.000002883 0.000007467 0.000000040 -0.000002321 -0.000001436 0.000000567 -0.000000607 -0.000003865 -0.000001399 0.000000344 0.000000838 -0.000000243 -0.000002282 0.000000056 -0.000001068 -0.000000724 -0.000000472 -0.000000397 -0.000001907 -0.000001245 0.000028950 0.000056791 1080.7402000000002 AuxInfo=1/0/N:31,27,29,25,26,24,2,3,7,8,12,1,11,10,6,9,5,4,14,18,19,23,13,22,21,17,20,16,15,35/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,28.2,29.2,30.2/rA:35nB6B6B6B6B6B6B6B6B6B6B6B6BrBrBr2Br2BrBrBrBrBrBrBrC3C3C3C3HC3HC3HHHH2/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s15s16;/rC:-.3507,1.456,.8398;-1.6906,.2668,.5956;-1.3321,-.5707,-.9624;1.4488,-.2558,-.557;1.1367,.5483,.9573;.8324,-1.1793,.824;-.9073,-1.3663,.5743;-.9986,1.1734,-.7968;.7456,1.3686,-.5645;.1534,.1161,-1.6758;.2088,-1.4594,-.8224;-.3163,-.1142,1.692;-.4365,3.1547,1.8271;-2.757,-1.2386,-2.1203;3.3924,-.4313,-.9982;2.803,1.1261,1.9128;1.9496,-2.4866,1.7543;-1.7317,-3.0213,1.227;-2.0337,2.5326,-1.7427;1.7657,2.9138,-1.1915;.4725,.2422,-3.5962;.5962,-3.1158,-1.7779;-.5197,-.2229,3.6325;-3.1793,.5171,1.0688;-4.1249,-.5149,1.0868;-3.6278,1.7912,1.4357;-5.4397,-.2942,1.4768;-3.8395,-1.508,.7852;-4.9406,2.0199,1.8274;-2.9494,2.6268,1.4088;-5.8553,.9755,1.8556;-6.1403,-1.1197,1.4773;-5.2472,3.0208,2.1043;-6.8798,1.1504,2.1598;3.5144,.404,.5404; Gaussian 16 GINC-PAULA07 MR11XIBY Title AS64L-G16RevC.02 99 C1[X(C6H6B12Br11)] 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 1080.7402000000002 AuxInfo=1/0/N:31,27,29,25,26,24,2,3,7,8,12,1,11,10,6,9,5,4,14,18,19,23,13,22,21,17,20,16,15,35/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,28.2,29.2,30.2/rA:35nB6B6B6B6B6B6B6B6B6B6B6B6BrBrBr2Br2BrBrBrBrBrBrBrC3C3C3C3HC3HC3HHHH2/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s15s16;/rC:-.3507,1.456,.8398;-1.6906,.2668,.5956;-1.3321,-.5707,-.9624;1.4488,-.2558,-.557;1.1367,.5483,.9573;.8324,-1.1793,.824;-.9073,-1.3663,.5743;-.9986,1.1734,-.7968;.7456,1.3686,-.5645;.1534,.1161,-1.6758;.2088,-1.4594,-.8224;-.3163,-.1142,1.692;-.4365,3.1547,1.8271;-2.757,-1.2386,-2.1203;3.3924,-.4313,-.9982;2.803,1.1261,1.9128;1.9496,-2.4866,1.7543;-1.7317,-3.0213,1.227;-2.0337,2.5326,-1.7427;1.7657,2.9138,-1.1915;.4725,.2422,-3.5962;.5962,-3.1158,-1.7779;-.5197,-.2229,3.6325;-3.1793,.5171,1.0688;-4.1249,-.5149,1.0868;-3.6278,1.7912,1.4357;-5.4397,-.2942,1.4768;-3.8395,-1.508,.7852;-4.9406,2.0199,1.8274;-2.9494,2.6268,1.4088;-5.8553,.9755,1.8556;-6.1403,-1.1197,1.4773;-5.2472,3.0208,2.1043;-6.8798,1.1504,2.1598;3.5144,.404,.5404; 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 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 15 16 24 24 25 25 26 26 27 27 29 29 31 2 5 8 9 12 13 3 7 8 12 24 7 8 10 11 14 5 6 9 10 11 15 6 9 12 16 7 11 12 17 11 12 18 9 10 19 10 20 11 21 22 23 35 35 25 26 27 28 29 30 31 32 31 33 34 1.8081 1.7464 1.7828 1.7837 1.7869 1.9666 1.8048 1.8114 1.7999 1.799 1.582 1.7818 1.7834 1.7854 1.7843 1.9538 1.7427 1.772 1.7701 1.7516 1.7483 2.0008 1.7593 1.7724 1.7578 2.0059 1.7675 1.7826 1.7909 1.9551 1.7903 1.7794 1.9608 1.7704 1.7937 1.9528 1.7761 1.9549 1.7927 1.9509 1.9511 1.9541 1.7549 1.7062 1.3998 1.3997 1.389 1.0764 1.389 1.0766 1.3886 1.0828 1.3886 1.0828 1.0829 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 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 4 5 2 2 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 15 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 16 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 5 9 13 8 13 12 13 12 13 13 3 7 24 12 24 8 24 12 24 24 10 11 14 8 10 14 11 14 14 14 10 11 15 9 10 15 11 15 15 15 4 6 16 12 16 9 16 12 16 16 7 12 17 7 11 17 17 12 17 17 6 11 18 6 12 18 18 12 18 18 3 10 19 9 10 19 9 19 19 19 4 10 20 8 20 8 10 20 20 20 4 9 21 8 21 11 21 11 21 21 4 6 22 7 22 10 22 10 22 22 6 7 23 5 6 23 7 23 23 23 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 16 107.3632 108.4746 127.1245 106.7893 116.8939 107.7896 125.5869 108.696 117.6722 121.3619 105.94 105.9071 123.5669 106.0251 121.2358 106.1866 123.5768 106.5251 120.901 124.7573 109.3721 109.5701 121.6941 108.1803 108.5447 122.1683 108.5586 121.7155 120.0978 120.4027 108.9395 108.8163 113.9587 110.0833 110.5605 117.6503 110.4476 117.7413 126.5967 126.5218 109.5077 110.976 126.1461 109.7119 113.4571 110.5635 117.5562 110.5443 117.3235 126.5903 106.7051 106.911 121.3672 106.5474 106.5439 121.4479 123.9832 108.4631 122.2962 122.2447 109.1862 109.004 125.1208 108.0148 107.8639 124.3127 117.1339 108.6356 118.5463 121.6345 107.9508 108.0543 121.7995 109.4392 109.2164 121.4292 107.7133 122.4515 120.6014 120.886 106.6079 108.7994 122.3095 106.9039 121.297 106.2037 106.527 121.7402 123.9952 122.0534 106.1651 107.3787 123.6665 106.6848 121.434 107.7331 123.3232 108.1533 121.0546 121.3584 106.3532 107.237 123.7719 106.7347 121.1926 108.2047 121.0781 107.8445 123.3697 121.271 107.6877 108.2018 121.3598 107.2701 108.6972 122.5116 106.0955 121.4709 120.9981 123.3702 80.3552 80.8667 121.5274 121.5931 116.8272 121.7267 119.8275 118.444 121.7767 119.871 118.3497 120.3435 119.4357 120.2197 120.2976 119.4684 120.2327 119.0123 120.4935 120.4918 151.3612 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|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|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 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 5 5 5 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 5 5 5 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 1 1 1 12 12 12 24 24 24 1 1 1 8 8 8 24 24 24 7 7 7 12 12 12 24 24 24 3 3 3 8 8 8 24 24 24 1 1 3 3 7 7 8 8 12 12 8 8 8 10 10 10 14 14 14 7 7 7 11 11 11 14 14 14 2 2 2 7 7 7 14 14 14 2 2 2 8 8 8 14 14 14 10 10 10 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 6 6 6 11 11 11 15 15 15 5 5 5 6 6 6 15 15 15 5 5 5 9 9 9 15 15 15 5 6 9 10 11 1 1 1 9 9 9 16 16 16 6 6 6 12 12 12 16 16 16 4 4 4 9 9 9 16 16 16 1 4 6 9 12 4 4 4 5 5 5 17 17 17 5 5 5 12 12 12 17 17 17 4 4 4 11 11 11 17 17 17 2 2 2 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 1 1 1 5 5 5 20 20 20 8 8 8 9 9 9 21 21 21 4 5 2 2 26 26 2 2 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 16 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 24 24 24 24 24 24 24 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 3 7 24 3 7 24 3 7 24 4 6 16 4 6 16 4 6 16 3 10 19 3 10 19 3 10 19 4 10 20 4 10 20 4 10 20 6 7 23 6 7 23 6 7 23 10 11 14 10 11 14 10 11 14 6 11 18 6 11 18 6 11 18 9 10 19 9 10 19 9 10 19 5 6 23 5 6 23 5 6 23 25 26 25 26 25 26 25 26 25 26 6 12 18 6 12 18 6 12 18 1 9 19 1 9 19 1 9 19 4 9 21 4 9 21 4 9 21 4 6 22 4 6 22 4 6 22 1 12 16 1 12 16 1 12 16 7 12 17 7 12 17 7 12 17 1 8 20 1 8 20 1 8 20 3 8 21 3 8 21 3 8 21 3 7 22 3 7 22 3 7 22 35 35 35 35 35 7 11 17 7 11 17 7 11 17 8 10 20 8 10 20 8 10 20 2 7 23 2 7 23 2 7 23 35 35 35 35 35 2 3 18 2 3 18 2 3 18 3 10 22 3 10 22 3 10 22 1 2 23 1 2 23 1 2 23 4 10 22 4 10 22 4 10 22 1 5 23 1 5 23 1 5 23 4 5 20 4 5 20 4 5 20 4 11 21 4 11 21 4 11 21 3 11 21 3 11 21 3 11 21 6 7 22 6 7 22 6 7 22 16 15 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 -61.756 -0.1098 151.4455 1.9195 63.5657 -144.879 152.0331 -146.3207 5.2345 64.4647 -0.7867 -154.1149 1.223 -64.0284 142.6433 -145.35 149.3986 -3.9296 61.7012 -1.6062 -148.4701 -1.0814 -64.3888 148.7473 -155.4648 141.2279 -5.6361 -63.9493 -1.5236 149.9502 -0.2203 62.2053 -146.3209 142.705 -154.8693 -3.3956 63.9082 1.1985 -150.2599 0.8922 -61.8174 146.7241 -140.4072 156.8832 5.4248 -1.6335 62.737 -148.9697 -63.6685 0.702 148.9954 146.1159 -149.5137 -1.2203 0.9556 -63.0821 147.5841 62.8361 -1.2016 -150.5354 -150.5961 145.3662 -3.9676 -62.5203 1.2271 149.4493 -0.7088 63.0386 -148.7393 149.8205 -146.4321 1.7901 61.9182 -0.8861 -150.2526 -0.13 -62.9343 147.6993 -149.2111 147.9846 -1.3819 -167.9598 14.7554 50.0499 -127.2349 -21.3138 161.4013 120.6152 -56.6696 -94.4206 88.2945 -63.9253 0.1832 152.6982 0.0277 64.1362 -143.3487 146.7331 -149.1584 3.3567 0.5583 64.2082 -149.0312 -63.3149 0.335 147.0956 150.0667 -146.2834 0.4771 63.9248 0.7317 -148.3521 -0.6195 -63.8126 147.1037 -148.1337 148.6732 -0.4106 -63.4634 -0.2507 148.8062 0.6331 63.8458 -147.0974 147.7674 -149.0199 0.037 -0.3633 65.183 -147.0695 -65.9094 -0.3631 147.3844 147.0112 -147.4425 0.305 64.0759 1.0978 -145.8786 -0.9873 -63.9655 149.0582 -157.2415 139.7803 -7.196 -0.55 -63.7301 145.9692 64.7844 1.6042 -148.6964 -139.1905 157.6293 7.3286 -63.2375 -0.6435 148.1546 0.9958 63.5897 -147.6122 154.6184 -142.7877 6.0104 63.3688 0.7076 -147.884 -1.3859 -64.0471 147.3613 -154.802 142.5368 -6.0548 -0.1253 -67.568 67.9557 140.4412 -140.3235 1.3756 64.8552 -148.5294 -64.2761 -0.7966 145.8188 157.2425 -139.2779 7.3374 64.5318 0.9085 -145.6535 -1.3549 -64.9783 148.4598 -156.8801 139.4966 -7.0654 -63.9241 -0.137 147.841 0.9296 64.7167 -147.3053 153.6446 -142.5683 5.4097 -140.4325 -0.2809 67.7813 -67.9065 140.9861 -63.4179 0.5701 146.9507 -1.4197 62.5683 -151.0511 147.523 -148.489 -2.1084 -62.8238 0.369 147.1136 -0.3091 62.8838 -150.3716 150.9107 -145.8965 0.8481 -1.2071 62.8976 -147.1872 -63.3493 0.7554 150.6706 145.4131 -150.4822 -0.5671 63.1115 0.731 -149.151 -0.7954 -63.1758 146.9422 -145.2422 152.3774 2.4953 -0.8542 -62.8868 149.901 62.6072 0.5746 -146.6376 -154.2562 143.7111 -3.5011 63.0071 1.2538 -147.6986 -1.1597 -62.913 148.1346 -148.6537 149.5929 0.6406 1.391 63.5499 -146.6709 -62.9595 -0.8006 148.9786 148.6157 -149.2254 0.5538 0.491 -62.6589 150.5471 62.4969 -0.653 -147.447 -151.0702 145.7799 -1.0141 -62.6525 0.0389 150.6796 0.1807 62.8721 -146.4873 146.854 -150.4546 0.186 -0.2159 0.3628 -178.7301 0.77 -1.3217 178.1783 178.759 -0.6461 1.3524 -178.0526 0.4053 -179.9645 -179.1014 0.5288 -0.4662 179.9582 178.9476 -0.628 0.5361 179.979 -179.0911 0.3518 -0.5064 -179.9493 179.0659 -0.377 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 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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|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. 0.00053 0.00158 0.00400 0.01073 0.01132 0.01150 0.01183 0.01226 0.01257 0.01315 0.01373 0.01455 0.01495 0.01530 0.01576 0.01591 0.01634 0.01656 0.01660 0.01684 0.01718 0.01746 0.01751 0.01821 0.01841 0.01858 0.01927 0.01931 0.01968 0.02014 0.02052 0.02130 0.02214 0.02222 0.02286 0.02372 0.02505 0.02562 0.02646 0.02685 0.02773 0.02793 0.03013 0.03096 0.03627 0.03717 0.03747 0.03792 0.03865 0.03896 0.03918 0.04164 0.04176 0.05562 0.05852 0.06400 0.06626 0.06753 0.06785 0.06853 0.07240 0.07674 0.07832 0.08205 0.08478 0.09228 0.09906 0.10761 0.11700 0.12252 0.12420 0.13229 0.13284 0.13543 0.16681 0.16970 0.17298 0.17394 0.17499 0.17569 0.17594 0.17731 0.17782 0.19009 0.19253 0.19617 0.26257 0.27124 0.29185 0.35258 0.35280 0.35570 0.37449 0.38092 0.40886 0.41331 0.46153 0.46618 0.51185 Angle between quadratic step and forces= 54.26 degrees. 1 2 3 0.00148153 0.00000216 0.00000000 0.00000191 0.00000044 0.00000044 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 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 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 3.41682 3.30022 3.36896 3.37071 3.37675 3.71636 3.41052 3.42299 3.40129 3.39957 2.98958 3.36708 3.37021 3.37384 3.37182 3.69210 3.29325 3.34855 3.34496 3.31009 3.30387 3.78088 3.32466 3.34933 3.32179 3.79057 3.34001 3.36869 3.38432 3.69459 3.38315 3.36255 3.70540 3.34554 3.38966 3.69031 3.35631 3.69421 3.38765 3.68657 3.68710 3.69273 3.31636 3.22434 2.64529 2.64503 2.62479 2.03418 2.62478 2.03443 2.62415 2.04613 2.62412 2.04620 2.04642 1.87384 1.89324 2.21874 1.86382 2.04018 1.88128 2.19190 1.89710 2.05377 2.11816 1.84900 1.84843 2.15665 1.85049 2.11596 1.85331 2.15682 1.85921 2.11012 2.17743 1.90890 1.91236 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10.546059 0.000000 C6H6B12Br11(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 1080.7402000000002 AuxInfo=1/0/N:31,27,29,25,26,24,2,3,7,8,12,1,11,10,6,9,5,4,14,18,19,23,13,22,21,17,20,16,15,35/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,28.2,29.2,30.2/rA:35nB6B6B6B6B6B6B6B6B6B6B6B6BrBrBr2Br2BrBrBrBrBrBrBrC3C3C3C3HC3HC3HHHH2/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s15s16;/rC:-.5146,-1.4362,-.6243;-1.6456,-.0825,-.2275;-.9037,.7907,1.1669;1.6954,.1208,.2765;1.0108,-.7225,-1.0864;.9262,1.034,-1.0328;-.7016,1.4429,-.4789;-.7986,-.9874,1.0776;.8361,-1.404,.5404;.609,-.0297,1.6423;.6675,1.4779,.6742;-.4769,.0688,-1.5868;-.9728,-3.1642,-1.4439;-1.9967,1.6885,2.5147;3.695,.0848,.3333;2.3882,-1.5489,-2.2878;1.9762,2.1435,-2.2531;-1.4535,3.1466,-1.0927;-1.7711,-2.1574,2.3018;1.7857,-3.024,1.0841;1.2789,-.0869,3.4736;1.4091,3.1259,1.4099;-1.0397,.0936,-3.4579;-3.2159,-.1772,-.3945;-4.0302,.9587,-.316;-3.8617,-1.4063,-.5718;-5.4116,.8769,-.4361;-3.5863,1.9253,-.1505;-5.2424,-1.4964,-.6935;-3.285,-2.3148,-.6072;-6.0272,-.3524,-.6316;-6.0059,1.7795,-.3701;-5.7029,-2.4668,-.8302;-7.104,-.4191,-.7252;3.4257,-.843,-1.1318; 0.0579533 0.0534961 0.0527249 4 -28847.5532080 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.26D-13 1.00D-09 XBig12= 5.14D+02 8.25D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.26D-13 1.00D-09 XBig12= 1.13D+02 1.39D+00. 105 vectors produced by pass 2 Test12= 2.26D-13 1.00D-09 XBig12= 2.06D+00 1.05D-01. 105 vectors produced by pass 3 Test12= 2.26D-13 1.00D-09 XBig12= 4.85D-02 1.56D-02. 105 vectors produced by pass 4 Test12= 2.26D-13 1.00D-09 XBig12= 2.93D-04 2.04D-03. 105 vectors produced by pass 5 Test12= 2.26D-13 1.00D-09 XBig12= 9.16D-07 8.89D-05. 88 vectors produced by pass 6 Test12= 2.26D-13 1.00D-09 XBig12= 3.27D-09 4.06D-06. 31 vectors produced by pass 7 Test12= 2.26D-13 1.00D-09 XBig12= 8.93D-12 3.26D-07. 3 vectors produced by pass 8 Test12= 2.26D-13 1.00D-09 XBig12= 5.77D-14 1.38D-08. 3 vectors produced by pass 9 Test12= 2.26D-13 1.00D-09 XBig12= 4.68D-13 4.46D-08. 3 vectors produced by pass 10 Test12= 2.26D-13 1.00D-09 XBig12= 2.49D-12 7.11D-08. 3 vectors produced by pass 11 Test12= 2.26D-13 1.00D-09 XBig12= 8.50D-13 5.39D-08. 3 vectors produced by pass 12 Test12= 2.26D-13 1.00D-09 XBig12= 1.16D-12 7.91D-08. 3 vectors produced by pass 13 Test12= 2.26D-13 1.00D-09 XBig12= 3.97D-13 2.36D-08. 3 vectors produced by pass 14 Test12= 2.26D-13 1.00D-09 XBig12= 1.10D-12 4.69D-08. 3 vectors produced by pass 15 Test12= 2.26D-13 1.00D-09 XBig12= 1.59D-13 1.61D-08. 3 vectors produced by pass 16 Test12= 2.26D-13 1.00D-09 XBig12= 7.44D-13 4.57D-08. 3 vectors produced by pass 17 Test12= 2.26D-13 1.00D-09 XBig12= 1.96D-13 1.65D-08. 3 vectors produced by pass 18 Test12= 2.26D-13 1.00D-09 XBig12= 3.58D-13 2.91D-08. 3 vectors produced by pass 19 Test12= 2.26D-13 1.00D-09 XBig12= 7.55D-14 1.05D-08. 3 vectors produced by pass 20 Test12= 2.26D-13 1.00D-09 XBig12= 3.43D-13 2.39D-08. 3 vectors produced by pass 21 Test12= 2.26D-13 1.00D-09 XBig12= 4.94D-14 8.06D-09. 3 vectors produced by pass 22 Test12= 2.26D-13 1.00D-09 XBig12= 2.59D-13 2.16D-08. 3 vectors produced by pass 23 Test12= 2.26D-13 1.00D-09 XBig12= 5.65D-14 8.10D-09. 3 vectors produced by pass 24 Test12= 2.26D-13 1.00D-09 XBig12= 3.04D-13 2.84D-08. 3 vectors produced by pass 25 Test12= 2.26D-13 1.00D-09 XBig12= 6.29D-14 1.11D-08. 3 vectors produced by pass 26 Test12= 2.26D-13 1.00D-09 XBig12= 1.62D-13 1.85D-08. 3 vectors produced by pass 27 Test12= 2.26D-13 1.00D-09 XBig12= 1.02D-13 1.20D-08. 3 vectors produced by pass 28 Test12= 2.26D-13 1.00D-09 XBig12= 2.15D-13 2.10D-08. 3 vectors produced by pass 29 Test12= 2.26D-13 1.00D-09 XBig12= 4.02D-14 1.03D-08. 3 vectors produced by pass 30 Test12= 2.26D-13 1.00D-09 XBig12= 7.64D-14 1.38D-08. 3 vectors produced by pass 31 Test12= 2.26D-13 1.00D-09 XBig12= 1.13D-13 1.13D-08. 3 vectors produced by pass 32 Test12= 2.26D-13 1.00D-09 XBig12= 1.10D-13 1.18D-08. 3 vectors produced by pass 33 Test12= 2.26D-13 1.00D-09 XBig12= 6.78D-14 9.36D-09. 3 vectors produced by pass 34 Test12= 2.26D-13 1.00D-09 XBig12= 5.78D-14 8.44D-09. 3 vectors produced by pass 35 Test12= 2.26D-13 1.00D-09 XBig12= 3.28D-14 7.40D-09. 3 vectors produced by pass 36 Test12= 2.26D-13 1.00D-09 XBig12= 6.63D-14 9.56D-09. 3 vectors produced by pass 37 Test12= 2.26D-13 1.00D-09 XBig12= 7.59D-14 1.19D-08. 3 vectors produced by pass 38 Test12= 2.26D-13 1.00D-09 XBig12= 7.07D-14 1.10D-08. 3 vectors produced by pass 39 Test12= 2.26D-13 1.00D-09 XBig12= 7.40D-14 1.23D-08. 3 vectors produced by pass 40 Test12= 2.26D-13 1.00D-09 XBig12= 1.10D-13 1.18D-08. 3 vectors produced by pass 41 Test12= 2.26D-13 1.00D-09 XBig12= 5.01D-14 8.16D-09. 3 vectors produced by pass 42 Test12= 2.26D-13 1.00D-09 XBig12= 3.96D-14 9.05D-09. 3 vectors produced by pass 43 Test12= 2.26D-13 1.00D-09 XBig12= 1.46D-13 1.55D-08. 3 vectors produced by pass 44 Test12= 2.26D-13 1.00D-09 XBig12= 6.59D-14 9.03D-09. 3 vectors produced by pass 45 Test12= 2.26D-13 1.00D-09 XBig12= 7.06D-14 1.31D-08. 3 vectors produced by pass 46 Test12= 2.26D-13 1.00D-09 XBig12= 6.57D-14 1.08D-08. 3 vectors produced by pass 47 Test12= 2.26D-13 1.00D-09 XBig12= 1.05D-13 1.23D-08. 1 vectors produced by pass 48 Test12= 2.26D-13 1.00D-09 XBig12= 2.13D-14 5.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 870 with 108 vectors. Isotropic polarizability for W= 0.000000 423.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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0.82238 0.82361 0.82835 0.83126 0.83952 0.84027 0.84221 0.84489 0.84728 0.85502 0.86042 0.86403 0.86856 0.86946 0.87097 0.89062 0.89803 0.90047 0.90599 0.90981 0.92356 0.92786 0.93423 0.93509 0.93903 0.94406 0.94829 0.95318 0.95543 0.95923 0.96053 0.96588 0.97677 0.97861 0.98243 0.98801 0.99057 0.99793 1.00263 1.01021 1.01313 1.01573 1.02730 1.03107 1.03396 1.03671 1.03919 1.05186 1.05299 1.05983 1.06159 1.07124 1.08298 1.08668 1.08767 1.09535 1.09949 1.10524 1.10602 1.10807 1.11052 1.11285 1.11774 1.13181 1.13702 1.13762 1.14173 1.15169 1.15607 1.15929 1.16735 1.17327 1.17419 1.17563 1.17781 1.18230 1.18531 1.19178 1.19498 1.20296 1.20455 1.20741 1.20988 1.21727 1.22630 1.23585 1.24489 1.24821 1.25400 1.26227 1.26630 1.27331 1.27669 1.28509 1.28872 1.29517 1.30345 1.31640 1.32092 1.33053 1.34409 1.36114 1.36803 1.37139 1.37758 1.37954 1.38595 1.38872 1.39739 1.40332 1.40788 1.40913 1.41563 1.42031 1.42342 1.42607 1.43417 1.43785 1.44330 1.45430 1.46326 1.46479 1.47253 1.47288 1.47973 1.48154 1.48561 1.48954 1.49261 1.49644 1.50291 1.50696 1.51403 1.51596 1.52212 1.52938 1.53049 1.53495 1.53697 1.54108 1.54286 1.54769 1.55271 1.55421 1.55638 1.56074 1.56247 1.56507 1.56886 1.56979 1.57302 1.57498 1.57938 1.58074 1.58263 1.58614 1.58843 1.59198 1.59298 1.59567 1.59768 1.60176 1.60398 1.60636 1.60790 1.61155 1.61406 1.61743 1.61991 1.62436 1.62491 1.62650 1.62904 1.63333 1.63500 1.63597 1.63781 1.63870 1.64222 1.64701 1.65096 1.65229 1.65670 1.65939 1.66120 1.66362 1.66549 1.66632 1.66886 1.67219 1.67633 1.67833 1.68317 1.68507 1.68590 1.68889 1.69131 1.69379 1.69673 1.69969 1.70288 1.70750 1.71221 1.71285 1.71878 1.71905 1.72547 1.72857 1.73275 1.73404 1.73665 1.73829 1.74910 1.74969 1.75986 1.76910 1.77192 1.77374 1.77836 1.78510 1.78719 1.78783 1.79066 1.79579 1.79757 1.79893 1.80330 1.81004 1.81272 1.81522 1.81935 1.82491 1.82627 1.82962 1.83018 1.83352 1.83640 1.84092 1.84490 1.84630 1.85081 1.85421 1.85631 1.85841 1.86141 1.86433 1.86701 1.86878 1.87483 1.87595 1.88140 1.88227 1.88525 1.88736 1.88841 1.89096 1.89368 1.89733 1.89948 1.90567 1.90820 1.91377 1.91490 1.92666 1.92818 1.93243 1.93802 1.94290 1.94672 1.95020 1.95367 1.95607 1.96008 1.96182 1.96913 1.97602 1.98008 1.98220 1.99010 2.00098 2.00494 2.00906 2.01484 2.02151 2.02444 2.02978 2.03465 2.03779 2.04230 2.04879 2.05260 2.05939 2.06609 2.07178 2.07520 2.08051 2.08355 2.08568 2.08777 2.08895 2.09251 2.09357 2.09616 2.10214 2.10743 2.11112 2.11328 2.11910 2.12367 2.12648 2.12862 2.15288 2.15629 2.15921 2.16907 2.17263 2.18580 2.18811 2.18908 2.19671 2.20097 2.20471 2.21643 2.21718 2.22173 2.22309 2.23357 2.23984 2.24076 2.24636 2.25035 2.25237 2.26448 2.26890 2.27250 2.27599 2.27963 2.28878 2.30701 2.31828 2.32705 2.33427 2.34463 2.35026 2.36485 2.37272 2.37717 2.38099 2.38715 2.38988 2.39800 2.40584 2.40826 2.41082 2.42107 2.42477 2.42805 2.42970 2.43630 2.44288 2.45468 2.46015 2.46440 2.47019 2.47481 2.47979 2.48626 2.49069 2.49351 2.50133 2.50561 2.51416 2.51870 2.52426 2.53615 2.54488 2.54905 2.55566 2.56307 2.56482 2.57661 2.58208 2.58397 2.59304 2.59697 2.60003 2.61304 2.62879 2.63830 2.65891 2.66973 2.67978 2.69066 2.69333 2.69711 2.70252 2.74718 2.75559 2.77228 2.77982 2.78350 2.78534 2.80584 2.81363 2.82063 2.82573 2.83225 2.84222 2.84776 2.84850 2.85262 2.86596 2.86919 2.87856 2.87994 2.88178 2.88758 2.89211 2.89639 2.90282 2.90355 2.90858 2.91345 2.91536 2.92183 2.92540 2.92876 2.93287 2.94005 2.94255 2.94573 2.94926 2.96345 2.96481 2.97513 2.98320 2.99648 3.00166 3.00850 3.01298 3.01835 3.02527 3.03118 3.03704 3.04674 3.05601 3.06132 3.06994 3.07257 3.07700 3.07907 3.08943 3.09555 3.09979 3.10416 3.11382 3.12408 3.12725 3.12970 3.13811 3.14037 3.14233 3.14552 3.15079 3.15507 3.16035 3.16762 3.17018 3.17759 3.18085 3.19318 3.19556 3.19595 3.21598 3.22378 3.23675 3.23702 3.24704 3.26044 3.27069 3.27539 3.27645 3.28424 3.29606 3.29757 3.31960 3.33182 3.33944 3.35360 3.35769 3.35864 3.36359 3.36783 3.38376 3.38895 3.39737 3.40539 3.40713 3.41368 3.41831 3.42875 3.43725 3.44409 3.44803 3.45906 3.46454 3.46999 3.47435 3.47832 3.48804 3.48914 3.49809 3.50785 3.51238 3.51305 3.52059 3.52629 3.53088 3.53366 3.54111 3.54335 3.55030 3.56151 3.56630 3.56955 3.58880 3.59920 3.61049 3.61407 3.62092 3.63059 3.63637 3.64277 3.65101 3.65522 3.66881 3.67981 3.69190 3.69428 3.71556 3.73724 3.75375 3.75453 3.76189 3.77886 3.78871 3.80531 3.80967 3.81305 3.81788 3.82130 3.83859 3.85796 3.86884 3.87402 3.87977 3.88203 3.89355 3.90920 3.92271 3.92947 3.94644 3.96211 3.96508 3.96993 3.98709 3.99839 4.00413 4.01091 4.02600 4.03869 4.09386 4.10172 4.10844 4.12254 4.12808 4.17303 4.19494 4.21521 4.22035 4.22802 4.23866 4.24220 4.24307 4.25148 4.26224 4.26311 4.27367 4.27757 4.28410 4.29053 4.29157 4.29434 4.30350 4.30946 4.31087 4.31501 4.31958 4.32575 4.32934 4.33621 4.33816 4.34255 4.34591 4.34940 4.35470 4.36170 4.37217 4.38028 4.38292 4.39689 4.39722 4.40246 4.40470 4.40915 4.42195 4.42676 4.44200 4.46550 4.47072 4.47604 4.48464 4.48592 4.49711 4.50751 4.52025 4.52497 4.53232 4.54108 4.56263 4.57531 4.59242 4.60058 4.62096 4.63177 4.63707 4.64862 4.65642 4.66528 4.67586 4.68468 4.71054 4.71784 4.73280 4.74905 4.76132 4.76688 4.79564 4.79955 4.81004 4.82603 4.83408 4.84348 4.85060 4.85834 4.86125 4.87395 4.88221 4.88833 4.92120 4.92473 4.94144 4.94871 4.99329 5.00825 5.11375 5.12444 5.16941 5.20363 5.22949 5.32644 5.36515 5.39449 5.47314 5.47536 5.50748 5.59177 5.59721 5.72711 5.82580 5.85395 5.88031 6.11698 6.15693 6.31681 6.75825 7.90141 7.94696 8.00267 8.00742 8.03156 8.08656 8.11017 8.11586 8.12375 8.15700 8.17724 14.77254 14.78607 14.79924 14.82434 14.85630 14.86154 14.86906 14.94366 14.95741 14.99205 15.02404 15.75901 23.03409 23.30312 23.30727 23.45243 23.46004 24.18590 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 B B B B B B B B B B B B Br Br Br Br Br Br Br Br Br Br Br C C C C H C H C H H H H 0.190385 0.283187 0.009867 0.120899 0.102476 0.018466 0.274381 0.039152 -0.085658 0.007404 -0.128055 -0.209389 -0.205340 -0.180411 0.041555 0.067893 -0.154236 -0.204642 -0.184567 -0.149554 -0.158854 -0.155090 -0.177678 0.024969 -0.156008 -0.166928 -0.183615 0.102057 -0.175976 0.108511 -0.107859 0.102465 0.101060 0.098062 0.091072 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 29 31 B B B B B B B B B B B B Br Br Br Br Br Br Br Br Br Br Br C C C C C C 0.190385 0.283187 0.009867 0.120899 0.102476 0.018466 0.274381 0.039152 -0.085658 0.007404 -0.128055 -0.209389 -0.205340 -0.180411 0.041555 0.158965 -0.154236 -0.204642 -0.184567 -0.149554 -0.158854 -0.155090 -0.177678 0.024969 -0.053951 -0.058417 -0.081149 -0.074916 -0.009797 -1.00000 467.437 4.061 412.411 8.663 5.937 391.421 762.292 6.804 766.877 15.629 25.382 718.529 -3.2379 -2.7944 -0.7448 -0.0107 -0.0054 -0.0051 18.1382 42.9089 63.7816 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0891 42.9086 63.7816 69.4669 70.3061 73.4230 75.4901 78.6438 79.9847 82.9876 83.2877 83.5460 85.1166 89.4488 90.0045 92.0180 93.6460 100.6346 103.3629 112.7779 116.0071 170.2403 187.8016 192.2777 192.7485 193.5089 193.5808 199.8538 203.4435 207.2452 209.6872 211.0780 215.8599 308.6580 396.1314 399.2325 409.9836 419.6796 427.5354 438.7547 464.0027 508.6130 568.8493 574.5207 576.7748 590.8364 594.9817 619.0077 632.1448 640.4775 671.2214 672.8638 679.8536 682.4597 706.5868 717.0471 725.7537 726.3580 733.2606 739.1143 764.6021 767.9583 774.0572 785.1522 802.9280 857.0655 877.0721 886.6631 905.1270 929.0598 935.5116 938.7218 940.6615 949.8370 953.3723 965.5663 978.5204 984.5350 988.0841 992.3630 1012.8393 1032.2216 1064.5031 1110.9264 1118.2751 1181.5928 1217.8338 1237.0128 1312.3051 1380.0686 1469.2352 1540.7805 1616.8898 1645.3002 3149.7342 3163.7112 3177.0316 3237.2684 3238.0913 4.4821 6.8687 13.2056 61.8717 62.4234 68.2866 66.9190 45.0226 62.4223 59.0539 70.3695 66.8477 38.1459 66.5194 50.0284 59.8952 57.1656 33.3514 33.1949 41.1137 10.7262 18.9649 14.5610 53.1777 57.3801 56.2342 52.1144 5.8060 31.2288 14.2364 21.3544 6.2185 14.9814 1.7521 10.1346 7.3939 2.8751 9.4348 10.9331 8.6967 8.4801 4.6258 10.6037 9.4567 10.6155 8.1749 8.8600 1.0892 7.3326 6.3309 10.4399 10.3259 7.8014 8.9276 1.6139 7.0796 7.9485 8.3125 10.7671 10.7302 10.8957 5.5809 3.6241 9.3992 8.1907 1.2758 8.7478 10.8936 7.6749 2.2687 9.4236 8.4083 5.4142 4.6392 5.9294 9.6163 7.5478 1.5818 3.5228 1.4852 6.4772 6.2554 2.2049 1.7092 1.0807 1.1084 2.2461 1.5653 5.8023 1.3694 2.1303 2.0528 4.7615 5.1941 1.0844 1.0898 1.0960 1.0901 1.0902 0.0009 0.0075 0.0317 0.1759 0.1818 0.2169 0.2247 0.1641 0.2353 0.2396 0.2876 0.2749 0.1628 0.3136 0.2388 0.2988 0.2954 0.1990 0.2090 0.3081 0.0850 0.3238 0.3026 1.1583 1.2560 1.2407 1.1506 0.1366 0.7615 0.3603 0.5532 0.1632 0.4113 0.0983 0.9370 0.6943 0.2847 0.9791 1.1774 0.9864 1.0757 0.7050 2.0216 1.8391 2.0807 1.6814 1.8480 0.2459 1.7264 1.5301 2.7713 2.7544 2.1245 2.4498 0.4748 2.1446 2.4667 2.5839 3.4109 3.4537 3.7530 1.9392 1.2794 3.4139 3.1112 0.5522 3.9648 5.0459 3.7046 1.1538 4.8592 4.3655 2.8226 2.4660 3.1753 5.2823 4.2580 0.9034 2.0264 0.8618 3.9149 3.9269 1.4721 1.2428 0.7963 0.9118 1.9627 1.4113 5.8874 1.5366 2.7095 2.8713 7.3342 8.2842 6.3386 6.4266 6.5177 6.7306 6.7351 0.0054 0.1017 0.1838 0.1171 0.1075 0.2711 2.7420 7.2062 2.0580 1.2471 0.0499 0.0388 0.1985 0.5222 0.5188 0.2577 0.4423 7.4026 1.4187 0.5136 0.2445 51.8520 33.1528 2.5172 0.7905 0.2074 0.0432 10.3478 19.1707 1.9086 3.1760 4.7532 57.4217 869.6513 5.8158 26.7540 0.0807 16.4200 62.5495 78.8400 124.8750 87.1327 0.2008 0.0761 2.2163 2.5709 2.5545 6.9004 31.6121 0.7444 1.4022 6.0283 33.1741 3.3714 39.4710 53.0140 1.0942 6.8167 0.1902 0.3348 0.8894 1.8063 3.2161 0.4597 2.6921 0.7921 5.0523 0.1751 14.2875 9.5857 5.5292 0.7018 3.7388 3.3537 5.7642 47.1109 102.6243 44.0738 135.4300 24.9864 382.5547 0.9038 4.0952 2.2297 19.9594 0.4257 9.1324 27.9005 0.0165 0.0031 4.5987 5.6103 0.0107 0.2269 0.8777 29.7621 65.5287 3.8952 2.9235 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.03 0.02 -0.02 -0.04 0.00 -0.03 -0.00 -0.01 0.00 -0.00 0.00 -0.00 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