Gaussian 16 GINC-POLARIS10 MY119NOKO Title ES64L-G16RevC.02 3-Nov-2022 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 180 180 1085 (5D, 7F) def2TZVPP 87 87 C1[X(C4H5B11I11)] C1[X(C4H5B11I11)] RB3LYP def2TZVPP FOpt # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj scf=(maxconventionalcycles=150,xqc) 1562.9129699999999 -1 1 AuxInfo=1/0/N:29,24,27,22,4,5,8,10,9,11,1,6,7,3,2,14,15,18,20,21,12,16,17,13,23,19,28/E:(5,6)(7,8)(11,12)(13,14)(16,17)(18,19)(21,22)(23,24)/CRV:1.3,3.3,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,26.2,27.2/rA:31nB6B6B6B6B6B6B6B6B6B6B6IIIIIIII2IIC6ICHHC3H2C3HH/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s2;s22;s24;s24;s24;s19s27;s27;s29;s29;/rC:-.9245,-1.2046,.8281;.0001,-.0002,1.678;1.4562,.4309,.8282;-1.4597,-.432,-.6814;-.8619,1.2547,-.6814;.0401,1.5179,.8283;.8599,-1.2516,.8278;-.0402,-1.5216,-.6817;1.4348,-.5083,-.6817;.927,1.2076,-.6813;-1.4313,.5071,.8283;-2.1076,-2.7463,1.7938;3.3195,.9824,1.7938;-3.2309,-.9562,-1.7963;-1.9079,2.777,-1.7966;.0913,3.4605,1.7942;1.9605,-2.8535,1.7933;-.089,-3.3677,-1.7971;3.1755,-1.1251,-1.797;2.0516,2.6727,-1.7965;-3.263,1.1561,1.7942;0,.0002,-1.4619;.0003,-.0005,3.888;-.0001,.0004,-3.0019;.3293,.954,-3.3584;-.9906,-.191,-3.3585;.9513,-1.0963,-3.5154;1.4862,-1.7072,-2.8186;1.1134,-1.2902,-4.8468;.5813,-.6824,-5.5484;1.7759,-2.0538,-5.1976; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/users/my119noko/258407/Gau-3418175.inp" -scrdir="/work/users/my119noko/258407/" Mem=198GB CPU=0-63 Chk=/home/sc.uni-leipzig.de/my119noko/g16/chk/CB11I11_C3H5.chk # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj s 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,8=3,13=1,38=5,85=150/2,8 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 Title 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 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 22 24 24 24 27 27 29 29 2 4 7 8 11 12 3 6 7 11 23 6 7 9 10 13 5 8 11 14 22 6 10 11 15 22 10 11 16 8 9 17 9 18 22 10 19 22 20 22 21 24 25 26 27 28 29 30 31 1.7401 1.7782 1.7851 1.7782 1.7851 2.17 1.7401 1.7402 1.7402 1.7402 2.21 1.7852 1.7851 1.7783 1.7781 2.1699 1.7895 1.7895 1.7781 2.1575 1.7107 1.7782 1.7895 1.7782 2.1576 1.7105 1.7781 1.7851 2.1701 1.7782 1.7781 2.1701 1.7896 2.1574 1.7106 1.7895 2.1574 1.7106 2.1575 1.7107 2.1702 1.54 1.07 1.07 1.54 1.07 1.3552 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 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 2 2 2 4 4 7 7 8 8 11 1 1 1 3 3 6 6 7 7 11 2 2 2 6 6 6 7 7 9 10 1 1 1 5 5 8 8 11 11 14 4 4 4 6 6 10 10 11 11 15 2 2 2 3 3 3 5 10 10 11 1 1 1 2 2 2 3 3 8 9 1 1 1 4 4 4 7 7 9 18 3 3 3 7 7 7 8 8 10 19 3 3 3 5 5 6 6 6 9 20 1 1 1 2 2 2 4 4 5 6 4 4 4 5 5 5 8 8 9 10 22 22 22 25 25 26 24 24 28 27 27 30 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 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 27 27 27 29 29 29 4 8 12 7 12 11 12 11 12 12 3 6 23 11 23 7 23 11 23 23 9 10 13 7 9 13 10 13 13 13 5 14 22 8 14 11 14 14 22 22 6 10 15 15 22 11 15 15 22 22 5 10 16 5 11 16 16 11 16 16 3 9 17 8 9 17 8 17 17 17 9 18 22 7 9 18 18 22 18 22 8 19 22 10 19 22 10 19 19 22 5 20 22 9 20 9 20 22 20 22 5 6 21 4 5 21 6 21 21 21 9 10 24 8 9 24 10 24 24 24 25 26 27 26 27 27 28 29 29 30 31 31 105.8915 105.8927 124.3401 108.1899 121.4893 108.0014 121.7615 108.1904 121.4882 121.7621 112.1846 112.1821 119.2323 112.184 119.2311 112.1786 119.2347 112.178 119.2376 119.2348 105.8872 105.8879 124.3451 107.9972 108.1885 121.7631 108.1874 121.7665 121.49 121.4872 107.9975 125.4659 103.9014 107.9941 120.2136 108.0022 120.2104 125.4634 103.9018 121.7404 107.9974 108.009 120.2053 125.4692 103.9091 107.9969 120.2111 125.4663 103.9081 121.7295 105.8884 105.8872 124.3431 108.1893 108.0007 121.7593 121.4928 108.1961 121.487 121.7617 108.002 108.2005 121.759 105.8918 105.8942 124.3354 108.2021 121.7529 121.4917 121.488 107.9936 125.4676 103.9049 107.996 108.0025 120.2114 125.4675 103.8983 120.2115 121.7378 107.9986 125.4687 103.905 107.9946 125.4661 103.9023 108.0006 120.2074 120.2147 121.735 108.0018 125.4691 103.905 107.9938 120.2115 108.0026 125.4737 103.9023 120.2046 121.7283 108.1893 107.9988 121.762 105.8891 105.8863 124.3412 108.1963 121.4892 121.4939 121.7587 115.6284 115.6265 117.144 115.6293 115.6305 117.1404 115.63 117.1408 117.1402 117.1428 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 119.8865 120.2269 119.8865 120.2269 119.8865 119.8865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 4 4 4 11 11 11 12 12 12 2 2 2 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 1 1 1 11 11 11 23 23 23 1 1 1 7 7 7 23 23 23 6 6 6 11 11 11 23 23 23 3 3 3 7 7 7 23 23 23 7 7 7 9 9 9 13 13 13 6 6 6 10 10 10 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 7 7 7 13 13 13 1 1 1 8 8 8 14 14 14 5 5 5 11 11 11 14 14 14 8 8 8 14 14 14 22 22 22 1 1 1 11 11 11 14 14 14 4 4 4 15 15 15 22 22 22 4 4 4 11 11 11 15 15 15 10 10 10 15 15 15 22 22 22 6 6 6 11 11 11 15 15 15 2 2 2 11 11 11 16 16 16 3 3 3 10 10 10 16 16 16 2 2 2 3 3 3 17 17 17 1 1 1 2 2 2 17 17 17 1 1 1 4 4 4 18 18 18 1 1 1 7 7 7 18 18 18 7 7 7 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 20 20 20 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 22 22 25 25 26 26 24 24 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 27 27 27 27 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 29 29 29 29 3 6 23 3 6 23 3 6 23 5 14 22 5 14 22 5 14 22 3 9 17 3 9 17 3 9 17 9 18 22 9 18 22 9 18 22 5 6 21 5 6 21 5 6 21 9 10 13 9 10 13 9 10 13 5 10 16 5 10 16 5 10 16 8 9 17 8 9 17 8 9 17 4 5 21 4 5 21 4 5 21 5 11 16 5 11 16 5 11 16 1 8 17 1 8 17 1 8 17 8 19 22 8 19 22 8 19 22 5 20 22 5 20 22 5 20 22 6 10 15 6 10 15 6 10 15 7 9 18 7 9 18 7 9 18 2 6 21 2 6 21 2 6 21 9 10 24 9 10 24 9 10 24 2 3 16 2 3 16 2 3 16 3 9 20 3 9 20 3 9 20 1 2 21 1 2 21 1 2 21 8 9 24 8 9 24 8 9 24 9 20 22 9 20 22 9 20 22 1 4 21 1 4 21 1 4 21 4 18 22 4 18 22 4 18 22 10 19 22 10 19 22 10 19 22 3 10 19 3 10 19 3 10 19 5 10 24 5 10 24 5 10 24 5 6 20 5 6 20 5 6 20 4 5 24 4 5 24 4 5 24 4 8 24 4 8 24 4 8 24 25 26 27 25 26 27 25 26 27 25 26 27 25 26 27 28 29 28 29 28 29 30 31 30 31 -65.1853 2.0909 148.4542 -2.0967 65.1795 -148.4572 146.359 -146.3648 -0.0015 -1.2182 -152.9919 59.6858 -63.3297 144.8967 -2.4256 148.346 -3.4276 -150.7499 63.3479 0.0041 -148.2279 0.0145 -63.3294 148.4387 -148.4315 148.2247 -0.0072 1.2314 152.9955 -59.6787 63.3421 -144.8938 2.432 -148.3333 3.4309 150.7567 63.3256 -0.0093 -148.4448 -0.0083 -63.3432 148.2212 -148.2287 148.4364 0.0009 2.0949 65.1839 -146.363 -65.1793 -2.0903 146.3628 148.4558 -148.4551 -0.002 -2.0989 -65.188 146.3635 65.1714 2.0823 -146.3661 -148.4613 148.4495 0.0011 -65.1831 -2.0865 146.3635 2.0853 65.182 -146.368 148.4507 -148.4526 -0.0026 65.1858 2.0964 -146.3612 -2.0843 -65.1737 146.3687 -148.4507 148.4599 0.0023 -63.3286 0.0084 148.4485 -0.0006 63.3364 -148.2235 148.2215 -148.4415 -0.0014 -0.0141 63.3271 -148.4407 -63.3454 -0.0042 148.228 148.4345 -148.2243 0.0079 -1.2269 -152.9941 59.6837 -63.3328 144.9 -2.4222 148.3411 -3.4261 -150.7483 1.2198 153.0042 -59.6863 63.3288 -144.8867 2.4227 -148.3448 3.4397 150.7492 -0.0131 63.1957 -153.5325 -63.2242 -0.0154 143.2564 153.515 -143.2761 -0.0044 63.2135 0.0098 -143.2617 0.0016 -63.2022 153.5264 -153.5243 143.2719 0.0004 1.2215 63.3301 -148.3406 152.9927 -144.8986 3.4306 -59.688 2.4206 150.7498 4.3247 -66.5936 148.8645 66.6006 -4.3177 -148.8595 -144.5394 144.5424 0.0005 1.239 63.3441 -148.3316 152.9994 -144.8956 3.4288 -59.6817 2.4234 150.7477 -63.1977 0.0151 143.2624 0.01 63.2227 -153.5299 153.5331 -143.2541 -0.0068 -63.3392 -1.2356 148.3292 144.8935 -153.0029 -3.4381 -2.4192 59.6844 -150.7508 66.601 -4.3243 -148.862 4.3266 -66.5988 148.8635 -144.5326 144.542 0.0043 -1.2173 -152.9963 59.6917 -63.3267 144.8943 -2.4177 148.342 -3.437 -150.749 0.0006 -63.3359 148.4374 63.3347 -0.0019 -148.2285 -148.4386 148.2249 -0.0018 -1.2241 -152.9928 59.6929 -63.3332 144.8981 -2.4162 148.3352 -3.4335 -150.7479 63.3354 -144.8939 2.4195 1.2278 152.9985 -59.6881 -148.3296 3.4411 150.7546 -0.0028 -63.2085 153.5222 63.2053 -0.0005 -143.2697 -153.5233 143.2709 0.0017 -4.3315 66.5893 -148.8683 -66.6042 4.3165 148.859 144.5376 -144.5417 0.0008 -63.2177 -0.0066 153.5319 -0.009 63.2021 -143.2594 143.2571 -153.5318 0.0067 -66.5972 4.3238 148.8616 -4.3222 66.5989 -148.8634 144.5356 -144.5433 -0.0056 66.5965 -4.3195 -148.8612 4.3166 -66.5994 148.8589 -144.5456 144.5384 -0.0034 125.549 5.549 -114.451 53.5482 -66.4518 173.5482 -162.4544 77.5457 -42.4543 -90.4507 149.5494 29.5494 -18.4518 -138.4517 101.5483 -0.23 179.77 119.77 -60.2301 -120.23 59.77 0.0 180.0 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1264 A 1085 A 2049 1264 7118.9071572521 31 1.00e+00 60 F Berny optimization. local minimum Step number 18 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00649 0.01596 0.02305 0.02654 0.02775 0.02930 0.03068 0.03215 0.03281 0.03314 0.03370 0.03483 0.03678 0.03921 0.03949 0.04012 0.04087 0.04326 0.04351 0.04494 0.04504 0.04559 0.04567 0.04596 0.04619 0.04688 0.04755 0.04851 0.04905 0.04930 0.04986 0.05171 0.05281 0.05569 0.05613 0.05853 0.06207 0.06233 0.06417 0.06976 0.09260 0.10068 0.10270 0.10463 0.10814 0.10903 0.11155 0.11333 0.11425 0.11843 0.11851 0.11856 0.11869 0.11895 0.11941 0.12199 0.12206 0.12300 0.12472 0.12592 0.12817 0.12886 0.13940 0.14497 0.14581 0.14751 0.14979 0.15033 0.15260 0.15321 0.15446 0.15663 0.15867 0.15965 0.16113 0.16255 0.21718 0.27504 0.30040 0.36039 0.37051 0.37238 0.37267 0.37879 0.41255 0.55824 -5.35351432e-08 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 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 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 3.37324 3.34264 3.36460 3.37434 3.37409 4.08495 3.36990 3.37466 3.37222 3.36521 4.08380 3.36464 3.37870 3.36112 3.36180 4.08557 3.35681 3.36272 3.34807 4.08354 3.30577 3.34646 3.36773 3.35094 4.08410 3.29810 3.36981 3.37436 4.08402 3.36622 3.35986 4.08541 3.36667 4.08316 3.25365 3.36182 4.08409 3.29088 4.07717 3.26151 4.08553 2.90046 2.05421 2.06179 2.82463 2.04117 2.50449 2.04578 2.04410 1.87973 1.88055 2.14485 1.88678 2.11027 1.88481 2.12925 1.88085 2.11369 2.13065 1.88512 1.88522 2.12427 1.88614 2.12487 1.88390 2.12503 1.88533 2.12564 2.12149 1.88674 1.88515 2.13501 1.88534 1.89159 2.12104 1.87761 2.13517 2.11403 2.11552 1.89101 2.15008 1.84808 1.87928 2.11275 1.89630 2.11130 2.14998 1.85335 2.12934 1.89017 1.88331 2.11030 2.15113 1.84904 1.89391 2.11325 2.14890 1.85526 2.12805 1.87862 1.87995 2.14602 1.88636 1.88455 2.12976 2.11047 1.88345 2.11224 2.13012 1.88504 1.89359 2.11993 1.88427 1.88630 2.13502 1.87839 2.13497 2.11610 2.11410 1.88679 2.15062 1.85604 1.87793 1.89764 2.10643 2.16005 1.85309 2.11327 2.12220 1.88537 2.10247 1.84213 1.88529 2.10557 1.84092 1.86975 2.14025 2.13451 2.19847 1.87884 2.16643 1.85349 1.89449 2.10818 1.88917 2.16278 1.85419 2.10418 2.11094 1.88051 1.88499 2.13140 1.88080 1.88066 2.14321 1.88229 2.11192 2.11301 2.13113 1.95493 1.95066 2.02302 1.95111 1.95509 1.99888 1.96133 2.12572 2.17346 2.08688 1.86606 1.84704 2.09538 1.85620 1.89969 1.88606 2.04267 2.14146 2.09590 2.12154 2.11588 2.04533 -1.11156 -0.00713 2.58250 -0.00482 1.09962 -2.59394 2.58761 -2.59114 -0.00151 0.00601 -2.61257 1.09400 -1.10165 2.56296 -0.01366 2.60325 -0.01533 -2.59195 1.10158 -0.00429 -2.57934 -0.00207 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2.12165 2.11582 2.04528 -1.11154 -0.00712 2.58250 -0.00474 1.09968 -2.59389 2.58765 -2.59112 -0.00151 0.00599 -2.61255 1.09396 -1.10170 2.56295 -0.01373 2.60320 -0.01534 -2.59202 1.10162 -0.00421 -2.57930 -0.00205 -1.10789 2.60021 -2.61066 2.56669 -0.00840 0.01542 2.62837 -1.07814 1.11783 -2.55241 0.02427 -2.58872 0.02423 2.60091 1.10632 0.00598 -2.60765 0.00120 -1.09914 2.57042 -2.56877 2.61408 0.00045 -0.00776 1.09993 -2.59542 -1.11693 -0.00924 2.57859 2.58115 -2.59434 -0.00651 0.00554 -1.10290 2.58998 1.10954 0.00109 -2.58920 -2.58377 2.59097 0.00067 -1.09912 0.00956 2.59658 0.00947 1.11814 -2.57802 2.59441 -2.58010 0.00692 1.11079 0.00261 -2.58588 0.00055 -1.10764 2.58706 -2.58599 2.58902 0.00053 -1.09748 0.00637 2.61428 0.00736 1.11121 -2.56407 2.58073 -2.59860 0.00930 -0.00268 1.10642 -2.59931 -1.11082 -0.00173 2.57573 2.59703 -2.57706 0.00040 0.01731 -2.56780 1.08775 -1.09424 2.60383 -0.02380 2.61288 0.02777 -2.59986 0.01226 2.62737 -1.08070 1.11723 -2.55084 0.02427 -2.58296 0.03216 2.60727 -0.00258 1.10992 -2.63092 -1.11770 -0.00521 2.53714 2.62933 -2.54136 0.00099 1.12385 0.01823 -2.54080 0.01623 -1.08939 2.63477 -2.62262 2.55495 -0.00408 -0.01040 1.09720 -2.60884 2.61489 -2.56069 0.01645 -1.08301 0.02459 2.60173 0.02781 -1.14395 2.66621 1.13251 -0.03925 -2.51227 -2.55724 2.55418 0.08116 -0.00185 1.10439 -2.59987 2.61181 -2.56513 0.01379 -1.09411 0.01213 2.59105 -1.11715 -0.00974 2.52990 -0.01071 1.09670 -2.64684 2.62486 -2.55092 -0.01127 -1.10174 0.00501 2.60498 2.55851 -2.61792 -0.01796 -0.02585 1.08091 -2.60231 1.14706 -0.02836 -2.62788 0.04299 -1.13243 2.55123 -2.54960 2.55816 -0.04137 -0.01134 -2.63082 1.08184 -1.11382 2.54988 -0.02064 2.59175 -0.02773 -2.59826 -0.00764 -1.10749 2.60609 1.09719 -0.00267 -2.57227 -2.61540 2.56794 -0.00166 -0.01577 -2.61431 1.08210 -1.11943 2.56523 -0.02156 2.57894 -0.01959 -2.60638 1.09431 -2.61013 0.02044 -0.01657 2.56217 -1.09044 -2.61153 -0.03279 2.59778 -0.02026 -1.12455 2.55020 1.08022 -0.02408 -2.63251 -2.64670 2.53219 -0.07624 -0.04215 1.13226 -2.49772 -1.13570 0.03871 2.69191 2.54586 -2.56292 0.09028 -1.08441 0.01728 2.65751 0.02078 1.12247 -2.52048 2.63135 -2.55014 0.09009 -1.12795 0.03269 2.56813 -0.03021 1.13043 -2.61732 2.56467 -2.55788 -0.02244 1.13243 -0.03981 -2.70504 0.03751 -1.13472 2.48323 -2.55368 2.55726 -0.10797 1.70837 -0.26529 -2.40226 0.51538 -1.45829 2.68793 2.95393 0.98026 -1.15671 -2.00683 2.30268 0.16572 -0.70991 -2.68357 1.46264 1.01691 -2.20997 -3.10980 -0.05350 -1.10097 1.95532 0.10197 -3.07216 -3.12743 -0.01837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.000496 0.000055 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.438731e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 22 24 24 24 27 27 29 29 2 4 7 8 11 12 3 6 7 11 23 6 7 9 10 13 5 8 11 14 22 6 10 11 15 22 10 11 16 8 9 17 9 18 22 10 19 22 20 22 21 24 25 26 27 28 29 30 31 1.785 1.7688 1.7805 1.7856 1.7855 2.1617 1.7833 1.7858 1.7845 1.7808 2.1611 1.7805 1.7879 1.7786 1.779 2.162 1.7763 1.7795 1.7717 2.1609 1.7493 1.7709 1.7821 1.7732 2.1612 1.7453 1.7832 1.7856 2.1612 1.7813 1.778 2.1619 1.7816 2.1607 1.7218 1.779 2.1612 1.7415 2.1575 1.7259 2.162 1.5349 1.087 1.0911 1.4947 1.0801 1.3253 1.0826 1.0817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 7 7 8 8 11 1 1 1 3 3 6 6 7 7 11 2 2 2 6 6 6 7 7 9 10 1 1 1 5 5 8 8 11 11 14 4 4 4 6 6 10 10 11 11 15 2 2 2 3 3 3 5 10 10 11 1 1 1 2 2 2 3 3 8 9 1 1 1 4 4 4 7 7 9 18 3 3 3 7 7 7 8 8 10 19 3 3 3 5 5 6 6 6 9 20 1 1 1 2 2 2 4 4 5 6 4 4 4 5 5 5 8 8 9 10 22 22 22 25 25 26 24 24 28 27 27 30 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 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 27 27 27 29 29 29 4 8 12 7 12 11 12 11 12 12 3 6 23 11 23 7 23 11 23 23 9 10 13 7 9 13 10 13 13 13 5 14 22 8 14 11 14 14 22 22 6 10 15 15 22 11 15 15 22 22 5 10 16 5 11 16 16 11 16 16 3 9 17 8 9 17 8 17 17 17 9 18 22 7 9 18 18 22 18 22 8 19 22 10 19 22 10 19 19 22 5 20 22 9 20 9 20 22 20 22 5 6 21 4 5 21 6 21 21 21 9 10 24 8 9 24 10 24 24 24 25 26 27 26 27 27 28 29 29 30 31 31 107.7006 107.7475 122.8908 108.1047 120.9096 107.9919 121.9969 107.7645 121.1058 122.0775 108.0092 108.015 121.7116 108.0681 121.7461 107.9396 121.7555 108.0215 121.7902 121.5524 108.1021 108.0109 122.3272 108.0221 108.3799 121.5264 107.5794 122.336 121.1252 121.2103 108.3471 123.1908 105.8871 107.6748 121.0516 108.6499 120.9684 123.1846 106.1893 122.0025 108.2986 107.9058 120.9114 123.2508 105.9424 108.5131 121.0801 123.1226 106.2985 121.9282 107.6371 107.713 122.9582 108.0807 107.977 122.0263 120.9213 107.9136 121.0226 122.047 108.0051 108.4946 121.4632 107.9606 108.0772 122.3277 107.6236 122.325 121.2436 121.129 108.1049 123.2216 106.3431 107.5972 108.7269 120.6897 123.7616 106.1744 121.0814 121.5931 108.0236 120.4624 105.5465 108.019 120.6401 105.4767 107.1285 122.6272 122.2986 125.963 107.6495 124.1275 106.1972 108.546 120.7899 108.2415 123.9181 106.2373 120.5608 120.9477 107.7454 108.0021 122.1205 107.762 107.7537 122.7969 107.8475 121.004 121.0667 122.1047 112.0091 111.7646 115.9106 111.7902 112.0186 114.5276 112.3758 121.7949 124.5301 119.5697 106.9174 105.8277 120.0565 106.3523 108.844 108.0631 117.0365 122.6968 120.0863 121.5556 121.231 117.1886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 4 4 4 11 11 11 12 12 12 2 2 2 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 1 1 1 11 11 11 23 23 23 1 1 1 7 7 7 23 23 23 6 6 6 11 11 11 23 23 23 3 3 3 7 7 7 23 23 23 7 7 7 9 9 9 13 13 13 6 6 6 10 10 10 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 7 7 7 13 13 13 1 1 1 8 8 8 14 14 14 5 5 5 11 11 11 14 14 14 8 8 8 14 14 14 22 22 22 1 1 1 11 11 11 14 14 14 4 4 4 15 15 15 22 22 22 4 4 4 11 11 11 15 15 15 10 10 10 15 15 15 22 22 22 6 6 6 11 11 11 15 15 15 2 2 2 11 11 11 16 16 16 3 3 3 10 10 10 16 16 16 2 2 2 3 3 3 17 17 17 1 1 1 2 2 2 17 17 17 1 1 1 4 4 4 18 18 18 1 1 1 7 7 7 18 18 18 7 7 7 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 20 20 20 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 22 22 25 25 26 26 24 24 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 27 27 27 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 29 29 29 3 6 23 3 6 23 3 6 23 5 14 22 5 14 22 5 14 22 3 9 17 3 9 17 3 9 17 9 18 22 9 18 22 9 18 22 5 6 21 5 6 21 5 6 21 9 10 13 9 10 13 9 10 13 5 10 16 5 10 16 5 10 16 8 9 17 8 9 17 8 9 17 4 5 21 4 5 21 4 5 21 5 11 16 5 11 16 5 11 16 1 8 17 1 8 17 1 8 17 8 19 22 8 19 22 8 19 22 5 20 22 5 20 22 5 20 22 6 10 15 6 10 15 6 10 15 7 9 18 7 9 18 7 9 18 2 6 21 2 6 21 2 6 21 9 10 24 9 10 24 9 10 24 2 3 16 2 3 16 2 3 16 3 9 20 3 9 20 3 9 20 1 2 21 1 2 21 1 2 21 8 9 24 8 9 24 8 9 24 9 20 22 9 20 22 9 20 22 1 4 21 1 4 21 1 4 21 4 18 22 4 18 22 4 18 22 10 19 22 10 19 22 10 19 22 3 10 19 3 10 19 3 10 19 5 10 24 5 10 24 5 10 24 5 6 20 5 6 20 5 6 20 4 5 24 4 5 24 4 5 24 4 8 24 4 8 24 4 8 24 25 26 27 25 26 27 25 26 27 25 26 27 25 26 27 28 29 28 29 28 29 30 31 30 -63.6876 -0.4084 147.9664 -0.2759 63.0034 -148.6219 148.2592 -148.4615 -0.0868 0.3442 -149.6893 62.6813 -63.1197 146.8468 -0.7826 149.1551 -0.8783 -148.5077 63.116 -0.2456 -147.7851 -0.1189 -63.4804 148.98 -149.5824 147.0561 -0.4835 0.8915 150.5905 -61.7749 64.0521 -146.2489 1.3858 -148.3173 1.3817 149.0164 63.386 0.3437 -149.4059 0.0687 -62.9736 147.2768 -147.1802 149.7774 0.0278 -0.445 63.0202 -148.7052 -63.9976 -0.5324 147.7422 147.8878 -148.6469 -0.3723 0.3168 -63.1897 148.394 63.5721 0.0656 -148.3507 -148.0412 148.4523 0.036 -62.972 0.5468 148.7722 0.548 64.0667 -147.7078 148.6546 -147.8267 0.3988 63.6433 0.1505 -148.1597 0.0298 -63.463 148.2268 -148.1679 148.3392 0.029 -62.8811 0.364 149.7877 0.422 63.6671 -146.9092 147.8632 -148.8917 0.532 -0.1518 63.3956 -148.9277 -63.6443 -0.0969 147.5798 148.802 -147.6506 0.0261 0.997 -147.1242 62.3232 -62.6905 149.1882 -1.3644 149.7128 1.5916 -148.961 0.7064 150.54 -61.9181 64.0144 -146.152 1.3899 -147.9923 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1562.9129699999999 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B B B B B B B B B B B I I I I I I I I I I C I C H H C H C H H -0.112755 -0.064790 -0.106705 -0.035890 -0.076072 -0.089551 -0.111030 -0.077266 -0.042058 -0.120805 -0.108858 -0.072743 -0.072679 -0.040907 -0.039929 -0.073357 -0.072836 -0.040673 -0.027413 -0.035954 -0.073782 0.637460 -0.075321 -0.185376 0.090736 0.129624 -0.206160 0.127950 -0.195111 0.082954 0.089295 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5828 -0.0709 -3.0253 3.0818 -417.9033 -417.9973 -410.9457 -0.1537 2.0783 0.6283 -2.2879 -2.3819 4.6698 -0.1537 2.0783 0.6283 29.1560 4.0250 98.7046 9.5755 2.9704 27.7420 3.9072 -2.9488 29.3026 0.1662 -10988.1419 -10684.8687 -10383.2818 -11.7034 -134.6332 -7.1445 -14.2016 -137.5629 6.9019 -3612.8450 -3511.3115 -3470.5149 -11.8535 -44.1274 1.0310 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -3705.5829398 3.327E-9 1.617E-5 -2.1505625,-1.7124654,3.8630279,-0.219352,-0.4146716,0.4473557 C01 [X(C4H5B11I11)] -0.0134927 -0.1478093 -1.2033388 0.000012705 0.000036661 0.000000259 -0.000004293 0.000013739 0.000018607 -0.000001462 -0.000007998 0.000012276 -0.000012454 0.000003284 -0.000013628 -0.000027948 -0.000001187 -0.000011100 -0.000011590 -0.000028385 0.000008098 0.000016816 0.000003052 0.000002176 -0.000002365 -0.000096426 -0.000008252 -0.000035608 0.000016744 -0.000005681 0.000027012 0.000034874 -0.000039510 0.000025419 -0.000004076 0.000010173 -0.000001013 -0.000000013 0.000000512 -0.000000457 0.000000841 0.000001131 0.000001516 0.000004685 -0.000004708 0.000003829 0.000001586 -0.000003230 0.000004420 0.000002976 -0.000002512 0.000000372 -0.000000849 -0.000003436 -0.000010005 0.000002051 0.000006447 0.000000989 -0.000000431 -0.000001722 -0.000001371 0.000003200 0.000005877 -0.000001702 0.000001754 -0.000002328 0.000014835 0.000024421 0.000042368 -0.000000087 -0.000001175 -0.000001318 0.000013798 -0.000019695 0.000002122 -0.000002651 0.000003003 -0.000002637 0.000003609 0.000001029 -0.000001655 -0.000017120 0.000013700 -0.000002172 0.000005260 0.000001113 -0.000004984 -0.000004520 -0.000002632 0.000005735 0.000004975 -0.000002643 -0.000006202 -0.000000909 -0.000003202 -0.000000707 1562.9129699999999 AuxInfo=1/0/N:29,27,24,22,4,5,8,10,9,11,1,6,7,3,2,14,15,18,20,19,21,12,16,17,13,23/E:(5,6,7,8,9)(10,11,12,13,14)(16,17,18,19,20)(21,22,23,24,25)/CRV:1.3,2.3,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6/rA:31nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6ICHHC3HC3HH/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s2;s22;s24;s24;s24;s27;s27;s29;s29;/rC:-.9391,-1.1655,.9996;.0333,.1132,1.7779;1.4766,.3986,.7701;-1.4826,-.5496,-.5669;-.8472,1.0966,-.7715;.0918,1.5134,.671;.8386,-1.2595,.9707;-.0936,-1.6596,-.4935;1.4068,-.7075,-.621;.9316,.9959,-.8146;-1.4037,.5492,.8207;-2.1424,-2.5701,2.1186;3.3694,1.019,1.6107;-3.3389,-1.1512,-1.4952;-1.911,2.558,-1.9561;.2132,3.5565,1.365;1.9061,-2.7835,2.0716;-.2266,-3.6489,-1.3262;3.2231,-1.5044,-1.4794;2.0826,2.32,-2.0703;-3.2038,1.3512,1.7098;-.0301,-.2633,-1.4989;.079,.3578,3.9245;-.1821,-.3569,-3.0234;-.2981,.6589,-3.3926;-1.1357,-.8577,-3.1972;.8612,-1.0507,-3.8385;1.0617,-2.0853,-3.6016;1.4584,-.4784,-4.874;1.2849,.5603,-5.1252;2.164,-1.0237,-5.4863; Gaussian 16 GINC-POLARIS10 MY119NOKO Title ES64L-G16RevC.02 87 C1[X(C4H5B11I11)] RB3LYP def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1562.9129699999999 AuxInfo=1/0/N:29,27,24,22,4,5,8,10,9,11,1,6,7,3,2,14,15,18,20,19,21,12,16,17,13,23/E:(5,6,7,8,9)(10,11,12,13,14)(16,17,18,19,20)(21,22,23,24,25)/CRV:1.3,2.3,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6/rA:31nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6ICHHC3HC3HH/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s2;s22;s24;s24;s24;s27;s27;s29;s29;/rC:-.9391,-1.1655,.9997;.0333,.1132,1.7779;1.4766,.3986,.7701;-1.4826,-.5496,-.5669;-.8472,1.0966,-.7715;.0918,1.5134,.671;.8386,-1.2595,.9707;-.0936,-1.6596,-.4935;1.4068,-.7075,-.621;.9316,.9959,-.8146;-1.4037,.5492,.8207;-2.1424,-2.5701,2.1186;3.3694,1.019,1.6107;-3.3389,-1.1512,-1.4952;-1.911,2.558,-1.9561;.2132,3.5565,1.365;1.9061,-2.7835,2.0716;-.2266,-3.6489,-1.3262;3.2231,-1.5044,-1.4794;2.0826,2.32,-2.0703;-3.2038,1.3512,1.7098;-.0301,-.2633,-1.4989;.079,.3578,3.9245;-.1821,-.3569,-3.0234;-.2981,.6589,-3.3926;-1.1357,-.8577,-3.1972;.8612,-1.0507,-3.8385;1.0617,-2.0853,-3.6016;1.4584,-.4784,-4.874;1.2849,.5603,-5.1252;2.164,-1.0237,-5.4863; Title Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 22 24 24 24 27 27 29 29 2 4 7 8 11 12 3 6 7 11 23 6 7 9 10 13 5 8 11 14 22 6 10 11 15 22 10 11 16 8 9 17 9 18 22 10 19 22 20 22 21 24 25 26 27 28 29 30 31 1.785 1.7688 1.7805 1.7856 1.7855 2.1617 1.7833 1.7858 1.7845 1.7808 2.1611 1.7805 1.7879 1.7786 1.779 2.162 1.7763 1.7795 1.7717 2.1609 1.7493 1.7709 1.7821 1.7732 2.1612 1.7453 1.7832 1.7856 2.1612 1.7813 1.778 2.1619 1.7816 2.1607 1.7218 1.779 2.1612 1.7415 2.1575 1.7259 2.162 1.5349 1.087 1.0911 1.4947 1.0801 1.3253 1.0826 1.0817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 7 7 8 8 11 1 1 1 3 3 6 6 7 7 11 2 2 2 6 6 6 7 7 9 10 1 1 1 5 5 8 8 11 11 14 4 4 4 6 6 10 10 11 11 15 2 2 2 3 3 3 5 10 10 11 1 1 1 2 2 2 3 3 8 9 1 1 1 4 4 4 7 7 9 18 3 3 3 7 7 7 8 8 10 19 3 3 3 5 5 6 6 6 9 20 1 1 1 2 2 2 4 4 5 6 4 4 4 5 5 5 8 8 9 10 22 22 22 25 25 26 24 24 28 27 27 30 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 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 27 27 27 29 29 29 4 8 12 7 12 11 12 11 12 12 3 6 23 11 23 7 23 11 23 23 9 10 13 7 9 13 10 13 13 13 5 14 22 8 14 11 14 14 22 22 6 10 15 15 22 11 15 15 22 22 5 10 16 5 11 16 16 11 16 16 3 9 17 8 9 17 8 17 17 17 9 18 22 7 9 18 18 22 18 22 8 19 22 10 19 22 10 19 19 22 5 20 22 9 20 9 20 22 20 22 5 6 21 4 5 21 6 21 21 21 9 10 24 8 9 24 10 24 24 24 25 26 27 26 27 27 28 29 29 30 31 31 107.7006 107.7475 122.8908 108.1047 120.9096 107.9919 121.9969 107.7645 121.1058 122.0775 108.0092 108.015 121.7116 108.0681 121.7461 107.9396 121.7555 108.0215 121.7902 121.5524 108.1021 108.0109 122.3272 108.0221 108.3799 121.5264 107.5794 122.336 121.1252 121.2103 108.3471 123.1908 105.8871 107.6748 121.0516 108.6499 120.9684 123.1846 106.1893 122.0025 108.2986 107.9058 120.9114 123.2508 105.9424 108.5131 121.0801 123.1226 106.2985 121.9282 107.6371 107.713 122.9582 108.0807 107.977 122.0263 120.9213 107.9136 121.0226 122.047 108.0051 108.4946 121.4632 107.9606 108.0772 122.3277 107.6236 122.325 121.2436 121.129 108.1049 123.2216 106.3431 107.5972 108.7269 120.6897 123.7616 106.1744 121.0814 121.5931 108.0236 120.4624 105.5465 108.019 120.6401 105.4767 107.1285 122.6272 122.2986 125.963 107.6495 124.1275 106.1972 108.546 120.7899 108.2415 123.9181 106.2373 120.5608 120.9477 107.7454 108.0021 122.1205 107.762 107.7537 122.7969 107.8475 121.004 121.0667 122.1047 112.0091 111.7646 115.9106 111.7902 112.0186 114.5276 112.3758 121.7949 124.5301 119.5697 106.9174 105.8277 120.0565 106.3523 108.844 108.0631 117.0365 122.6968 120.0863 121.5556 121.231 117.1886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 4 4 4 11 11 11 12 12 12 2 2 2 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 1 1 1 11 11 11 23 23 23 1 1 1 7 7 7 23 23 23 6 6 6 11 11 11 23 23 23 3 3 3 7 7 7 23 23 23 7 7 7 9 9 9 13 13 13 6 6 6 10 10 10 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 7 7 7 13 13 13 1 1 1 8 8 8 14 14 14 5 5 5 11 11 11 14 14 14 8 8 8 14 14 14 22 22 22 1 1 1 11 11 11 14 14 14 4 4 4 15 15 15 22 22 22 4 4 4 11 11 11 15 15 15 10 10 10 15 15 15 22 22 22 6 6 6 11 11 11 15 15 15 2 2 2 11 11 11 16 16 16 3 3 3 10 10 10 16 16 16 2 2 2 3 3 3 17 17 17 1 1 1 2 2 2 17 17 17 1 1 1 4 4 4 18 18 18 1 1 1 7 7 7 18 18 18 7 7 7 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 20 20 20 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 22 22 25 25 26 26 24 24 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 27 27 27 27 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 29 29 29 29 3 6 23 3 6 23 3 6 23 5 14 22 5 14 22 5 14 22 3 9 17 3 9 17 3 9 17 9 18 22 9 18 22 9 18 22 5 6 21 5 6 21 5 6 21 9 10 13 9 10 13 9 10 13 5 10 16 5 10 16 5 10 16 8 9 17 8 9 17 8 9 17 4 5 21 4 5 21 4 5 21 5 11 16 5 11 16 5 11 16 1 8 17 1 8 17 1 8 17 8 19 22 8 19 22 8 19 22 5 20 22 5 20 22 5 20 22 6 10 15 6 10 15 6 10 15 7 9 18 7 9 18 7 9 18 2 6 21 2 6 21 2 6 21 9 10 24 9 10 24 9 10 24 2 3 16 2 3 16 2 3 16 3 9 20 3 9 20 3 9 20 1 2 21 1 2 21 1 2 21 8 9 24 8 9 24 8 9 24 9 20 22 9 20 22 9 20 22 1 4 21 1 4 21 1 4 21 4 18 22 4 18 22 4 18 22 10 19 22 10 19 22 10 19 22 3 10 19 3 10 19 3 10 19 5 10 24 5 10 24 5 10 24 5 6 20 5 6 20 5 6 20 4 5 24 4 5 24 4 5 24 4 8 24 4 8 24 4 8 24 25 26 27 25 26 27 25 26 27 25 26 27 25 26 27 28 29 28 29 28 29 30 31 30 31 -63.6876 -0.4084 147.9664 -0.2759 63.0034 -148.6219 148.2592 -148.4615 -0.0868 0.3442 -149.6893 62.6813 -63.1197 146.8468 -0.7826 149.1551 -0.8783 -148.5077 63.116 -0.2456 -147.7851 -0.1189 -63.4804 148.98 -149.5824 147.0561 -0.4835 0.8915 150.5905 -61.7749 64.0521 -146.2489 1.3858 -148.3173 1.3817 149.0164 63.386 0.3437 -149.4059 0.0687 -62.9736 147.2768 -147.1802 149.7774 0.0278 -0.445 63.0202 -148.7052 -63.9976 -0.5324 147.7422 147.8878 -148.6469 -0.3723 0.3168 -63.1897 148.394 63.5721 0.0656 -148.3507 -148.0412 148.4523 0.036 -62.972 0.5468 148.7722 0.548 64.0667 -147.7078 148.6546 -147.8267 0.3988 63.6433 0.1505 -148.1597 0.0298 -63.463 148.2268 -148.1679 148.3392 0.029 -62.8811 0.364 149.7877 0.422 63.6671 -146.9092 147.8632 -148.8917 0.532 -0.1518 63.3956 -148.9277 -63.6443 -0.0969 147.5798 148.802 -147.6506 0.0261 0.997 -147.1242 62.3232 -62.6905 149.1882 -1.3644 149.7128 1.5916 -148.961 0.7064 150.54 -61.9181 64.0144 -146.152 1.3899 -147.9923 1.8412 149.3832 -0.149 63.5934 -150.738 -64.0422 -0.2998 145.3688 150.6469 -145.6106 0.0579 64.3981 1.0463 -145.5799 0.9369 -62.4149 150.959 -150.2564 146.3918 -0.2344 -0.5992 62.8599 -149.4791 149.818 -146.7229 0.9381 -62.0521 1.407 149.068 1.5907 -65.5421 152.7649 64.8885 -2.2443 -143.9374 -146.516 146.3512 4.6582 -0.1049 63.2773 -148.9613 149.6431 -146.9747 0.7867 -62.6871 0.695 148.4564 -64.0109 -0.5574 144.951 -0.6171 62.8364 -151.6551 150.3898 -146.1567 -0.6483 -63.1217 0.2887 149.2561 146.5921 -149.9975 -1.0301 -1.4762 61.9341 -149.0985 65.7171 -1.6251 -150.5638 2.4553 -64.8869 146.1744 -146.0835 146.5744 -2.3643 -0.6535 -150.7376 61.9863 -63.8188 146.0971 -1.179 148.4956 -1.5885 -148.8647 -0.4376 -63.4527 149.3178 62.8614 -0.1538 -147.3832 -149.8536 147.1312 -0.0983 -0.9114 -149.7903 61.9971 -64.146 146.9751 -1.2376 147.7567 -1.1222 -149.3349 62.7001 -149.5475 1.1737 -0.9509 146.8015 -62.4773 -149.6314 -1.879 148.8422 -1.1687 -64.4365 146.1124 61.8869 -1.3809 -150.832 -151.6417 145.0905 -4.3606 -2.4069 64.8776 -143.1059 -65.0646 2.2199 154.2364 145.8748 -146.8407 5.1758 -62.131 0.9936 152.2673 1.191 64.3156 -144.4107 150.7651 -146.1102 5.1635 -64.6251 1.8734 147.139 -1.7308 64.7677 -149.9667 146.9458 -146.5558 -1.2902 64.8811 -2.2816 -154.9895 2.1444 -65.0183 142.2738 -146.3174 146.5199 -6.188 97.8893 -15.196 -137.635 29.5349 -83.5504 154.0106 169.2586 56.1733 -66.2657 -114.9717 131.943 9.5039 -40.6662 -153.7515 83.8095 58.2653 -126.6198 -178.18 -3.0652 -63.079 112.0358 5.8402 -176.0251 -179.189 -1.0543 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00126 0.00648 0.00993 0.01003 0.01096 0.01119 0.01242 0.01394 0.01405 0.01418 0.01444 0.01536 0.01603 0.01625 0.01850 0.01950 0.01986 0.02030 0.02052 0.02153 0.02169 0.02210 0.02252 0.02259 0.02272 0.02304 0.02355 0.02374 0.02460 0.02554 0.02617 0.02651 0.02758 0.03009 0.03034 0.03145 0.03205 0.03367 0.03377 0.03564 0.03578 0.03634 0.03643 0.03685 0.03709 0.03803 0.03900 0.04445 0.06719 0.06752 0.06871 0.06991 0.07004 0.07310 0.07499 0.08347 0.08440 0.08599 0.08998 0.09207 0.09639 0.10189 0.10500 0.11258 0.12769 0.13906 0.14181 0.14352 0.14395 0.14402 0.14427 0.14437 0.14458 0.14484 0.14538 0.14601 0.14803 0.17889 0.24901 0.31202 0.32891 0.33481 0.34543 0.35665 0.35892 0.36630 0.63363 Angle between quadratic step and forces= 40.37 degrees. 1 2 0.00008821 0.00000001 0.00000001 0.00000001 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 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 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 3.37324 3.34264 3.36460 3.37434 3.37409 4.08495 3.36990 3.37466 3.37222 3.36521 4.08380 3.36464 3.37870 3.36112 3.36180 4.08557 3.35681 3.36272 3.34807 4.08354 3.30577 3.34646 3.36773 3.35094 4.08410 3.29810 3.36981 3.37436 4.08402 3.36622 3.35986 4.08541 3.36667 4.08316 3.25365 3.36182 4.08409 3.29088 4.07717 3.26151 4.08553 2.90046 2.05421 2.06179 2.82463 2.04117 2.50449 2.04578 2.04410 1.87973 1.88055 2.14485 1.88678 2.11027 1.88481 2.12925 1.88085 2.11369 2.13065 1.88512 1.88522 2.12427 1.88614 2.12487 1.88390 2.12503 1.88533 2.12564 2.12149 1.88674 1.88515 2.13501 1.88534 1.89159 2.12104 1.87761 2.13517 2.11403 2.11552 1.89101 2.15008 1.84808 1.87928 2.11275 1.89630 2.11130 2.14998 1.85335 2.12934 1.89017 1.88331 2.11030 2.15113 1.84904 1.89391 2.11325 2.14890 1.85526 2.12805 1.87862 1.87995 2.14602 1.88636 1.88455 2.12976 2.11047 1.88345 2.11224 2.13012 1.88504 1.89359 2.11993 1.88427 1.88630 2.13502 1.87839 2.13497 2.11610 2.11410 1.88679 2.15062 1.85604 1.87793 1.89764 2.10643 2.16005 1.85309 2.11327 2.12220 1.88537 2.10247 1.84213 1.88529 2.10557 1.84092 1.86975 2.14025 2.13451 2.19847 1.87884 2.16643 1.85349 1.89449 2.10818 1.88917 2.16278 1.85419 2.10418 2.11094 1.88051 1.88499 2.13140 1.88080 1.88066 2.14321 1.88229 2.11192 2.11301 2.13113 1.95493 1.95066 2.02302 1.95111 1.95509 1.99888 1.96133 2.12572 2.17346 2.08688 1.86606 1.84704 2.09538 1.85620 1.89969 1.88606 2.04267 2.14146 2.09590 2.12154 2.11588 2.04533 -1.11156 -0.00713 2.58250 -0.00482 1.09962 -2.59394 2.58761 -2.59114 -0.00151 0.00601 -2.61257 1.09400 -1.10165 2.56296 -0.01366 2.60325 -0.01533 -2.59195 1.10158 -0.00429 -2.57934 -0.00207 -1.10794 2.60019 -2.61070 2.56661 -0.00844 0.01556 2.62830 -1.07818 1.11792 -2.55252 0.02419 -2.58862 0.02412 2.60083 1.10630 0.00600 -2.60763 0.00120 -1.09910 2.57046 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-0.00007 -0.00013 0.00006 0.00008 -0.00004 0.00002 0.00015 0.00002 -0.00016 0.00007 -0.00018 0.00015 -0.00024 -0.00007 -0.00033 -0.00002 0.00020 -0.00026 0.00021 0.00007 0.00008 -0.00011 0.00009 0.00010 -0.00010 0.00014 0.00031 -0.00010 -0.00012 0.00000 -0.00007 0.00002 -0.00017 -0.00020 0.00007 -0.00014 0.00005 -0.00011 0.00012 0.00013 0.00003 -0.00000 0.00001 0.00005 0.00008 0.00002 0.00001 -0.00006 -0.00009 0.00001 0.00003 0.00008 -0.00007 0.00006 0.00009 -0.00002 0.00019 -0.00014 -0.00002 -0.00003 -0.00001 -0.00000 0.00013 -0.00005 -0.00001 -0.00007 0.00003 0.00010 -0.00013 0.00011 -0.00006 -0.00004 0.00006 0.00004 0.00004 0.00015 0.00014 0.00014 0.00004 0.00003 0.00003 -0.00007 0.00007 -0.00008 -0.00014 -0.00000 -0.00015 -0.00004 0.00010 -0.00005 0.00011 0.00012 0.00011 0.00005 0.00006 0.00005 -0.00001 0.00000 -0.00001 -0.00032 0.00007 0.00005 -0.00021 0.00017 0.00016 -0.00027 0.00012 0.00010 0.00002 -0.00006 -0.00010 -0.00004 -0.00011 -0.00015 0.00008 0.00001 -0.00003 0.00007 0.00006 -0.00004 0.00014 0.00013 0.00003 0.00006 0.00005 -0.00005 -0.00000 -0.00005 0.00006 -0.00003 -0.00008 0.00003 0.00003 -0.00002 0.00009 -0.00011 -0.00006 0.00003 -0.00018 -0.00013 -0.00004 -0.00019 -0.00015 -0.00005 -0.00005 -0.00005 -0.00004 0.00002 0.00002 0.00003 0.00005 0.00005 0.00005 -0.00004 -0.00002 0.00006 -0.00006 -0.00003 0.00004 -0.00002 0.00001 0.00008 -0.00002 -0.00000 -0.00003 -0.00004 -0.00002 -0.00005 -0.00003 -0.00002 -0.00005 -0.00027 -0.00002 -0.00000 -0.00021 0.00003 0.00005 -0.00022 0.00003 0.00005 -0.00017 -0.00010 -0.00008 -0.00008 -0.00001 0.00001 -0.00007 0.00000 0.00002 0.00007 0.00006 -0.00000 0.00007 0.00006 -0.00000 0.00002 0.00001 -0.00006 -0.00023 -0.00012 0.00003 -0.00026 -0.00015 -0.00000 -0.00021 -0.00010 0.00005 0.00015 0.00016 0.00011 0.00009 0.00010 0.00005 0.00001 0.00002 -0.00003 0.00014 -0.00001 0.00003 0.00003 -0.00012 -0.00008 -0.00005 -0.00020 -0.00016 -0.00004 -0.00001 -0.00010 0.00006 0.00009 -0.00000 -0.00001 0.00003 -0.00007 0.00009 0.00002 0.00004 0.00014 0.00007 0.00009 0.00007 -0.00000 0.00002 -0.00009 -0.00006 -0.00002 0.00006 0.00009 0.00013 -0.00010 -0.00007 -0.00003 0.00010 -0.00000 -0.00008 0.00021 0.00011 0.00003 0.00003 -0.00007 -0.00015 0.00020 0.00011 -0.00005 0.00011 0.00002 -0.00014 0.00014 0.00005 -0.00011 0.00004 0.00001 0.00008 0.00011 0.00007 0.00015 0.00000 -0.00004 0.00004 0.00027 0.00009 0.00006 0.00023 0.00005 0.00003 0.00020 0.00002 -0.00001 0.00010 -0.00012 -0.00004 0.00019 -0.00004 0.00005 0.00011 -0.00012 -0.00003 0.00036 0.00025 0.00011 0.00025 0.00013 -0.00000 0.00001 -0.00011 -0.00025 -0.00023 -0.00012 -0.00009 -0.00013 -0.00002 0.00001 -0.00021 -0.00010 -0.00007 -0.00017 -0.00024 -0.00017 -0.00009 -0.00016 -0.00009 0.00005 -0.00002 0.00005 -0.00007 -0.00003 0.00007 -0.00006 -0.00002 0.00007 -0.00001 0.00003 0.00013 0.00007 0.00001 0.00002 0.00016 0.00010 0.00011 0.00004 -0.00002 -0.00001 -0.00015 -0.00009 -0.00008 -0.00013 -0.00007 -0.00006 -0.00025 -0.00018 -0.00017 -0.00027 -0.00020 -0.00019 -0.00016 -0.00010 -0.00008 -0.00008 -0.00012 0.00001 -0.00004 -0.00010 -0.00015 0.00005 0.00009 0.00001 0.00005 3.37318 3.34271 3.36463 3.37438 3.37392 4.08501 3.36990 3.37456 3.37236 3.36520 4.08375 3.36463 3.37864 3.36117 3.36196 4.08558 3.35679 3.36289 3.34817 4.08355 3.30572 3.34656 3.36784 3.35095 4.08409 3.29807 3.36988 3.37418 4.08407 3.36628 3.35988 4.08540 3.36680 4.08298 3.25412 3.36188 4.08419 3.29039 4.07707 3.26156 4.08557 2.90051 2.05423 2.06178 2.82458 2.04117 2.50449 2.04578 2.04411 1.87982 1.88072 2.14483 1.88677 2.11022 1.88487 2.12925 1.88101 2.11351 2.13064 1.88506 1.88514 2.12426 1.88609 2.12494 1.88386 2.12511 1.88527 2.12565 2.12153 1.88673 1.88521 2.13496 1.88534 1.89148 2.12105 1.87770 2.13514 2.11413 2.11546 1.89097 2.15020 1.84804 1.87946 2.11263 1.89630 2.11127 2.14998 1.85329 2.12936 1.89012 1.88335 2.11038 2.15115 1.84895 1.89389 2.11312 2.14899 1.85522 2.12808 1.87871 1.88008 2.14601 1.88638 1.88457 2.12973 2.11044 1.88352 2.11209 2.13017 1.88497 1.89346 2.11999 1.88435 1.88626 2.13504 1.87854 2.13499 2.11594 2.11417 1.88661 2.15077 1.85580 1.87785 1.89731 2.10642 2.16025 1.85283 2.11348 2.12227 1.88545 2.10235 1.84222 1.88539 2.10547 1.84106 1.87006 2.14015 2.13439 2.19847 1.87877 2.16646 1.85332 1.89428 2.10826 1.88903 2.16283 1.85408 2.10431 2.11107 1.88055 1.88499 2.13141 1.88085 1.88074 2.14323 1.88231 2.11186 2.11292 2.13114 1.95496 1.95074 2.02295 1.95117 1.95519 1.99887 1.96152 2.12558 2.17344 2.08685 1.86605 1.84704 2.09551 1.85614 1.89968 1.88598 2.04270 2.14156 2.09577 2.12165 2.11582 2.04529 -1.11150 -0.00708 2.58254 -0.00466 1.09976 -2.59380 2.58765 -2.59111 -0.00149 0.00594 -2.61250 1.09391 -1.10179 2.56296 -0.01381 2.60320 -0.01523 -2.59200 1.10169 -0.00416 -2.57923 -0.00203 -1.10788 2.60024 -2.61072 2.56661 -0.00845 0.01524 2.62836 -1.07812 1.11771 -2.55235 0.02434 -2.58889 0.02423 2.60093 1.10631 0.00594 -2.60772 0.00116 -1.09921 2.57031 -2.56870 2.61412 0.00046 -0.00770 1.09997 -2.59543 -1.11683 -0.00916 2.57862 2.58118 -2.59433 -0.00655 0.00553 -1.10292 2.59002 1.10951 0.00106 -2.58918 -2.58377 2.59096 0.00072 -1.09917 0.00948 2.59660 0.00939 1.11804 -2.57802 2.59432 -2.58021 0.00691 1.11073 0.00258 -2.58592 0.00054 -1.10762 2.58707 -2.58597 2.58906 0.00056 -1.09752 0.00634 2.61434 0.00731 1.11117 -2.56401 2.58068 -2.59864 0.00937 -0.00267 1.10646 -2.59931 -1.11084 -0.00171 2.57570 2.59705 -2.57701 0.00041 0.01714 -2.56782 1.08774 -1.09437 2.60386 -0.02376 2.61276 0.02781 -2.59981 0.01216 2.62732 -1.08076 1.11718 -2.55084 0.02427 -2.58302 0.03214 2.60725 -0.00253 1.10997 -2.63088 -1.11767 -0.00517 2.53716 2.62930 -2.54138 0.00096 1.12373 0.01814 -2.54082 0.01609 -1.08949 2.63473 -2.62268 2.55492 -0.00404 -0.01031 1.09727 -2.60879 2.61491 -2.56070 0.01642 -1.08300 0.02458 2.60170 0.02790 -1.14393 2.66628 1.13254 -0.03929 -2.51227 -2.55724 2.55411 0.08114 -0.00187 1.10439 -2.59997 2.61182 -2.56510 0.01373 -1.09410 0.01216 2.59099 -1.11711 -0.00971 2.52992 -0.01063 1.09677 -2.64679 2.62487 -2.55092 -0.01129 -1.10177 0.00498 2.60499 2.55857 -2.61786 -0.01785 -0.02586 1.08089 -2.60229 1.14708 -0.02837 -2.62792 0.04306 -1.13238 2.55125 -2.54961 2.55813 -0.04142 -0.01121 -2.63076 1.08181 -1.11374 2.54989 -0.02072 2.59188 -0.02768 -2.59829 -0.00759 -1.10745 2.60617 1.09725 -0.00261 -2.57217 -2.61544 2.56789 -0.00167 -0.01564 -2.61425 1.08211 -1.11933 2.56525 -0.02157 2.57904 -0.01957 -2.60639 1.09442 -2.61022 0.02045 -0.01641 2.56213 -1.09039 -2.61145 -0.03291 2.59776 -0.02003 -1.12438 2.55025 1.08038 -0.02397 -2.63252 -2.64664 2.53219 -0.07635 -0.04223 1.13221 -2.49776 -1.13572 0.03872 2.69194 2.54579 -2.56295 0.09026 -1.08456 0.01710 2.65739 0.02070 1.12236 -2.52053 2.63140 -2.55012 0.09017 -1.12799 0.03267 2.56813 -0.03027 1.13039 -2.61734 2.56468 -2.55785 -0.02239 1.13245 -0.03982 -2.70506 0.03759 -1.13468 2.48326 -2.55368 2.55724 -0.10801 1.70834 -0.26531 -2.40226 0.51535 -1.45830 2.68793 2.95387 0.98023 -1.15673 -2.00690 2.30264 0.16569 -0.70992 -2.68357 1.46267 1.01685 -2.21006 -3.10982 -0.05354 -1.10104 1.95525 0.10198 -3.07213 -3.12743 -0.01836 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.000687 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.405760e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 22 24 24 24 27 27 29 29 2 4 7 8 11 12 3 6 7 11 23 6 7 9 10 13 5 8 11 14 22 6 10 11 15 22 10 11 16 8 9 17 9 18 22 10 19 22 20 22 21 24 25 26 27 28 29 30 31 1.785 1.7688 1.7805 1.7856 1.7855 2.1617 1.7833 1.7858 1.7845 1.7808 2.1611 1.7805 1.7879 1.7786 1.779 2.162 1.7763 1.7795 1.7717 2.1609 1.7493 1.7709 1.7821 1.7732 2.1612 1.7453 1.7832 1.7856 2.1612 1.7813 1.778 2.1619 1.7816 2.1607 1.7218 1.779 2.1612 1.7415 2.1575 1.7259 2.162 1.5349 1.087 1.0911 1.4947 1.0801 1.3253 1.0826 1.0817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 7 7 8 8 11 1 1 1 3 3 6 6 7 7 11 2 2 2 6 6 6 7 7 9 10 1 1 1 5 5 8 8 11 11 14 4 4 4 6 6 10 10 11 11 15 2 2 2 3 3 3 5 10 10 11 1 1 1 2 2 2 3 3 8 9 1 1 1 4 4 4 7 7 9 18 3 3 3 7 7 7 8 8 10 19 3 3 3 5 5 6 6 6 9 20 1 1 1 2 2 2 4 4 5 6 4 4 4 5 5 5 8 8 9 10 22 22 22 25 25 26 24 24 28 27 27 30 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 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 27 27 27 29 29 29 4 8 12 7 12 11 12 11 12 12 3 6 23 11 23 7 23 11 23 23 9 10 13 7 9 13 10 13 13 13 5 14 22 8 14 11 14 14 22 22 6 10 15 15 22 11 15 15 22 22 5 10 16 5 11 16 16 11 16 16 3 9 17 8 9 17 8 17 17 17 9 18 22 7 9 18 18 22 18 22 8 19 22 10 19 22 10 19 19 22 5 20 22 9 20 9 20 22 20 22 5 6 21 4 5 21 6 21 21 21 9 10 24 8 9 24 10 24 24 24 25 26 27 26 27 27 28 29 29 30 31 31 107.7006 107.7475 122.8908 108.1047 120.9096 107.9919 121.9969 107.7645 121.1058 122.0775 108.0092 108.015 121.7116 108.0681 121.7461 107.9396 121.7555 108.0215 121.7902 121.5524 108.1021 108.0109 122.3272 108.0221 108.3799 121.5264 107.5794 122.336 121.1252 121.2103 108.3471 123.1908 105.8871 107.6748 121.0516 108.6499 120.9684 123.1846 106.1893 122.0025 108.2986 107.9058 120.9114 123.2508 105.9424 108.5131 121.0801 123.1226 106.2985 121.9282 107.6371 107.713 122.9582 108.0807 107.977 122.0263 120.9213 107.9136 121.0226 122.047 108.0051 108.4946 121.4632 107.9606 108.0772 122.3277 107.6236 122.325 121.2436 121.129 108.1049 123.2216 106.3431 107.5972 108.7269 120.6897 123.7616 106.1744 121.0814 121.5931 108.0236 120.4624 105.5465 108.019 120.6401 105.4767 107.1285 122.6272 122.2986 125.963 107.6495 124.1275 106.1972 108.546 120.7899 108.2415 123.9181 106.2373 120.5608 120.9477 107.7454 108.0021 122.1205 107.762 107.7537 122.7969 107.8475 121.004 121.0667 122.1047 112.0091 111.7646 115.9106 111.7902 112.0186 114.5276 112.3758 121.7949 124.5301 119.5697 106.9174 105.8277 120.0565 106.3523 108.844 108.0631 117.0365 122.6968 120.0863 121.5556 121.231 117.1886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 4 4 4 11 11 11 12 12 12 2 2 2 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 1 1 1 11 11 11 23 23 23 1 1 1 7 7 7 23 23 23 6 6 6 11 11 11 23 23 23 3 3 3 7 7 7 23 23 23 7 7 7 9 9 9 13 13 13 6 6 6 10 10 10 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 7 7 7 13 13 13 1 1 1 8 8 8 14 14 14 5 5 5 11 11 11 14 14 14 8 8 8 14 14 14 22 22 22 1 1 1 11 11 11 14 14 14 4 4 4 15 15 15 22 22 22 4 4 4 11 11 11 15 15 15 10 10 10 15 15 15 22 22 22 6 6 6 11 11 11 15 15 15 2 2 2 11 11 11 16 16 16 3 3 3 10 10 10 16 16 16 2 2 2 3 3 3 17 17 17 1 1 1 2 2 2 17 17 17 1 1 1 4 4 4 18 18 18 1 1 1 7 7 7 18 18 18 7 7 7 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 20 20 20 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 22 22 25 25 26 26 24 24 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 27 27 27 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 29 29 29 3 6 23 3 6 23 3 6 23 5 14 22 5 14 22 5 14 22 3 9 17 3 9 17 3 9 17 9 18 22 9 18 22 9 18 22 5 6 21 5 6 21 5 6 21 9 10 13 9 10 13 9 10 13 5 10 16 5 10 16 5 10 16 8 9 17 8 9 17 8 9 17 4 5 21 4 5 21 4 5 21 5 11 16 5 11 16 5 11 16 1 8 17 1 8 17 1 8 17 8 19 22 8 19 22 8 19 22 5 20 22 5 20 22 5 20 22 6 10 15 6 10 15 6 10 15 7 9 18 7 9 18 7 9 18 2 6 21 2 6 21 2 6 21 9 10 24 9 10 24 9 10 24 2 3 16 2 3 16 2 3 16 3 9 20 3 9 20 3 9 20 1 2 21 1 2 21 1 2 21 8 9 24 8 9 24 8 9 24 9 20 22 9 20 22 9 20 22 1 4 21 1 4 21 1 4 21 4 18 22 4 18 22 4 18 22 10 19 22 10 19 22 10 19 22 3 10 19 3 10 19 3 10 19 5 10 24 5 10 24 5 10 24 5 6 20 5 6 20 5 6 20 4 5 24 4 5 24 4 5 24 4 8 24 4 8 24 4 8 24 25 26 27 25 26 27 25 26 27 25 26 27 25 26 27 28 29 28 29 28 29 30 31 30 -63.6876 -0.4084 147.9664 -0.2759 63.0034 -148.6219 148.2592 -148.4615 -0.0868 0.3442 -149.6893 62.6813 -63.1197 146.8468 -0.7826 149.1551 -0.8783 -148.5077 63.116 -0.2456 -147.7851 -0.1189 -63.4804 148.98 -149.5824 147.0561 -0.4835 0.8915 150.5905 -61.7749 64.0521 -146.2489 1.3858 -148.3173 1.3817 149.0164 63.386 0.3437 -149.4059 0.0687 -62.9736 147.2768 -147.1802 149.7774 0.0278 -0.445 63.0202 -148.7052 -63.9976 -0.5324 147.7422 147.8878 -148.6469 -0.3723 0.3168 -63.1897 148.394 63.5721 0.0656 -148.3507 -148.0412 148.4523 0.036 -62.972 0.5468 148.7722 0.548 64.0667 -147.7078 148.6546 -147.8267 0.3988 63.6433 0.1505 -148.1597 0.0298 -63.463 148.2268 -148.1679 148.3392 0.029 -62.8811 0.364 149.7877 0.422 63.6671 -146.9092 147.8632 -148.8917 0.532 -0.1518 63.3956 -148.9277 -63.6443 -0.0969 147.5798 148.802 -147.6506 0.0261 0.997 -147.1242 62.3232 -62.6905 149.1882 -1.3644 149.7128 1.5916 -148.961 0.7064 150.54 -61.9181 64.0144 -146.152 1.3899 -147.9923 1.8412 149.3832 -0.149 63.5934 -150.738 -64.0422 -0.2998 145.3688 150.6469 -145.6106 0.0579 64.3981 1.0463 -145.5799 0.9369 -62.4149 150.959 -150.2564 146.3918 -0.2344 -0.5992 62.8599 -149.4791 149.818 -146.7229 0.9381 -62.0521 1.407 149.068 1.5907 -65.5421 152.7649 64.8885 -2.2443 -143.9374 -146.516 146.3512 4.6582 -0.1049 63.2773 -148.9613 149.6431 -146.9747 0.7867 -62.6871 0.695 148.4564 -64.0109 -0.5574 144.951 -0.6171 62.8364 -151.6551 150.3898 -146.1567 -0.6483 -63.1217 0.2887 149.2561 146.5921 -149.9975 -1.0301 -1.4762 61.9341 -149.0985 65.7171 -1.6251 -150.5638 2.4553 -64.8869 146.1744 -146.0835 146.5744 -2.3643 -0.6535 -150.7376 61.9863 -63.8188 146.0971 -1.179 148.4956 -1.5885 -148.8647 -0.4376 -63.4527 149.3178 62.8614 -0.1538 -147.3832 -149.8536 147.1312 -0.0983 -0.9114 -149.7903 61.9971 -64.146 146.9751 -1.2376 147.7567 -1.1222 -149.3349 62.7001 -149.5475 1.1737 -0.9509 146.8015 -62.4773 -149.6314 -1.879 148.8422 -1.1687 -64.4365 146.1124 61.8869 -1.3809 -150.832 -151.6417 145.0905 -4.3606 -2.4069 64.8776 -143.1059 -65.0646 2.2199 154.2364 145.8748 -146.8407 5.1758 -62.131 0.9936 152.2673 1.191 64.3156 -144.4107 150.7651 -146.1102 5.1635 -64.6251 1.8734 147.139 -1.7308 64.7677 -149.9667 146.9458 -146.5558 -1.2902 64.8811 -2.2816 -154.9895 2.1444 -65.0183 142.2738 -146.3174 146.5199 -6.188 97.8893 -15.196 -137.635 29.5349 -83.5504 154.0106 169.2586 56.1733 -66.2657 -114.9717 131.943 9.5039 -40.6662 -153.7515 83.8095 58.2653 -126.6198 -178.18 -3.0652 -63.079 112.0358 5.8402 -176.0251 -179.189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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2.884777 2.884772 3.399492 2.885686 0.000000 2.161664 3.471307 4.871205 3.424897 4.845073 4.874615 3.452768 3.442306 4.855027 5.546994 3.458352 0.000000 4.869154 3.460881 2.161992 5.544701 4.843528 3.445286 3.464981 4.857470 3.437028 3.438753 4.860749 6.596914 0.000000 3.461691 4.866556 5.542742 2.160919 3.432916 4.854029 4.852226 3.434154 4.845869 4.828074 3.464041 4.062571 7.704349 0.000000 4.852384 4.868250 4.854935 3.430832 2.161212 3.464650 5.540782 4.819737 4.842880 3.438522 3.464602 6.553983 6.555314 4.001217 0.000000 4.874267 3.472600 3.452825 4.844339 3.426353 2.161171 4.872428 5.545739 4.852858 3.438447 3.457528 6.606967 4.057114 6.554396 4.066759 0.000000 3.444143 3.461853 3.464723 4.840969 5.542413 4.869957 2.161906 3.441204 3.436453 4.854208 4.860659 4.054334 4.100364 6.549507 7.702205 6.600029 0.000000 3.476321 4.884326 4.865996 3.429289 4.817969 5.544329 3.481353 2.160713 3.437623 4.814327 4.859941 4.086658 6.583787 3.994222 6.462225 7.704152 4.103937 0.000000 4.856388 4.837464 3.425192 4.887474 4.881925 4.851410 3.427629 3.463635 2.161210 3.456076 5.560098 6.547473 3.992209 6.571497 6.564214 6.539278 3.997516 4.064818 0.000000 5.541147 4.886493 3.482328 4.817195 3.430372 3.482620 4.858841 4.802033 3.423888 2.157547 4.862928 7.701348 4.110653 6.463211 4.002308 4.101740 6.575108 6.443193 4.034349 0.000000 3.459338 3.466433 4.867877 3.429167 3.431495 3.459201 4.868624 4.857208 5.561330 4.857974 2.161972 4.082998 6.582278 4.068456 4.070203 4.081403 6.583134 6.563759 7.722063 6.570659 0.000000 2.807687 3.298949 2.802949 1.749339 1.745280 2.807103 2.801119 1.721755 1.741458 1.725917 2.815573 4.782203 4.782298 3.425845 3.421468 4.780342 4.780037 3.395739 3.481954 3.385810 4.793196 0.000000 3.451366 2.161051 3.450445 4.840977 4.843169 3.452729 3.452214 4.859901 4.853858 4.857292 3.445128 4.094922 4.076492 6.582739 6.586600 4.098949 4.079102 6.611918 6.523457 6.618369 4.082752 5.459997 0.000000 4.172723 4.828991 4.208569 2.786125 2.761498 4.149816 4.220105 2.846921 2.901494 2.819413 4.134016 5.931351 5.998351 3.596071 3.553123 5.893046 6.017262 3.704053 3.910983 3.633619 5.869507 1.534859 6.989445 0.000000 4.799117 5.209769 4.532707 3.293631 2.713571 4.170738 4.900150 3.717804 3.529256 2.876150 4.357350 6.648425 6.213958 4.015350 2.876008 5.593930 6.823964 4.778376 4.554047 3.189989 5.912434 2.123317 7.333082 1.087043 0.000000 4.212675 5.201942 4.913372 2.670857 3.128344 4.700135 4.629315 3.006412 3.622593 3.658736 4.265499 5.674776 6.850765 2.799471 3.716000 6.489819 6.381274 3.481065 4.729450 4.661073 5.764971 2.111796 7.326096 1.091054 1.743529 0.000000 5.163541 5.795153 4.870151 4.055557 4.115327 5.244228 4.813825 3.531504 3.281433 3.652098 5.421946 6.842311 6.345753 4.810597 4.924518 6.980114 6.246917 3.774375 3.368976 3.997552 7.285387 2.624523 7.928478 1.494729 2.113172 2.106167 0.000000 5.101064 5.901657 5.045128 4.247465 4.666642 5.669732 4.651632 3.343102 3.301690 4.156691 5.707475 6.574343 6.490743 4.967383 5.753651 7.564118 5.778031 3.046683 3.084257 4.774285 7.629875 2.988802 7.973518 2.206512 3.069744 2.549301 1.080139 0.000000 6.381233 6.828477 5.711816 5.215887 4.962556 6.048262 5.929159 4.795082 4.259447 4.350862 6.455788 8.138648 6.924205 5.906231 5.393200 7.533594 7.331782 5.047637 3.961044 4.010174 8.272248 3.695023 8.945177 2.476072 2.563867 3.112098 1.325322 2.087688 0.000000 6.740779 7.029826 5.900599 5.446859 4.877304 5.993957 6.377373 5.317933 4.680777 4.346973 6.525500 8.603356 7.065942 6.122515 4.924169 7.228268 7.959921 5.868063 4.616420 3.614672 8.215270 3.944276 9.131976 2.722274 2.348910 3.403968 2.104795 3.061024 1.082582 0.000000 7.191423 7.655065 6.452708 6.141832 5.982638 6.974422 6.595822 5.516238 4.933968 5.236651 7.414862 8.875252 7.482810 6.799021 6.472708 8.468941 7.764323 5.469261 4.172267 4.780828 9.286369 4.614250 9.737512 3.466209 3.643698 4.019364 2.100746 2.427724 1.081691 1.847205 0.000000 C4H5B11I11(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1562.9129699999999 AuxInfo=1/0/N:29,27,24,22,4,5,8,10,9,11,1,6,7,3,2,14,15,18,20,19,21,12,16,17,13,23/E:(5,6,7,8,9)(10,11,12,13,14)(16,17,18,19,20)(21,22,23,24,25)/CRV:1.3,2.3,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6/rA:31nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6ICHHC3HC3HH/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s2;s22;s24;s24;s24;s27;s27;s29;s29;/rC:.9065,1.3161,.4297;.3057,.0469,1.5317;-1.2337,-.5695,.8757;1.2456,.5565,-1.1313;.8509,-1.1712,-1.01;.2679,-1.4944,.6306;-.8391,1.1697,.7486;-.2638,1.4724,-.9099;-1.5934,.3225,-.6204;-.8992,-1.3133,-.7054;1.5948,-.33,.3624;2.0569,3.0145,1.1114;-2.82,-1.3056,2.1469;2.7836,1.2565,-2.4783;1.8979,-2.6359,-2.2056;.5981,-3.4132,1.5687;-1.9147,2.683,1.8562;-.5997,3.3199,-1.9788;-3.6381,.7398,-1.1825;-2.0365,-2.9457,-1.5401;3.6302,-.7501,.9582;-.2887,-.051,-1.7117;.6908,.1126,3.6572;-.4335,-.1604,-3.2358;-.2282,-1.1948,-3.4996;.3815,.4313,-3.6554;-1.7038,.2641,-3.8995;-2.0182,1.2865,-3.7496;-2.382,-.5262,-4.7193;-2.0957,-1.5582,-4.8773;-3.2641,-.1733,-5.2364; 0.0358831 0.0355848 0.0328979 1 -3705.58293985 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.70D-13 1.04D-09 XBig12= 7.00D+02 4.87D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.70D-13 1.04D-09 XBig12= 1.30D+02 1.18D+00. 93 vectors produced by pass 2 Test12= 1.70D-13 1.04D-09 XBig12= 3.75D+00 1.44D-01. 93 vectors produced by pass 3 Test12= 1.70D-13 1.04D-09 XBig12= 1.25D-01 2.69D-02. 93 vectors produced by pass 4 Test12= 1.70D-13 1.04D-09 XBig12= 2.49D-03 4.34D-03. 93 vectors produced by pass 5 Test12= 1.70D-13 1.04D-09 XBig12= 1.75D-05 3.16D-04. 89 vectors produced by pass 6 Test12= 1.70D-13 1.04D-09 XBig12= 6.36D-08 2.05D-05. 58 vectors produced by pass 7 Test12= 1.70D-13 1.04D-09 XBig12= 1.86D-10 1.13D-06. 3 vectors produced by pass 8 Test12= 1.70D-13 1.04D-09 XBig12= 5.49D-13 7.76D-08. 3 vectors produced by pass 9 Test12= 1.70D-13 1.04D-09 XBig12= 2.19D-14 7.16D-09. 3 vectors produced by pass 10 Test12= 1.70D-13 1.04D-09 XBig12= 9.27D-13 8.26D-08. 3 vectors produced by pass 11 Test12= 1.70D-13 1.04D-09 XBig12= 1.87D-13 2.14D-08. 3 vectors produced by pass 12 Test12= 1.70D-13 1.04D-09 XBig12= 3.65D-13 3.47D-08. 3 vectors produced by pass 13 Test12= 1.70D-13 1.04D-09 XBig12= 1.76D-13 1.64D-08. 3 vectors produced by pass 14 Test12= 1.70D-13 1.04D-09 XBig12= 9.19D-13 4.91D-08. 3 vectors produced by pass 15 Test12= 1.70D-13 1.04D-09 XBig12= 2.24D-13 2.17D-08. 3 vectors produced by pass 16 Test12= 1.70D-13 1.04D-09 XBig12= 5.65D-13 5.67D-08. 3 vectors produced by pass 17 Test12= 1.70D-13 1.04D-09 XBig12= 5.28D-14 9.54D-09. 3 vectors produced by pass 18 Test12= 1.70D-13 1.04D-09 XBig12= 3.03D-13 2.75D-08. 3 vectors produced by pass 19 Test12= 1.70D-13 1.04D-09 XBig12= 3.04D-14 6.82D-09. 3 vectors produced by pass 20 Test12= 1.70D-13 1.04D-09 XBig12= 3.25D-13 3.46D-08. 3 vectors produced by pass 21 Test12= 1.70D-13 1.04D-09 XBig12= 1.01D-13 1.43D-08. 3 vectors produced by pass 22 Test12= 1.70D-13 1.04D-09 XBig12= 1.92D-13 2.12D-08. 3 vectors produced by pass 23 Test12= 1.70D-13 1.04D-09 XBig12= 1.13D-13 1.64D-08. 3 vectors produced by pass 24 Test12= 1.70D-13 1.04D-09 XBig12= 4.22D-13 3.06D-08. 3 vectors produced by pass 25 Test12= 1.70D-13 1.04D-09 XBig12= 1.35D-13 1.61D-08. 3 vectors produced by pass 26 Test12= 1.70D-13 1.04D-09 XBig12= 3.72D-13 3.50D-08. 3 vectors produced by pass 27 Test12= 1.70D-13 1.04D-09 XBig12= 1.54D-13 1.53D-08. 3 vectors produced by pass 28 Test12= 1.70D-13 1.04D-09 XBig12= 1.30D-13 1.76D-08. 3 vectors produced by pass 29 Test12= 1.70D-13 1.04D-09 XBig12= 1.66D-13 1.73D-08. 3 vectors produced by pass 30 Test12= 1.70D-13 1.04D-09 XBig12= 2.82D-13 2.09D-08. 3 vectors produced by pass 31 Test12= 1.70D-13 1.04D-09 XBig12= 1.40D-13 1.42D-08. 3 vectors produced by pass 32 Test12= 1.70D-13 1.04D-09 XBig12= 1.89D-13 2.15D-08. 3 vectors produced by pass 33 Test12= 1.70D-13 1.04D-09 XBig12= 4.68D-14 1.13D-08. 3 vectors produced by pass 34 Test12= 1.70D-13 1.04D-09 XBig12= 1.09D-13 1.56D-08. 3 vectors produced by pass 35 Test12= 1.70D-13 1.04D-09 XBig12= 3.92D-14 1.06D-08. 3 vectors produced by pass 36 Test12= 1.70D-13 1.04D-09 XBig12= 1.13D-13 1.58D-08. 3 vectors produced by pass 37 Test12= 1.70D-13 1.04D-09 XBig12= 1.06D-14 4.69D-09. 3 vectors produced by pass 38 Test12= 1.70D-13 1.04D-09 XBig12= 7.64D-14 1.34D-08. 3 vectors produced by pass 39 Test12= 1.70D-13 1.04D-09 XBig12= 2.26D-14 5.26D-09. 3 vectors produced by pass 40 Test12= 1.70D-13 1.04D-09 XBig12= 9.60D-14 1.89D-08. 3 vectors produced by pass 41 Test12= 1.70D-13 1.04D-09 XBig12= 3.54D-14 6.01D-09. 3 vectors produced by pass 42 Test12= 1.70D-13 1.04D-09 XBig12= 2.45D-13 2.51D-08. 3 vectors produced by pass 43 Test12= 1.70D-13 1.04D-09 XBig12= 2.25D-14 7.74D-09. 3 vectors produced by pass 44 Test12= 1.70D-13 1.04D-09 XBig12= 1.25D-13 1.86D-08. 3 vectors produced by pass 45 Test12= 1.70D-13 1.04D-09 XBig12= 3.34D-14 6.09D-09. 3 vectors produced by pass 46 Test12= 1.70D-13 1.04D-09 XBig12= 1.71D-13 2.43D-08. 3 vectors produced by pass 47 Test12= 1.70D-13 1.04D-09 XBig12= 4.96D-14 8.98D-09. 3 vectors produced by pass 48 Test12= 1.70D-13 1.04D-09 XBig12= 1.24D-13 1.57D-08. 3 vectors produced by pass 49 Test12= 1.70D-13 1.04D-09 XBig12= 5.98D-14 1.17D-08. 3 vectors produced by pass 50 Test12= 1.70D-13 1.04D-09 XBig12= 1.78D-13 2.09D-08. 3 vectors produced by pass 51 Test12= 1.70D-13 1.04D-09 XBig12= 4.62D-14 7.66D-09. 3 vectors produced by pass 52 Test12= 1.70D-13 1.04D-09 XBig12= 8.97D-14 1.28D-08. 3 vectors produced by pass 53 Test12= 1.70D-13 1.04D-09 XBig12= 6.01D-14 1.04D-08. 3 vectors produced by pass 54 Test12= 1.70D-13 1.04D-09 XBig12= 1.07D-13 1.58D-08. 3 vectors produced by pass 55 Test12= 1.70D-13 1.04D-09 XBig12= 6.01D-14 1.08D-08. 3 vectors produced by pass 56 Test12= 1.70D-13 1.04D-09 XBig12= 3.86D-14 8.64D-09. 3 vectors produced by pass 57 Test12= 1.70D-13 1.04D-09 XBig12= 1.58D-13 2.01D-08. 3 vectors produced by pass 58 Test12= 1.70D-13 1.04D-09 XBig12= 4.78D-14 8.85D-09. 3 vectors produced by pass 59 Test12= 1.70D-13 1.04D-09 XBig12= 1.58D-13 1.97D-08. 3 vectors produced by pass 60 Test12= 1.70D-13 1.04D-09 XBig12= 6.81D-14 9.97D-09. 3 vectors produced by pass 61 Test12= 1.70D-13 1.04D-09 XBig12= 1.52D-13 2.02D-08. 3 vectors produced by pass 62 Test12= 1.70D-13 1.04D-09 XBig12= 3.87D-14 6.84D-09. 3 vectors produced by pass 63 Test12= 1.70D-13 1.04D-09 XBig12= 3.69D-14 7.13D-09. 3 vectors produced by pass 64 Test12= 1.70D-13 1.04D-09 XBig12= 4.20D-14 8.97D-09. 1 vectors produced by pass 65 Test12= 1.70D-13 1.04D-09 XBig12= 1.36D-14 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 877 with 96 vectors. Isotropic polarizability for W= 0.000000 520.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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4.45561 4.46587 4.49643 4.52794 4.57535 4.59053 4.61504 4.65861 4.69628 4.73924 4.75315 4.77240 4.78586 4.80869 4.81094 4.82687 4.84108 4.84724 4.85226 4.86090 4.87087 4.93906 4.95893 4.99528 5.00715 5.01914 5.02666 5.04202 5.08573 5.15179 5.20809 5.28395 5.31197 5.36863 5.41213 5.48035 5.51055 5.55429 5.61754 5.72638 5.78391 5.85250 5.97715 6.39831 14.76507 14.77253 14.77681 14.77827 14.78150 14.85621 14.86434 14.87016 14.89674 14.90608 15.07457 23.10007 23.42984 23.53009 23.75037 34.70364 34.70694 34.73577 34.74123 34.74841 34.76441 34.76798 34.77553 34.77699 34.78078 34.78365 34.78664 34.79595 34.80103 34.80645 34.81426 34.81785 34.82588 34.83293 34.83720 34.85720 34.89058 35.01080 35.01772 35.02733 35.03755 35.04421 35.04651 35.06375 35.06989 35.07906 35.08393 35.09271 43.15404 43.18482 43.18877 43.19618 43.20593 43.20997 43.21163 43.21285 43.23013 43.25504 43.26117 117.98653 117.99205 117.99475 117.99922 118.00028 118.00260 118.00462 118.00486 118.01225 118.01442 118.01521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B B B B B B B B B B B I I I I I I I I I I C I C H H C H C H H -0.112755 -0.064790 -0.106705 -0.035890 -0.076072 -0.089552 -0.111030 -0.077266 -0.042058 -0.120806 -0.108859 -0.072743 -0.072679 -0.040907 -0.039929 -0.073356 -0.072836 -0.040673 -0.027413 -0.035954 -0.073782 0.637460 -0.075321 -0.185376 0.090736 0.129624 -0.206160 0.127950 -0.195111 0.082954 0.089295 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 27 29 B B B B B B B B B B B I I I I I I I I I I C I C C C -0.112755 -0.064790 -0.106705 -0.035890 -0.076072 -0.089552 -0.111030 -0.077266 -0.042058 -0.120806 -0.108859 -0.072743 -0.072679 -0.040907 -0.039929 -0.073356 -0.072836 -0.040673 -0.027413 -0.035954 -0.073782 0.637460 -0.075321 0.034985 -0.078210 -0.022862 -1.00000 526.708 2.108 519.188 10.156 5.115 515.241 974.977 5.775 969.455 3.825 10.333 932.813 -1.5700 -0.0002 0.0003 0.0004 1.0556 1.3277 49.3015 54.1803 55.7961 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.3010 54.1803 55.7960 56.2572 56.7548 60.3851 63.7098 66.0904 67.3153 69.8483 70.9291 71.5789 72.2523 73.1426 75.5672 77.4841 79.1652 84.0083 85.9307 90.4099 99.7182 142.0592 142.4068 145.0488 145.3324 146.4425 150.3878 152.2104 152.3743 173.8548 193.5256 248.5817 304.1245 362.5706 377.8895 378.3854 396.8645 401.8228 420.4074 496.6770 498.9467 524.3143 555.0185 565.4632 569.8355 628.5885 633.7595 637.4273 642.2028 667.2168 693.9339 695.3443 701.4733 709.1843 736.7169 740.7355 773.1797 773.7454 778.7452 834.5961 835.6697 864.6437 881.8315 887.7985 896.8180 900.8902 918.9606 926.0840 934.2745 939.8807 944.8801 957.9369 983.2051 1043.1754 1118.5623 1167.1697 1313.6375 1335.0603 1375.3282 1460.9595 1472.0644 1709.0825 3045.5698 3107.6470 3136.2286 3191.6323 3221.6199 7.7753 113.2370 96.7516 58.4262 70.1963 31.8648 94.1650 35.9526 48.7053 33.6259 46.3557 122.6032 100.9737 50.3656 48.2896 107.0205 17.5551 37.2771 33.7766 19.4002 4.4428 92.1252 103.4715 100.9473 95.6033 110.5681 110.0556 99.4869 113.0388 2.6467 4.4066 3.4281 3.8609 11.1715 11.8440 11.5257 7.5799 3.5627 5.3743 10.9589 10.7190 2.6415 7.7157 10.9352 3.8586 4.8189 10.3651 11.1215 9.7324 4.9801 10.7846 10.7254 10.0572 8.8189 10.9792 10.9865 6.7244 7.1805 8.3182 11.0300 11.0856 10.5021 5.5964 10.1502 10.9809 10.7958 2.7356 10.5797 6.8209 4.9486 1.6467 2.8922 2.9068 1.1622 5.5778 2.1445 1.1535 1.2404 1.2405 1.1547 1.1085 4.5036 1.0652 1.0944 1.0588 1.0927 1.1135 0.0111 0.1958 0.1775 0.1089 0.1332 0.0685 0.2252 0.0925 0.1300 0.0967 0.1374 0.3701 0.3106 0.1588 0.1625 0.3786 0.0648 0.1550 0.1469 0.0934 0.0260 1.0954 1.2363 1.2513 1.1897 1.3971 1.4665 1.3580 1.5463 0.0471 0.0972 0.1248 0.2104 0.8653 0.9965 0.9723 0.7034 0.3389 0.5596 1.5928 1.5722 0.4278 1.4004 2.0601 0.7382 1.1218 2.4529 2.6624 2.3649 1.3062 3.0598 3.0554 2.9157 2.6133 3.5109 3.5517 2.3684 2.5328 2.9721 4.5267 4.5612 4.6259 2.5640 4.7136 5.2035 5.1624 1.3611 5.3460 3.5079 2.5756 0.8662 1.5637 1.6556 0.7451 4.1118 1.7212 1.1727 1.3026 1.3824 1.4521 1.4153 7.7506 5.8213 6.2269 6.1361 6.5579 6.8090 0.0381 0.0002 0.0003 0.0015 0.0018 0.0088 0.0003 0.0010 0.0051 0.0051 0.0237 0.0013 0.0018 0.0235 0.0072 0.0020 0.0571 0.2130 0.1819 0.0767 0.2296 0.0004 0.0005 0.0006 0.0003 0.0013 0.0081 0.0008 0.0007 0.4143 0.0966 1.6413 1.8112 0.0034 6.2405 5.6941 8.2655 7.4488 7.9911 0.1346 0.3027 8.3288 0.4181 0.0187 2.9848 4.6825 1.8876 0.0222 2.4870 1.2350 0.8672 1.2584 3.3125 3.1381 0.0596 0.1156 0.2118 0.8640 0.2529 0.0656 0.0695 2.9635 7.4363 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