Gaussian 16 GINC-PAUL07 MY119NOKO Title ES64L-G16RevC.02 26-Apr-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 193 193 1251 (5D, 7F) def2TZVPP 108 108 C1[X(C7H8B12I11)] C1[X(C7H8B12I11)] RB3LYP def2TZVPP FOpt # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj scf=(maxconventionalcycles=150,xqc) 1609.75607 -1 1 AuxInfo=1/0/N:34,30,32,28,29,24,27,2,1,8,12,3,7,9,5,10,6,11,4,13,19,23,14,18,20,16,21,17,22,15/E:(2,3)(4,5)(9,10,11,12,13)(14,15,16,17,18)(20,21,22,23,24)(25,26,27,28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.5,7.3,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6/rA:38nB6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIIC5HHC3C3C3C3HC3HC3HHHH/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s24;s24;s24;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s24;/rC:.7892,1.4367,-.1721;1.2334,.0013,-1.1577;.7875,-1.4371,-.1772;-1.3829,-.0013,1.0959;-.9853,1.4432,.1272;-1.679,.002,-.6527;-.3225,-.8669,-1.3969;1.4825,-.0019,.6131;.1371,.8912,1.3945;.1362,-.8966,1.3913;-.9869,-1.4427,.1219;-.3217,.8723,-1.3939;1.8335,3.3308,-.4063;1.8296,-3.3316,-.4188;-3.0238,-.0032,2.5093;-2.1116,3.2942,.2409;-3.6715,.0047,-1.5219;-.6713,-1.8545,-3.3409;3.4653,-.0049,1.4921;.4297,2.0438,3.2051;.4274,-2.0564,3.1975;-2.1153,-3.2929,.2288;-.6692,1.8678,-3.334;2.3176,.0026,-2.3511;1.9818,.0036,-3.367;2.366,-1.0564,-2.2063;3.7964,.0025,-2.0592;4.5063,1.1973,-1.942;4.5061,-1.1927,-1.944;5.8661,1.2002,-1.6646;3.9803,2.1345,-2.0421;5.8659,-1.1963,-1.6666;3.9802,-2.1297,-2.0462;6.5529,.0018,-1.5138;6.3873,2.1429,-1.5575;6.3869,-2.1393,-1.5609;7.611,.0015,-1.2863;2.3657,1.0614,-2.2042; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/g16/my119noko/8801655/Gau-3245606.inp" -scrdir="/work/g16/my119noko/8801655/" Mem=187GB CPU=39-46,50-105,167-174,178-233 Chk=/home/sc.uni-leipzig.de/my119noko/g16/chk/B12I11_Toluol_Me.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 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 24 24 24 24 27 27 28 28 29 29 30 30 32 32 34 2 5 8 9 12 13 3 7 8 12 24 7 8 10 11 14 5 6 9 10 11 15 6 9 12 16 7 11 12 17 11 12 18 9 10 19 10 20 11 21 22 23 25 26 27 38 28 29 30 31 32 33 34 35 34 36 37 1.797 1.7996 1.7796 1.7824 1.7451 2.1756 1.797 1.7978 1.7882 1.798 1.6124 1.745 1.7797 1.7823 1.7995 2.1757 1.7841 1.7735 1.7877 1.7879 1.7841 2.1657 1.7794 1.7806 1.755 2.1697 1.7745 1.7794 1.7745 2.1738 1.755 1.7392 2.2082 1.794 1.7941 2.1688 1.7878 2.1662 1.7808 2.1661 2.1697 2.208 1.07 1.07 1.5073 1.07 1.3948 1.3948 1.3878 1.0794 1.3878 1.0794 1.3895 1.0825 1.3895 1.0825 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 2 2 2 2 25 25 25 26 26 27 24 24 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 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106.9475 123.132 107.8531 120.7664 106.1224 123.6682 121.2803 106.5561 106.5605 123.1781 106.4035 108.3716 122.1099 122.2487 106.413 122.1089 122.2401 111.6741 111.7752 118.024 110.6806 108.9839 124.7256 117.8701 109.0749 123.7345 116.6692 107.6877 107.586 122.4177 109.0236 109.0219 121.9172 107.578 122.4056 120.6456 120.6343 108.482 107.7371 121.4898 108.4422 121.3409 108.4834 107.9647 121.0035 121.8466 122.254 108.4777 107.7381 121.4877 108.4335 121.3399 108.4816 121.8592 107.9542 122.2664 120.9958 107.8823 107.9761 121.5759 106.9409 123.1363 107.856 120.7673 106.1123 121.287 123.6674 110.6744 108.9597 124.7169 111.7617 111.6596 118.0299 109.0638 123.736 117.8877 116.6956 119.455 85.9516 121.09 85.9516 98.2544 119.455 98.2545 85.9516 163.4911 85.9516 121.0328 121.0147 117.9159 121.149 119.2114 119.6174 121.1528 119.2163 119.6094 120.2758 119.5611 120.1609 120.2719 119.5621 120.1636 119.1732 120.4118 120.4139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 5 5 5 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 5 5 5 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 1 1 1 12 12 12 24 24 24 1 1 1 8 8 8 24 24 24 7 7 7 12 12 12 24 24 24 3 3 3 8 8 8 24 24 24 1 1 1 1 3 3 3 3 7 7 7 7 8 8 8 8 12 12 12 12 8 8 8 10 10 10 14 14 14 7 7 7 11 11 11 14 14 14 2 2 2 7 7 7 14 14 14 2 2 2 8 8 8 14 14 14 10 10 10 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 6 6 6 11 11 11 15 15 15 5 5 5 6 6 6 15 15 15 5 5 5 9 9 9 15 15 15 1 1 1 9 9 9 16 16 16 6 6 6 12 12 12 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 17 17 17 5 5 5 12 12 12 17 17 17 4 4 4 11 11 11 17 17 17 2 2 2 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 1 1 1 5 5 5 20 20 20 8 8 8 9 9 9 21 21 21 2 2 25 25 26 26 38 38 24 24 29 29 24 24 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 3 7 24 3 7 24 3 7 24 4 6 16 4 6 16 4 6 16 3 10 19 3 10 19 3 10 19 4 10 20 4 10 20 4 10 20 6 7 23 6 7 23 6 7 23 10 11 14 10 11 14 10 11 14 6 11 18 6 11 18 6 11 18 9 10 19 9 10 19 9 10 19 5 6 23 5 6 23 5 6 23 25 26 27 38 25 26 27 38 25 26 27 38 25 26 27 38 25 26 27 38 6 12 18 6 12 18 6 12 18 1 9 19 1 9 19 1 9 19 4 9 21 4 9 21 4 9 21 4 6 22 4 6 22 4 6 22 1 12 16 1 12 16 1 12 16 7 12 17 7 12 17 7 12 17 1 8 20 1 8 20 1 8 20 3 8 21 3 8 21 3 8 21 3 7 22 3 7 22 3 7 22 7 11 17 7 11 17 7 11 17 8 10 20 8 10 20 8 10 20 2 7 23 2 7 23 2 7 23 2 3 18 2 3 18 2 3 18 3 10 22 3 10 22 3 10 22 1 2 23 1 2 23 1 2 23 4 10 22 4 10 22 4 10 22 1 5 23 1 5 23 1 5 23 4 5 20 4 5 20 4 5 20 4 11 21 4 11 21 4 11 21 3 11 21 3 11 21 3 11 21 6 7 22 6 7 22 6 7 22 28 29 28 29 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 -61.8286 -1.4678 140.1635 1.7982 62.1589 -156.2097 152.7443 -146.8949 -5.2635 63.6484 0.5691 -145.5994 -0.1867 -63.266 150.5655 -150.1482 146.7725 0.604 63.4999 0.3903 -146.1733 0.8952 -62.2144 151.222 -148.4515 148.4389 1.8752 -64.6088 -1.1289 147.4106 -0.2459 63.234 -148.2265 144.8894 -151.6307 -3.0912 64.3388 -0.5612 -145.2407 0.8459 -64.0541 151.2664 -144.9982 150.1018 5.4223 -1.803 61.8319 -152.7588 -62.1651 1.4698 146.8791 156.2092 -140.1559 5.2534 1.8928 -63.8394 143.2795 63.5384 -2.1937 -155.0749 -142.5149 151.7529 -1.1282 -61.7797 1.8304 150.0125 -1.8155 61.7946 -150.0233 148.2091 -148.1808 0.0013 63.8338 -1.8917 -143.2968 2.1832 -63.5423 155.0526 -151.7733 142.5011 1.096 -103.0556 159.7449 76.9444 -5.8561 102.9329 5.7334 -77.0671 -159.8676 33.4952 -63.7043 -146.5048 130.6947 179.9362 82.7367 -0.0638 -82.8643 -33.6092 -130.8087 146.3908 63.5903 -64.3552 0.5541 145.2355 -0.8636 64.0456 -151.273 144.9923 -150.0985 -5.4171 -0.8925 62.2226 -151.2236 -63.4965 -0.3814 146.1724 148.4356 -148.4493 -1.8955 64.6106 1.1413 -147.4214 0.2561 -63.2132 148.2241 -144.8839 151.6468 3.0841 -63.6526 -0.5732 145.5962 0.1789 63.2583 -150.5723 150.1638 -146.7568 -0.5874 -0.0915 61.818 -150.2867 -63.2715 -1.362 146.5333 148.9893 -149.1012 -1.2059 62.4192 0.9252 -148.3228 -0.9363 -62.4303 148.3216 -149.2496 149.2564 0.0084 -0.432 -63.7101 147.6054 62.9461 -0.3321 -149.0165 -148.2794 148.4425 -0.242 -62.9484 0.3339 149.0271 0.4327 63.715 -147.5918 148.265 -148.4527 0.2406 63.2747 1.3701 -146.5341 0.0951 -61.8094 150.2864 -148.9814 149.1141 1.2099 0.6021 62.8952 -146.6889 -62.4925 -0.1994 150.2165 147.0985 -150.6085 -0.1925 63.7731 0.1246 -148.0201 0.4687 -63.1798 148.6756 -146.879 149.4725 1.3278 -64.7554 0.8391 144.1942 -1.6763 63.9182 -152.7266 146.6276 -147.7779 -4.4227 -64.7441 1.1332 153.8041 -1.5894 64.2878 -143.0412 145.6454 -148.4773 4.1936 -62.893 0.1975 150.6117 -0.5977 62.4928 -147.093 146.6907 -150.2188 0.1955 -1.115 64.7465 -153.7882 -64.2757 1.5859 143.0511 148.4889 -145.6495 -4.1842 64.7569 1.6779 -146.6183 -0.861 -63.9399 147.7639 -144.1812 152.7398 4.4436 0.0044 -65.8809 147.8688 65.8991 0.0138 -146.2365 -147.8737 146.241 -0.0093 64.5021 0.8821 -147.0034 0.442 -63.1781 148.9364 -146.8155 149.5644 1.6789 -0.4486 63.1658 -148.9468 -64.5112 -0.8967 146.9906 146.8277 -149.5578 -1.6705 -0.0076 -64.0944 148.2573 64.0837 -0.0031 -147.6513 -148.2547 147.6585 0.0103 -63.7639 -0.4606 146.8821 -0.1196 63.1837 -149.4736 148.0197 -148.677 -1.3343 -91.1349 91.1151 88.8651 -88.8849 -173.9354 8.3146 -8.3345 173.9156 179.5724 1.2914 -2.6098 179.1091 -179.5687 -1.2628 2.6131 -179.081 0.7952 -178.6579 179.0694 -0.3838 -0.8017 178.6436 -179.1011 0.3443 1.0838 -179.3035 -179.4663 0.1464 -1.0806 179.3067 179.4774 -0.1353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1453 A 1251 A 2304 1453 7943.8707839839 38 1.00e+00 60 F Berny optimization. local minimum Step number 47 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00045 0.00362 0.01184 0.01474 0.01824 0.02025 0.02213 0.02225 0.02231 0.02240 0.02244 0.02250 0.02261 0.02342 0.02702 0.02791 0.02887 0.03128 0.03213 0.03310 0.03359 0.03499 0.03521 0.03748 0.03886 0.03924 0.03945 0.04129 0.04317 0.04407 0.04468 0.04498 0.04574 0.04605 0.04703 0.04735 0.04782 0.04835 0.04921 0.04973 0.04999 0.05034 0.05218 0.05659 0.05695 0.05881 0.06105 0.06210 0.08455 0.09264 0.09849 0.10145 0.10206 0.10517 0.10683 0.10748 0.10873 0.10893 0.11004 0.11153 0.11598 0.11728 0.11786 0.11835 0.11875 0.11880 0.11957 0.11971 0.11995 0.12056 0.12528 0.13435 0.14106 0.14437 0.14592 0.14681 0.14788 0.14842 0.15014 0.15131 0.15469 0.15648 0.15996 0.16000 0.16009 0.16024 0.16228 0.21995 0.22016 0.23619 0.25150 0.30534 0.34043 0.35700 0.35702 0.35719 0.36162 0.36211 0.37204 0.39151 0.41753 0.42905 0.46279 0.46964 0.47385 0.47977 0.48275 -3.49426080e-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 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 3.29263 3.35497 3.40425 3.35917 3.38830 4.10057 3.28862 3.28840 3.29265 3.29016 4.03398 3.40143 3.38810 3.36437 3.35801 4.10410 3.37563 3.37875 3.37711 3.37569 3.37883 4.09045 3.38446 3.38758 3.36478 4.08945 3.36793 3.38839 3.35722 4.09133 3.36853 3.39958 4.09952 3.36052 3.35555 4.09941 3.38781 4.08861 3.38457 4.08979 4.09103 4.10290 2.04651 2.04474 2.82207 2.23286 2.63341 2.63323 2.62133 2.04348 2.62135 2.04346 2.62824 2.04358 2.62790 2.04354 2.04452 1.83746 1.83488 2.11045 1.88601 2.18018 1.88501 2.10074 1.89058 2.17665 2.10304 1.97529 1.97624 2.19957 1.97774 2.01348 1.97717 1.90555 1.97558 2.19826 2.01482 1.83476 1.83290 2.13298 1.88695 1.88853 2.10751 1.88447 2.10961 2.16295 2.16391 1.89457 1.89265 2.11895 1.89157 1.89260 2.12070 1.89164 2.12001 2.11900 2.12068 1.87942 1.88649 2.10938 1.87971 2.14496 1.88495 2.13201 1.88858 2.12756 2.11111 1.88297 1.88151 2.13871 1.89379 1.88513 2.12560 2.11142 1.89004 2.12851 2.11253 1.82934 1.82885 2.15578 1.88069 1.88187 2.11899 2.14995 1.88086 2.15001 2.11876 1.88418 1.88485 2.10261 1.83434 1.83667 2.11574 1.89004 2.10568 2.17273 2.17711 1.87711 1.89011 2.10960 1.87734 2.14680 1.89059 1.88472 2.12917 2.10948 2.12964 1.87999 1.88859 2.11110 1.87993 2.14439 1.88691 2.10962 1.88493 2.12791 2.13131 1.88129 1.89004 2.11220 1.88269 2.13922 1.88503 2.12875 1.89375 2.11118 2.12577 1.88401 1.88676 2.10943 1.83454 1.83287 2.13274 1.88887 2.16291 2.16455 2.10763 1.62542 1.54825 2.27609 0.60827 1.96720 2.00040 1.87683 1.98777 1.93198 1.67415 2.09448 2.09384 2.09454 2.09323 2.08590 2.10394 2.09265 2.08495 2.10543 2.09443 2.09103 2.09767 2.09511 2.09036 2.09764 2.09626 2.09329 2.09361 -1.14402 0.05123 2.47650 -0.04365 1.15161 -2.70632 2.54237 -2.54557 -0.12031 1.07620 -0.02965 -2.61147 -0.00011 -1.10596 2.59541 -2.63843 2.53891 -0.04291 1.10447 0.00028 -2.65971 -0.00034 -1.10454 2.51866 -2.51326 2.66573 0.00574 -1.08145 0.02261 2.60610 -0.00303 1.10103 -2.59866 2.64305 -2.53607 0.04742 1.10208 -0.00134 -2.53733 0.00163 -1.10179 2.64541 -2.66917 2.51060 -0.02539 0.04628 1.14328 -2.54741 -1.14297 -0.04596 2.54653 2.76273 -2.42345 0.16904 -0.05094 -1.14523 2.54387 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0.00006 0.00002 0.00001 0.00003 0.00004 0.00002 0.00005 0.00005 -0.00010 -0.00007 -0.00007 -0.00000 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 0.00006 0.00005 0.00005 -0.00014 -0.00010 -0.00027 0.00023 -0.00015 -0.00010 -0.00027 0.00023 -0.00019 -0.00014 -0.00031 0.00019 -0.00009 -0.00005 -0.00021 0.00028 -0.00021 -0.00016 -0.00033 0.00017 0.00003 0.00003 0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00005 -0.00005 0.00007 -0.00004 -0.00004 0.00008 0.00002 0.00002 0.00014 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00003 0.00003 0.00004 0.00006 -0.00003 -0.00003 0.00000 0.00001 -0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00004 -0.00004 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00002 0.00002 -0.00005 -0.00005 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00003 0.00005 0.00002 -0.00000 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00002 -0.00002 0.00003 0.00003 -0.00002 0.00004 0.00002 0.00000 0.00004 0.00001 -0.00000 0.00003 0.00002 0.00001 0.00004 -0.00001 0.00002 -0.00005 -0.00001 0.00001 -0.00005 -0.00001 0.00001 -0.00005 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00003 0.00004 0.00001 -0.00000 -0.00004 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00006 -0.00001 -0.00001 -0.00003 0.00004 0.00005 0.00002 -0.00008 -0.00007 -0.00010 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 0.00002 0.00002 0.00004 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00004 0.00005 0.00005 -0.00002 0.00002 0.00004 -0.00001 0.00002 0.00004 -0.00003 0.00001 0.00003 0.00025 0.00027 -0.00001 0.00001 0.00009 0.00010 -0.00007 -0.00005 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 3.29268 3.35499 3.40425 3.35916 3.38829 4.10058 3.28847 3.28829 3.29268 3.29020 4.03474 3.40135 3.38809 3.36442 3.35802 4.10410 3.37563 3.37875 3.37713 3.37573 3.37885 4.09044 3.38450 3.38759 3.36479 4.08943 3.36798 3.38837 3.35721 4.09132 3.36848 3.39959 4.09954 3.36052 3.35549 4.09943 3.38785 4.08860 3.38457 4.08979 4.09105 4.10291 2.04652 2.04474 2.82199 2.23293 2.63342 2.63324 2.62133 2.04348 2.62135 2.04346 2.62824 2.04358 2.62790 2.04354 2.04452 1.83747 1.83488 2.11048 1.88602 2.18013 1.88502 2.10077 1.89059 2.17663 2.10303 1.97532 1.97625 2.19950 1.97777 2.01353 1.97719 1.90558 1.97555 2.19827 2.01478 1.83477 1.83289 2.13300 1.88697 1.88853 2.10753 1.88444 2.10961 2.16292 2.16391 1.89457 1.89264 2.11897 1.89157 1.89259 2.12073 1.89163 2.11998 2.11898 2.12070 1.87940 1.88647 2.10940 1.87969 2.14497 1.88495 2.13202 1.88857 2.12756 2.11112 1.88295 1.88150 2.13871 1.89378 1.88513 2.12560 2.11144 1.89001 2.12852 2.11254 1.82935 1.82884 2.15578 1.88071 1.88188 2.11902 2.14992 1.88085 2.15003 2.11872 1.88416 1.88486 2.10256 1.83435 1.83666 2.11568 1.89008 2.10568 2.17275 2.17718 1.87710 1.89008 2.10960 1.87732 2.14684 1.89060 1.88472 2.12919 2.10944 2.12963 1.87998 1.88858 2.11112 1.87993 2.14439 1.88691 2.10961 1.88492 2.12790 2.13133 1.88131 1.89006 2.11222 1.88271 2.13918 1.88505 2.12873 1.89376 2.11121 2.12574 1.88401 1.88674 2.10941 1.83456 1.83285 2.13274 1.88889 2.16289 2.16457 2.10765 1.62525 1.54836 2.27599 0.60797 1.96715 2.00049 1.87678 1.98785 1.93175 1.67431 2.09452 2.09380 2.09454 2.09322 2.08590 2.10395 2.09266 2.08495 2.10543 2.09444 2.09104 2.09765 2.09510 2.09036 2.09765 2.09626 2.09328 2.09361 -1.14404 0.05125 2.47647 -0.04366 1.15162 -2.70634 2.54237 -2.54553 -0.12031 1.07618 -0.02965 -2.61147 -0.00014 -1.10597 2.59540 -2.63844 2.53891 -0.04291 1.10453 0.00031 -2.65975 -0.00029 -1.10451 2.51861 -2.51324 2.66572 0.00566 -1.08143 0.02262 2.60606 -0.00300 1.10105 -2.59870 2.64302 -2.53611 0.04733 1.10206 -0.00137 -2.53733 0.00160 -1.10183 2.64540 -2.66913 2.51062 -0.02534 0.04629 1.14328 -2.54739 -1.14295 -0.04596 2.54656 2.76272 -2.42347 0.16904 -0.05096 -1.14524 2.54382 1.14425 0.04997 -2.54416 -2.59537 2.59353 -0.00059 -1.15055 -0.05065 2.54706 0.04401 1.14392 -2.54156 2.70772 -2.47556 0.12215 1.14313 0.04612 -2.54720 -0.04646 -1.14347 2.54640 -2.76312 2.42306 -0.17026 -1.38811 2.92853 0.81907 0.64925 2.24144 0.27489 -1.83457 -2.00439 1.06043 -0.90612 -3.01557 3.09779 -2.77416 1.54247 -0.56698 -0.73681 -0.11974 -2.08629 2.08744 1.91762 -1.09865 -0.00268 2.56077 0.00200 1.09797 -2.62176 2.64730 -2.53992 0.02353 0.00184 1.10128 -2.51574 -1.10144 -0.00199 2.66417 2.53822 -2.64552 0.02064 1.07562 -0.02952 -2.60946 -0.00008 -1.10522 2.59803 -2.62594 2.55211 -0.02783 -1.07918 0.02645 2.61223 -0.00034 1.10529 -2.59212 2.62399 -2.55357 0.03222 -0.00008 1.11535 -2.58197 -1.11343 0.00200 2.58787 2.58475 -2.58300 0.00287 1.11736 -0.00230 -2.58392 0.00312 -1.11654 2.58502 -2.58121 2.58231 0.00068 0.00328 -1.11713 2.58464 1.11664 -0.00376 -2.58518 -2.58161 2.58117 -0.00025 -1.11523 0.00027 2.58254 -0.00187 1.11363 -2.58728 2.58313 -2.58456 -0.00228 1.11673 -0.00325 -2.58504 0.00254 -1.11744 2.58395 -2.58211 2.58109 -0.00070 0.00004 1.10541 -2.57910 -1.10292 0.00245 2.60113 2.57309 -2.60473 -0.00605 1.09742 -0.00392 -2.61019 -0.00404 -1.10539 2.57153 -2.57694 2.60490 -0.00137 -1.07572 0.00001 2.62677 0.02941 1.10515 -2.55128 2.60868 -2.59877 0.02799 -1.07672 -0.00314 2.60935 0.02956 1.10314 -2.56756 2.61412 -2.59549 0.01700 -1.10568 -0.00004 2.59806 0.00026 1.10590 -2.57919 2.57993 -2.59762 0.00048 0.00043 1.07888 -2.62386 -1.10528 -0.02684 2.55361 2.59211 -2.61263 -0.03218 1.07767 -0.02856 -2.61300 0.00323 -1.10300 2.59574 -2.60909 2.56787 -0.01657 0.00250 -1.09789 2.53919 1.09838 -0.00201 -2.64812 -2.56107 2.62173 -0.02438 1.08119 -0.02302 -2.60620 0.00354 -1.10067 2.59934 -2.63994 2.53903 -0.04414 -0.00035 1.10568 -2.59596 -1.07634 0.02970 2.61124 2.63396 -2.54319 0.03836 0.00436 -1.09746 2.57779 1.10571 0.00390 -2.60404 -2.57137 2.61000 0.00207 -1.10579 -0.00071 2.57818 -0.00238 1.10269 -2.60160 2.60428 -2.57383 0.00506 -1.60917 1.50526 0.44944 -2.71931 2.75108 -0.41767 -1.51196 1.60248 3.13261 0.00703 0.01818 -3.10739 -3.13333 -0.01005 -0.01890 3.10439 -0.00840 -3.13899 3.11700 -0.01358 0.00984 3.13866 -3.11323 0.01559 -0.00066 -3.13426 3.12989 -0.00371 -0.00006 3.13353 -3.12883 0.00476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.001039 0.000149 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.746939e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 24 24 24 24 27 27 28 28 29 29 30 30 32 32 34 2 5 8 9 12 13 3 7 8 12 24 7 8 10 11 14 5 6 9 10 11 15 6 9 12 16 7 11 12 17 11 12 18 9 10 19 10 20 11 21 22 23 25 26 27 38 28 29 30 31 32 33 34 35 34 36 37 1.7424 1.7754 1.8015 1.7776 1.793 2.1699 1.7403 1.7401 1.7424 1.7411 2.1347 1.8 1.7929 1.7803 1.777 2.1718 1.7863 1.788 1.7871 1.7863 1.788 2.1646 1.791 1.7926 1.7806 2.164 1.7822 1.7931 1.7766 2.165 1.7825 1.799 2.1694 1.7783 1.7757 2.1693 1.7928 2.1636 1.791 2.1642 2.1649 2.1712 1.083 1.082 1.4934 1.1816 1.3935 1.3934 1.3872 1.0814 1.3872 1.0814 1.3908 1.0814 1.3906 1.0814 1.0819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 2 2 2 2 25 25 25 26 26 27 24 24 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 24 24 24 24 24 24 24 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 5 9 13 8 13 12 13 12 13 13 3 7 24 12 24 8 24 12 24 24 10 11 14 8 10 14 11 14 14 14 10 11 15 9 10 15 11 15 15 15 4 6 16 12 16 9 16 12 16 16 7 12 17 7 11 17 17 12 17 17 6 11 18 6 12 18 18 12 18 18 3 10 19 9 10 19 9 19 19 19 4 10 20 8 20 8 10 20 20 20 4 9 21 8 21 11 21 11 21 21 4 6 22 7 22 10 22 10 22 22 6 7 23 5 6 23 7 23 23 23 25 26 27 38 26 27 38 27 38 38 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 105.2786 105.1309 120.9196 108.0605 124.9152 108.0031 120.3638 108.3222 124.713 120.4954 113.176 113.2302 126.0259 113.3163 115.364 113.2836 109.1802 113.1922 125.9511 115.4404 105.1242 105.0175 122.2108 108.1142 108.2049 120.7515 107.9719 120.872 123.9279 123.9829 108.5509 108.4407 121.4071 108.3787 108.4381 121.5072 108.3831 121.4674 121.41 121.5062 107.6829 108.0881 120.8587 107.6994 122.8972 107.9999 122.1553 108.2077 121.9 120.9578 107.886 107.8025 122.5392 108.5062 108.01 121.7878 120.9752 108.2912 121.9546 121.0388 104.8132 104.7852 123.5174 107.7554 107.8232 121.4092 123.1832 107.7655 123.1863 121.3959 107.9558 107.9938 120.4705 105.1 105.2337 121.2229 108.2913 120.6469 124.4881 124.7392 107.5507 108.2955 120.8709 107.5634 123.0027 108.3226 107.9867 121.9922 120.8641 122.0195 107.7153 108.208 120.957 107.7119 122.8645 108.1122 120.8726 107.9985 121.9204 122.1151 107.7898 108.2916 121.0203 107.87 122.5685 108.0044 121.9682 108.5041 120.9617 121.7979 107.9455 108.1035 120.8615 105.1115 105.0155 122.1971 108.2241 123.9255 124.0198 120.7583 93.1299 88.7084 130.4105 34.8516 112.7121 114.6146 107.5347 113.8911 110.6944 95.9215 120.0048 119.9685 120.0084 119.9331 119.5134 120.547 119.9003 119.459 120.6323 120.0021 119.8074 120.1875 120.0409 119.7689 120.1862 120.1067 119.9369 119.9549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 5 5 5 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 5 5 5 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 1 1 1 12 12 12 24 24 24 1 1 1 8 8 8 24 24 24 7 7 7 12 12 12 24 24 24 3 3 3 8 8 8 24 24 24 1 1 1 1 3 3 3 3 7 7 7 7 8 8 8 8 12 12 12 12 8 8 8 10 10 10 14 14 14 7 7 7 11 11 11 14 14 14 2 2 2 7 7 7 14 14 14 2 2 2 8 8 8 14 14 14 10 10 10 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 6 6 6 11 11 11 15 15 15 5 5 5 6 6 6 15 15 15 5 5 5 9 9 9 15 15 15 1 1 1 9 9 9 16 16 16 6 6 6 12 12 12 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 17 17 17 5 5 5 12 12 12 17 17 17 4 4 4 11 11 11 17 17 17 2 2 2 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 1 1 1 5 5 5 20 20 20 8 8 8 9 9 9 21 21 21 2 2 25 25 26 26 38 38 24 24 29 29 24 24 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 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 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10 22 1 2 23 1 2 23 1 2 23 4 10 22 4 10 22 4 10 22 1 5 23 1 5 23 1 5 23 4 5 20 4 5 20 4 5 20 4 11 21 4 11 21 4 11 21 3 11 21 3 11 21 3 11 21 6 7 22 6 7 22 6 7 22 28 29 28 29 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 -65.5473 2.9355 141.8927 -2.5007 65.9821 -155.0607 145.6669 -145.8503 -6.8931 61.6617 -1.6988 -149.626 -0.0064 -63.3668 148.706 -151.1708 145.4687 -2.4585 63.2817 0.0159 -152.3899 -0.0195 -63.2853 144.3089 -143.9993 152.7349 0.3291 -61.9624 1.2955 149.3187 -0.1736 63.0843 -148.8925 151.4358 -145.3063 2.7168 63.1444 -0.0765 -145.3781 0.0932 -63.1277 151.5707 -152.932 143.847 -1.4545 2.6516 65.5054 -145.9559 -65.4872 -2.6334 145.9053 158.293 -138.8532 9.6855 -2.9189 -65.6171 145.7529 65.5621 2.864 -145.7661 -148.707 148.5949 -0.0352 -65.9221 -2.9037 145.9337 2.5205 65.5389 -145.6236 155.1465 -141.835 7.0024 65.4964 2.6432 -145.9429 -2.6605 -65.5137 145.9002 -158.3186 138.8282 -9.7579 -79.5248 167.7978 46.9446 37.186 128.4333 15.7558 -105.0974 -114.856 60.769 -51.9084 -172.7616 177.4797 -158.9428 88.3797 -32.4735 -42.2321 -6.8488 -119.5262 119.6206 109.8619 -62.9499 -0.155 146.7205 0.1143 62.9092 -150.2153 151.6801 -145.525 1.3505 0.108 63.1015 -144.1455 -63.1053 -0.1118 152.6412 145.4283 -151.5781 1.1748 61.6291 -1.6911 -149.5111 -0.0038 -63.3241 148.8559 -150.455 146.2248 -1.5952 -61.8324 1.5149 149.6678 -0.0212 63.3261 -148.521 150.3457 -146.307 1.8459 -0.0055 63.9051 -147.9354 -63.7967 0.114 148.2734 148.0963 -147.9931 0.1664 64.0208 -0.1318 -148.0478 0.1793 -63.9733 148.1107 -147.8929 147.9544 0.0384 0.1888 -64.006 148.0873 63.9806 -0.2142 -148.1209 -147.9126 147.8926 -0.0142 -63.8982 0.0154 147.9701 -0.1081 63.8054 -148.2398 148.0011 -148.0853 -0.1305 63.9845 -0.1864 -148.1108 0.1458 -64.0251 148.0505 -147.9462 147.8829 -0.0415 0.0025 63.337 -147.7702 -63.1934 0.141 149.0338 147.4268 -149.2388 -0.346 62.8793 -0.2248 -149.5513 -0.2311 -63.3352 147.3383 -147.6466 149.2493 -0.0772 -61.6359 0.0015 150.5007 1.684 63.3214 -146.1794 149.4649 -148.8977 1.6015 -61.6925 -0.1802 149.5022 1.6933 63.2056 -147.1121 149.7766 -148.7111 0.9713 -63.3501 -0.0033 148.8602 0.0157 63.3626 -147.7739 147.8197 -148.8334 0.0301 0.0241 61.8137 -150.3367 -63.3285 -1.5389 146.3107 148.5165 -149.6938 -1.8442 61.7451 -1.6361 -149.7144 0.1858 -63.1955 148.7263 -149.4923 147.1264 -0.9518 0.1429 -62.9043 145.4871 62.9308 -0.1164 -151.725 -146.7379 150.2149 -1.3937 61.9481 -1.3187 -149.3225 0.2006 -63.0662 148.93 -151.253 145.4802 -2.5236 -0.0192 63.352 -148.7377 -61.6677 1.7035 149.6137 150.914 -145.7148 2.1954 0.25 -62.8799 147.6967 63.3528 0.2228 -149.2005 -147.3309 149.5391 0.1158 -63.356 -0.0419 147.7166 -0.1357 63.1783 -149.0631 149.2156 -147.4704 0.2882 -92.2134 86.2296 25.7515 -155.8054 157.6204 -23.9366 -86.6251 91.8179 179.4835 0.4014 1.0411 -178.041 -179.5252 -0.5746 -1.0823 177.8684 -0.4809 -179.8502 178.5916 -0.7777 0.5637 179.8323 -178.3744 0.8942 -0.0377 -179.58 179.3292 -0.2131 -0.0039 179.5383 -179.2694 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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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1609.75607 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2.47040 2.47635 2.47965 2.48201 2.49591 2.49988 2.50792 2.52268 2.52538 2.52730 2.53650 2.54683 2.54943 2.55295 2.58756 2.60148 2.60590 2.62038 2.63325 2.64526 2.66200 2.67223 2.67514 2.68635 2.69445 2.69601 2.70644 2.71227 2.71755 2.72333 2.73291 2.73651 2.74562 2.74871 2.75151 2.75262 2.75665 2.76540 2.77062 2.77604 2.77922 2.78173 2.78692 2.80266 2.80848 2.80941 2.81904 2.82805 2.83268 2.84384 2.84938 2.85781 2.86407 2.86696 2.87241 2.87808 2.88082 2.88451 2.90808 2.91186 2.91366 2.91624 2.91987 2.92244 2.93867 2.94366 2.95187 2.95446 2.96621 2.97769 2.98037 2.98276 3.00520 3.01049 3.01815 3.02807 3.03254 3.03781 3.04042 3.05346 3.05541 3.05694 3.05880 3.06466 3.06739 3.06830 3.07461 3.07997 3.08398 3.09008 3.09527 3.09923 3.10519 3.10802 3.10979 3.11261 3.11694 3.11923 3.12618 3.13149 3.13626 3.14602 3.15388 3.16038 3.16273 3.16335 3.16548 3.16780 3.16809 3.16916 3.17107 3.17463 3.17742 3.17828 3.17920 3.18229 3.18578 3.18998 3.19206 3.19263 3.19427 3.19748 3.20267 3.20397 3.20449 3.20794 3.20865 3.21495 3.21695 3.21942 3.22088 3.22333 3.23009 3.23315 3.23472 3.23848 3.24160 3.24333 3.24543 3.24796 3.25241 3.25380 3.25602 3.25647 3.26141 3.26556 3.26881 3.27649 3.27709 3.28900 3.28998 3.29612 3.30085 3.30480 3.30744 3.31058 3.31499 3.32014 3.32155 3.32391 3.32597 3.32915 3.33127 3.33270 3.33735 3.33859 3.34212 3.34510 3.34655 3.34888 3.34971 3.34996 3.35286 3.35613 3.35933 3.36160 3.36480 3.37248 3.38255 3.38534 3.39661 3.40207 3.40556 3.41372 3.41637 3.42128 3.42953 3.43259 3.43855 3.44450 3.44498 3.44958 3.45324 3.45981 3.46186 3.46787 3.47531 3.48038 3.48696 3.50435 3.50660 3.51015 3.51179 3.51666 3.51793 3.52422 3.52799 3.52924 3.53205 3.54082 3.54493 3.54807 3.55239 3.56286 3.56553 3.56723 3.57194 3.57854 3.58001 3.59185 3.59726 3.59924 3.61406 3.62727 3.63271 3.63897 3.64179 3.64551 3.64777 3.64926 3.65281 3.65983 3.66036 3.67983 3.69039 3.69576 3.70243 3.71109 3.71451 3.72249 3.72355 3.72493 3.73043 3.73222 3.74915 3.75425 3.76274 3.76623 3.77482 3.79202 3.80746 3.82596 3.83285 3.83498 3.83781 3.84807 3.85462 3.86480 3.86649 3.87656 3.88219 3.88564 3.88848 3.89981 3.90535 3.90948 3.91842 3.94729 3.95463 3.97386 3.98426 3.99758 4.00019 4.02177 4.03082 4.03232 4.05300 4.06764 4.07542 4.08151 4.13189 4.13530 4.16373 4.17022 4.18762 4.20758 4.22723 4.25141 4.25877 4.28826 4.29345 4.29937 4.31430 4.32391 4.32599 4.34720 4.36905 4.37322 4.38192 4.38420 4.40934 4.41201 4.47947 4.50743 4.55985 4.58523 4.60033 4.64405 4.67423 4.70281 4.70752 4.73342 4.73851 4.75848 4.77696 4.79149 4.80582 4.80802 4.80898 4.81458 4.83005 4.83572 4.83876 4.83985 4.84518 4.84710 4.85409 4.87462 4.94515 4.95801 4.97277 4.99230 4.99474 5.02634 5.04874 5.05181 5.07470 5.10389 5.16054 5.19542 5.24518 5.24992 5.27309 5.34666 5.36357 5.39728 5.41211 5.42147 5.48392 5.50456 5.52040 5.59263 5.60597 5.62938 5.64944 5.67245 5.74756 5.79327 5.79800 5.93311 6.02062 6.13552 6.14091 6.26322 6.76771 14.76868 14.76934 14.77075 14.77994 14.78312 14.82820 14.83542 14.84679 14.89212 14.91914 15.05145 15.49211 22.82841 23.18073 23.25141 23.31722 23.34000 23.82648 24.18129 34.73341 34.73713 34.74474 34.75001 34.75273 34.77281 34.77824 34.78082 34.78347 34.78914 34.79218 34.79467 34.79729 34.79996 34.80743 34.81402 34.81916 34.82641 34.83371 34.88991 34.89335 34.89426 35.00957 35.01857 35.02145 35.03151 35.03260 35.03863 35.06050 35.07628 35.08125 35.08546 35.09110 43.15654 43.19261 43.19428 43.20608 43.21066 43.21305 43.21474 43.21807 43.24240 43.25209 43.25482 117.99044 117.99557 117.99741 118.00274 118.00479 118.00739 118.00948 118.01019 118.01702 118.01807 118.01938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 B B B B B B B B B B B B I I I I I I I I I I I C H H C C C C H C H C H H H H 0.023123 -0.040853 0.044238 -0.005211 -0.088736 -0.078284 -0.005260 0.091573 -0.097985 -0.096792 -0.076749 0.025628 -0.070724 -0.083628 -0.091982 -0.087108 -0.087986 -0.077929 -0.066993 -0.085092 -0.087332 -0.087493 -0.086430 -0.022283 0.147832 0.138365 0.003098 -0.171595 -0.163739 -0.116175 0.143225 -0.111098 0.143514 -0.121043 0.124494 0.125272 0.120327 -0.022190 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4112 -0.0772 2.2803 7.7545 -421.7579 -443.6531 -446.5802 -0.4055 5.6726 -0.5217 15.5725 -6.3227 -9.2498 -0.4055 5.6726 -0.5217 -89.3576 2.2750 -61.8436 -52.1046 -1.6427 -18.4265 -85.4067 -0.3087 -15.6622 -2.9364 -16129.8148 -11085.0903 -10838.6274 -6.4608 -399.2028 8.0124 1.0101 -311.6048 4.8592 -4546.7483 -4767.2461 -3658.8757 -15.2310 -72.1956 -1.0076 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -3846.6557831 1.961E-9 9.201E-6 9.2211022,-5.3582878,-3.8628144,-0.1388482,-7.3162993,-1.3665452 C01 [X(C7H8B12I11)] 2.6837511 -0.0562104 -1.4498185 0.000005474 0.000006045 -0.000000388 -0.000001698 -0.000035697 -0.000006690 -0.000002914 0.000040139 -0.000009643 -0.000009612 0.000003161 -0.000004742 0.000005340 0.000013665 -0.000006603 0.000003620 -0.000013519 0.000018293 -0.000002406 -0.000013570 0.000021395 -0.000004542 -0.000010997 0.000000675 0.000008011 0.000017847 0.000013890 -0.000001677 -0.000019366 -0.000000306 0.000008030 0.000000918 -0.000009724 -0.000014396 0.000015684 -0.000005231 -0.000001974 0.000001498 0.000000612 -0.000001954 -0.000001735 0.000005195 0.000002323 0.000002307 0.000003870 -0.000000178 -0.000000199 0.000001047 0.000000143 0.000004894 -0.000002043 -0.000000609 0.000002022 -0.000001582 0.000001510 0.000004678 0.000001153 0.000002220 -0.000000194 0.000000274 -0.000000784 0.000005251 0.000003677 -0.000003876 0.000003695 0.000005614 0.000002851 0.000001325 -0.000000206 0.000041082 0.000000534 -0.000001734 -0.000009649 -0.000007053 -0.000001750 -0.000005138 -0.000004350 -0.000005454 -0.000008874 0.000016264 -0.000013194 -0.000004411 -0.000008171 0.000001920 0.000005881 -0.000007237 0.000000609 0.000005622 -0.000004918 -0.000001207 0.000001975 -0.000001951 -0.000001598 -0.000005562 -0.000006639 -0.000001117 -0.000000592 -0.000001649 -0.000001576 -0.000000393 0.000002272 -0.000004274 0.000000163 -0.000002486 -0.000002959 -0.000000529 -0.000001927 -0.000000973 -0.000000477 -0.000002296 -0.000002273 -0.000011999 0.000001754 0.000007045 1609.75607 AuxInfo=1/0/N:34,30,32,28,29,24,27,4,5,6,9,11,10,12,1,7,8,3,2,15,16,17,20,22,21,23,13,18,19,14,38/E:(2,3)(4,5)(9,10,11,12,13)(14,15,16,17,18)(21,22,23,24,25)(26,27,28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,31.2/rA:38nB6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIICHHC3C3C3C3HC3HC3HHHH2/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;;s24;s24;s24;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s2s24;/rC:.7953,1.317,.1317;1.0548,-.1164,-.8243;.4795,-1.5669,-.054;-1.6241,.0622,1.0491;-.9677,1.5045,.2246;-1.718,.1893,-.7319;-.4207,-.8194,-1.4217;1.2315,-.2511,.9038;-.0665,.7574,1.5823;-.2663,-1.0204,1.4675;-1.2844,-1.3717,.0365;-.2242,.9647,-1.3006;2.2183,2.9547,.0946;1.4782,-3.4803,-.2957;-3.3963,.1791,2.2865;-1.8681,3.4653,.3913;-3.5904,.4684,-1.7824;-.5827,-1.8105,-3.3447;3.1804,-.523,1.8171;.1867,1.7631,3.4811;-.2719,-2.287,3.2224;-2.6019,-3.0882,-.0326;-.0966,2.1916,-3.0873;2.6014,-.3995,-2.2682;2.0758,.1639,-3.0292;2.3581,-1.4537,-2.2861;4.0657,-.1181,-2.1861;4.5642,1.111,-2.6136;4.9291,-1.0726,-1.6519;5.9232,1.3748,-2.5267;3.8828,1.8578,-2.9974;6.2877,-.8058,-1.5673;4.5281,-2.0097,-1.291;6.7856,.4169,-2.0041;6.3075,2.3303,-2.8568;6.9554,-1.5469,-1.1498;7.8445,.6264,-1.9305;2.3273,.0746,-1.2212; Gaussian 16 GINC-PAUL07 MY119NOKO Title ES64L-G16RevC.02 108 C1[X(C7H8B12I11)] RB3LYP def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1609.75607 AuxInfo=1/0/N:34,30,32,28,29,24,27,4,5,6,9,11,10,12,1,7,8,3,2,15,16,17,20,22,21,23,13,18,19,14,38/E:(2,3)(4,5)(9,10,11,12,13)(14,15,16,17,18)(21,22,23,24,25)(26,27,28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,31.2/rA:38nB6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIICHHC3C3C3C3HC3HC3HHHH2/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;;s24;s24;s24;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s2s24;/rC:.7953,1.317,.1317;1.0548,-.1164,-.8243;.4795,-1.5669,-.054;-1.6241,.0622,1.0491;-.9677,1.5045,.2246;-1.718,.1893,-.7319;-.4207,-.8194,-1.4217;1.2315,-.2511,.9038;-.0665,.7574,1.5823;-.2663,-1.0204,1.4675;-1.2844,-1.3717,.0365;-.2242,.9647,-1.3006;2.2183,2.9547,.0946;1.4782,-3.4803,-.2957;-3.3963,.1791,2.2865;-1.8681,3.4653,.3913;-3.5904,.4684,-1.7824;-.5827,-1.8105,-3.3447;3.1804,-.523,1.8171;.1867,1.7631,3.4811;-.2719,-2.287,3.2224;-2.6019,-3.0882,-.0326;-.0966,2.1916,-3.0873;2.6014,-.3995,-2.2682;2.0758,.1639,-3.0292;2.3581,-1.4537,-2.2861;4.0657,-.1181,-2.1861;4.5642,1.111,-2.6136;4.9291,-1.0726,-1.6519;5.9232,1.3748,-2.5267;3.8828,1.8578,-2.9974;6.2877,-.8058,-1.5673;4.5281,-2.0097,-1.291;6.7856,.4169,-2.0041;6.3075,2.3303,-2.8568;6.9554,-1.5469,-1.1498;7.8445,.6264,-1.9305;2.3273,.0746,-1.2212; Title Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 24 24 24 24 27 27 28 28 29 29 30 30 32 32 34 2 5 8 9 12 13 3 7 8 12 24 7 8 10 11 14 5 6 9 10 11 15 6 9 12 16 7 11 12 17 11 12 18 9 10 19 10 20 11 21 22 23 25 26 27 38 28 29 30 31 32 33 34 35 34 36 37 1.7424 1.7754 1.8015 1.7776 1.793 2.1699 1.7403 1.7401 1.7424 1.7411 2.1347 1.8 1.7929 1.7803 1.777 2.1718 1.7863 1.788 1.7871 1.7863 1.788 2.1646 1.791 1.7926 1.7806 2.164 1.7822 1.7931 1.7766 2.165 1.7825 1.799 2.1694 1.7783 1.7757 2.1693 1.7928 2.1636 1.791 2.1642 2.1649 2.1712 1.083 1.082 1.4934 1.1816 1.3935 1.3934 1.3872 1.0814 1.3872 1.0814 1.3908 1.0814 1.3906 1.0814 1.0819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 2 2 2 2 25 25 25 26 26 27 24 24 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 24 24 24 24 24 24 24 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 5 9 13 8 13 12 13 12 13 13 3 7 24 12 24 8 24 12 24 24 10 11 14 8 10 14 11 14 14 14 10 11 15 9 10 15 11 15 15 15 4 6 16 12 16 9 16 12 16 16 7 12 17 7 11 17 17 12 17 17 6 11 18 6 12 18 18 12 18 18 3 10 19 9 10 19 9 19 19 19 4 10 20 8 20 8 10 20 20 20 4 9 21 8 21 11 21 11 21 21 4 6 22 7 22 10 22 10 22 22 6 7 23 5 6 23 7 23 23 23 25 26 27 38 26 27 38 27 38 38 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 105.2786 105.1309 120.9196 108.0605 124.9152 108.0031 120.3638 108.3222 124.713 120.4954 113.176 113.2302 126.0259 113.3163 115.364 113.2836 109.1802 113.1922 125.9511 115.4404 105.1242 105.0175 122.2108 108.1142 108.2049 120.7515 107.9719 120.872 123.9279 123.9829 108.5509 108.4407 121.4071 108.3787 108.4381 121.5072 108.3831 121.4674 121.41 121.5062 107.6829 108.0881 120.8587 107.6994 122.8972 107.9999 122.1553 108.2077 121.9 120.9578 107.886 107.8025 122.5392 108.5062 108.01 121.7878 120.9752 108.2912 121.9546 121.0388 104.8132 104.7852 123.5174 107.7554 107.8232 121.4092 123.1832 107.7655 123.1863 121.3959 107.9558 107.9938 120.4705 105.1 105.2337 121.2229 108.2913 120.6469 124.4881 124.7392 107.5507 108.2955 120.8709 107.5634 123.0027 108.3226 107.9867 121.9922 120.8641 122.0195 107.7153 108.208 120.957 107.7119 122.8645 108.1122 120.8726 107.9985 121.9204 122.1151 107.7898 108.2916 121.0203 107.87 122.5685 108.0044 121.9682 108.5041 120.9617 121.7979 107.9455 108.1035 120.8615 105.1115 105.0155 122.1971 108.2241 123.9255 124.0198 120.7583 93.1299 88.7084 130.4105 34.8516 112.7121 114.6146 107.5347 113.8911 110.6944 95.9215 120.0048 119.9685 120.0084 119.9331 119.5134 120.547 119.9003 119.459 120.6323 120.0021 119.8074 120.1875 120.0409 119.7689 120.1862 120.1067 119.9369 119.9549 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 5 5 5 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 5 5 5 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 1 1 1 12 12 12 24 24 24 1 1 1 8 8 8 24 24 24 7 7 7 12 12 12 24 24 24 3 3 3 8 8 8 24 24 24 1 1 1 1 3 3 3 3 7 7 7 7 8 8 8 8 12 12 12 12 8 8 8 10 10 10 14 14 14 7 7 7 11 11 11 14 14 14 2 2 2 7 7 7 14 14 14 2 2 2 8 8 8 14 14 14 10 10 10 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 6 6 6 11 11 11 15 15 15 5 5 5 6 6 6 15 15 15 5 5 5 9 9 9 15 15 15 1 1 1 9 9 9 16 16 16 6 6 6 12 12 12 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 17 17 17 5 5 5 12 12 12 17 17 17 4 4 4 11 11 11 17 17 17 2 2 2 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 1 1 1 5 5 5 20 20 20 8 8 8 9 9 9 21 21 21 2 2 25 25 26 26 38 38 24 24 29 29 24 24 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 3 7 24 3 7 24 3 7 24 4 6 16 4 6 16 4 6 16 3 10 19 3 10 19 3 10 19 4 10 20 4 10 20 4 10 20 6 7 23 6 7 23 6 7 23 10 11 14 10 11 14 10 11 14 6 11 18 6 11 18 6 11 18 9 10 19 9 10 19 9 10 19 5 6 23 5 6 23 5 6 23 25 26 27 38 25 26 27 38 25 26 27 38 25 26 27 38 25 26 27 38 6 12 18 6 12 18 6 12 18 1 9 19 1 9 19 1 9 19 4 9 21 4 9 21 4 9 21 4 6 22 4 6 22 4 6 22 1 12 16 1 12 16 1 12 16 7 12 17 7 12 17 7 12 17 1 8 20 1 8 20 1 8 20 3 8 21 3 8 21 3 8 21 3 7 22 3 7 22 3 7 22 7 11 17 7 11 17 7 11 17 8 10 20 8 10 20 8 10 20 2 7 23 2 7 23 2 7 23 2 3 18 2 3 18 2 3 18 3 10 22 3 10 22 3 10 22 1 2 23 1 2 23 1 2 23 4 10 22 4 10 22 4 10 22 1 5 23 1 5 23 1 5 23 4 5 20 4 5 20 4 5 20 4 11 21 4 11 21 4 11 21 3 11 21 3 11 21 3 11 21 6 7 22 6 7 22 6 7 22 28 29 28 29 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 -65.5473 2.9355 141.8927 -2.5007 65.9821 -155.0607 145.6669 -145.8503 -6.8931 61.6617 -1.6988 -149.626 -0.0064 -63.3668 148.706 -151.1708 145.4687 -2.4585 63.2817 0.0159 -152.3899 -0.0195 -63.2853 144.3089 -143.9993 152.7349 0.3291 -61.9624 1.2955 149.3187 -0.1736 63.0843 -148.8925 151.4358 -145.3063 2.7168 63.1444 -0.0765 -145.3781 0.0932 -63.1277 151.5707 -152.932 143.847 -1.4545 2.6516 65.5054 -145.9559 -65.4872 -2.6334 145.9053 158.293 -138.8532 9.6855 -2.9189 -65.6171 145.7529 65.5621 2.864 -145.7661 -148.707 148.5949 -0.0352 -65.9221 -2.9037 145.9337 2.5205 65.5389 -145.6236 155.1465 -141.835 7.0024 65.4964 2.6432 -145.9429 -2.6605 -65.5137 145.9002 -158.3186 138.8282 -9.7579 -79.5248 167.7978 46.9446 37.186 128.4333 15.7558 -105.0974 -114.856 60.769 -51.9084 -172.7616 177.4797 -158.9428 88.3797 -32.4735 -42.2321 -6.8488 -119.5262 119.6206 109.8619 -62.9499 -0.155 146.7205 0.1143 62.9092 -150.2153 151.6801 -145.525 1.3505 0.108 63.1015 -144.1455 -63.1053 -0.1118 152.6412 145.4283 -151.5781 1.1748 61.6291 -1.6911 -149.5111 -0.0038 -63.3241 148.8559 -150.455 146.2248 -1.5952 -61.8324 1.5149 149.6678 -0.0212 63.3261 -148.521 150.3457 -146.307 1.8459 -0.0055 63.9051 -147.9354 -63.7967 0.114 148.2734 148.0963 -147.9931 0.1664 64.0208 -0.1318 -148.0478 0.1793 -63.9733 148.1107 -147.8929 147.9544 0.0384 0.1888 -64.006 148.0873 63.9806 -0.2142 -148.1209 -147.9126 147.8926 -0.0142 -63.8982 0.0154 147.9701 -0.1081 63.8054 -148.2398 148.0011 -148.0853 -0.1305 63.9845 -0.1864 -148.1108 0.1458 -64.0251 148.0505 -147.9462 147.8829 -0.0415 0.0025 63.337 -147.7702 -63.1934 0.141 149.0338 147.4268 -149.2388 -0.346 62.8793 -0.2248 -149.5513 -0.2311 -63.3352 147.3383 -147.6466 149.2493 -0.0772 -61.6359 0.0015 150.5007 1.684 63.3214 -146.1794 149.4649 -148.8977 1.6015 -61.6925 -0.1802 149.5022 1.6933 63.2056 -147.1121 149.7766 -148.7111 0.9713 -63.3501 -0.0033 148.8602 0.0157 63.3626 -147.7739 147.8197 -148.8334 0.0301 0.0241 61.8137 -150.3367 -63.3285 -1.5389 146.3107 148.5165 -149.6938 -1.8442 61.7451 -1.6361 -149.7144 0.1858 -63.1955 148.7263 -149.4923 147.1264 -0.9518 0.1429 -62.9043 145.4871 62.9308 -0.1164 -151.725 -146.7379 150.2149 -1.3937 61.9481 -1.3187 -149.3225 0.2006 -63.0662 148.93 -151.253 145.4802 -2.5236 -0.0192 63.352 -148.7377 -61.6677 1.7035 149.6137 150.914 -145.7148 2.1954 0.25 -62.8799 147.6967 63.3528 0.2228 -149.2005 -147.3309 149.5391 0.1158 -63.356 -0.0419 147.7166 -0.1357 63.1783 -149.0631 149.2156 -147.4704 0.2882 -92.2134 86.2296 25.7515 -155.8054 157.6204 -23.9366 -86.6251 91.8179 179.4835 0.4014 1.0411 -178.041 -179.5252 -0.5746 -1.0823 177.8684 -0.4809 -179.8502 178.5916 -0.7777 0.5637 179.8323 -178.3744 0.8942 -0.0377 -179.58 179.3292 -0.2131 -0.0039 179.5383 -179.2694 0.2728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00035 0.00325 0.00940 0.01030 0.01049 0.01190 0.01190 0.01195 0.01358 0.01388 0.01413 0.01473 0.01486 0.01490 0.01510 0.01532 0.01709 0.01715 0.01926 0.01944 0.01956 0.01997 0.02034 0.02082 0.02114 0.02140 0.02156 0.02165 0.02193 0.02225 0.02253 0.02274 0.02348 0.02365 0.02381 0.02438 0.02467 0.02487 0.02523 0.02604 0.02639 0.02798 0.02812 0.02838 0.02847 0.02960 0.03106 0.03470 0.03565 0.03582 0.03625 0.03654 0.03710 0.03739 0.03791 0.06534 0.06576 0.06625 0.06679 0.06688 0.06874 0.06948 0.07724 0.08259 0.08318 0.08431 0.08626 0.08825 0.09140 0.09260 0.10414 0.10858 0.11477 0.12074 0.12337 0.12834 0.13971 0.14013 0.14091 0.14101 0.14181 0.14268 0.14283 0.14293 0.14298 0.14314 0.14469 0.18153 0.18233 0.19429 0.19676 0.19847 0.27950 0.28465 0.33974 0.35267 0.35564 0.35599 0.35683 0.35915 0.35947 0.36088 0.41616 0.42016 0.46626 0.46850 0.51694 Angle between quadratic step and forces= 81.86 degrees. 1 2 3 0.00191899 0.00000225 0.00000000 0.00000108 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 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 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6.437081 2.972280 1.082966 0.000000 3.995565 2.371406 2.919609 5.411020 5.110320 4.661467 2.978417 3.590362 5.072648 4.600422 4.320740 3.672597 5.012110 2.973690 7.529068 7.016065 6.271574 3.145809 4.286960 6.951481 6.160654 5.687801 4.467211 1.082028 1.802350 0.000000 4.257665 3.304580 4.416593 6.547785 5.812066 5.971668 4.604786 4.195001 5.660644 5.738388 5.927535 4.512218 4.249373 4.644677 8.704837 7.395556 7.689192 5.080778 4.119858 7.120636 7.264317 7.610267 4.844834 1.493374 2.179498 2.170209 0.000000 4.667312 4.125993 5.514331 7.267067 6.229931 6.622398 5.476854 5.033290 6.258892 6.673187 6.884262 4.967278 4.029499 5.997981 9.394055 7.479719 8.222013 5.963233 4.920938 7.532133 8.306150 8.697554 4.807844 2.500702 2.694797 3.398803 1.393543 0.000000 5.097006 4.075451 4.753605 7.178270 6.703343 6.828054 5.360701 4.569288 6.226146 6.060105 6.445765 5.552482 5.159245 4.420958 9.294581 8.424275 8.658713 5.812883 3.923492 7.541831 7.230704 7.962438 6.162230 2.500161 3.401028 2.675337 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8.585875 8.502489 5.511531 3.699603 7.473657 6.594469 7.320053 6.501226 2.694366 3.709378 2.451145 2.143152 3.389615 1.081352 3.863775 4.276219 2.149910 0.000000 6.423073 5.875263 6.892478 8.953851 8.140267 8.601261 7.334746 6.304767 7.741439 7.990434 8.514046 7.066272 5.630754 6.802617 11.051551 9.482455 10.378526 7.813490 5.336915 8.685937 9.188868 10.212645 7.189437 4.271289 4.826732 4.814753 2.777978 2.405804 2.406126 1.390803 3.389560 1.390626 3.390250 0.000000 6.351603 6.140710 7.550508 9.127481 7.943921 8.573682 7.566285 6.824311 7.925123 8.552268 8.928242 6.851990 5.081592 7.977713 11.191281 8.870126 10.128697 8.053530 6.305956 8.829219 10.077874 10.803402 6.409810 4.640428 4.757174 5.499295 3.386752 2.141260 3.864081 1.081417 2.474349 3.390877 4.945064 2.148569 0.000000 6.913153 6.080296 6.568050 9.001849 8.600965 8.855360 7.416898 6.217685 7.879236 7.699372 8.326666 7.607755 6.652380 5.870875 11.042885 10.264117 10.755296 7.855572 4.909371 8.844083 8.479228 9.745047 8.213538 4.639473 5.501803 4.736591 3.386104 3.863329 2.140841 3.390874 4.944395 1.081397 2.475108 2.148380 4.285578 0.000000 7.377074 6.919227 7.910502 9.942398 9.114311 9.647233 8.406108 7.248099 8.656868 8.946693 9.549828 8.100299 6.416886 7.750321 12.014101 10.381929 11.436967 8.885721 6.092608 9.445633 10.045690 11.248454 8.176146 5.353182 5.890592 5.878275 3.859888 3.385524 3.385845 2.146328 4.283646 2.146359 4.284519 1.081913 2.474501 2.474588 0.000000 2.391854 1.346571 2.733388 4.557194 3.871969 4.076393 2.896697 2.412969 3.749141 3.892886 4.088776 2.703463 3.168349 3.770208 6.713725 5.630130 5.957296 4.065803 3.211830 5.435531 5.663730 5.976014 3.720176 1.181578 1.827564 1.862931 1.997591 2.831364 2.875886 4.040528 2.958758 4.071811 3.031943 4.539464 4.858553 4.904485 5.589920 0.000000 C7H8B12I11(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1609.75607 AuxInfo=1/0/N:34,30,32,28,29,24,27,4,5,6,9,11,10,12,1,7,8,3,2,15,16,17,20,22,21,23,13,18,19,14,38/E:(2,3)(4,5)(9,10,11,12,13)(14,15,16,17,18)(21,22,23,24,25)(26,27,28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,31.2/rA:38nB6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIICHHC3C3C3C3HC3HC3HHHH2/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;;s24;s24;s24;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s2s24;/rC:.9439,-1.072,-.6946;1.2786,-.0333,.6637;.4328,1.4858,.589;-1.712,.0302,-.6667;-.7765,-1.4873,-.5531;-1.4147,-.7147,.9312;-.0903,.1833,1.7159;1.0726,.7134,-.8971;-.2502,-.1886,-1.6711;-.5701,1.3874,-.8787;-1.2872,1.0624,.73;.2256,-1.3967,.9159;2.4751,-2.3807,-1.5015;1.2952,3.3294,1.3466;-3.6901,.0727,-1.5446;-1.5232,-3.3854,-1.276;-2.9913,-1.625,2.1032;.0765,.4145,3.8665;2.7532,1.5817,-1.9589;-.3219,-.4274,-3.8203;-1.0547,3.1631,-2.017;-2.6999,2.4239,1.6453;.8324,-3.1278,2.0775;3.067,-.0278,1.8293;2.7642,-.8929,2.4062;2.745,.9045,2.2742;4.4989,-.033,1.4054;5.1785,-1.241,1.2608;5.1456,1.1685,1.1232;6.5054,-1.2446,.8566;4.6594,-2.1704,1.4512;6.4729,1.1614,.72;4.5997,2.0983,1.2051;7.1534,-.044,.5864;7.0301,-2.1833,.7426;6.9719,2.0949,.499;8.1863,-.0484,.2647;2.6178,-.1493,.7432; 0.0331793 0.0301999 0.0297114 1 -3846.65578313 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 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. 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.04D-13 1.00D-09 XBig12= 8.25D+02 5.85D+00. AX will form 57 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.04D-13 1.00D-09 XBig12= 1.61D+02 1.96D+00. 114 vectors produced by pass 2 Test12= 2.04D-13 1.00D-09 XBig12= 4.40D+00 1.32D-01. 114 vectors produced by pass 3 Test12= 2.04D-13 1.00D-09 XBig12= 1.57D-01 3.03D-02. 114 vectors produced by pass 4 Test12= 2.04D-13 1.00D-09 XBig12= 2.59D-03 4.62D-03. 114 vectors produced by pass 5 Test12= 2.04D-13 1.00D-09 XBig12= 1.84D-05 4.72D-04. 97 vectors produced by pass 6 Test12= 2.04D-13 1.00D-09 XBig12= 6.20D-08 3.25D-05. 66 vectors produced by pass 7 Test12= 2.04D-13 1.00D-09 XBig12= 2.33D-10 1.49D-06. 3 vectors produced by pass 8 Test12= 2.04D-13 1.00D-09 XBig12= 6.01D-13 1.14D-07. 3 vectors produced by pass 9 Test12= 2.04D-13 1.00D-09 XBig12= 5.73D-14 1.06D-08. 3 vectors produced by pass 10 Test12= 2.04D-13 1.00D-09 XBig12= 8.65D-12 2.77D-07. 3 vectors produced by pass 11 Test12= 2.04D-13 1.00D-09 XBig12= 1.68D-12 5.15D-08. 3 vectors produced by pass 12 Test12= 2.04D-13 1.00D-09 XBig12= 8.53D-12 3.07D-07. 3 vectors produced by pass 13 Test12= 2.04D-13 1.00D-09 XBig12= 1.79D-12 9.06D-08. 3 vectors produced by pass 14 Test12= 2.04D-13 1.00D-09 XBig12= 3.50D-12 7.49D-08. 2 vectors produced by pass 15 Test12= 2.04D-13 1.00D-09 XBig12= 2.39D-13 2.04D-08. 1 vectors produced by pass 16 Test12= 2.04D-13 1.00D-09 XBig12= 2.97D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 874 with 117 vectors. Isotropic polarizability for W= 0.000000 581.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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0.53669 0.53907 0.54082 0.54355 0.54398 0.54717 0.55162 0.55482 0.55768 0.55949 0.56007 0.56292 0.56639 0.56689 0.56805 0.57053 0.57460 0.57566 0.58388 0.58458 0.58788 0.59208 0.59445 0.60315 0.60629 0.60955 0.61292 0.61372 0.61772 0.61815 0.62343 0.62490 0.62625 0.62834 0.62927 0.63090 0.63293 0.63332 0.63652 0.63898 0.64851 0.64886 0.65093 0.65443 0.65538 0.65854 0.66310 0.66364 0.66539 0.66690 0.66999 0.67256 0.67734 0.68137 0.68519 0.68969 0.69082 0.69715 0.69961 0.70979 0.71212 0.71664 0.71903 0.72676 0.72895 0.72974 0.73094 0.73876 0.74496 0.74692 0.75115 0.75167 0.75238 0.75461 0.76083 0.76263 0.76351 0.76684 0.78083 0.78286 0.79065 0.79294 0.80308 0.80533 0.80714 0.80788 0.80949 0.81003 0.81111 0.81327 0.81575 0.82507 0.82706 0.83162 0.83278 0.83904 0.84712 0.85048 0.85395 0.85972 0.86265 0.86430 0.86691 0.86876 0.87033 0.87306 0.87528 0.87937 0.88249 0.88495 0.88710 0.88893 0.89182 0.89317 0.89591 0.90008 0.90052 0.90315 0.90438 0.90481 0.90527 0.90746 0.91104 0.91226 0.91389 0.91659 0.92094 0.92117 0.92310 0.92457 0.92793 0.93534 0.93874 0.94766 0.95014 0.95237 0.95806 0.96114 0.96324 0.96354 0.97322 0.97399 0.97810 0.98152 0.98190 0.98293 0.98572 0.98645 0.98690 0.98906 0.99165 0.99567 1.00117 1.00173 1.00373 1.00694 1.01192 1.01417 1.01677 1.02424 1.03121 1.03292 1.03648 1.04010 1.04251 1.04560 1.04967 1.05041 1.05187 1.05327 1.05513 1.05661 1.05886 1.05998 1.06241 1.06790 1.07334 1.07666 1.07998 1.08836 1.09042 1.09186 1.09378 1.09962 1.10410 1.10681 1.11142 1.11390 1.11730 1.12987 1.13383 1.14390 1.14516 1.14760 1.15221 1.15384 1.15597 1.16112 1.16439 1.16549 1.16826 1.16938 1.17300 1.17887 1.18370 1.18806 1.19150 1.19520 1.19639 1.19858 1.20085 1.20199 1.21007 1.21217 1.22436 1.22872 1.24273 1.24460 1.25010 1.25249 1.25717 1.26445 1.26627 1.27158 1.27931 1.28273 1.28764 1.29331 1.29730 1.29990 1.30700 1.31275 1.32076 1.32473 1.33686 1.34591 1.34624 1.34742 1.35290 1.35552 1.35895 1.35980 1.36087 1.36714 1.37146 1.37282 1.37497 1.37810 1.38005 1.38361 1.38648 1.39286 1.40763 1.40911 1.41285 1.41468 1.42026 1.42239 1.42530 1.43077 1.43157 1.43375 1.44082 1.44482 1.45175 1.45362 1.45857 1.46115 1.46337 1.46865 1.47544 1.47939 1.48049 1.49025 1.49404 1.49834 1.50112 1.50336 1.50636 1.50895 1.51142 1.51669 1.51836 1.52091 1.52435 1.52828 1.53334 1.54083 1.54448 1.54534 1.55046 1.55471 1.56078 1.56303 1.56678 1.57177 1.58072 1.58283 1.58946 1.59664 1.59792 1.60364 1.60852 1.61015 1.61134 1.61520 1.62393 1.62568 1.62641 1.63401 1.63580 1.63656 1.63906 1.64240 1.64492 1.64727 1.64955 1.65186 1.65484 1.66195 1.66608 1.67241 1.67284 1.67563 1.67898 1.68243 1.68361 1.68589 1.68752 1.69356 1.69492 1.69628 1.69832 1.70105 1.70318 1.70603 1.70763 1.70972 1.71171 1.71645 1.71739 1.72041 1.72663 1.72980 1.73433 1.73641 1.74022 1.74383 1.74550 1.74867 1.74989 1.75565 1.75722 1.76712 1.77187 1.77274 1.77554 1.77676 1.78181 1.78580 1.78990 1.79211 1.79319 1.80013 1.80317 1.80401 1.80834 1.80997 1.81098 1.81480 1.81542 1.81714 1.81815 1.82114 1.82299 1.82344 1.82488 1.82851 1.83320 1.84015 1.85417 1.85755 1.86077 1.86588 1.86893 1.87347 1.87852 1.88741 1.89905 1.90774 1.91223 1.92205 1.92351 1.93608 1.93805 1.93929 1.93971 1.94125 1.94193 1.94783 1.95261 1.95352 1.95744 1.95848 1.96436 1.96573 1.97822 1.99031 1.99757 2.00393 2.00750 2.02180 2.02788 2.03918 2.05580 2.06046 2.06518 2.07322 2.07625 2.08278 2.08894 2.09263 2.09945 2.10360 2.12592 2.13283 2.13764 2.14451 2.16045 2.18740 2.19432 2.20087 2.21730 2.21758 2.22118 2.22973 2.23670 2.25823 2.26877 2.27044 2.27905 2.28981 2.30473 2.31246 2.33130 2.33543 2.33880 2.34273 2.34524 2.34717 2.34992 2.35322 2.36085 2.36417 2.36476 2.37301 2.38420 2.38874 2.40441 2.41414 2.42418 2.43667 2.44123 2.44453 2.46235 2.46630 2.47040 2.47635 2.47965 2.48201 2.49591 2.49988 2.50792 2.52268 2.52538 2.52730 2.53650 2.54683 2.54943 2.55295 2.58756 2.60148 2.60590 2.62038 2.63325 2.64526 2.66200 2.67223 2.67514 2.68635 2.69445 2.69601 2.70644 2.71227 2.71755 2.72333 2.73291 2.73651 2.74562 2.74871 2.75151 2.75262 2.75665 2.76540 2.77062 2.77604 2.77922 2.78173 2.78692 2.80266 2.80848 2.80941 2.81904 2.82805 2.83268 2.84384 2.84938 2.85781 2.86407 2.86696 2.87241 2.87808 2.88082 2.88451 2.90808 2.91186 2.91366 2.91624 2.91987 2.92244 2.93867 2.94366 2.95187 2.95446 2.96621 2.97769 2.98037 2.98276 3.00520 3.01049 3.01815 3.02807 3.03254 3.03781 3.04042 3.05346 3.05541 3.05694 3.05880 3.06466 3.06739 3.06830 3.07461 3.07997 3.08398 3.09008 3.09527 3.09923 3.10519 3.10802 3.10979 3.11261 3.11694 3.11923 3.12618 3.13149 3.13626 3.14602 3.15388 3.16038 3.16273 3.16335 3.16548 3.16780 3.16809 3.16916 3.17107 3.17463 3.17742 3.17828 3.17920 3.18229 3.18578 3.18998 3.19206 3.19263 3.19427 3.19748 3.20267 3.20397 3.20449 3.20794 3.20865 3.21495 3.21695 3.21942 3.22088 3.22333 3.23009 3.23315 3.23472 3.23848 3.24160 3.24333 3.24543 3.24796 3.25241 3.25380 3.25602 3.25647 3.26141 3.26556 3.26881 3.27649 3.27709 3.28900 3.28998 3.29612 3.30085 3.30480 3.30744 3.31058 3.31499 3.32014 3.32155 3.32391 3.32597 3.32915 3.33127 3.33270 3.33735 3.33859 3.34212 3.34510 3.34655 3.34888 3.34971 3.34996 3.35286 3.35613 3.35933 3.36160 3.36480 3.37248 3.38255 3.38534 3.39661 3.40207 3.40556 3.41372 3.41637 3.42128 3.42953 3.43259 3.43855 3.44450 3.44498 3.44958 3.45324 3.45981 3.46186 3.46787 3.47531 3.48038 3.48696 3.50435 3.50660 3.51015 3.51179 3.51666 3.51793 3.52422 3.52799 3.52924 3.53205 3.54082 3.54493 3.54807 3.55239 3.56286 3.56553 3.56723 3.57194 3.57854 3.58001 3.59185 3.59726 3.59924 3.61406 3.62727 3.63271 3.63897 3.64179 3.64551 3.64777 3.64926 3.65281 3.65983 3.66036 3.67983 3.69039 3.69576 3.70243 3.71109 3.71451 3.72249 3.72355 3.72493 3.73043 3.73222 3.74915 3.75425 3.76274 3.76623 3.77482 3.79202 3.80746 3.82596 3.83285 3.83498 3.83781 3.84807 3.85462 3.86480 3.86649 3.87656 3.88219 3.88564 3.88848 3.89981 3.90535 3.90948 3.91842 3.94729 3.95463 3.97386 3.98426 3.99758 4.00019 4.02177 4.03082 4.03232 4.05300 4.06764 4.07542 4.08151 4.13189 4.13530 4.16373 4.17022 4.18762 4.20758 4.22723 4.25141 4.25877 4.28826 4.29345 4.29937 4.31430 4.32391 4.32599 4.34720 4.36905 4.37322 4.38192 4.38420 4.40934 4.41201 4.47947 4.50743 4.55985 4.58523 4.60033 4.64405 4.67423 4.70281 4.70752 4.73342 4.73851 4.75848 4.77696 4.79149 4.80582 4.80802 4.80898 4.81458 4.83005 4.83572 4.83876 4.83985 4.84518 4.84710 4.85409 4.87462 4.94515 4.95801 4.97277 4.99230 4.99474 5.02634 5.04874 5.05181 5.07470 5.10389 5.16054 5.19542 5.24518 5.24992 5.27309 5.34666 5.36357 5.39728 5.41211 5.42147 5.48392 5.50456 5.52040 5.59263 5.60597 5.62938 5.64944 5.67245 5.74756 5.79327 5.79800 5.93311 6.02062 6.13552 6.14091 6.26322 6.76771 14.76868 14.76934 14.77075 14.77994 14.78312 14.82820 14.83542 14.84679 14.89212 14.91914 15.05145 15.49211 22.82841 23.18073 23.25141 23.31722 23.34000 23.82648 24.18129 34.73341 34.73713 34.74474 34.75001 34.75273 34.77281 34.77824 34.78082 34.78347 34.78914 34.79218 34.79467 34.79729 34.79996 34.80743 34.81402 34.81916 34.82641 34.83371 34.88991 34.89335 34.89426 35.00957 35.01857 35.02145 35.03151 35.03260 35.03863 35.06050 35.07628 35.08125 35.08546 35.09110 43.15654 43.19261 43.19428 43.20608 43.21066 43.21305 43.21474 43.21807 43.24240 43.25209 43.25482 117.99044 117.99557 117.99741 118.00274 118.00479 118.00739 118.00948 118.01019 118.01702 118.01807 118.01938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 B B B B B B B B B B B B I I I I I I I I I I I C H H C C C C H C H C H H H H 0.023123 -0.040853 0.044238 -0.005211 -0.088736 -0.078284 -0.005260 0.091573 -0.097985 -0.096792 -0.076749 0.025628 -0.070724 -0.083628 -0.091982 -0.087108 -0.087986 -0.077929 -0.066993 -0.085092 -0.087332 -0.087493 -0.086430 -0.022283 0.147832 0.138365 0.003098 -0.171596 -0.163739 -0.116175 0.143225 -0.111098 0.143514 -0.121043 0.124494 0.125272 0.120327 -0.022190 -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 28 29 30 32 34 B B B B B B B B B B B B I I I I I I I I I I I C C C C C C C 0.023123 -0.040853 0.044238 -0.005211 -0.088736 -0.078284 -0.005260 0.091573 -0.097985 -0.096792 -0.076749 0.025628 -0.070724 -0.083628 -0.091982 -0.087108 -0.087986 -0.077929 -0.066993 -0.085092 -0.087332 -0.087493 -0.086430 0.241725 0.003098 -0.028370 -0.020225 0.008319 0.014175 -0.000716 -1.00000 646.550 -0.889 560.923 -0.845 -1.349 537.248 1093.265 0.108 1070.330 -19.320 -3.437 1010.240 -2.5593 -1.2807 -0.0005 -0.0002 0.0000 1.9599 3.4097 28.6074 40.4160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.8063 28.6005 40.4041 52.0263 52.9617 54.6542 57.1813 57.6733 60.5163 62.3779 65.7262 66.5027 68.4545 69.6574 70.5709 71.2373 71.3510 74.9307 75.7691 81.4568 81.9764 86.0957 95.2039 112.9342 126.1521 141.8305 143.2977 143.8723 143.9334 144.7244 149.3555 152.2501 152.3097 193.9313 283.3235 344.9975 348.8415 360.5192 366.3520 376.9049 382.0234 396.1957 415.9284 504.8853 544.0903 550.5775 550.8400 551.2363 556.0261 573.0349 607.9700 638.0926 642.2018 643.3236 657.2545 659.3129 708.4379 709.3089 710.7772 711.3829 711.6986 744.7655 746.5237 768.9677 786.9071 787.5750 796.1906 825.2723 843.3003 844.9462 862.0434 878.8908 894.9029 896.8888 905.5359 907.9589 913.9775 922.1828 942.4308 949.0126 952.1425 992.4984 994.2221 1005.5490 1028.8527 1055.9767 1117.4406 1185.7950 1210.5979 1223.0846 1285.9873 1309.2958 1353.4400 1377.4484 1454.2344 1497.2822 1533.4910 1631.4229 1643.3456 1714.9639 2278.7304 3125.0288 3168.9912 3180.4045 3186.7124 3194.4840 3199.3772 3203.9009 6.1413 6.6365 4.2641 35.6027 111.1136 116.6640 86.6809 41.2383 73.1093 114.0047 81.5859 45.6279 72.2007 111.7680 124.6799 99.4096 100.4018 115.9237 121.6188 39.0094 57.0149 31.4561 8.3533 3.3518 5.1408 44.3413 94.2650 106.0338 105.2980 92.0332 102.6002 105.1433 113.7462 1.2793 3.6014 11.2184 3.4491 11.0933 9.8561 9.7328 11.6825 3.8108 2.8534 3.3198 8.4605 10.9739 10.8904 10.9999 10.4672 6.1448 8.9504 6.3366 10.9539 11.1261 10.8778 10.9268 5.5797 6.4297 2.5105 9.9159 10.8106 10.9828 10.9021 1.9945 10.2651 10.8118 6.8368 4.7188 10.7319 11.0687 1.2523 9.9703 11.0078 10.9023 10.6903 10.8927 10.3546 10.3893 3.0062 9.9562 2.1404 1.4694 1.3737 1.2959 6.0133 2.2370 1.5057 1.1174 1.1462 3.4950 1.2072 1.3667 2.8471 1.2427 1.1219 2.2065 2.1138 5.4652 4.4447 1.1721 1.0467 1.0578 1.0855 1.0880 1.0916 1.0948 1.0979 1.1126 0.0000 0.0032 0.0041 0.0568 0.1836 0.2053 0.1670 0.0808 0.1577 0.2614 0.2077 0.1189 0.1993 0.3195 0.3658 0.2972 0.3012 0.3835 0.4114 0.1525 0.2257 0.1374 0.0446 0.0252 0.0482 0.5255 1.1405 1.2932 1.2853 1.1357 1.3485 1.4360 1.5547 0.0283 0.1703 0.7867 0.2473 0.8495 0.7794 0.8146 1.0045 0.3524 0.2908 0.4986 1.4757 1.9600 1.9469 1.9693 1.9067 1.1888 1.9492 1.5201 2.6617 2.7130 2.7686 2.7985 1.6499 1.9059 0.7473 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