Gaussian 16 GINC-CLARA13 MY119NOKO Title AS64L-G16RevC.01 19-Jan-2023 Gaussian 16 3-Jul-2019 AS64L-G16RevC.01 35 35 191 192 1192 (5D, 7F) def2TZVPP 99 99 C1[X(C4H6B12I11O2)] C1[X(C4H6B12I11O2)] UB3LYP def2TZVPP FOpt # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj scf=(maxconventionalcycles=150,xqc) guess=mix 1605.7227699999996 -2 2 AuxInfo=1/0/N:30,26,24,28,2,1,8,12,3,7,9,5,10,6,11,4,13,19,23,14,18,20,16,21,17,22,15,34,29/E:(6,7,8,9,10)(11,12,13,14,15)(17,18,19,20,21)(22,23,24,25,26)/CRV:2.3,4.3,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,28.1/rA:35nB6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIICHC3HC3OCHHHO1H/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;s26;s26;s28;s29;s30;s30;s30;s28;s24;/rC:-1.5055,-.1111,-1.0541;-.0002,.0004,-1.9123;1.1523,.9751,-1.0544;0,0,1.3942;-1.162,-.9829,.4632;.5758,-1.4088,.463;1.2832,-.7945,-1.0546;-.5711,1.3977,-1.054;-1.294,.8014,.4634;.3622,1.4784,.4635;1.5178,.1124,.4631;-.3593,-1.466,-1.0546;-3.4358,-.2538,-2.0816;2.6302,2.2252,-2.0817;.0004,-.0007,3.5738;-2.6518,-2.2435,1.4324;1.3141,-3.2154,1.4321;2.9289,-1.8136,-2.0819;-1.3034,3.1893,-2.0816;-2.9531,1.8287,1.4329;.8269,3.3735,1.433;3.464,.256,1.4323;-.8202,-3.3459,-2.082;-.0005,.0007,-3.5623;-.4902,-.8969,-3.8776;1.1677,.079,-4.2447;1.7102,1.0006,-4.2799;1.7162,-1.1627,-4.972;.9912,-2.3943,-4.9249;.4863,-2.7011,-6.2272;1.259,-3.1557,-6.8113;-.339,-3.3765,-6.1398;.1611,-1.8006,-6.7049;2.8004,-1.0972,-5.6076;-.6055,.8251,-3.8773; /home/sc.uni-leipzig.de/rt213gahi/Software/g16/linux64load_C01_GeForce/g16 /home/sc.uni-leipzig.de/rt213gahi/Software/g16/linux64load_C01_GeForce/l1.exe "/work/users/my119noko/1287051/Gau-3919843.inp" -scrdir="/work/users/my119noko/1287051/" Mem=360GB CPU=0-63 GPUCPU=0-7=0,1,2,3,4,5,6,7 Chk=/home/sc.uni-leipzig.de/my119noko/g16/chk/B12I11_rad_Methylacrylat.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 4/13=-1/1 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 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 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 24 24 24 26 26 28 28 29 30 30 30 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 25 26 35 27 28 29 34 30 31 32 33 1.7363 1.7834 1.7747 1.7834 1.7746 2.1914 1.7362 1.7363 1.7364 1.7363 1.65 1.7744 1.7745 1.7837 1.7834 2.1914 1.7841 1.7843 1.7841 1.7841 1.7842 2.1796 1.7892 1.7892 1.7836 2.179 1.7835 1.7893 1.7834 2.179 1.7836 1.7745 2.1914 1.7834 1.7833 2.1913 1.7892 2.1789 1.7892 2.1789 2.1789 2.1914 1.07 1.3552 1.07 1.07 1.54 1.43 1.2584 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 2 2 2 25 25 26 24 24 27 26 26 29 28 29 29 29 31 31 32 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 24 24 24 24 24 24 26 26 26 28 28 28 29 30 30 30 30 30 30 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 25 26 35 26 35 35 27 28 28 29 34 34 30 31 32 33 32 33 33 106.5544 106.5525 122.4205 108.3068 122.4647 108.0013 121.2751 108.3162 122.4619 121.2733 111.5543 111.5497 119.6097 111.5513 119.6117 111.5488 119.6151 111.5569 119.61 119.6101 106.5468 106.5549 122.4359 108.0089 108.3106 121.2753 108.3019 121.2801 122.4566 122.4532 108.4518 108.4489 121.4503 108.4479 108.4523 121.4394 108.4484 121.4661 121.4604 121.4476 107.465 107.6572 121.9739 107.4671 122.1386 108.0038 121.7628 107.6608 121.7674 121.9694 107.4651 107.4674 122.1323 107.6604 107.9943 121.7627 121.979 107.6584 121.7676 121.9755 106.5472 106.5436 122.4414 108.31 108.0021 121.2804 122.4524 108.3089 122.4558 121.2774 107.9896 108.3055 121.2725 106.5445 106.5554 122.4126 108.3155 121.2763 122.4717 122.4738 107.4646 107.6626 121.9751 107.4628 122.1342 107.6649 108.0015 121.7618 121.9758 121.7641 107.4596 107.653 121.9787 107.4685 122.1329 107.6564 121.9797 107.9997 121.7725 121.7582 107.4691 107.6545 121.9841 107.4661 122.1306 108.0007 121.7545 107.6644 121.9722 121.7703 108.3017 107.998 121.2814 106.5421 106.5494 122.4373 108.3067 122.4582 122.4577 121.2809 107.1347 120.2269 107.1347 107.1347 107.5061 107.1347 120.2269 119.8865 119.8865 119.8865 120.2269 119.8865 109.5 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 1 3 3 3 7 7 7 8 8 8 12 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 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 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 2 2 25 25 35 35 24 24 27 27 26 34 28 28 28 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 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 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 24 24 24 24 24 24 26 26 26 26 28 28 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 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 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 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 26 26 26 26 26 26 28 28 28 28 29 29 30 30 30 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 35 25 26 35 25 26 35 25 26 35 25 26 35 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 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 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 27 28 27 28 27 28 29 34 29 34 30 30 31 32 33 -64.8762 1.7776 148.4503 -1.766 64.8878 -148.4395 146.6746 -146.6716 0.0011 62.115 -1.0513 -149.2558 -0.2936 -63.46 148.3355 -149.453 147.3806 -0.8238 63.6853 0.0 -149.6092 0.0049 -63.6804 146.7104 -146.7175 149.5971 -0.0121 -62.1181 1.0425 149.2604 0.2897 63.4503 -148.3318 149.4575 -147.3819 0.836 63.6757 0.0013 -146.7398 0.0038 -63.6706 149.5883 -149.6012 146.7245 -0.0167 1.7656 64.8688 -146.6793 -64.8931 -1.7899 146.662 148.4384 -148.4584 -0.0065 -1.7753 -64.8824 146.6708 64.8843 1.7772 -146.6696 -148.446 148.4469 0.0001 -64.892 -1.7826 146.674 1.7615 64.8709 -146.6725 148.4363 -148.4542 0.0024 64.8902 1.7866 -146.6673 -1.7658 -64.8694 146.6767 -148.4406 148.4557 0.0019 -57.1564 -179.5984 57.9595 158.8414 36.3993 -86.0428 86.8423 -35.5998 -158.0419 -129.1605 108.3974 -14.0446 14.8447 -107.5974 129.9606 -63.6638 0.0101 146.7497 0.0009 63.6748 -149.5856 149.5884 -146.7377 0.0019 -0.0093 63.6578 -146.7133 -63.6901 -0.023 149.606 146.7366 -149.5963 0.0327 62.1175 -1.0418 -149.2662 -0.293 -63.4523 148.3233 -149.4457 147.3951 -0.8294 -62.1038 1.0596 149.2592 0.3097 63.4732 -148.3272 149.4511 -147.3855 0.8141 0.4769 63.3498 -148.0893 -63.3449 -0.4721 148.0889 148.5813 -148.5458 0.0151 63.3466 0.4766 -148.0869 -0.4745 -63.3445 148.092 -148.562 148.5679 0.0045 -0.4742 -63.3546 148.0864 63.3463 0.466 -148.0931 -148.5554 148.5643 0.0052 -63.345 -0.477 148.0977 0.475 63.3429 -148.0824 148.5545 -148.5775 -0.0028 63.3398 0.4724 -148.0793 -0.48 -63.3475 148.1009 -148.5854 148.5472 -0.0044 0.0035 63.2557 -148.2975 -63.2479 0.0043 148.4511 148.2892 -148.4586 -0.0118 63.2413 -0.0074 -148.4579 -0.0071 -63.2559 148.2937 -148.2975 148.4537 0.0033 -62.1151 0.2904 149.4505 1.0466 63.4521 -147.3878 149.2592 -148.3352 0.8249 -62.1114 0.2916 149.4467 1.0456 63.4486 -147.3962 149.2634 -148.3335 0.8216 -63.2618 0.0004 148.4502 -0.0052 63.257 -148.2932 148.2933 -148.4445 0.0053 -0.2958 62.1069 -149.4472 -63.4538 -1.0511 147.3948 148.3276 -149.2697 -0.8238 62.1149 -1.0439 -149.2728 -0.2912 -63.45 148.3211 -149.4439 147.3973 -0.8317 -0.0071 -63.6722 146.7343 63.6657 0.0005 -149.5929 -146.7479 149.587 -0.0065 62.1268 -1.0351 -149.2536 -0.2728 -63.4346 148.3468 -149.4623 147.3758 -0.8427 0.2937 63.4572 -148.3395 -62.1063 1.0572 149.2605 149.461 -147.3756 0.8278 -0.0005 -63.2437 148.3033 63.2509 0.0077 -148.4453 -148.2995 148.4573 0.0043 -63.258 -0.0083 148.2983 -0.005 63.2447 -148.4487 148.4534 -148.2968 0.0097 -72.8238 107.1762 164.7341 -15.2659 49.6182 -130.3818 0.0 180.0 -180.0 0.0 112.3625 -67.6375 81.6243 -158.3757 -38.3757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1387 A 1192 A 2219 1387 7791.7204541660 35 1.00e+00 60 F Berny optimization. local minimum Step number 22 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00214 0.00862 0.00955 0.01247 0.01746 0.02734 0.03055 0.03208 0.03250 0.03278 0.03342 0.03394 0.03850 0.03912 0.03934 0.03969 0.04122 0.04334 0.04396 0.04464 0.04504 0.04526 0.04537 0.04589 0.04601 0.04707 0.04781 0.04828 0.04840 0.04887 0.04971 0.04989 0.05015 0.05100 0.05592 0.05646 0.05706 0.06174 0.06203 0.06237 0.06879 0.09660 0.10049 0.10164 0.10195 0.10309 0.10516 0.10579 0.10626 0.10715 0.10731 0.11264 0.11270 0.11287 0.11293 0.11329 0.11352 0.11594 0.11600 0.11609 0.11611 0.11612 0.11625 0.11655 0.12568 0.13515 0.14017 0.14580 0.14588 0.14650 0.14769 0.14790 0.15003 0.15091 0.15111 0.15140 0.15260 0.15842 0.16031 0.16225 0.16485 0.20743 0.22058 0.24669 0.26129 0.27806 0.29214 0.35356 0.36458 0.36811 0.37152 0.37170 0.37280 0.37512 0.39573 0.45519 0.48153 0.82459 -2.47199579e-09 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 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 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 3.38504 3.36366 3.34463 3.36476 3.34972 4.12830 3.37317 3.37324 3.39258 3.38120 3.04591 3.35175 3.34471 3.37179 3.36721 4.13169 3.36986 3.36770 3.36797 3.36678 3.37031 4.11584 3.36553 3.36657 3.36821 4.11550 3.36775 3.36829 3.36423 4.11632 3.36630 3.34691 4.12196 3.36002 3.35840 4.13072 3.36820 4.11673 3.36569 4.11656 4.11602 4.12381 2.05464 2.78297 2.07381 2.03891 2.71192 2.58154 2.31334 2.67770 2.06082 2.05493 2.06338 1.90324 1.90561 2.09501 1.88757 2.12993 1.88728 2.11976 1.89023 2.12878 2.11936 1.85633 1.85835 2.07446 1.86178 2.18064 1.85788 2.20352 1.85527 2.10342 2.13476 1.90527 1.90131 2.10857 1.88587 1.88667 2.13100 1.88403 2.11958 2.11590 2.12419 1.88404 1.88284 2.12540 1.88348 1.88423 2.12525 1.88335 2.12473 2.12452 2.12596 1.88096 1.87886 2.12708 1.88219 2.12735 1.88494 2.12660 1.88192 2.12393 2.12623 1.88383 1.88470 2.12448 1.88125 1.88543 2.12523 2.12625 1.87982 2.12449 2.12712 1.90293 1.90165 2.11000 1.88714 1.88429 2.12911 2.11728 1.88771 2.12145 2.12108 1.88410 1.89060 2.12180 1.90444 1.90274 2.10032 1.89361 2.11932 2.12529 2.12518 1.88128 1.87834 2.12749 1.88046 2.12792 1.88009 1.88481 2.12577 2.12651 2.12577 1.88290 1.87915 2.12702 1.88160 2.12646 1.87906 2.12722 1.88515 2.12537 2.12571 1.88333 1.88060 2.12605 1.88335 2.12620 1.88444 2.12580 1.88322 2.12555 2.12403 1.88507 1.88321 2.12424 1.90295 1.90108 2.10348 1.88868 2.12457 2.12561 2.12262 1.88045 2.06579 1.82267 1.92538 1.87097 1.88762 2.09022 2.19318 1.99909 1.97346 2.18980 2.11992 2.02050 1.93239 1.84543 1.94285 1.92011 1.89460 1.92849 -1.10535 -0.01648 2.60362 0.01078 1.09966 -2.56343 2.59514 -2.59917 0.02093 1.11693 0.01179 -2.57469 -0.00458 -1.10972 2.58698 -2.59690 2.58115 -0.00534 1.11853 0.00297 -2.59215 0.00615 -1.10942 2.57865 -2.56850 2.59912 0.00400 -1.11239 -0.00777 2.57686 0.00505 1.10967 -2.58889 2.59927 -2.57930 0.00533 1.10840 -0.00290 -2.58428 -0.00223 -1.11353 2.58827 -2.59998 2.57191 -0.00948 -0.00977 1.10359 -2.58977 -1.09496 0.01839 2.60822 2.52021 -2.64962 -0.05979 0.01499 -1.09983 2.59611 1.09601 -0.01881 -2.60605 -2.55492 2.61345 0.02620 -1.09972 0.01852 2.59949 -0.01431 1.10393 -2.59829 2.51586 -2.64908 -0.06812 1.09701 -0.01696 -2.60104 0.01374 -1.10023 2.59887 -2.50282 2.66640 0.08231 -0.63696 -2.83507 1.34852 -3.09821 0.98686 -1.11273 1.87060 -0.32751 -2.42710 -1.84481 2.24026 0.14067 0.58667 -1.61144 2.57215 -1.10472 0.00526 2.59324 0.00298 1.11296 -2.58224 2.58770 -2.58550 0.00248 -0.00704 1.10623 -2.58051 -1.11669 -0.00341 2.59303 2.58804 -2.58187 0.01457 1.11091 0.00516 -2.57929 -0.00457 -1.11032 2.58842 -2.59506 2.58238 -0.00207 -1.11835 -0.01298 2.57321 0.00423 1.10959 -2.58740 2.58089 -2.59693 -0.01074 0.00445 1.10430 -2.58701 -1.10104 -0.00119 2.59069 2.59287 -2.59045 0.00142 1.10443 0.00456 -2.58872 -0.00258 -1.10245 2.58746 -2.59109 2.59222 -0.00106 -0.00592 -1.10493 2.58785 1.10035 0.00134 -2.58906 -2.59378 2.59040 -0.00001 -1.10122 -0.00263 2.58876 0.00441 1.10300 -2.58880 2.59320 -2.59139 -0.00000 1.10211 0.00111 -2.58951 -0.00344 -1.10444 2.58813 -2.59203 2.59016 -0.00045 -0.00235 1.10351 -2.58920 -1.10813 -0.00227 2.58820 2.58432 -2.59300 -0.00253 1.10470 0.00066 -2.59219 -0.00086 -1.10490 2.58543 -2.58674 2.59241 -0.00044 -1.11404 0.00082 2.59201 -0.00814 1.10672 -2.58528 2.57685 -2.59148 -0.00029 -1.11534 -0.00025 2.58948 -0.00798 1.10711 -2.58634 2.57848 -2.58961 0.00012 -1.10512 0.00301 2.59178 0.00231 1.11044 -2.58398 2.58732 -2.58774 0.00103 -0.00145 1.11609 -2.59143 -1.10836 0.00918 2.58485 2.59084 -2.57481 0.00085 1.11823 0.01219 -2.57410 -0.00060 -1.10664 2.59026 -2.58203 2.59512 0.00883 -0.00146 -1.11070 2.58056 1.10911 -0.00013 -2.59206 -2.59250 2.58144 -0.01049 1.11576 0.00953 -2.57648 0.00128 -1.10495 2.59223 -2.59292 2.58403 -0.00198 -0.00020 1.10660 -2.59131 -1.11807 -0.01127 2.57401 2.59364 -2.58274 0.00254 0.00161 -1.10385 2.58668 1.10665 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2.12912 2.11726 1.88773 2.12143 2.12108 1.88410 1.89060 2.12179 1.90445 1.90275 2.10032 1.89360 2.11932 2.12528 2.12518 1.88128 1.87834 2.12749 1.88046 2.12793 1.88008 1.88481 2.12577 2.12651 2.12577 1.88289 1.87915 2.12701 1.88159 2.12647 1.87906 2.12722 1.88515 2.12537 2.12571 1.88332 1.88059 2.12604 1.88335 2.12621 1.88444 2.12581 1.88322 2.12555 2.12402 1.88507 1.88321 2.12424 1.90294 1.90109 2.10351 1.88867 2.12455 2.12560 2.12264 1.88047 2.06579 1.82267 1.92536 1.87101 1.88759 2.09021 2.19318 1.99910 1.97346 2.18980 2.11992 2.02047 1.93238 1.84543 1.94285 1.92010 1.89461 1.92850 -1.10533 -0.01647 2.60368 0.01080 1.09967 -2.56337 2.59514 -2.59918 0.02097 1.11693 0.01178 -2.57470 -0.00458 -1.10973 2.58698 -2.59688 2.58115 -0.00532 1.11854 0.00297 -2.59214 0.00614 -1.10943 2.57864 -2.56852 2.59910 0.00399 -1.11239 -0.00777 2.57685 0.00504 1.10967 -2.58890 2.59927 -2.57929 0.00533 1.10841 -0.00288 -2.58431 -0.00221 -1.11351 2.58825 -2.59997 2.57192 -0.00950 -0.00979 1.10358 -2.58976 -1.09498 0.01838 2.60822 2.52018 -2.64964 -0.05980 0.01499 -1.09984 2.59610 1.09601 -0.01881 -2.60606 -2.55499 2.61337 0.02613 -1.09972 0.01853 2.59949 -0.01431 1.10393 -2.59828 2.51592 -2.64903 -0.06806 1.09702 -0.01694 -2.60105 0.01374 -1.10022 2.59886 -2.50284 2.66639 0.08228 -0.63679 -2.83488 1.34875 -3.09801 0.98708 -1.11248 1.87084 -0.32726 -2.42682 -1.84464 2.24045 0.14089 0.58688 -1.61121 2.57242 -1.10472 0.00526 2.59326 0.00298 1.11297 -2.58222 2.58773 -2.58546 0.00253 -0.00704 1.10624 -2.58051 -1.11669 -0.00342 2.59302 2.58802 -2.58189 0.01455 1.11092 0.00517 -2.57927 -0.00457 -1.11032 2.58843 -2.59508 2.58236 -0.00208 -1.11834 -0.01298 2.57322 0.00423 1.10960 -2.58740 2.58090 -2.59692 -0.01073 0.00445 1.10430 -2.58701 -1.10105 -0.00120 2.59068 2.59289 -2.59045 0.00143 1.10444 0.00458 -2.58872 -0.00257 -1.10243 2.58745 -2.59109 2.59224 -0.00107 -0.00593 -1.10493 2.58785 1.10035 0.00134 -2.58907 -2.59378 2.59041 -0.00000 -1.10122 -0.00263 2.58876 0.00441 1.10299 -2.58880 2.59319 -2.59141 -0.00001 1.10211 0.00112 -2.58951 -0.00344 -1.10443 2.58812 -2.59204 2.59015 -0.00048 -0.00234 1.10352 -2.58920 -1.10813 -0.00227 2.58819 2.58432 -2.59300 -0.00254 1.10471 0.00067 -2.59220 -0.00086 -1.10490 2.58542 -2.58673 2.59241 -0.00045 -1.11403 0.00083 2.59201 -0.00814 1.10672 -2.58528 2.57685 -2.59148 -0.00030 -1.11535 -0.00025 2.58947 -0.00798 1.10711 -2.58635 2.57849 -2.58960 0.00012 -1.10512 0.00301 2.59178 0.00231 1.11044 -2.58397 2.58732 -2.58774 0.00104 -0.00147 1.11607 -2.59141 -1.10837 0.00917 2.58487 2.59083 -2.57482 0.00089 1.11822 0.01220 -2.57408 -0.00061 -1.10664 2.59027 -2.58202 2.59514 0.00886 -0.00147 -1.11071 2.58057 1.10910 -0.00014 -2.59204 -2.59253 2.58141 -0.01049 1.11576 0.00952 -2.57647 0.00128 -1.10495 2.59223 -2.59292 2.58403 -0.00197 -0.00020 1.10659 -2.59131 -1.11808 -0.01128 2.57400 2.59364 -2.58275 0.00253 0.00160 -1.10385 2.58667 1.10664 0.00119 -2.59147 -2.58369 2.59405 0.00139 -1.10738 -0.00052 2.58634 -0.00259 1.10426 -2.59206 2.58995 -2.58638 0.00048 -1.10808 2.07586 2.99887 -0.10038 0.95770 -2.14154 -0.03747 3.10257 -3.13865 0.00139 -2.99197 0.15110 0.98645 3.06557 -1.12274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000001 0.000711 0.000094 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.137864e-09 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 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 24 24 24 26 26 28 28 29 30 30 30 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 25 26 35 27 28 29 34 30 31 32 33 1.7913 1.78 1.7699 1.7806 1.7726 2.1846 1.785 1.785 1.7953 1.7893 1.6118 1.7737 1.7699 1.7843 1.7818 2.1864 1.7833 1.7821 1.7823 1.7816 1.7835 2.178 1.781 1.7815 1.7824 2.1778 1.7821 1.7824 1.7803 2.1783 1.7814 1.7711 2.1812 1.778 1.7772 2.1859 1.7824 2.1785 1.781 2.1784 2.1781 2.1822 1.0873 1.4727 1.0974 1.0789 1.4351 1.3661 1.2242 1.417 1.0905 1.0874 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 2 25 25 26 24 24 27 26 26 29 28 29 29 29 31 31 32 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 24 24 24 24 24 24 26 26 26 28 28 28 29 30 30 30 30 30 30 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 25 26 35 26 35 35 27 28 28 29 34 34 30 31 32 33 32 33 33 109.0474 109.1836 120.0354 108.1499 122.036 108.133 121.4534 108.3023 121.9701 121.4305 106.3601 106.4756 118.858 106.672 124.9413 106.449 126.2522 106.2991 120.5174 122.3126 109.1639 108.9368 120.8122 108.0524 108.0984 122.0974 107.9467 121.4428 121.232 121.7074 107.9475 107.8788 121.7765 107.9154 107.9585 121.768 107.908 121.7383 121.7261 121.8086 107.7709 107.6506 121.8726 107.8418 121.8882 107.9992 121.8452 107.826 121.6923 121.824 107.9353 107.9852 121.7239 107.7876 108.0275 121.7665 121.8249 107.7058 121.7245 121.8752 109.0301 108.9568 120.8941 108.125 107.9621 121.989 121.3115 108.1581 121.5498 121.5289 107.9509 108.3232 121.57 109.1163 109.0191 120.3394 108.4957 121.4278 121.77 121.7641 107.7892 107.6211 121.8962 107.7423 121.9211 107.7211 107.9915 121.7976 121.8403 121.7976 107.8821 107.6676 121.869 107.8078 121.8371 107.6625 121.8808 108.0111 121.7748 121.7939 107.9066 107.7505 121.8136 107.9082 121.8223 107.9705 121.7995 107.9008 121.7849 121.6977 108.0068 107.9 121.7101 109.0309 108.9241 120.5208 108.2131 121.7287 121.7887 121.6174 107.7418 118.3612 104.4313 110.3161 107.1987 108.1525 119.7609 125.66 114.5393 113.0708 125.4665 121.4627 115.7663 110.7177 105.7355 111.3171 110.0142 108.5528 110.4943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 3 3 3 7 7 7 8 8 8 12 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 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 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 2 2 25 25 35 35 24 24 27 27 26 34 28 28 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 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 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 24 24 24 24 24 24 26 26 26 26 28 28 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 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 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 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 26 26 26 26 26 26 28 28 28 28 29 29 30 30 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 35 25 26 35 25 26 35 25 26 35 25 26 35 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 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 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 27 28 27 28 27 28 29 34 29 34 30 30 31 32 -63.3319 -0.944 149.1766 0.6179 63.0059 -146.8735 148.6906 -148.9215 1.1991 63.9954 0.6755 -147.5191 -0.2625 -63.5825 148.2229 -148.7912 147.8888 -0.3058 64.0873 0.1701 -148.5193 0.3522 -63.565 147.7456 -147.1643 148.9185 0.2291 -63.7353 -0.445 147.643 0.2892 63.5794 -148.3325 148.927 -147.7828 0.3053 63.5066 -0.1659 -148.0685 -0.1278 -63.8004 148.2971 -148.968 147.3595 -0.5431 -0.5595 63.2311 -148.3827 -62.7367 1.0539 149.4401 144.3975 -151.8119 -3.4257 0.8587 -63.0155 148.7463 62.7967 -1.0775 -149.3156 -146.3864 149.7394 1.5013 -63.0095 1.061 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1605.7227699999996 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-0.4676 0.634 0.6058 0.2333 0.7606 -0.5035 0.8526 0.1396 -0.0013 -4.0E-4 0.0017 -0.14 -0.043 0.184 -0.05 -0.015 0.066 -0.047 -0.014 0.061 13 I 127 -0.1861 0.1304 0.9738 -0.6859 0.6924 -0.2238 0.7034 0.7097 0.0394 -0.002 -0.0015 0.0034 -0.211 -0.157 0.368 -0.075 -0.056 0.131 -0.07 -0.052 0.123 14 I 127 0.3009 0.9126 -0.2769 -0.4638 0.3937 0.7936 0.8332 -0.1104 0.5418 -3.0E-4 -2.0E-4 5.0E-4 -0.027 -0.026 0.053 -0.01 -0.009 0.019 -0.009 -0.009 0.018 15 I 127 0.6524 0.7396 0.1654 -0.4977 0.2536 0.8295 -0.5715 0.6235 -0.5335 -6.0E-4 -5.0E-4 0.0011 -0.064 -0.054 0.118 -0.023 -0.019 0.042 -0.021 -0.018 0.039 16 I 127 0.6436 0.755 -0.1251 0.6659 -0.6331 -0.3946 0.3772 -0.1707 0.9103 -9.0E-4 1.0E-4 7.0E-4 -0.092 0.012 0.08 -0.033 0.004 0.029 -0.031 0.004 0.027 17 I 127 0.3441 0.8873 -0.3071 0.7917 -0.45 -0.4132 0.5048 0.1009 0.8573 -0.0111 -0.0088 0.02 -1.198 -0.947 2.145 -0.428 -0.338 0.766 -0.4 -0.316 0.716 18 I 127 0.042 0.9941 -0.0999 -0.0029 0.1001 0.995 0.9991 -0.0415 0.0071 -0.0019 -1.0E-4 0.002 -0.204 -0.016 0.22 -0.073 -0.006 0.078 -0.068 -0.005 0.073 19 I 127 0.3274 0.8973 0.2962 -0.0715 -0.289 0.9547 0.9422 -0.3337 -0.0304 -5.0E-4 -4.0E-4 8.0E-4 -0.051 -0.04 0.091 -0.018 -0.014 0.033 -0.017 -0.013 0.03 20 I 127 -0.2902 0.8953 0.3379 -0.0101 -0.356 0.9344 0.9569 0.2677 0.1123 -5.0E-4 -4.0E-4 9.0E-4 -0.049 -0.047 0.095 -0.017 -0.017 0.034 -0.016 -0.016 0.032 21 I 127 0.101 0.797 -0.5955 0.7228 -0.4701 -0.5065 0.6836 0.3793 0.6236 -8.0E-4 -1.0E-4 8.0E-4 -0.082 -0.008 0.09 -0.029 -0.003 0.032 -0.027 -0.003 0.03 22 I 127 -0.1676 0.596 0.7853 0.9848 0.1387 0.105 -0.0463 0.7909 -0.6102 -0.0018 -0.0013 0.0031 -0.193 -0.142 0.335 -0.069 -0.051 0.12 -0.064 -0.047 0.112 23 I 127 0.5899 0.7901 -0.1665 0.7547 -0.6128 -0.2343 0.2871 -0.0126 0.9578 -0.0285 -0.0029 0.0315 -3.831 -0.395 4.226 -1.367 -0.141 1.508 -1.278 -0.132 1.409 24 C 13 0.6999 0.2029 0.6849 -0.6328 -0.2686 0.7262 -0.3313 0.9416 0.0596 -0.0072 -0.0054 0.0126 -3.846 -2.892 6.738 -1.372 -1.032 2.404 -1.283 -0.965 2.248 25 H 1 -0.5954 0.8016 0.0542 0.7917 0.5968 -0.1306 0.1371 0.0348 0.99 -0.453 -0.4505 0.9035 -60.791 -60.451 121.242 -21.692 -21.57 43.262 -20.278 -20.164 40.442 26 C 13 0.9599 -0.2445 -0.1369 0.1602 0.0778 0.984 0.2299 0.9665 -0.1138 -0.0543 -0.0031 0.0574 -28.976 -1.633 30.609 -10.339 -0.583 10.922 -9.665 -0.545 10.21 27 H 1 -0.0317 0.9955 -0.0888 -0.2702 0.0771 0.9597 0.9623 0.0544 0.2666 -0.0229 0.0083 0.0146 -3.072 1.112 1.96 -1.096 0.397 0.699 -1.025 0.371 0.654 28 C 13 -0.6461 0.7449 0.1665 0.7167 0.6671 -0.2033 0.2625 0.012 0.9649 -0.0855 -0.0657 0.1512 6.189 4.751 -10.94 2.208 1.695 -3.904 2.064 1.585 -3.649 29 O 17 0.7373 -0.6679 0.1019 0.1636 0.3228 0.9322 0.6555 0.6706 -0.3472 -0.0033 -0.0011 0.0044 -0.438 -0.154 0.592 -0.156 -0.055 0.211 -0.146 -0.051 0.197 30 C 13 0.5874 -0.0495 0.8078 -0.4216 0.8333 0.3576 0.6908 0.5506 -0.4686 -0.0029 -0.002 0.0049 -1.569 -1.042 2.61 -0.56 -0.372 0.931 -0.523 -0.347 0.871 31 H 1 0.4936 -0.1808 0.8507 0.6469 -0.5775 -0.4981 0.5813 0.7961 -0.1681 -0.002 -0.0018 0.0038 -1.066 -0.982 2.048 -0.38 -0.35 0.731 -0.356 -0.327 0.683 32 H 1 -0.0834 -0.023 0.9963 -0.5538 0.8322 -0.0271 0.8284 0.554 0.0821 -0.003 -0.0019 0.0049 -1.618 -0.995 2.613 -0.577 -0.355 0.932 -0.54 -0.332 0.872 33 H 1 0.5431 0.835 -0.0879 0.8285 -0.55 -0.1054 0.1364 0.0155 0.9905 -0.3614 -0.355 0.7164 26.15 25.689 -51.839 9.331 9.167 -18.498 8.723 8.569 -17.292 34 O 17 -1.2889 1.4744 -0.3648 1.9920 -493.2542 -473.0343 -467.8083 13.5859 -5.1458 2.6911 -15.2220 4.9980 10.2239 13.5859 -5.1458 2.6911 -315.0883 12.5112 -86.0768 -69.5738 101.0310 -87.3244 -53.7779 4.3463 -37.6909 23.1884 -16540.3543 -11609.0805 -11173.2920 682.9551 -723.8925 72.3188 35.4430 -316.1263 25.3503 -4646.2828 -4538.2133 -3812.6769 173.6099 -144.7426 37.9019 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -3881.6604847 0.755857 0. 0.750024 3.235E-9 4.137E-6 0.2899882,8.044906,-8.3348942,2.0914687,11.9241279,-2.6079446 C01 [X(C4H6B12I11O2)] -0.5945987 -0.1139674 0.4976936 0.000002116 0.000000349 0.000005551 0.000003476 -0.000015937 -0.000010506 -0.000000671 -0.000001523 0.000004724 -0.000002249 0.000003039 -0.000002897 0.000003173 0.000003342 0.000002756 -0.000002476 -0.000000460 -0.000000040 -0.000005962 0.000002324 -0.000001267 0.000003486 -0.000000006 0.000002987 0.000002417 0.000001531 0.000004890 0.000000373 0.000001522 0.000001874 0.000000345 -0.000001429 0.000000828 0.000004547 0.000004175 -0.000000722 -0.000000258 0.000002236 -0.000000034 0.000001053 -0.000000893 -0.000003484 0.000003007 0.000001137 -0.000000267 -0.000000400 0.000001855 0.000000697 0.000000167 0.000000089 -0.000000087 -0.000000255 -0.000002336 -0.000000700 0.000001126 0.000001077 -0.000001629 0.000001726 0.000002727 -0.000000739 0.000003326 0.000001238 -0.000002359 0.000002150 -0.000000140 -0.000002097 -0.000002592 0.000000012 0.000001076 -0.000017312 0.000013141 0.000007551 0.000001797 0.000000779 -0.000001795 0.000012728 -0.000001596 -0.000006988 -0.000002929 0.000000457 -0.000002784 -0.000006899 -0.000002380 0.000002096 -0.000006080 -0.000003580 0.000002732 0.000002029 -0.000002311 -0.000004477 -0.000004794 -0.000000695 0.000002432 -0.000002209 0.000000352 0.000001687 -0.000004008 -0.000000444 0.000002686 0.000003867 -0.000004010 -0.000003377 0.000006184 -0.000003643 0.000001680 1605.7227699999996 AuxInfo=1/0/N:30,26,24,28,2,1,8,12,3,7,9,5,10,6,11,4,13,19,23,14,18,20,16,21,17,22,15,34,29/E:(6,7,8,9,10)(11,12,13,14,15)(17,18,19,20,21)(22,23,24,25,26)/CRV:2.3,4.3,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,28.1/rA:35nB6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIICHC3HC3OCHHHO1H/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;s26;s26;s28;s29;s30;s30;s30;s28;s24;/rC:-1.4576,-.0739,-1.0402;.0586,.1267,-1.9729;1.1612,1.0787,-.9414;.0019,-.0576,1.4408;-1.1141,-1.0145,.4314;.6265,-1.3914,.4374;1.342,-.6834,-1.0332;-.5686,1.4532,-.9385;-1.2944,.7553,.527;.3362,1.4721,.591;1.5235,.1458,.5329;-.2782,-1.3961,-1.0958;-3.3726,-.2109,-2.0825;2.6223,2.444,-1.8253;-.0303,-.1765,3.6154;-2.585,-2.3631,1.3036;1.3995,-3.2256,1.3224;3.0397,-1.6203,-2.032;-1.3391,3.2882,-1.8425;-2.9963,1.6837,1.5207;.7343,3.3225,1.6694;3.4503,.2899,1.5383;-.6747,-3.2414,-2.1911;-.0244,.2323,-3.5791;-.8151,-.4344,-3.9146;1.2032,.0029,-4.3596;2.0432,.6704,-4.2451;1.3935,-1.0327,-5.3346;.3114,-1.8574,-5.4577;.5023,-3.0083,-6.262;1.3405,-3.6012,-5.8942;-.4199,-3.5791,-6.1838;.6977,-2.738,-7.3017;2.4017,-1.1966,-6.0092;-.3633,1.2587,-3.7686; Gaussian 16 GINC-CLARA13 MY119NOKO Title AS64L-G16RevC.01 99 C1[X(C4H6B12I11O2)] UB3LYP def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/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 1605.7227699999996 AuxInfo=1/0/N:30,26,24,28,2,1,8,12,3,7,9,5,10,6,11,4,13,19,23,14,18,20,16,21,17,22,15,34,29/E:(6,7,8,9,10)(11,12,13,14,15)(17,18,19,20,21)(22,23,24,25,26)/CRV:2.3,4.3,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,28.1/rA:35nB6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIICHC3HC3OCHHHO1H/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;s26;s26;s28;s29;s30;s30;s30;s28;s24;/rC:-1.4576,-.0739,-1.0402;.0586,.1267,-1.9729;1.1612,1.0787,-.9414;.0019,-.0576,1.4408;-1.1141,-1.0145,.4314;.6265,-1.3914,.4374;1.342,-.6834,-1.0332;-.5686,1.4532,-.9385;-1.2944,.7553,.527;.3362,1.4722,.591;1.5235,.1458,.5329;-.2782,-1.3961,-1.0958;-3.3726,-.2109,-2.0825;2.6223,2.444,-1.8253;-.0303,-.1765,3.6154;-2.585,-2.3631,1.3036;1.3995,-3.2256,1.3224;3.0397,-1.6203,-2.032;-1.3391,3.2882,-1.8425;-2.9963,1.6837,1.5207;.7343,3.3225,1.6694;3.4503,.2899,1.5383;-.6747,-3.2414,-2.1911;-.0244,.2323,-3.5791;-.8151,-.4344,-3.9146;1.2032,.0029,-4.3596;2.0432,.6704,-4.2451;1.3935,-1.0327,-5.3346;.3114,-1.8574,-5.4577;.5023,-3.0083,-6.262;1.3405,-3.6012,-5.8942;-.4199,-3.5791,-6.1838;.6977,-2.738,-7.3017;2.4017,-1.1966,-6.0092;-.3633,1.2587,-3.7686; Title Redundant internal coordinates found in file. (old form). Charge = -2 Multiplicity = 2 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 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 24 24 24 26 26 28 28 29 30 30 30 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 25 26 35 27 28 29 34 30 31 32 33 1.7913 1.78 1.7699 1.7806 1.7726 2.1846 1.785 1.785 1.7953 1.7893 1.6118 1.7737 1.7699 1.7843 1.7818 2.1864 1.7833 1.7821 1.7823 1.7816 1.7835 2.178 1.781 1.7815 1.7824 2.1778 1.7821 1.7824 1.7803 2.1783 1.7814 1.7711 2.1812 1.778 1.7772 2.1859 1.7824 2.1785 1.781 2.1784 2.1781 2.1822 1.0873 1.4727 1.0974 1.0789 1.4351 1.3661 1.2242 1.417 1.0905 1.0874 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 2 2 2 25 25 26 24 24 27 26 26 29 28 29 29 29 31 31 32 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 24 24 24 24 24 24 26 26 26 28 28 28 29 30 30 30 30 30 30 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 25 26 35 26 35 35 27 28 28 29 34 34 30 31 32 33 32 33 33 109.0474 109.1836 120.0354 108.1499 122.036 108.133 121.4534 108.3023 121.9701 121.4305 106.3601 106.4756 118.858 106.672 124.9413 106.449 126.2522 106.2991 120.5174 122.3126 109.1639 108.9368 120.8122 108.0524 108.0984 122.0974 107.9467 121.4428 121.232 121.7074 107.9475 107.8788 121.7765 107.9154 107.9585 121.768 107.908 121.7383 121.7261 121.8086 107.7709 107.6506 121.8726 107.8418 121.8882 107.9992 121.8452 107.826 121.6923 121.824 107.9353 107.9852 121.7239 107.7876 108.0275 121.7665 121.8249 107.7058 121.7245 121.8752 109.0301 108.9568 120.8941 108.125 107.9621 121.989 121.3115 108.1581 121.5498 121.5289 107.9509 108.3232 121.57 109.1163 109.0191 120.3394 108.4957 121.4278 121.77 121.7641 107.7892 107.6211 121.8962 107.7423 121.9211 107.7211 107.9915 121.7976 121.8403 121.7976 107.8821 107.6676 121.869 107.8078 121.8371 107.6625 121.8808 108.0111 121.7748 121.7939 107.9066 107.7505 121.8136 107.9082 121.8223 107.9705 121.7995 107.9008 121.7849 121.6977 108.0068 107.9 121.7101 109.0309 108.9241 120.5208 108.2131 121.7287 121.7887 121.6174 107.7418 118.3612 104.4313 110.3161 107.1987 108.1525 119.7609 125.66 114.5393 113.0708 125.4665 121.4627 115.7663 110.7177 105.7355 111.3171 110.0142 108.5528 110.4943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 1 3 3 3 7 7 7 8 8 8 12 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 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 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 2 2 25 25 35 35 24 24 27 27 26 34 28 28 28 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 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 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 24 24 24 24 24 24 26 26 26 26 28 28 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 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 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 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 26 26 26 26 26 26 28 28 28 28 29 29 30 30 30 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 35 25 26 35 25 26 35 25 26 35 25 26 35 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 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 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 27 28 27 28 27 28 29 34 29 34 30 30 31 32 33 -63.3319 -0.944 149.1766 0.6179 63.0059 -146.8735 148.6906 -148.9215 1.1991 63.9954 0.6755 -147.5191 -0.2625 -63.5825 148.2229 -148.7912 147.8888 -0.3058 64.0873 0.1701 -148.5193 0.3522 -63.565 147.7456 -147.1643 148.9185 0.2291 -63.7353 -0.445 147.643 0.2892 63.5794 -148.3325 148.927 -147.7828 0.3053 63.5066 -0.1659 -148.0685 -0.1278 -63.8004 148.2971 -148.968 147.3595 -0.5431 -0.5595 63.2311 -148.3827 -62.7367 1.0539 149.4401 144.3975 -151.8119 -3.4257 0.8587 -63.0155 148.7463 62.7967 -1.0775 -149.3156 -146.3864 149.7394 1.5013 -63.0095 1.061 148.9395 -0.8198 63.2507 -148.8708 144.1483 -151.7813 -3.9027 62.8542 -0.9715 -149.0289 0.7873 -63.0384 148.9043 -143.4008 152.7735 4.7162 -36.4953 -162.4378 77.2644 -177.5145 56.543 -63.7548 107.1775 -18.765 -139.0628 -105.6999 128.3576 8.0598 33.6139 -92.3286 147.3736 -63.2958 0.3012 148.5817 0.1709 63.768 -147.9515 148.2645 -148.1384 0.1421 -0.4035 63.3824 -147.8526 -63.9815 -0.1956 148.5695 148.2839 -147.9302 0.8349 63.6504 0.2954 -147.7822 -0.262 -63.6169 148.3055 -148.6858 147.9593 -0.1183 -64.0765 -0.7438 147.4341 0.2422 63.575 -148.2471 147.874 -148.7933 -0.6154 0.2548 63.272 -148.2247 -63.0851 -0.0679 148.4354 148.5608 -148.422 0.0813 63.2793 0.2613 -148.3228 -0.1475 -63.1655 148.2503 -148.4586 148.5234 -0.0607 -0.3391 -63.3076 148.2731 63.0453 0.0768 -148.3424 -148.6126 148.4189 -0.0004 -63.0953 -0.1507 148.3252 0.2525 63.1971 -148.3271 148.5795 -148.4759 -0.0001 63.1461 0.0633 -148.3679 -0.1969 -63.2797 148.2891 -148.5121 148.4052 -0.026 -0.1346 63.2267 -148.3502 -63.4914 -0.13 148.293 148.0705 -148.5682 -0.1451 63.2948 0.0379 -148.5215 -0.0495 -63.3064 148.1343 -148.209 148.5341 -0.0252 -63.8298 0.0468 148.5111 -0.4663 63.4103 -148.1254 147.6425 -148.4809 -0.0166 -63.9045 -0.0145 148.3664 -0.457 63.433 -148.1861 147.7361 -148.3739 0.007 -63.3186 0.1725 148.4982 0.1323 63.6234 -148.051 148.2424 -148.2665 0.0591 -0.0829 63.9473 -148.4778 -63.5041 0.526 148.1009 148.4439 -147.526 0.049 64.0697 0.6986 -147.4849 -0.0345 -63.4056 148.4109 -147.9395 148.6894 0.506 -0.0835 -63.6387 147.8549 63.5476 -0.0076 -148.514 -148.5394 147.9054 -0.601 63.9283 0.5458 -147.6216 0.0735 -63.309 148.5236 -148.5636 148.0539 -0.1135 -0.0117 63.4033 -148.4709 -64.061 -0.6459 147.4798 148.6047 -147.9802 0.1455 0.092 -63.2457 148.206 63.4064 0.0687 -148.4796 -148.0342 148.6281 0.0798 -63.4487 -0.03 148.1869 -0.149 63.2696 -148.5135 148.3921 -148.1893 0.0276 -63.4781 118.9467 171.8328 -5.7423 54.8836 -122.6916 -2.148 177.7628 -179.834 0.0768 -171.4304 8.6548 56.5117 175.6374 -64.3356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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 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. 0.00089 0.00243 0.00471 0.00894 0.01084 0.01124 0.01216 0.01232 0.01242 0.01244 0.01400 0.01428 0.01446 0.01528 0.01531 0.01563 0.01573 0.01583 0.01945 0.02029 0.02130 0.02134 0.02182 0.02186 0.02211 0.02247 0.02263 0.02279 0.02297 0.02343 0.02371 0.02427 0.02451 0.02454 0.02490 0.02612 0.02937 0.02959 0.03009 0.03397 0.03504 0.03511 0.03615 0.03654 0.03660 0.03669 0.03676 0.03794 0.03982 0.06449 0.06640 0.06694 0.06748 0.06771 0.06816 0.06835 0.06953 0.07403 0.08318 0.08498 0.08521 0.08651 0.08728 0.08821 0.08926 0.09370 0.10404 0.12052 0.12735 0.13110 0.13166 0.13226 0.13303 0.13447 0.13464 0.13467 0.13484 0.13490 0.13505 0.13806 0.18148 0.18331 0.18608 0.19195 0.21689 0.23847 0.26245 0.26502 0.31104 0.32808 0.33237 0.33476 0.34179 0.34613 0.36627 0.37632 0.41036 0.44982 0.76326 Angle between quadratic step and forces= 69.43 degrees. 1 2 0.00022488 0.00000005 0.00000002 0.00000000 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 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 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 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6.423852 7.084682 7.781323 11.237151 9.217758 8.666357 5.873980 8.382515 10.537163 10.826494 9.741214 5.315532 4.816814 4.366660 4.052704 4.771837 2.694724 2.079652 1.091896 1.771796 1.790570 0.000000 6.391079 4.851162 5.692040 7.909483 7.340059 6.689474 5.113485 6.446501 7.758489 7.412966 6.735999 5.600300 7.052191 5.550529 9.979395 8.927783 7.672943 4.050250 7.174192 9.702325 9.064504 7.763684 5.312592 3.719335 3.913644 2.365742 2.593534 1.224167 2.260644 2.636999 2.630826 3.697077 2.636345 0.000000 3.227604 2.164245 3.217093 5.385553 4.834383 5.068884 3.763234 2.844212 4.424098 4.420503 4.827160 3.768125 3.749492 3.754314 7.529496 6.616710 7.009610 4.783763 2.963246 5.923677 5.919120 6.606459 4.778779 1.097413 1.758433 2.092872 2.522737 3.284702 3.608131 5.017339 5.571344 5.407462 5.438969 4.323711 0.000000 C4H6B12I11O2(2-,2) 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 1605.7227699999996 AuxInfo=1/0/N:30,26,24,28,2,1,8,12,3,7,9,5,10,6,11,4,13,19,23,14,18,20,16,21,17,22,15,34,29/E:(6,7,8,9,10)(11,12,13,14,15)(17,18,19,20,21)(22,23,24,25,26)/CRV:2.3,4.3,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,28.1/rA:35nB6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIICHC3HC3OCHHHO1H/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;s26;s26;s28;s29;s30;s30;s30;s28;s24;/rC:.1594,1.3413,1.052;1.2317,-.09,1.1529;.2198,-1.5055,.7546;-1.4109,.088,-1.0094;-.4178,1.5178,-.6225;.276,.1833,-1.5764;1.2791,-.8035,-.4827;-.4767,-.1791,1.6971;-1.4841,.8116,.6177;-1.4481,-.9605,.4305;-.3583,-1.3492,-.9236;1.2427,.9576,-.2976;.5152,3.0673,2.343;.6199,-3.4572,1.6551;-3.0924,.1988,-2.3893;-.8202,3.4697,-1.5006;.7637,.4148,-3.6867;3.0594,-1.8383,-1.2021;-.949,-.4135,3.8184;-3.2569,1.8542,1.336;-3.1757,-2.1996,.9054;-.6849,-3.0893,-2.1923;2.9816,2.1926,-.7595;2.4337,-.0874,2.2267;2.8284,.9244,2.2798;3.5299,-1.0552,2.0522;3.3253,-2.1128,2.1132;4.9116,-.7263,1.8467;5.137,.6193,1.7776;6.4437,1.0057,1.3891;6.7048,.5682,.4249;6.4197,2.0901,1.3115;7.1861,.6916,2.1256;5.8257,-1.5336,1.7405;1.9436,-.2953,3.1864; 0.0336345 0.0314331 0.0303512 1 -3881.66048473 0.7559 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.83D-13 1.00D-09 XBig12= 1.45D+03 6.00D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.83D-13 1.00D-09 XBig12= 3.23D+02 1.79D+00. 105 vectors produced by pass 2 Test12= 3.83D-13 1.00D-09 XBig12= 1.18D+01 3.67D-01. 105 vectors produced by pass 3 Test12= 3.83D-13 1.00D-09 XBig12= 5.34D-01 9.49D-02. 105 vectors produced by pass 4 Test12= 3.83D-13 1.00D-09 XBig12= 8.79D-03 8.62D-03. 105 vectors produced by pass 5 Test12= 3.83D-13 1.00D-09 XBig12= 1.04D-04 9.77D-04. 105 vectors produced by pass 6 Test12= 3.83D-13 1.00D-09 XBig12= 9.89D-07 6.30D-05. 90 vectors produced by pass 7 Test12= 3.83D-13 1.00D-09 XBig12= 9.32D-09 7.07D-06. 35 vectors produced by pass 8 Test12= 3.83D-13 1.00D-09 XBig12= 6.25D-11 4.07D-07. 3 vectors produced by pass 9 Test12= 3.83D-13 1.00D-09 XBig12= 5.84D-13 3.88D-08. 3 vectors produced by pass 10 Test12= 3.83D-13 1.00D-09 XBig12= 1.01D-12 3.86D-08. 3 vectors produced by pass 11 Test12= 3.83D-13 1.00D-09 XBig12= 4.69D-12 6.39D-08. 3 vectors produced by pass 12 Test12= 3.83D-13 1.00D-09 XBig12= 1.15D-12 4.48D-08. 3 vectors produced by pass 13 Test12= 3.83D-13 1.00D-09 XBig12= 4.60D-13 2.08D-08. 3 vectors produced by pass 14 Test12= 3.83D-13 1.00D-09 XBig12= 9.74D-13 4.43D-08. 3 vectors produced by pass 15 Test12= 3.83D-13 1.00D-09 XBig12= 4.74D-13 2.20D-08. 3 vectors produced by pass 16 Test12= 3.83D-13 1.00D-09 XBig12= 2.87D-13 1.99D-08. 3 vectors produced by pass 17 Test12= 3.83D-13 1.00D-09 XBig12= 3.45D-13 1.78D-08. 3 vectors produced by pass 18 Test12= 3.83D-13 1.00D-09 XBig12= 8.88D-14 1.52D-08. 3 vectors produced by pass 19 Test12= 3.83D-13 1.00D-09 XBig12= 3.08D-13 2.22D-08. 3 vectors produced by pass 20 Test12= 3.83D-13 1.00D-09 XBig12= 2.01D-13 1.60D-08. 3 vectors produced by pass 21 Test12= 3.83D-13 1.00D-09 XBig12= 2.83D-13 2.19D-08. 3 vectors produced by pass 22 Test12= 3.83D-13 1.00D-09 XBig12= 7.09D-14 1.39D-08. 3 vectors produced by pass 23 Test12= 3.83D-13 1.00D-09 XBig12= 7.61D-14 9.50D-09. 3 vectors produced by pass 24 Test12= 3.83D-13 1.00D-09 XBig12= 1.03D-13 9.22D-09. 3 vectors produced by pass 25 Test12= 3.83D-13 1.00D-09 XBig12= 4.36D-13 2.24D-08. 3 vectors produced by pass 26 Test12= 3.83D-13 1.00D-09 XBig12= 3.55D-13 1.84D-08. 3 vectors produced by pass 27 Test12= 3.83D-13 1.00D-09 XBig12= 2.03D-13 1.46D-08. 2 vectors produced by pass 28 Test12= 3.83D-13 1.00D-09 XBig12= 8.50D-14 8.02D-09. 1 vectors produced by pass 29 Test12= 3.83D-13 1.00D-09 XBig12= 1.54D-15 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 920 with 108 vectors. Isotropic polarizability for W= 0.000000 560.21 Bohr**3. 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2.46723 2.47133 2.47366 2.47486 2.47852 2.48900 2.50327 2.51762 2.52864 2.53617 2.55485 2.55810 2.56736 2.56902 2.57986 2.58318 2.58939 2.60379 2.60632 2.62110 2.62937 2.63727 2.63945 2.64132 2.65199 2.65341 2.65831 2.66673 2.70468 2.71574 2.71793 2.72361 2.73118 2.74254 2.75772 2.77101 2.78355 2.78811 2.78953 2.79854 2.80983 2.81667 2.82695 2.83699 2.84301 2.84367 2.85465 2.85889 2.86457 2.87536 2.88481 2.88637 2.88737 2.89225 2.89578 2.89835 2.90629 2.91930 2.92282 2.93362 2.93499 2.94343 2.95417 2.96092 2.96876 2.97396 2.98132 2.99276 3.00011 3.02148 3.02307 3.02637 3.02800 3.03142 3.03714 3.04102 3.04704 3.05238 3.06263 3.07362 3.08581 3.08666 3.09829 3.10541 3.11402 3.11759 3.12649 3.12899 3.13925 3.14196 3.15339 3.15861 3.16270 3.17183 3.17554 3.17651 3.18447 3.18824 3.19581 3.19949 3.20594 3.21020 3.21669 3.22468 3.23253 3.23476 3.24111 3.24617 3.24924 3.25844 3.26032 3.26111 3.26192 3.26488 3.26856 3.27261 3.27718 3.27778 3.27965 3.28026 3.28338 3.28590 3.28899 3.29033 3.29253 3.29550 3.29767 3.30066 3.30400 3.30551 3.30565 3.30811 3.31447 3.31551 3.31825 3.32208 3.32531 3.32940 3.33270 3.33431 3.34184 3.34416 3.34511 3.34811 3.35006 3.35290 3.35323 3.35978 3.36073 3.36682 3.36905 3.37617 3.37964 3.38308 3.38762 3.39769 3.39940 3.40281 3.41379 3.41855 3.42169 3.42455 3.42570 3.42800 3.42886 3.43112 3.43248 3.43319 3.43524 3.43808 3.43943 3.44045 3.44064 3.44348 3.44483 3.44804 3.45519 3.45677 3.46341 3.46456 3.47627 3.48194 3.49025 3.49510 3.50047 3.50334 3.50825 3.50935 3.51424 3.52115 3.52478 3.53025 3.53795 3.54284 3.54566 3.56028 3.56243 3.58133 3.58454 3.59624 3.60221 3.60438 3.61123 3.61664 3.62190 3.62348 3.62591 3.63440 3.63603 3.63949 3.64542 3.64692 3.64996 3.65685 3.65942 3.66334 3.66628 3.67063 3.68397 3.69449 3.69760 3.70967 3.72772 3.73013 3.73541 3.73662 3.74246 3.74634 3.74903 3.75782 3.76007 3.76093 3.77687 3.79025 3.80143 3.81353 3.82284 3.82671 3.83714 3.83822 3.84254 3.84926 3.85657 3.85994 3.87370 3.88082 3.89796 3.91235 3.93053 3.93211 3.96025 3.96352 3.96956 3.97366 3.97515 3.99796 4.00201 4.02785 4.03000 4.03932 4.04359 4.04799 4.07047 4.08308 4.09312 4.11185 4.12507 4.12942 4.14984 4.17229 4.18087 4.20392 4.22588 4.24401 4.27024 4.28889 4.32575 4.35774 4.36951 4.37819 4.39134 4.39788 4.43692 4.46305 4.48055 4.53016 4.54833 4.61046 4.61430 4.64858 4.66580 4.69130 4.70921 4.74494 4.77813 4.82525 4.83572 4.89570 4.89859 4.89997 4.91262 4.92620 4.93280 4.93809 4.94482 4.99348 5.01422 5.05684 5.07415 5.08540 5.09162 5.10049 5.11276 5.13196 5.17897 5.19290 5.25301 5.26277 5.30806 5.35267 5.36382 5.38097 5.41749 5.42355 5.49811 5.52515 5.54954 5.57127 5.64143 5.67179 5.68502 5.70197 5.70484 5.74526 5.77025 5.84964 5.87078 5.97416 5.99667 6.18397 6.21321 6.35839 6.38445 6.52176 6.55546 6.61156 6.74940 6.91254 6.92010 6.99271 7.09729 7.12251 7.25351 7.34041 7.57875 7.63011 14.87897 14.88224 14.88353 14.88571 14.89172 14.94803 14.94977 14.96332 15.01387 15.02832 15.07379 15.56621 23.21584 23.47237 23.74913 23.86798 34.82922 34.83550 34.83895 34.84212 34.84648 34.87085 34.87411 34.87898 34.88013 34.88439 34.89230 34.89634 34.90103 34.90528 34.90990 34.91379 34.92327 34.93480 34.94045 34.99026 35.00160 35.00400 35.09614 35.10250 35.10949 35.12136 35.13133 35.13228 35.14714 35.17714 35.18200 35.18253 35.18497 43.24710 43.28586 43.28726 43.29148 43.29950 43.30474 43.30895 43.31028 43.33021 43.34990 43.35776 44.12411 44.42364 118.08777 118.09745 118.09773 118.09955 118.10089 118.10221 118.10351 118.10435 118.10941 118.11323 118.11593 2-A. 0.5988 0.5534 -0.579 0.3273 0.4907 0.8075 0.731 -0.673 0.1128 -0.0028 -0.0021 0.005 -0.482 -0.366 0.848 -0.172 -0.131 0.303 -0.161 -0.122 0.283 1 B 11 0.4345 0.7376 -0.5169 -0.408 0.6728 0.6171 0.803 -0.0572 0.5933 -0.0228 -0.0199 0.0426 -3.898 -3.404 7.301 -1.391 -1.214 2.605 -1.3 -1.135 2.435 2 B 11 -0.3477 0.0581 0.9358 -0.2651 0.9513 -0.1575 0.8993 0.3029 0.3154 -0.0027 -0.0018 0.0045 -0.457 -0.315 0.772 -0.163 -0.113 0.275 -0.152 -0.105 0.257 3 B 11 -0.5315 0.0628 0.8447 0.1315 0.9913 0.0091 0.8368 -0.116 0.5351 -8.0E-4 -7.0E-4 0.0015 -0.145 -0.119 0.264 -0.052 -0.042 0.094 -0.048 -0.04 0.088 4 B 11 0.6125 0.6409 -0.4628 -0.1935 0.6892 0.6983 0.7664 -0.3381 0.5461 -0.0011 -0.001 0.0021 -0.196 -0.163 0.359 -0.07 -0.058 0.128 -0.065 -0.054 0.12 5 B 11 0.4781 0.8216 -0.3104 -0.5081 0.547 0.6653 0.7164 -0.1603 0.679 -0.0012 -9.0E-4 0.0021 -0.212 -0.147 0.358 -0.076 -0.052 0.128 -0.071 -0.049 0.12 6 B 11 0.464 0.7974 -0.3857 -0.5211 0.5979 0.6092 0.7164 -0.0817 0.6929 -0.0046 -6.0E-4 0.0051 -0.779 -0.101 0.881 -0.278 -0.036 0.314 -0.26 -0.034 0.294 7 B 11 0.0848 0.9242 0.3723 0.0048 -0.374 0.9274 0.9964 -0.0768 -0.0361 -0.0026 -0.0014 0.004 -0.445 -0.236 0.681 -0.159 -0.084 0.243 -0.148 -0.079 0.227 8 B 11 -0.2971 -0.1305 0.9459 0.181 0.965 0.19 0.9375 -0.2276 0.2631 -0.001 -9.0E-4 0.0019 -0.17 -0.147 0.318 -0.061 -0.053 0.113 -0.057 -0.049 0.106 9 B 11 -0.0058 0.9849 -0.1729 -0.3281 0.1614 0.9308 0.9446 0.0622 0.3222 -0.001 -9.0E-4 0.0019 -0.176 -0.151 0.327 -0.063 -0.054 0.117 -0.059 -0.05 0.109 10 B 11 0.1837 0.8899 -0.4174 -0.5346 0.4468 0.7173 0.8249 0.0914 0.5579 -0.0013 -8.0E-4 0.0021 -0.221 -0.137 0.357 -0.079 -0.049 0.127 -0.074 -0.046 0.119 11 B 11 0.2089 0.8219 0.5299 0.9175 0.0229 -0.3972 0.3386 -0.5691 0.7493 -0.0032 -0.0019 0.0051 -0.548 -0.318 0.866 -0.195 -0.114 0.309 -0.183 -0.106 0.289 12 B 11 -0.616 -0.4676 0.634 0.6058 0.2333 0.7606 -0.5035 0.8526 0.1396 -0.0013 -4.0E-4 0.0017 -0.14 -0.043 0.184 -0.05 -0.015 0.066 -0.047 -0.014 0.061 13 I 127 -0.1861 0.1304 0.9738 -0.6859 0.6924 -0.2238 0.7034 0.7097 0.0394 -0.002 -0.0015 0.0034 -0.211 -0.157 0.368 -0.075 -0.056 0.131 -0.07 -0.052 0.123 14 I 127 0.3009 0.9126 -0.2769 -0.4638 0.3937 0.7936 0.8332 -0.1104 0.5418 -3.0E-4 -2.0E-4 5.0E-4 -0.027 -0.026 0.053 -0.01 -0.009 0.019 -0.009 -0.009 0.018 15 I 127 0.6524 0.7396 0.1654 -0.4977 0.2536 0.8295 -0.5715 0.6235 -0.5335 -6.0E-4 -5.0E-4 0.0011 -0.064 -0.054 0.118 -0.023 -0.019 0.042 -0.021 -0.018 0.039 16 I 127 0.6436 0.755 -0.1251 0.6659 -0.6331 -0.3946 0.3772 -0.1707 0.9103 -9.0E-4 1.0E-4 7.0E-4 -0.092 0.012 0.08 -0.033 0.004 0.029 -0.031 0.004 0.027 17 I 127 0.3441 0.8873 -0.3071 0.7917 -0.45 -0.4132 0.5048 0.1009 0.8573 -0.0111 -0.0088 0.02 -1.198 -0.947 2.145 -0.428 -0.338 0.766 -0.4 -0.316 0.716 18 I 127 0.042 0.9941 -0.0999 -0.0029 0.1001 0.995 0.9991 -0.0415 0.0071 -0.0019 -1.0E-4 0.002 -0.204 -0.016 0.22 -0.073 -0.006 0.078 -0.068 -0.005 0.073 19 I 127 0.3274 0.8973 0.2962 -0.0715 -0.289 0.9547 0.9422 -0.3337 -0.0304 -5.0E-4 -4.0E-4 8.0E-4 -0.051 -0.04 0.091 -0.018 -0.014 0.033 -0.017 -0.013 0.03 20 I 127 -0.2902 0.8953 0.3379 -0.0101 -0.356 0.9344 0.9569 0.2677 0.1123 -5.0E-4 -4.0E-4 9.0E-4 -0.049 -0.047 0.095 -0.017 -0.017 0.034 -0.016 -0.016 0.032 21 I 127 0.101 0.797 -0.5955 0.7228 -0.4701 -0.5065 0.6836 0.3793 0.6236 -8.0E-4 -1.0E-4 8.0E-4 -0.082 -0.008 0.09 -0.029 -0.003 0.032 -0.027 -0.003 0.03 22 I 127 -0.1676 0.596 0.7853 0.9848 0.1387 0.105 -0.0463 0.7909 -0.6102 -0.0018 -0.0013 0.0031 -0.193 -0.142 0.335 -0.069 -0.051 0.12 -0.064 -0.047 0.112 23 I 127 0.5899 0.7901 -0.1665 0.7547 -0.6128 -0.2343 0.2871 -0.0126 0.9578 -0.0285 -0.0029 0.0315 -3.831 -0.395 4.226 -1.367 -0.141 1.508 -1.278 -0.132 1.409 24 C 13 0.6999 0.2029 0.6849 -0.6328 -0.2686 0.7262 -0.3313 0.9416 0.0596 -0.0072 -0.0054 0.0126 -3.846 -2.892 6.738 -1.372 -1.032 2.404 -1.283 -0.965 2.248 25 H 1 -0.5954 0.8016 0.0542 0.7917 0.5968 -0.1306 0.1371 0.0348 0.99 -0.453 -0.4505 0.9035 -60.791 -60.451 121.242 -21.692 -21.57 43.262 -20.278 -20.164 40.442 26 C 13 0.9599 -0.2445 -0.1369 0.1602 0.0778 0.984 0.2299 0.9665 -0.1138 -0.0543 -0.0031 0.0574 -28.976 -1.633 30.609 -10.339 -0.583 10.922 -9.665 -0.545 10.21 27 H 1 -0.0317 0.9955 -0.0889 -0.2702 0.0771 0.9597 0.9623 0.0544 0.2666 -0.0229 0.0083 0.0146 -3.072 1.112 1.96 -1.096 0.397 0.699 -1.025 0.371 0.654 28 C 13 -0.6461 0.7449 0.1665 0.7167 0.6671 -0.2033 0.2625 0.012 0.9649 -0.0855 -0.0657 0.1512 6.189 4.751 -10.94 2.208 1.695 -3.904 2.064 1.585 -3.649 29 O 17 0.7373 -0.6679 0.1019 0.1636 0.3228 0.9322 0.6555 0.6706 -0.3472 -0.0033 -0.0011 0.0044 -0.438 -0.154 0.592 -0.156 -0.055 0.211 -0.146 -0.051 0.197 30 C 13 0.5874 -0.0495 0.8078 -0.4216 0.8333 0.3576 0.6908 0.5506 -0.4686 -0.0029 -0.002 0.0049 -1.569 -1.042 2.61 -0.56 -0.372 0.931 -0.523 -0.347 0.871 31 H 1 0.4936 -0.1808 0.8507 0.6469 -0.5775 -0.4981 0.5813 0.7961 -0.1681 -0.002 -0.0018 0.0038 -1.066 -0.982 2.048 -0.38 -0.35 0.731 -0.356 -0.327 0.683 32 H 1 -0.0834 -0.023 0.9963 -0.5538 0.8322 -0.0271 0.8284 0.554 0.0821 -0.003 -0.0019 0.0049 -1.618 -0.995 2.613 -0.577 -0.355 0.932 -0.54 -0.332 0.872 33 H 1 0.5431 0.835 -0.0879 0.8285 -0.55 -0.1054 0.1364 0.0155 0.9905 -0.3614 -0.355 0.7164 26.15 25.689 -51.839 9.331 9.167 -18.498 8.723 8.569 -17.292 34 O 17 -0.0007 -0.0005 0.0003 2.2249 2.8320 3.2357 15.8774 31.4414 51.7634 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 15.8669 31.4364 51.7630 54.0349 54.7731 56.9309 57.5583 60.2411 63.0185 65.0216 65.9474 69.2020 70.5890 71.1551 71.9579 72.4594 73.2046 74.6436 75.3693 82.3084 82.9596 87.6783 97.6566 118.4131 141.0707 141.4574 141.5868 141.7908 142.7171 144.9219 146.8634 149.3689 149.5073 155.4590 220.4640 235.2592 318.3061 340.9078 365.3604 370.3764 370.7608 377.6019 390.3199 487.3164 544.8889 555.5958 559.9854 560.7649 562.5447 575.5438 635.8758 647.1809 648.2632 650.9998 652.5130 654.1929 696.8690 706.6440 720.3846 721.1144 724.6950 756.4690 762.7298 773.8189 775.3025 792.9465 828.4559 830.3187 832.2380 859.6883 862.3999 897.3354 899.0321 900.4131 903.5180 910.6288 923.0255 935.3542 939.7120 1050.4538 1091.5980 1119.6276 1177.3889 1200.4382 1211.2453 1252.5413 1289.2591 1409.0004 1459.9308 1470.9168 1480.8099 1499.5321 1672.0245 2976.9136 3023.9861 3082.8814 3111.1760 3125.8688 3215.5356 5.6501 5.2716 21.1062 114.7402 85.2268 71.1610 65.7664 37.8473 87.4045 56.1237 73.2142 23.8901 100.6975 94.2422 84.8543 98.2408 45.3979 116.6438 29.7461 57.7761 53.8159 44.1681 5.5701 2.1536 19.3503 106.1618 107.3712 80.8625 99.8381 2.7578 21.4626 80.7223 116.0502 2.8284 3.4602 3.2676 4.8600 5.0032 11.1686 11.3039 11.3158 6.5414 11.3618 5.1907 5.1418 10.9731 6.3689 10.7377 10.8966 7.8122 5.5924 6.7856 2.2746 8.2362 11.0029 7.0013 8.2133 7.9224 10.9831 10.9256 9.2763 9.0292 6.9846 10.9564 10.9093 3.4365 9.4888 10.6167 4.0092 8.8332 3.5446 10.5056 10.5524 11.0128 6.7647 10.9412 10.9369 9.9507 8.9368 6.4109 3.8219 2.7938 1.2851 1.5065 1.4674 1.2728 2.4876 1.6861 1.2141 1.2574 1.0530 1.0559 9.5849 1.0690 1.0328 1.1022 1.0875 1.1032 1.0874 0.0008 0.0031 0.0333 0.1974 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9.406331 21.658876 0.153212e+09 8.185294 18.847335 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2889 1.4744 -0.3648 1.9920 -493.2542 -473.0343 -467.8083 13.5859 -5.1458 2.6911 -15.2219 4.9980 10.2239 13.5859 -5.1458 2.6911 -315.0882 12.5111 -86.0769 -69.5738 101.0309 -87.3244 -53.7779 4.3463 -37.6909 23.1884 -16540.3534 -11609.0806 -11173.2921 682.9548 -723.8923 72.3187 35.4430 -316.1262 25.3503 -4646.2828 -4538.2133 -3812.6769 173.6098 -144.7425 37.9019 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