Gaussian 16 GINC-PAULA08 MY119NOKO Title ES64L-G16RevC.02 19-Nov-2022 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 228 228 945 (5D, 7F) def2TZVPP 69 69 C1[X(B12Br11HO)] C1[X(B12Br11HO)] RB3LYP def2TZVPP FOpt # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj scf=(maxconventionalcycles=150,xqc) 1024.6754000000003 -2 1 AuxInfo=1/0/N:22,13,21,23,16,15,20,19,17,14,12,18,1,3,10,11,6,5,9,8,7,4,2,24/E:(2,3,4,5,6)(7,8,9,10,11)(14,15,16,17,18)(19,20,21,22,23)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:25nBrBrBrBrBrBrBrBrBrBrBrB6B6B6B6B6B6B6B6B6B6B6B6OH/rB:;;;;;;;;;;s2;s3;s4s12;s5s12s14;s6s12s15;s7s12s16;s12s14s17;s8s13s14s18;s9s13s17s18s19;s10s13s16s17s20;s1s13s15s16s21;s11s13s14s15s19s22;s18;s24;/rC:-.0006,.0004,3.5055;2.8152,1.5785,-1.8398;-2.8563,-1.6017,1.4788;2.3718,-2.1892,-1.8395;3.252,-.3822,1.4797;1.3684,2.9752,1.4789;-.6318,3.1646,-1.8409;-1.3487,-2.9321,-1.8399;-3.205,.3764,-1.8408;-2.4065,2.2213,1.4784;.6409,-3.2111,1.4797;1.3391,.751,-.8735;-1.3303,-.7459,.6282;1.1282,-1.0413,-.8732;1.5146,-.1779,.6287;.6373,1.3858,.6281;-.3004,1.5052,-.8743;.0003,-.0001,-1.7299;-.6414,-1.3947,-.8734;-1.5245,.1791,-.8742;-1.1208,1.0348,.6279;-.0003,.0003,1.5613;.2985,-1.4955,.6286;.0011,-.0006,-3.2051;.0017,-.0011,-4.2989; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/users/my119noko/572514/Gau-1322089.inp" -scrdir="/work/users/my119noko/572514/" Mem=198GB CPU=0-127 Chk=/home/sc.uni-leipzig.de/my119noko/g16/chk/B12Br11_OH_TZ.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 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 22 24 22 12 13 14 15 16 17 19 20 21 23 14 15 16 17 18 19 20 21 22 23 15 18 19 23 16 22 23 17 21 22 18 20 21 19 20 24 20 23 21 22 23 25 1.9442 1.9487 1.9454 1.9487 1.9455 1.9454 1.9487 1.9488 1.9486 1.9454 1.9454 1.8047 1.7749 1.7749 1.8047 1.7578 1.775 1.775 1.7929 1.7879 1.7931 1.7749 1.7579 1.8046 1.7748 1.793 1.7878 1.793 1.7751 1.7928 1.788 1.7574 1.8047 1.775 1.7579 1.7576 1.4752 1.8046 1.7748 1.7753 1.788 1.788 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 2 2 14 14 15 15 16 3 3 3 3 3 19 19 20 20 21 4 4 4 4 4 12 12 15 15 18 5 5 5 5 5 12 12 14 14 16 6 6 6 6 6 12 12 15 15 17 7 7 7 7 7 12 12 16 16 18 12 12 12 14 14 14 17 17 19 20 8 8 8 8 8 13 13 14 18 20 9 9 9 9 9 13 13 17 18 19 10 10 10 10 10 13 13 16 17 20 1 1 1 1 1 13 13 15 16 21 11 11 11 11 11 13 13 14 15 19 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 14 15 16 17 18 16 17 17 18 18 19 20 21 22 23 21 22 22 23 23 12 15 18 19 23 19 23 18 19 23 12 14 16 22 23 22 23 16 22 23 12 15 17 21 22 21 22 17 21 22 12 16 18 20 21 20 21 18 20 21 19 20 24 17 20 24 19 24 24 24 13 14 18 20 23 14 18 20 23 23 13 17 18 19 21 17 18 19 21 21 13 16 17 20 22 16 17 20 22 22 13 15 16 21 23 15 16 21 23 23 13 14 15 19 22 14 15 22 19 22 120.6853 124.5457 124.5517 120.6927 121.1134 107.9921 107.9947 107.9954 105.3094 105.3006 120.9015 120.8992 121.9144 122.6115 121.9085 108.5117 107.7808 107.7982 108.506 108.0024 120.6878 124.5549 121.109 120.6875 124.5493 108.0022 107.9936 105.3018 107.9881 105.3077 120.8965 120.8954 121.9158 122.6162 121.909 107.7907 108.5112 108.5109 107.7859 108.0037 120.905 121.9053 120.9129 121.9092 122.6046 108.5163 107.7829 108.5069 108.002 107.7879 120.7004 124.5379 121.1277 120.6901 124.5327 108.0035 107.9819 105.3105 107.99 105.3119 112.3104 112.3323 119.1397 112.3252 112.3188 119.1296 112.3253 119.1595 119.1528 119.1655 124.5462 120.6931 121.1122 120.6746 124.5481 107.9937 105.3003 108.0059 105.312 108.0055 124.5412 120.6954 121.1305 120.7018 124.5411 107.9823 105.3103 107.9936 105.2934 107.9809 121.8998 121.913 120.9174 120.9074 122.6019 108.002 108.5062 108.5133 107.7892 107.7809 121.4529 121.4522 121.4625 121.4625 121.4485 108.4501 108.4404 108.4416 108.4455 108.4468 121.9122 120.905 121.9141 120.9033 122.6103 108.5118 107.9898 107.7845 108.5119 107.7845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A121 A122 18 18 24 24 25 25 4 4 -1 -2 179.9933 estimate D2E/DX2|estimate D2E/DX2 179.996 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 2 2 2 16 16 16 17 17 17 2 2 2 17 17 17 18 18 18 2 2 2 14 14 14 18 18 18 2 2 2 14 14 14 15 15 15 2 2 2 15 15 15 16 16 16 3 3 3 21 21 21 22 22 22 3 3 3 22 22 22 23 23 23 3 3 3 19 19 19 23 23 23 3 3 3 19 19 19 20 20 20 3 3 3 20 20 20 21 21 21 4 4 4 18 18 18 19 19 19 4 4 4 15 15 15 23 23 23 4 4 4 12 12 12 15 15 15 4 4 4 12 12 12 18 18 18 5 5 5 14 14 14 23 23 23 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 16 16 16 6 6 6 15 15 15 22 22 22 6 6 6 12 12 12 15 15 15 6 6 6 12 12 12 17 17 17 7 7 7 16 16 16 21 21 21 7 7 7 12 12 12 16 16 16 7 7 7 12 12 12 18 18 18 12 12 12 17 17 17 24 24 24 12 12 12 14 14 14 24 24 24 8 8 8 14 14 14 23 23 23 8 8 8 18 18 18 20 20 20 9 9 9 18 18 18 19 19 19 10 10 10 17 17 17 20 20 20 1 1 1 16 16 16 21 21 21 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 4 19 23 4 19 23 4 19 23 5 22 23 5 22 23 5 22 23 6 21 22 6 21 22 6 21 22 7 20 21 7 20 21 7 20 21 19 20 24 19 20 24 19 20 24 8 14 18 8 14 18 8 14 18 9 17 18 9 17 18 9 17 18 10 16 17 10 16 17 10 16 17 1 15 16 1 15 16 1 15 16 11 14 15 11 14 15 11 14 15 5 16 22 5 16 22 5 16 22 17 20 24 17 20 24 17 20 24 8 13 20 8 13 20 8 13 20 11 13 22 11 13 22 11 13 22 6 17 21 6 17 21 6 17 21 1 13 21 1 13 21 1 13 21 11 13 19 11 13 19 11 13 19 7 18 20 7 18 20 7 18 20 10 13 20 10 13 20 10 13 20 1 13 23 1 13 23 1 13 23 14 19 24 14 19 24 14 19 24 9 13 19 9 13 19 9 13 19 10 13 22 10 13 22 10 13 22 8 13 23 8 13 23 8 13 23 9 13 21 9 13 21 9 13 21 9 17 21 9 17 21 9 17 21 11 15 22 11 15 22 11 15 22 10 16 22 10 16 22 10 16 22 1 15 23 1 15 23 1 15 23 11 14 19 11 14 19 11 14 19 -0.0086 -144.7808 152.383 -152.3979 62.8299 -0.0063 144.7586 -0.0137 -62.8499 2.4432 150.8416 -145.7625 -148.6264 -0.228 63.1679 149.4669 -62.1347 1.2612 -2.4509 145.7771 -150.8269 148.6069 -63.1651 0.2309 -149.4691 -1.2411 62.1549 -0.0235 144.7734 -152.38 -144.7876 0.0093 62.856 152.3725 -62.8306 0.0161 146.2853 -146.3068 0.0194 -2.1373 65.2706 -148.4033 -65.2946 2.1133 148.4394 2.4564 -148.6119 149.4631 -145.7686 63.1631 1.2381 150.837 -0.2313 -62.1563 -2.4241 148.6168 -149.4758 -150.8299 0.211 62.1184 145.7759 -63.1832 -1.2758 0.0098 148.9901 -147.8281 147.8489 -63.1709 0.0109 -148.9861 -0.0059 63.1759 0.0032 148.0923 -148.0899 -147.7173 0.3718 64.1896 147.7486 -64.1623 -0.3445 -0.0065 147.8361 -148.9883 -147.8216 0.0211 63.1966 148.9916 -63.1657 0.0098 -2.448 145.7688 -150.8367 -149.4644 -1.2476 62.1469 148.6129 -63.1703 0.2242 -146.2933 146.2822 -0.0062 2.1281 -65.2964 148.4152 65.2864 -2.1381 -148.4265 0.0023 152.3971 -144.7595 144.7747 -62.8305 0.0128 -152.3903 0.0044 62.8478 2.4512 -145.7753 150.8412 -148.6108 63.1628 -0.2208 149.469 1.2425 -62.141 -0.0138 147.8252 -148.9953 -147.8417 -0.0027 63.1768 148.9879 -63.1731 0.0064 -0.0043 -148.0937 148.0899 -147.7393 64.1713 0.3549 147.7203 -0.3691 -64.1855 0.0131 148.9942 -147.8295 147.8328 -63.1861 -0.0098 -148.9911 -0.01 63.1663 2.4281 149.4695 -148.6099 -145.7891 1.2522 63.1729 150.825 -62.1336 -0.213 -0.0051 -148.9804 147.8463 -147.8505 63.1742 0.0009 148.975 -0.0003 -63.1736 0.0001 148.0895 -148.0892 147.72 -64.1906 -0.3693 -147.7442 0.3453 64.1665 146.3011 -146.2963 0.0251 -2.1297 65.2728 -148.4058 -65.2756 2.127 148.4484 0.0035 -152.3628 144.7998 -144.7977 62.8359 -0.0014 152.3676 0.0012 -62.8361 -2.4323 145.7801 -150.8331 148.603 -63.1846 0.2022 -149.468 -1.2556 62.1312 -146.2979 65.2948 2.1315 146.287 -2.1203 -65.2836 -0.0369 -148.4442 148.3925 146.3013 -65.2576 -2.1125 -146.2902 2.1508 65.2959 -0.0152 148.4258 -148.429 0.017 -144.7767 152.392 144.7866 -0.0071 -62.8384 -152.3703 62.8361 0.0047 -2.4443 145.7836 -150.8314 -149.4735 -1.2457 62.1394 148.6092 -63.163 0.2221 2.4512 -145.7833 150.8225 149.4743 1.2398 -62.1544 -148.601 63.1645 -0.2297 -0.0057 -148.096 148.086 147.7453 -0.3449 -64.163 -147.7227 64.187 0.369 0.0027 -147.7292 147.731 148.0973 0.3654 -64.1744 -148.0943 64.1737 -0.3661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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0.01079 2.57266 -0.01838 -1.12133 -0.00285 2.58156 -2.59794 -2.59292 -0.00850 1.09518 2.58799 -1.11078 -0.00710 0.00697 -2.58143 2.59677 -2.58602 1.10877 0.00378 2.59554 0.00714 -1.09785 0.00013 2.59457 -2.58556 2.58570 -1.10305 0.00001 -2.59442 0.00002 1.10307 0.00238 2.57961 -2.58828 -2.58156 -0.00433 1.11096 2.59412 -1.11183 0.00346 -0.00589 -2.58303 2.58838 -2.58888 1.11716 0.00539 2.58861 0.01146 -1.10031 -0.00108 2.58673 -2.58971 2.58951 -1.10588 0.00087 -2.59338 -0.00558 1.10117 2.60307 -2.60225 0.00450 0.01523 1.09309 -2.58335 -1.09772 -0.01986 2.58689 -0.00003 -2.59234 2.58742 -2.58742 1.10346 0.00003 2.59229 -0.00002 -1.10345 -0.00489 2.58730 -2.59045 2.58174 -1.10925 -0.00381 -2.57624 0.01595 1.12139 -2.59800 1.09151 -0.02815 2.61027 0.01659 -1.10307 0.00343 -2.59024 2.57328 2.60209 -1.09311 0.01981 -2.60322 -0.01524 1.09768 -0.00455 2.58344 -2.58683 0.02394 -2.56350 2.61268 2.57890 -0.00854 -1.11555 -2.59494 1.10081 -0.00620 -0.01491 2.56886 -2.60892 -2.56595 0.01782 1.12322 2.60022 -1.09920 0.00620 0.00498 -2.58716 2.59059 2.57622 -0.01591 -1.12135 -2.58181 1.10924 0.00380 0.00003 -2.58809 2.58818 2.58813 0.00001 -1.10691 -2.58814 1.10692 0.00001 -0.00680 -2.59554 2.58602 2.58157 -0.00717 -1.10879 -2.59662 1.09783 -0.00380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000675 0.000051 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.656755e-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 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 22 24 22 12 13 14 15 16 17 19 20 21 23 14 15 16 17 18 19 20 21 22 23 15 18 19 23 16 22 23 17 21 22 18 20 21 19 20 24 20 23 21 22 23 25 1.9635 1.9673 1.9637 1.9742 1.9642 1.9637 1.9654 1.9673 1.9654 1.9639 1.9642 1.7712 1.7752 1.7719 1.7691 1.8031 1.7719 1.7859 1.7805 1.7796 1.7794 1.7756 1.7868 1.7711 1.7755 1.7794 1.7814 1.7835 1.7859 1.7805 1.7796 1.7915 1.7787 1.7793 1.803 1.7916 1.3992 1.7691 1.7752 1.7794 1.7856 1.7814 0.9608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 2 14 14 15 15 16 3 3 3 3 3 19 19 20 20 21 4 4 4 4 4 12 12 15 15 18 5 5 5 5 5 12 12 14 14 16 6 6 6 6 6 12 12 15 15 17 7 7 7 7 7 12 12 16 16 18 12 12 12 14 14 14 17 17 19 20 8 8 8 8 8 13 13 14 18 20 9 9 9 9 9 13 13 17 18 19 10 10 10 10 10 13 13 16 17 20 1 1 1 1 1 13 13 15 16 21 11 11 11 11 11 13 13 14 15 19 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 14 15 16 17 18 16 17 17 18 18 19 20 21 22 23 21 22 22 23 23 12 15 18 19 23 19 23 18 19 23 12 14 16 22 23 22 23 16 22 23 12 15 17 21 22 21 22 17 21 22 12 16 18 20 21 20 21 18 20 21 19 20 24 17 20 24 19 24 24 24 13 14 18 20 23 14 18 20 23 23 13 17 18 19 21 17 18 19 21 21 13 16 17 20 22 16 17 20 22 22 13 15 16 21 23 15 16 21 23 23 13 14 15 19 22 14 15 22 19 22 121.2516 122.1518 122.7328 121.5572 119.3865 107.9872 107.5418 108.6598 109.0694 109.2303 121.794 121.8148 121.8313 121.7329 121.7581 107.6292 107.9877 108.0078 107.7267 108.061 120.7018 123.1682 117.7036 120.6916 123.1624 108.6926 108.4944 109.7912 108.4973 109.7914 121.8302 121.9296 122.098 122.0117 121.5312 107.7572 107.9585 107.4573 107.4884 107.9528 121.7857 121.7501 121.8209 121.8422 121.7387 107.6276 107.9855 107.7237 108.0616 108.0029 121.6486 121.9093 120.2996 121.6654 121.9552 108.1102 107.8043 109.1191 107.9689 108.8831 105.9159 106.0743 122.9059 105.8955 105.8971 122.8291 106.0749 122.9334 122.9143 122.9383 122.7196 121.2652 119.3989 121.5507 122.1494 107.9835 109.2281 107.5456 109.0674 108.6586 121.9207 121.6578 120.2996 121.6599 121.9528 107.9635 109.1147 108.1034 108.8779 107.8044 121.5609 121.5522 121.878 121.8801 121.4921 107.9691 108.1723 108.1776 108.0283 108.0289 121.6875 121.7264 121.688 121.9753 121.7265 108.0393 108.056 107.7491 108.0386 107.749 122.0812 121.943 121.5446 121.8241 122.0057 107.4568 107.9511 107.4905 107.9617 107.7579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A121 18 24 25 4 -1 110.2614 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 2 2 2 16 16 16 17 17 17 2 2 2 17 17 17 18 18 18 2 2 2 14 14 14 18 18 18 2 2 2 14 14 14 15 15 15 2 2 2 15 15 15 16 16 16 3 3 3 21 21 21 22 22 22 3 3 3 22 22 22 23 23 23 3 3 3 19 19 19 23 23 23 3 3 3 19 19 19 20 20 20 3 3 3 20 20 20 21 21 21 4 4 4 18 18 18 19 19 19 4 4 4 15 15 15 23 23 23 4 4 4 12 12 12 15 15 15 4 4 4 12 12 12 18 18 18 5 5 5 14 14 14 23 23 23 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 16 16 16 6 6 6 15 15 15 22 22 22 6 6 6 12 12 12 15 15 15 6 6 6 12 12 12 17 17 17 7 7 7 16 16 16 21 21 21 7 7 7 12 12 12 16 16 16 7 7 7 12 12 12 18 18 18 12 12 12 17 17 17 24 24 24 12 12 12 14 14 14 24 24 24 8 8 8 14 14 14 23 23 23 8 8 8 18 18 18 20 20 20 9 9 9 18 18 18 19 19 19 10 10 10 17 17 17 20 20 20 1 1 1 16 16 16 21 21 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 4 19 23 4 19 23 4 19 23 5 22 23 5 22 23 5 22 23 6 21 22 6 21 22 6 21 22 7 20 21 7 20 21 7 20 21 19 20 24 19 20 24 19 20 24 8 14 18 8 14 18 8 14 18 9 17 18 9 17 18 9 17 18 10 16 17 10 16 17 10 16 17 1 15 16 1 15 16 1 15 16 11 14 15 11 14 15 11 14 15 5 16 22 5 16 22 5 16 22 17 20 24 17 20 24 17 20 24 8 13 20 8 13 20 8 13 20 11 13 22 11 13 22 11 13 22 6 17 21 6 17 21 6 17 21 1 13 21 1 13 21 1 13 21 11 13 19 11 13 19 11 13 19 7 18 20 7 18 20 7 18 20 10 13 20 10 13 20 10 13 20 1 13 23 1 13 23 1 13 23 14 19 24 14 19 24 14 19 24 9 13 19 9 13 19 9 13 19 10 13 22 10 13 22 10 13 22 8 13 23 8 13 23 8 13 23 9 13 21 9 13 21 9 13 21 9 17 21 9 17 21 9 17 21 11 15 22 11 15 22 11 15 22 10 16 22 10 16 22 10 16 22 1 15 23 1 15 23 1 15 23 11 14 19 11 14 19 11 14 -1.4417 -147.2929 148.9528 -150.9868 63.162 -0.5923 145.0557 -0.7955 -64.5497 0.8515 149.4927 -147.1706 -148.9978 -0.3567 62.98 147.0033 -64.3555 -1.0188 -0.2517 147.7592 -148.6628 148.7433 -63.2458 0.3323 -147.6065 0.4043 63.9824 -1.391 146.8633 -149.7048 -147.7646 0.4896 63.9216 148.672 -63.0737 0.3583 148.8441 -149.5643 -0.1975 1.6103 63.2019 -147.4313 -62.5407 -0.949 148.4177 0.2462 -148.7481 147.6007 -147.759 63.2467 -0.4045 148.6628 -0.3315 -63.9827 -0.1393 148.2914 -147.8098 -148.6243 -0.1936 63.7052 147.9181 -63.6512 0.2476 0.343 147.9959 -148.3015 148.3337 -64.0133 -0.3108 -148.3116 -0.6587 63.0439 0.0708 148.3895 -148.1995 -148.369 -0.0503 63.3607 148.5869 -63.0944 0.3166 0.1695 148.5663 -148.2742 -147.9098 0.487 63.6465 148.8517 -62.7515 0.408 -1.7761 146.6865 -150.1193 -147.4098 1.0528 64.247 147.7251 -63.8123 -0.6181 -148.9318 148.9203 -0.0121 -1.1868 -63.3348 147.7328 63.3339 1.1859 -147.7465 1.4498 150.9843 -145.0616 147.3051 -63.1604 0.7937 -148.9445 0.5901 64.5441 1.7718 -146.6781 150.1282 -147.7355 63.8146 0.6209 147.3967 -1.0532 -64.247 -0.1608 147.9126 -148.8528 -148.5588 -0.4853 62.7492 148.2863 -63.6403 -0.4057 0.403 -147.9009 148.7886 -148.1692 63.5269 0.2164 148.7146 0.4107 -62.8998 0.0134 148.6607 -148.1384 148.1505 -63.2022 -0.0013 -148.6487 -0.0014 63.1995 0.1368 147.7962 -148.2998 -147.9093 -0.2499 63.6541 148.6351 -63.7056 0.1985 -0.3431 -147.9995 148.3005 -148.3321 64.0116 0.3115 148.3141 0.6578 -63.0422 -0.0591 148.2111 -148.3777 148.3699 -63.36 0.0512 -148.5885 -0.3184 63.0928 149.1408 -149.1025 0.2618 0.8736 62.6304 -148.0054 -62.8933 -1.1366 148.2277 -0.0017 -148.5323 148.2449 -148.2495 63.2199 -0.0029 148.5276 -0.003 -63.2258 -0.2782 148.2466 -148.4178 147.9179 -63.5573 -0.2216 -147.6107 0.9141 64.2497 -148.856 62.5385 -1.611 149.554 0.9485 -63.2011 0.1824 -148.4231 147.4273 149.0901 -62.6275 1.1375 -149.154 -0.8716 62.8934 -0.2642 148.0182 -148.2168 1.3651 -146.8808 149.6925 147.7609 -0.485 -63.9117 -148.6793 63.0748 -0.3519 -0.8543 147.1901 -149.4747 -147.0234 1.021 64.3562 148.9748 -62.9808 0.3545 0.2848 -148.2351 148.4287 147.6047 -0.9152 -64.2514 -147.9302 63.5499 0.2137 0.0058 -148.2844 148.2962 148.293 0.0027 -63.4167 -148.2865 63.4233 0.0039 -0.3848 -148.717 148.1665 147.9192 -0.413 -63.5295 -148.7705 62.8973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1024.6754000000003 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2.19141 2.19353 2.19380 2.20091 2.20164 2.20440 2.20865 2.21844 2.22045 2.22815 2.23619 2.24302 2.25017 2.27095 2.27167 2.29097 2.29699 2.29889 2.30121 2.30164 2.32843 2.32904 2.33117 2.33291 2.33633 2.34119 2.34151 2.34560 2.35482 2.35665 2.37086 2.37608 2.37730 2.39585 2.41644 2.44109 2.45086 2.46104 2.46429 2.47757 2.48268 2.49152 2.49582 2.50368 2.50789 2.51348 2.52265 2.52592 2.52669 2.52777 2.53014 2.54971 2.56056 2.56153 2.56216 2.57447 2.58123 2.59349 2.59719 2.60209 2.60245 2.60868 2.61646 2.61919 2.62645 2.63799 2.66359 2.67331 2.67768 2.68284 2.68332 2.69371 2.69617 2.70254 2.70487 2.71100 2.77602 2.77702 2.79008 2.80844 2.81142 2.81166 2.81642 2.87829 2.88242 2.88940 2.88981 2.90921 2.93281 2.93306 2.95994 2.96441 2.97350 2.98812 2.99628 2.99651 2.99822 3.00096 3.00482 3.00657 3.00826 3.01505 3.01975 3.02351 3.02758 3.02914 3.03556 3.03780 3.04060 3.04075 3.04678 3.04735 3.08780 3.11630 3.12113 3.12211 3.13651 3.16541 3.16807 3.17168 3.17380 3.17649 3.17682 3.18065 3.18565 3.19163 3.22548 3.23988 3.24261 3.24299 3.24448 3.24726 3.25235 3.25708 3.26067 3.26547 3.26588 3.29906 3.30396 3.30562 3.31497 3.32511 3.33960 3.34341 3.36069 3.39083 3.44746 3.47379 3.47693 3.48047 3.48257 3.50536 3.51742 3.52205 3.52755 3.53043 3.54661 3.57085 3.57162 3.57869 3.58220 3.58744 3.58779 3.58907 3.59339 3.59414 3.59716 3.61341 3.63279 3.64863 3.65925 3.66465 3.69299 3.70169 3.70440 3.71168 3.73825 3.74991 3.76432 3.77234 3.77383 3.78522 3.78742 3.83783 3.84526 3.92019 3.93905 3.94079 3.95215 3.96293 3.98292 3.98741 4.02416 4.06072 4.08201 4.09501 4.09914 4.30517 4.31745 4.32083 4.32223 4.32964 4.33780 4.36278 4.36325 4.36565 4.36756 4.37208 4.37286 4.37520 4.37553 4.37715 4.38672 4.40215 4.41288 4.41872 4.41991 4.42706 4.43019 4.43149 4.43543 4.48107 4.48529 4.48861 4.49127 4.50674 4.52566 4.54082 4.54744 4.57337 4.57543 4.58325 4.59379 4.60664 4.61202 4.63406 4.66403 4.67534 4.68989 4.72112 4.72665 4.73316 4.74850 4.80518 4.81601 4.85329 4.88364 4.88707 4.89332 4.89392 4.90542 4.91299 4.92343 4.93737 4.94520 4.95315 4.96194 5.26299 5.76387 5.87448 6.08078 6.11866 6.73254 6.87448 6.91169 7.01802 7.12905 7.26316 7.58606 7.70275 8.00213 8.09096 8.09206 8.12198 8.19475 8.20024 8.20027 8.20192 8.20612 8.20663 8.20986 14.88412 14.88879 14.89032 14.89119 14.89540 14.91571 14.93661 14.98679 15.01849 15.04243 15.06341 15.90965 44.47127 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 Br Br Br Br Br Br Br Br Br Br Br B B B B B B B B B B B B O H -0.256313 -0.281838 -0.249666 -0.265856 -0.250503 -0.249673 -0.268400 -0.281896 -0.268410 -0.251723 -0.250479 0.410974 -0.073895 0.236188 -0.140617 -0.073784 0.341407 -0.268966 0.411478 0.341484 -0.004054 -0.014995 -0.140557 -0.324588 0.174684 -2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0017 -1.0454 0.5133 1.1646 -340.2461 -338.1496 -331.9376 0.0026 0.0064 4.2872 -3.4683 -1.3719 4.8402 0.0026 0.0064 4.2872 0.0020 -0.6342 38.2811 -0.0146 1.6146 27.0029 -0.0251 -17.0716 20.2919 -0.0068 -7235.6037 -7217.4233 -6026.7255 -0.0121 -0.0167 0.0426 -0.0120 0.0859 69.7147 -2412.7989 -2236.6454 -2210.7689 -3.4370 0.0167 0.0252 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -28691.1712064 4.264E-10 1.115E-5 -1.8884051,-1.9983918,3.886797,-0.6328382,-2.1785957,1.9997605 C01[X(B12Br11H1O1)] 0.3080149 -0.2859594 0.1824352 0.000000307 0.000000820 -0.000001121 -0.000001987 0.000002237 0.000002763 0.000007297 -0.000001756 -0.000003829 0.000002843 0.000005657 0.000009152 -0.000005716 0.000007517 0.000000853 -0.000005794 -0.000004777 0.000000119 -0.000005493 -0.000004923 0.000000256 0.000006272 0.000001722 -0.000004509 0.000001727 -0.000002398 0.000001668 -0.000000422 -0.000004232 -0.000006782 0.000007346 0.000004965 -0.000002779 -0.000009483 -0.000012500 0.000004822 -0.000023440 0.000003811 -0.000003093 0.000012327 -0.000018990 -0.000014440 0.000012814 -0.000012741 -0.000008789 0.000004567 0.000020838 -0.000008286 0.000014683 0.000031221 0.000010625 0.000030753 -0.000019250 -0.000019750 -0.000011353 0.000001400 0.000030742 0.000005101 0.000002814 -0.000002479 0.000000995 0.000000198 0.000014449 -0.000003094 0.000000783 -0.000014053 -0.000026259 -0.000007827 0.000003993 -0.000019230 0.000012775 0.000015495 0.000005240 -0.000007361 -0.000005026 1024.6754000000003 AuxInfo=1/0/N:22,13,21,23,16,15,20,19,17,14,12,18,1,3,10,11,6,5,9,8,7,4,2,24/E:(2,3,4,5,6)(7,8,9,10,11)(14,15,16,17,18)(19,20,21,22,23)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:25nBrBrBrBrBrBrBrBrBrBrBrB6B6B6B6B6B6B6B6B6B6B6B6OH/rB:;;;;;;;;;;s2;s3;s4s12;s5s12s14;s6s12s15;s7s12s16;s12s14s17;s8s13s14s18;s9s13s17s18s19;s10s13s16s17s20;s1s13s15s16s21;s11s13s14s15s19s22;s18;s24;/rC:.0358,-.0443,3.4959;2.7955,1.6303,-1.8385;-2.8545,-1.5986,1.4946;2.3064,-2.1364,-1.9538;3.2543,-.4076,1.4052;1.3773,2.9596,1.5079;-.6737,3.2509,-1.7493;-1.4139,-2.904,-1.8516;-3.2877,.4354,-1.7576;-2.3944,2.2176,1.5439;.6427,-3.2204,1.397;1.2816,.7758,-.9176;-1.3339,-.7294,.6067;1.0588,-.981,-.9508;1.4929,-.1715,.5688;.6257,1.3816,.6129;-.3247,1.5166,-.8931;-.0532,.054,-1.8914;-.6766,-1.3337,-.9238;-1.5349,.2131,-.8969;-1.1214,1.0383,.6243;.0039,-.0089,1.533;.2795,-1.4787,.5649;-.0701,.074,-3.2903;.587,-.5336,-3.6398; Gaussian 16 GINC-PAULA08 MY119NOKO Title ES64L-G16RevC.02 69 C1[X(B12Br11HO)] 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 1024.6754000000003 AuxInfo=1/0/N:22,13,21,23,16,15,20,19,17,14,12,18,1,3,10,11,6,5,9,8,7,4,2,24/E:(2,3,4,5,6)(7,8,9,10,11)(14,15,16,17,18)(19,20,21,22,23)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:25nBrBrBrBrBrBrBrBrBrBrBrB6B6B6B6B6B6B6B6B6B6B6B6OH/rB:;;;;;;;;;;s2;s3;s4s12;s5s12s14;s6s12s15;s7s12s16;s12s14s17;s8s13s14s18;s9s13s17s18s19;s10s13s16s17s20;s1s13s15s16s21;s11s13s14s15s19s22;s18;s24;/rC:.0358,-.0443,3.4959;2.7955,1.6303,-1.8385;-2.8545,-1.5986,1.4946;2.3064,-2.1364,-1.9538;3.2543,-.4076,1.4052;1.3773,2.9596,1.5079;-.6737,3.2509,-1.7493;-1.4139,-2.904,-1.8516;-3.2877,.4354,-1.7576;-2.3944,2.2176,1.5439;.6427,-3.2204,1.397;1.2816,.7758,-.9176;-1.3339,-.7294,.6067;1.0588,-.981,-.9508;1.4929,-.1715,.5688;.6257,1.3816,.6129;-.3247,1.5166,-.8931;-.0532,.054,-1.8914;-.6766,-1.3337,-.9238;-1.5349,.2131,-.8969;-1.1214,1.0383,.6243;.0039,-.0089,1.533;.2795,-1.4787,.5649;-.0701,.074,-3.2903;.587,-.5336,-3.6398; Title Redundant internal coordinates found in file. (old form). Charge = -2 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 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 22 24 22 12 13 14 15 16 17 19 20 21 23 14 15 16 17 18 19 20 21 22 23 15 18 19 23 16 22 23 17 21 22 18 20 21 19 20 24 20 23 21 22 23 25 1.9635 1.9673 1.9637 1.9742 1.9642 1.9637 1.9654 1.9673 1.9654 1.9639 1.9642 1.7712 1.7752 1.7719 1.7691 1.8031 1.7719 1.7859 1.7805 1.7796 1.7794 1.7756 1.7868 1.7711 1.7755 1.7794 1.7814 1.7835 1.7859 1.7805 1.7796 1.7915 1.7787 1.7793 1.803 1.7916 1.3992 1.7691 1.7752 1.7794 1.7856 1.7814 0.9608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 2 14 14 15 15 16 3 3 3 3 3 19 19 20 20 21 4 4 4 4 4 12 12 15 15 18 5 5 5 5 5 12 12 14 14 16 6 6 6 6 6 12 12 15 15 17 7 7 7 7 7 12 12 16 16 18 12 12 12 14 14 14 17 17 19 20 8 8 8 8 8 13 13 14 18 20 9 9 9 9 9 13 13 17 18 19 10 10 10 10 10 13 13 16 17 20 1 1 1 1 1 13 13 15 16 21 11 11 11 11 11 13 13 14 15 19 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 14 15 16 17 18 16 17 17 18 18 19 20 21 22 23 21 22 22 23 23 12 15 18 19 23 19 23 18 19 23 12 14 16 22 23 22 23 16 22 23 12 15 17 21 22 21 22 17 21 22 12 16 18 20 21 20 21 18 20 21 19 20 24 17 20 24 19 24 24 24 13 14 18 20 23 14 18 20 23 23 13 17 18 19 21 17 18 19 21 21 13 16 17 20 22 16 17 20 22 22 13 15 16 21 23 15 16 21 23 23 13 14 15 19 22 14 15 22 19 22 121.2516 122.1518 122.7328 121.5572 119.3865 107.9872 107.5418 108.6598 109.0694 109.2303 121.794 121.8148 121.8313 121.7329 121.7581 107.6292 107.9877 108.0078 107.7267 108.061 120.7018 123.1682 117.7036 120.6916 123.1624 108.6926 108.4944 109.7912 108.4973 109.7914 121.8302 121.9296 122.098 122.0117 121.5312 107.7572 107.9585 107.4573 107.4884 107.9528 121.7857 121.7501 121.8209 121.8422 121.7387 107.6276 107.9855 107.7237 108.0616 108.0029 121.6486 121.9093 120.2996 121.6654 121.9552 108.1102 107.8043 109.1191 107.9689 108.8831 105.9159 106.0743 122.9059 105.8955 105.8971 122.8291 106.0749 122.9334 122.9143 122.9383 122.7196 121.2652 119.3989 121.5507 122.1494 107.9835 109.2281 107.5456 109.0674 108.6586 121.9207 121.6578 120.2996 121.6599 121.9528 107.9635 109.1147 108.1034 108.8779 107.8044 121.5609 121.5522 121.878 121.8801 121.4921 107.9691 108.1723 108.1776 108.0283 108.0289 121.6875 121.7264 121.688 121.9753 121.7265 108.0393 108.056 107.7491 108.0386 107.749 122.0812 121.943 121.5446 121.8241 122.0057 107.4568 107.9511 107.4905 107.9617 107.7579 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A121 A122 18 18 24 24 25 25 4 4 -1 -2 110.2614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0867 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 2 2 2 16 16 16 17 17 17 2 2 2 17 17 17 18 18 18 2 2 2 14 14 14 18 18 18 2 2 2 14 14 14 15 15 15 2 2 2 15 15 15 16 16 16 3 3 3 21 21 21 22 22 22 3 3 3 22 22 22 23 23 23 3 3 3 19 19 19 23 23 23 3 3 3 19 19 19 20 20 20 3 3 3 20 20 20 21 21 21 4 4 4 18 18 18 19 19 19 4 4 4 15 15 15 23 23 23 4 4 4 12 12 12 15 15 15 4 4 4 12 12 12 18 18 18 5 5 5 14 14 14 23 23 23 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 16 16 16 6 6 6 15 15 15 22 22 22 6 6 6 12 12 12 15 15 15 6 6 6 12 12 12 17 17 17 7 7 7 16 16 16 21 21 21 7 7 7 12 12 12 16 16 16 7 7 7 12 12 12 18 18 18 12 12 12 17 17 17 24 24 24 12 12 12 14 14 14 24 24 24 8 8 8 14 14 14 23 23 23 8 8 8 18 18 18 20 20 20 9 9 9 18 18 18 19 19 19 10 10 10 17 17 17 20 20 20 1 1 1 16 16 16 21 21 21 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 4 19 23 4 19 23 4 19 23 5 22 23 5 22 23 5 22 23 6 21 22 6 21 22 6 21 22 7 20 21 7 20 21 7 20 21 19 20 24 19 20 24 19 20 24 8 14 18 8 14 18 8 14 18 9 17 18 9 17 18 9 17 18 10 16 17 10 16 17 10 16 17 1 15 16 1 15 16 1 15 16 11 14 15 11 14 15 11 14 15 5 16 22 5 16 22 5 16 22 17 20 24 17 20 24 17 20 24 8 13 20 8 13 20 8 13 20 11 13 22 11 13 22 11 13 22 6 17 21 6 17 21 6 17 21 1 13 21 1 13 21 1 13 21 11 13 19 11 13 19 11 13 19 7 18 20 7 18 20 7 18 20 10 13 20 10 13 20 10 13 20 1 13 23 1 13 23 1 13 23 14 19 24 14 19 24 14 19 24 9 13 19 9 13 19 9 13 19 10 13 22 10 13 22 10 13 22 8 13 23 8 13 23 8 13 23 9 13 21 9 13 21 9 13 21 9 17 21 9 17 21 9 17 21 11 15 22 11 15 22 11 15 22 10 16 22 10 16 22 10 16 22 1 15 23 1 15 23 1 15 23 11 14 19 11 14 19 11 14 19 -1.4417 -147.2929 148.9528 -150.9868 63.162 -0.5923 145.0557 -0.7955 -64.5497 0.8515 149.4927 -147.1706 -148.9978 -0.3567 62.98 147.0033 -64.3555 -1.0188 -0.2517 147.7592 -148.6628 148.7433 -63.2458 0.3323 -147.6065 0.4043 63.9824 -1.391 146.8633 -149.7048 -147.7646 0.4896 63.9216 148.672 -63.0737 0.3583 148.8441 -149.5643 -0.1975 1.6103 63.2019 -147.4313 -62.5407 -0.949 148.4177 0.2462 -148.7481 147.6007 -147.759 63.2467 -0.4045 148.6628 -0.3315 -63.9827 -0.1393 148.2914 -147.8098 -148.6243 -0.1936 63.7052 147.9181 -63.6512 0.2476 0.343 147.9959 -148.3015 148.3337 -64.0133 -0.3108 -148.3116 -0.6587 63.0439 0.0708 148.3895 -148.1995 -148.369 -0.0503 63.3607 148.5869 -63.0944 0.3166 0.1695 148.5663 -148.2742 -147.9098 0.487 63.6465 148.8517 -62.7515 0.408 -1.7761 146.6865 -150.1193 -147.4098 1.0528 64.247 147.7251 -63.8123 -0.6181 -148.9318 148.9203 -0.0121 -1.1868 -63.3348 147.7328 63.3339 1.1859 -147.7465 1.4498 150.9843 -145.0616 147.3051 -63.1604 0.7937 -148.9445 0.5901 64.5441 1.7718 -146.6781 150.1282 -147.7355 63.8146 0.6209 147.3967 -1.0532 -64.247 -0.1608 147.9126 -148.8528 -148.5588 -0.4853 62.7492 148.2863 -63.6403 -0.4057 0.403 -147.9009 148.7886 -148.1692 63.5269 0.2164 148.7146 0.4107 -62.8998 0.0134 148.6607 -148.1384 148.1505 -63.2022 -0.0013 -148.6487 -0.0014 63.1995 0.1368 147.7962 -148.2998 -147.9093 -0.2499 63.6541 148.6351 -63.7056 0.1985 -0.3431 -147.9995 148.3005 -148.3321 64.0116 0.3115 148.3141 0.6578 -63.0422 -0.0591 148.2111 -148.3777 148.3699 -63.36 0.0512 -148.5885 -0.3184 63.0928 149.1408 -149.1025 0.2618 0.8736 62.6304 -148.0054 -62.8933 -1.1366 148.2277 -0.0017 -148.5323 148.2449 -148.2495 63.2199 -0.0029 148.5276 -0.003 -63.2258 -0.2782 148.2466 -148.4178 147.9179 -63.5573 -0.2216 -147.6107 0.9141 64.2497 -148.856 62.5385 -1.611 149.554 0.9485 -63.2011 0.1824 -148.4231 147.4273 149.0901 -62.6275 1.1375 -149.154 -0.8716 62.8934 -0.2642 148.0182 -148.2168 1.3651 -146.8808 149.6925 147.7609 -0.485 -63.9117 -148.6793 63.0748 -0.3519 -0.8543 147.1901 -149.4747 -147.0234 1.021 64.3562 148.9748 -62.9808 0.3545 0.2848 -148.2351 148.4287 147.6047 -0.9152 -64.2514 -147.9302 63.5499 0.2137 0.0058 -148.2844 148.2962 148.293 0.0027 -63.4167 -148.2865 63.4233 0.0039 -0.3848 -148.717 148.1665 147.9192 -0.413 -63.5295 -148.7705 62.8973 -0.2192 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 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. 0.00118 0.01239 0.01248 0.01260 0.01265 0.01273 0.01411 0.01423 0.01461 0.01465 0.01544 0.01548 0.01687 0.01696 0.01704 0.01747 0.01751 0.01781 0.01812 0.01835 0.01892 0.01931 0.01937 0.01942 0.01983 0.02033 0.02053 0.02087 0.02123 0.02141 0.02167 0.02665 0.02792 0.02802 0.03711 0.03739 0.03813 0.03860 0.03868 0.03903 0.03911 0.04133 0.05603 0.05701 0.05987 0.06056 0.06813 0.06853 0.06902 0.07792 0.07891 0.08046 0.08146 0.08282 0.09204 0.12384 0.15980 0.16183 0.16322 0.16360 0.16490 0.16550 0.16552 0.16669 0.16670 0.16708 0.16948 0.37540 0.53043 Angle between quadratic step and forces= 50.12 degrees. 1 2 0.00012184 0.00000010 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 3.71043 3.71769 3.71083 3.73062 3.71173 3.71081 3.71405 3.71766 3.71400 3.71127 3.71172 3.34701 3.35461 3.34831 3.34311 3.40730 3.34840 3.37481 3.36475 3.36290 3.36262 3.35543 3.37650 3.34697 3.35527 3.36254 3.36632 3.37037 3.37491 3.36473 3.36287 3.38549 3.36121 3.36237 3.40712 3.38559 2.64404 3.34315 3.35473 3.36250 3.37432 3.36639 1.81564 2.11624 2.13195 2.14209 2.12157 2.08369 1.88473 1.87696 1.89647 1.90362 1.90643 2.12571 2.12607 2.12636 2.12464 2.12508 1.87848 1.88474 1.88509 1.88019 1.88602 2.10664 2.14969 2.05432 2.10647 2.14959 1.89704 1.89359 1.91622 1.89364 1.91622 2.12634 2.12807 2.13101 2.12951 2.12112 1.88072 1.88423 1.87548 1.87603 1.88413 2.12556 2.12494 2.12618 2.12655 2.12474 1.87846 1.88470 1.88013 1.88603 1.88501 2.12317 2.12772 2.09962 2.12346 2.12852 1.88688 1.88154 1.90449 1.88441 1.90037 1.84858 1.85135 2.14511 1.84822 1.84825 2.14377 1.85136 2.14559 2.14526 2.14568 2.14186 2.11648 2.08390 2.12146 2.13191 1.88467 1.90639 1.87703 1.90359 1.89645 2.12792 2.12333 2.09962 2.12337 2.12848 1.88432 1.90441 1.88676 1.90028 1.88154 2.12164 2.12149 2.12717 2.12721 2.12044 1.88442 1.88796 1.88806 1.88545 1.88546 2.12385 2.12453 2.12386 2.12887 2.12453 1.88564 1.88593 1.88058 1.88563 1.88057 2.13072 2.12831 2.12135 2.12623 2.12940 1.87547 1.88410 1.87606 1.88429 1.88073 1.92442 3.14311 -0.02516 -2.57075 2.59972 -2.63522 1.10238 -0.01034 2.53170 -0.01388 -1.12661 0.01486 2.60914 -2.56861 -2.60050 -0.00622 1.09921 2.56569 -1.12322 -0.01778 -0.00439 2.57888 -2.59466 2.59606 -1.10385 0.00580 -2.57622 0.00706 1.11670 -0.02428 2.56325 -2.61284 -2.57898 0.00855 1.11564 2.59482 -1.10084 0.00625 2.59782 -2.61039 -0.00345 0.02810 1.10308 -2.57316 -1.09154 -0.01656 2.59038 0.00430 -2.59614 2.57612 -2.57888 1.10386 -0.00706 2.59466 -0.00579 -1.11671 -0.00243 2.58817 -2.57977 -2.59398 -0.00338 1.11187 2.58166 -1.11092 0.00432 0.00599 2.58302 -2.58835 2.58891 -1.11724 -0.00542 -2.58853 -0.01150 1.10032 0.00124 2.58989 -2.58657 -2.58953 -0.00088 1.10585 2.59333 -1.10120 0.00553 0.00296 2.59297 -2.58787 -2.58151 0.00850 1.11084 2.59795 -1.09522 0.00712 -0.03100 2.56016 -2.62008 -2.57279 0.01838 1.12132 2.57829 -1.11373 -0.01079 -2.59935 2.59915 -0.00021 -0.02071 -1.10540 2.57842 1.10538 0.02070 -2.57866 0.02530 2.63517 -2.53180 2.57096 -1.10236 0.01385 -2.59957 0.01030 1.12651 0.03092 -2.56002 2.62023 -2.57847 1.11378 0.01084 2.57256 -0.01838 -1.12132 -0.00281 2.58156 -2.59797 -2.59284 -0.00847 1.09518 2.58808 -1.11073 -0.00708 0.00703 -2.58136 2.59685 -2.58604 1.10875 0.00378 2.59556 0.00717 -1.09781 0.00023 2.59462 -2.58550 2.58571 -1.10309 -0.00002 -2.59441 -0.00002 1.10304 0.00239 2.57953 -2.58832 -2.58150 -0.00436 1.11097 2.59417 -1.11187 0.00346 -0.00599 -2.58308 2.58833 -2.58888 1.11721 0.00544 2.58857 0.01148 -1.10029 -0.00103 2.58677 -2.58968 2.58954 -1.10584 0.00089 -2.59336 -0.00556 1.10118 2.60300 -2.60233 0.00457 0.01525 1.09311 -2.58318 -1.09770 -0.01984 2.58706 -0.00003 -2.59238 2.58736 -2.58744 1.10339 -0.00005 2.59230 -0.00005 -1.10350 -0.00486 2.58739 -2.59038 2.58165 -1.10928 -0.00387 -2.57629 0.01595 1.12137 -2.59803 1.09150 -0.02812 2.61021 0.01655 -1.10307 0.00318 -2.59047 2.57309 2.60211 -1.09306 0.01985 -2.60323 -0.01521 1.09770 -0.00461 2.58340 -2.58687 0.02383 -2.56355 2.61263 2.57891 -0.00846 -1.11547 -2.59494 1.10086 -0.00614 -0.01491 2.56895 -2.60883 -2.56604 0.01782 1.12323 2.60010 -1.09922 0.00619 0.00497 -2.58719 2.59057 2.57619 -0.01597 -1.12140 -2.58187 1.10915 0.00373 0.00010 -2.58805 2.58826 2.58820 0.00005 -1.10683 -2.58809 1.10695 0.00007 -0.00672 -2.59560 2.58599 2.58168 -0.00721 -1.10880 -2.59653 1.09777 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-0.01838 -1.12134 -0.00286 2.58160 -2.59789 -2.59292 -0.00846 1.09523 2.58797 -1.11076 -0.00707 0.00690 -2.58148 2.59670 -2.58604 1.10877 0.00376 2.59553 0.00714 -1.09786 0.00001 2.59449 -2.58563 2.58565 -1.10306 0.00000 -2.59448 -0.00000 1.10306 0.00238 2.57961 -2.58826 -2.58160 -0.00437 1.11095 2.59410 -1.11186 0.00346 -0.00583 -2.58302 2.58840 -2.58888 1.11712 0.00536 2.58862 0.01144 -1.10032 -0.00110 2.58669 -2.58973 2.58950 -1.10590 0.00087 -2.59339 -0.00561 1.10116 2.60313 -2.60216 0.00444 0.01525 1.09315 -2.58343 -1.09769 -0.01980 2.58680 -0.00001 -2.59234 2.58739 -2.58740 1.10346 -0.00000 2.59232 -0.00000 -1.10346 -0.00494 2.58720 -2.59054 2.58178 -1.10926 -0.00382 -2.57625 0.01589 1.12134 -2.59797 1.09149 -0.02820 2.61028 0.01656 -1.10313 0.00362 -2.59011 2.57339 2.60214 -1.09313 0.01980 -2.60316 -0.01525 1.09769 -0.00446 2.58345 -2.58679 0.02405 -2.56336 2.61278 2.57888 -0.00853 -1.11557 -2.59492 1.10086 -0.00618 -0.01493 2.56876 -2.60903 -2.56583 0.01785 1.12325 2.60028 -1.09923 0.00617 0.00493 -2.58719 2.59056 2.57623 -0.01589 -1.12133 -2.58182 1.10925 0.00381 0.00002 -2.58811 2.58815 2.58815 0.00002 -1.10691 -2.58815 1.10691 -0.00002 -0.00688 -2.59552 2.58603 2.58150 -0.00714 -1.10877 -2.59668 1.09787 -0.00376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001789 0.000122 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.316408e-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 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 22 24 22 12 13 14 15 16 17 19 20 21 23 14 15 16 17 18 19 20 21 22 23 15 18 19 23 16 22 23 17 21 22 18 20 21 19 20 24 20 23 21 22 23 25 1.9635 1.9673 1.9637 1.9742 1.9642 1.9637 1.9654 1.9673 1.9654 1.9639 1.9642 1.7712 1.7752 1.7719 1.7691 1.8031 1.7719 1.7859 1.7805 1.7796 1.7794 1.7756 1.7868 1.7711 1.7755 1.7794 1.7814 1.7835 1.7859 1.7805 1.7796 1.7915 1.7787 1.7793 1.803 1.7916 1.3992 1.7691 1.7752 1.7794 1.7856 1.7814 0.9608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 2 14 14 15 15 16 3 3 3 3 3 19 19 20 20 21 4 4 4 4 4 12 12 15 15 18 5 5 5 5 5 12 12 14 14 16 6 6 6 6 6 12 12 15 15 17 7 7 7 7 7 12 12 16 16 18 12 12 12 14 14 14 17 17 19 20 8 8 8 8 8 13 13 14 18 20 9 9 9 9 9 13 13 17 18 19 10 10 10 10 10 13 13 16 17 20 1 1 1 1 1 13 13 15 16 21 11 11 11 11 11 13 13 14 15 19 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 14 15 16 17 18 16 17 17 18 18 19 20 21 22 23 21 22 22 23 23 12 15 18 19 23 19 23 18 19 23 12 14 16 22 23 22 23 16 22 23 12 15 17 21 22 21 22 17 21 22 12 16 18 20 21 20 21 18 20 21 19 20 24 17 20 24 19 24 24 24 13 14 18 20 23 14 18 20 23 23 13 17 18 19 21 17 18 19 21 21 13 16 17 20 22 16 17 20 22 22 13 15 16 21 23 15 16 21 23 23 13 14 15 19 22 14 15 22 19 22 121.2516 122.1518 122.7328 121.5572 119.3865 107.9872 107.5418 108.6598 109.0694 109.2303 121.794 121.8148 121.8313 121.7329 121.7581 107.6292 107.9877 108.0078 107.7267 108.061 120.7018 123.1682 117.7036 120.6916 123.1624 108.6926 108.4944 109.7912 108.4973 109.7914 121.8302 121.9296 122.098 122.0117 121.5312 107.7572 107.9585 107.4573 107.4884 107.9528 121.7857 121.7501 121.8209 121.8422 121.7387 107.6276 107.9855 107.7237 108.0616 108.0029 121.6486 121.9093 120.2996 121.6654 121.9552 108.1102 107.8043 109.1191 107.9689 108.8831 105.9159 106.0743 122.9059 105.8955 105.8971 122.8291 106.0749 122.9334 122.9143 122.9383 122.7196 121.2652 119.3989 121.5507 122.1494 107.9835 109.2281 107.5456 109.0674 108.6586 121.9207 121.6578 120.2996 121.6599 121.9528 107.9635 109.1147 108.1034 108.8779 107.8044 121.5609 121.5522 121.878 121.8801 121.4921 107.9691 108.1723 108.1776 108.0283 108.0289 121.6875 121.7264 121.688 121.9753 121.7265 108.0393 108.056 107.7491 108.0386 107.749 122.0812 121.943 121.5446 121.8241 122.0057 107.4568 107.9511 107.4905 107.9617 107.7579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A121 18 24 25 4 -1 110.2614 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 2 2 2 16 16 16 17 17 17 2 2 2 17 17 17 18 18 18 2 2 2 14 14 14 18 18 18 2 2 2 14 14 14 15 15 15 2 2 2 15 15 15 16 16 16 3 3 3 21 21 21 22 22 22 3 3 3 22 22 22 23 23 23 3 3 3 19 19 19 23 23 23 3 3 3 19 19 19 20 20 20 3 3 3 20 20 20 21 21 21 4 4 4 18 18 18 19 19 19 4 4 4 15 15 15 23 23 23 4 4 4 12 12 12 15 15 15 4 4 4 12 12 12 18 18 18 5 5 5 14 14 14 23 23 23 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 16 16 16 6 6 6 15 15 15 22 22 22 6 6 6 12 12 12 15 15 15 6 6 6 12 12 12 17 17 17 7 7 7 16 16 16 21 21 21 7 7 7 12 12 12 16 16 16 7 7 7 12 12 12 18 18 18 12 12 12 17 17 17 24 24 24 12 12 12 14 14 14 24 24 24 8 8 8 14 14 14 23 23 23 8 8 8 18 18 18 20 20 20 9 9 9 18 18 18 19 19 19 10 10 10 17 17 17 20 20 20 1 1 1 16 16 16 21 21 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 4 19 23 4 19 23 4 19 23 5 22 23 5 22 23 5 22 23 6 21 22 6 21 22 6 21 22 7 20 21 7 20 21 7 20 21 19 20 24 19 20 24 19 20 24 8 14 18 8 14 18 8 14 18 9 17 18 9 17 18 9 17 18 10 16 17 10 16 17 10 16 17 1 15 16 1 15 16 1 15 16 11 14 15 11 14 15 11 14 15 5 16 22 5 16 22 5 16 22 17 20 24 17 20 24 17 20 24 8 13 20 8 13 20 8 13 20 11 13 22 11 13 22 11 13 22 6 17 21 6 17 21 6 17 21 1 13 21 1 13 21 1 13 21 11 13 19 11 13 19 11 13 19 7 18 20 7 18 20 7 18 20 10 13 20 10 13 20 10 13 20 1 13 23 1 13 23 1 13 23 14 19 24 14 19 24 14 19 24 9 13 19 9 13 19 9 13 19 10 13 22 10 13 22 10 13 22 8 13 23 8 13 23 8 13 23 9 13 21 9 13 21 9 13 21 9 17 21 9 17 21 9 17 21 11 15 22 11 15 22 11 15 22 10 16 22 10 16 22 10 16 22 1 15 23 1 15 23 1 15 23 11 14 19 11 14 19 11 14 -1.4417 -147.2929 148.9528 -150.9868 63.162 -0.5923 145.0557 -0.7955 -64.5497 0.8515 149.4927 -147.1706 -148.9978 -0.3567 62.98 147.0033 -64.3555 -1.0188 -0.2517 147.7592 -148.6628 148.7433 -63.2458 0.3323 -147.6065 0.4043 63.9824 -1.391 146.8633 -149.7048 -147.7646 0.4896 63.9216 148.672 -63.0737 0.3583 148.8441 -149.5643 -0.1975 1.6103 63.2019 -147.4313 -62.5407 -0.949 148.4177 0.2462 -148.7481 147.6007 -147.759 63.2467 -0.4045 148.6628 -0.3315 -63.9827 -0.1393 148.2914 -147.8098 -148.6243 -0.1936 63.7052 147.9181 -63.6512 0.2476 0.343 147.9959 -148.3015 148.3337 -64.0133 -0.3108 -148.3116 -0.6587 63.0439 0.0708 148.3895 -148.1995 -148.369 -0.0503 63.3607 148.5869 -63.0944 0.3166 0.1695 148.5663 -148.2742 -147.9098 0.487 63.6465 148.8517 -62.7515 0.408 -1.7761 146.6865 -150.1193 -147.4098 1.0528 64.247 147.7251 -63.8123 -0.6181 -148.9318 148.9203 -0.0121 -1.1868 -63.3348 147.7328 63.3339 1.1859 -147.7465 1.4498 150.9843 -145.0616 147.3051 -63.1604 0.7937 -148.9445 0.5901 64.5441 1.7718 -146.6781 150.1282 -147.7355 63.8146 0.6209 147.3967 -1.0532 -64.247 -0.1608 147.9126 -148.8528 -148.5588 -0.4853 62.7492 148.2863 -63.6403 -0.4057 0.403 -147.9009 148.7886 -148.1692 63.5269 0.2164 148.7146 0.4107 -62.8998 0.0134 148.6607 -148.1384 148.1505 -63.2022 -0.0013 -148.6487 -0.0014 63.1995 0.1368 147.7962 -148.2998 -147.9093 -0.2499 63.6541 148.6351 -63.7056 0.1985 -0.3431 -147.9995 148.3005 -148.3321 64.0116 0.3115 148.3141 0.6578 -63.0422 -0.0591 148.2111 -148.3777 148.3699 -63.36 0.0512 -148.5885 -0.3184 63.0928 149.1408 -149.1025 0.2618 0.8736 62.6304 -148.0054 -62.8933 -1.1366 148.2277 -0.0017 -148.5323 148.2449 -148.2495 63.2199 -0.0029 148.5276 -0.003 -63.2258 -0.2782 148.2466 -148.4178 147.9179 -63.5573 -0.2216 -147.6107 0.9141 64.2497 -148.856 62.5385 -1.611 149.554 0.9485 -63.2011 0.1824 -148.4231 147.4273 149.0901 -62.6275 1.1375 -149.154 -0.8716 62.8934 -0.2642 148.0182 -148.2168 1.3651 -146.8808 149.6925 147.7609 -0.485 -63.9117 -148.6793 63.0748 -0.3519 -0.8543 147.1901 -149.4747 -147.0234 1.021 64.3562 148.9748 -62.9808 0.3545 0.2848 -148.2351 148.4287 147.6047 -0.9152 -64.2514 -147.9302 63.5499 0.2137 0.0058 -148.2844 148.2962 148.293 0.0027 -63.4167 -148.2865 63.4233 0.0039 -0.3848 -148.717 148.1665 147.9192 -0.413 -63.5295 -148.7705 62.8973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVPP (5D, 7F) 1088 A 945 A 945 1934 1088 228 228 11496.2523976310 25 25 25 1.00e+00 60 F 0.000000 6.235103 0.000000 3.843779 7.311535 0.000000 6.263454 3.800015 6.230196 0.000000 3.855106 3.858110 6.224483 3.894841 0.000000 3.843938 3.870010 6.219840 6.230205 3.856399 0.000000 6.234918 3.830164 6.228722 6.160012 6.226143 3.860166 0.000000 6.234958 6.187048 3.869910 3.800087 6.215406 7.311602 6.200121 0.000000 6.234961 6.200023 3.860259 6.160060 7.315175 6.228796 3.841931 3.830299 0.000000 3.851303 6.222660 3.844174 7.299892 6.230491 3.844224 3.856664 6.222656 3.856708 0.000000 3.854969 6.215503 3.856189 3.894972 3.838281 6.224532 7.315080 3.857911 6.226115 6.230373 0.000000 4.658647 1.967317 5.344506 3.256497 3.269110 3.265108 3.262091 4.656117 4.658345 4.653018 4.662092 0.000000 3.270009 5.347872 1.963686 4.667706 4.668326 4.666076 4.672217 3.283031 3.280804 3.269229 3.276715 3.380826 0.000000 4.658010 3.259259 4.655721 1.974157 3.271050 4.655650 4.641992 3.259446 4.642107 5.327228 3.271184 1.771160 2.866078 0.000000 3.272179 3.276985 4.668340 3.299340 1.964164 3.271016 4.667002 4.666277 5.351109 4.665823 3.271739 1.775186 2.881587 1.775615 0.000000 3.270001 3.283212 4.665967 4.667841 3.276949 1.963676 3.280690 5.347949 4.672227 3.269083 4.668369 1.771852 2.880414 2.866124 1.779381 0.000000 4.672186 3.262354 4.669628 4.625185 4.668409 3.277770 1.965388 4.652646 3.270442 3.273180 5.349748 1.769098 2.883114 2.855785 2.879335 1.785926 0.000000 5.388918 3.256160 4.695074 3.220180 4.692576 4.695102 3.259629 3.256273 3.259655 4.686531 4.692564 1.803064 2.914536 1.786767 2.914411 2.914616 1.791523 0.000000 4.658720 4.655932 3.265286 3.256316 4.662004 5.344583 4.658328 1.967302 3.262269 4.653174 3.269060 2.878313 1.771896 1.771140 2.878407 3.380911 2.872112 1.802970 0.000000 4.672213 4.652703 3.277637 4.625187 5.349866 4.669838 3.270582 3.262257 1.965365 3.273270 4.668269 2.872218 1.785873 2.855858 3.385764 2.883255 1.778674 1.791575 1.769121 0.000000 3.279768 4.664577 3.273315 5.336179 4.674064 3.273470 3.275706 4.664512 3.275703 1.963919 4.673932 2.867148 1.780547 3.363309 2.881159 1.780538 1.779292 2.904948 2.867221 1.779357 0.000000 1.963475 4.674130 3.270917 4.688842 3.277308 3.270983 4.675361 4.674083 4.675433 3.272485 3.277241 2.872887 1.779572 2.868306 1.781378 1.779553 2.884588 3.425443 2.872977 2.884650 1.785612 0.000000 3.272213 4.666111 3.271186 3.299176 3.271530 4.668324 5.351016 3.276984 4.667172 4.665919 1.964159 2.878302 1.779420 1.775530 1.783522 2.881588 3.385647 2.914347 1.775244 2.879379 2.881187 1.781415 0.000000 6.788065 3.569543 5.783263 3.510030 5.773369 5.783125 3.582109 3.569962 3.582258 5.776402 5.773467 2.819534 4.174850 2.803723 4.170861 4.174833 2.809404 1.399166 2.819558 2.809516 4.166473 4.824591 4.170853 0.000000 7.173593 3.578313 6.272151 2.892730 5.708057 6.270988 4.414242 3.580536 4.415275 6.582404 5.708885 3.099584 4.664815 2.766424 4.320129 4.664187 3.546679 1.952402 3.100519 3.547279 4.855081 5.231878 4.320521 0.960796 0.000000 B12Br11HO(2-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1024.6754000000003 AuxInfo=1/0/N:22,13,21,23,16,15,20,19,17,14,12,18,1,3,10,11,6,5,9,8,7,4,2,24/E:(2,3,4,5,6)(7,8,9,10,11)(14,15,16,17,18)(19,20,21,22,23)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:25nBrBrBrBrBrBrBrBrBrBrBrB6B6B6B6B6B6B6B6B6B6B6B6OH/rB:;;;;;;;;;;s2;s3;s4s12;s5s12s14;s6s12s15;s7s12s16;s12s14s17;s8s13s14s18;s9s13s17s18s19;s10s13s16s17s20;s1s13s15s16s21;s11s13s14s15s19s22;s18;s24;/rC:-.0001,.0794,3.453;3.091,-1.0609,-1.8405;-3.1073,1.0533,1.4106;-.0081,-3.26,-1.846;1.9123,-2.6266,1.4828;3.1125,1.0376,1.4111;1.9277,2.5875,-1.9198;-3.0961,-1.0453,-1.8409;-1.9142,2.5972,-1.9202;.0083,3.3042,1.3476;-1.9259,-2.6168,1.4825;1.4381,-.4858,-.9419;-1.439,.4849,.5447;-.0037,-1.5145,-.9238;.8887,-1.2132,.5814;1.4414,.4778,.545;.8924,1.1962,-.9951;.0001,-.0411,-1.9346;-1.4403,-.4787,-.9423;-.8863,1.2006,-.9953;.0038,1.5277,.5103;0,.0349,1.49;-.8948,-1.2088,.5812;.0002,-.0806,-3.3332;-.001,-.991,-3.6403; 0.0649979 0.0649415 0.0584442 3 -28691.1712064 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.10D-13 1.28D-09 XBig12= 4.03D+02 4.62D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.10D-13 1.28D-09 XBig12= 9.08D+01 1.72D+00. 75 vectors produced by pass 2 Test12= 2.10D-13 1.28D-09 XBig12= 1.92D+00 1.66D-01. 75 vectors produced by pass 3 Test12= 2.10D-13 1.28D-09 XBig12= 7.24D-02 2.53D-02. 75 vectors produced by pass 4 Test12= 2.10D-13 1.28D-09 XBig12= 3.68D-04 2.53D-03. 75 vectors produced by pass 5 Test12= 2.10D-13 1.28D-09 XBig12= 1.26D-06 1.45D-04. 75 vectors produced by pass 6 Test12= 2.10D-13 1.28D-09 XBig12= 6.19D-09 8.35D-06. 26 vectors produced by pass 7 Test12= 2.10D-13 1.28D-09 XBig12= 1.55D-11 7.81D-07. 3 vectors produced by pass 8 Test12= 2.10D-13 1.28D-09 XBig12= 6.86D-14 3.39D-08. 3 vectors produced by pass 9 Test12= 2.10D-13 1.28D-09 XBig12= 6.23D-13 7.77D-08. 3 vectors produced by pass 10 Test12= 2.10D-13 1.28D-09 XBig12= 1.98D-13 5.31D-08. 3 vectors produced by pass 11 Test12= 2.10D-13 1.28D-09 XBig12= 3.11D-13 5.12D-08. 3 vectors produced by pass 12 Test12= 2.10D-13 1.28D-09 XBig12= 1.48D-13 3.16D-08. 3 vectors produced by pass 13 Test12= 2.10D-13 1.28D-09 XBig12= 1.58D-13 2.75D-08. 3 vectors produced by pass 14 Test12= 2.10D-13 1.28D-09 XBig12= 1.35D-13 3.03D-08. 3 vectors produced by pass 15 Test12= 2.10D-13 1.28D-09 XBig12= 3.19D-13 4.59D-08. 3 vectors produced by pass 16 Test12= 2.10D-13 1.28D-09 XBig12= 1.02D-13 2.23D-08. 3 vectors produced by pass 17 Test12= 2.10D-13 1.28D-09 XBig12= 1.27D-13 1.78D-08. 3 vectors produced by pass 18 Test12= 2.10D-13 1.28D-09 XBig12= 1.38D-13 2.46D-08. 3 vectors produced by pass 19 Test12= 2.10D-13 1.28D-09 XBig12= 1.01D-13 1.70D-08. 3 vectors produced by pass 20 Test12= 2.10D-13 1.28D-09 XBig12= 1.16D-13 2.03D-08. 3 vectors produced by pass 21 Test12= 2.10D-13 1.28D-09 XBig12= 1.01D-13 1.81D-08. 3 vectors produced by pass 22 Test12= 2.10D-13 1.28D-09 XBig12= 1.41D-13 1.97D-08. 3 vectors produced by pass 23 Test12= 2.10D-13 1.28D-09 XBig12= 4.96D-14 1.51D-08. 3 vectors produced by pass 24 Test12= 2.10D-13 1.28D-09 XBig12= 1.84D-13 2.54D-08. 3 vectors produced by pass 25 Test12= 2.10D-13 1.28D-09 XBig12= 5.96D-14 1.01D-08. 3 vectors produced by pass 26 Test12= 2.10D-13 1.28D-09 XBig12= 1.89D-13 3.24D-08. 3 vectors produced by pass 27 Test12= 2.10D-13 1.28D-09 XBig12= 5.76D-14 1.38D-08. 3 vectors produced by pass 28 Test12= 2.10D-13 1.28D-09 XBig12= 1.93D-13 2.38D-08. 3 vectors produced by pass 29 Test12= 2.10D-13 1.28D-09 XBig12= 4.78D-14 1.24D-08. 3 vectors produced by pass 30 Test12= 2.10D-13 1.28D-09 XBig12= 2.87D-13 2.95D-08. 3 vectors produced by pass 31 Test12= 2.10D-13 1.28D-09 XBig12= 5.02D-14 1.21D-08. 3 vectors produced by pass 32 Test12= 2.10D-13 1.28D-09 XBig12= 1.47D-13 2.22D-08. 3 vectors produced by pass 33 Test12= 2.10D-13 1.28D-09 XBig12= 5.21D-14 1.21D-08. 3 vectors produced by pass 34 Test12= 2.10D-13 1.28D-09 XBig12= 1.40D-13 2.30D-08. 3 vectors produced by pass 35 Test12= 2.10D-13 1.28D-09 XBig12= 1.24D-13 2.62D-08. 3 vectors produced by pass 36 Test12= 2.10D-13 1.28D-09 XBig12= 1.68D-13 2.91D-08. 3 vectors produced by pass 37 Test12= 2.10D-13 1.28D-09 XBig12= 2.15D-14 8.27D-09. 3 vectors produced by pass 38 Test12= 2.10D-13 1.28D-09 XBig12= 6.66D-14 1.32D-08. 3 vectors produced by pass 39 Test12= 2.10D-13 1.28D-09 XBig12= 1.89D-13 3.16D-08. 3 vectors produced by pass 40 Test12= 2.10D-13 1.28D-09 XBig12= 4.76D-14 1.06D-08. 3 vectors produced by pass 41 Test12= 2.10D-13 1.28D-09 XBig12= 6.28D-14 1.37D-08. 3 vectors produced by pass 42 Test12= 2.10D-13 1.28D-09 XBig12= 2.06D-14 6.52D-09. 3 vectors produced by pass 43 Test12= 2.10D-13 1.28D-09 XBig12= 5.63D-14 1.40D-08. 3 vectors produced by pass 44 Test12= 2.10D-13 1.28D-09 XBig12= 3.36D-14 9.21D-09. 3 vectors produced by pass 45 Test12= 2.10D-13 1.28D-09 XBig12= 1.41D-13 1.93D-08. 3 vectors produced by pass 46 Test12= 2.10D-13 1.28D-09 XBig12= 4.12D-14 1.21D-08. 3 vectors produced by pass 47 Test12= 2.10D-13 1.28D-09 XBig12= 9.13D-14 1.55D-08. 3 vectors produced by pass 48 Test12= 2.10D-13 1.28D-09 XBig12= 6.14D-14 1.67D-08. 3 vectors produced by pass 49 Test12= 2.10D-13 1.28D-09 XBig12= 4.92D-14 1.21D-08. 3 vectors produced by pass 50 Test12= 2.10D-13 1.28D-09 XBig12= 4.63D-14 1.34D-08. 3 vectors produced by pass 51 Test12= 2.10D-13 1.28D-09 XBig12= 7.16D-14 1.33D-08. 3 vectors produced by pass 52 Test12= 2.10D-13 1.28D-09 XBig12= 8.56D-14 1.64D-08. 3 vectors produced by pass 53 Test12= 2.10D-13 1.28D-09 XBig12= 4.84D-14 1.33D-08. 3 vectors produced by pass 54 Test12= 2.10D-13 1.28D-09 XBig12= 7.77D-14 1.95D-08. 2 vectors produced by pass 55 Test12= 2.10D-13 1.28D-09 XBig12= 2.99D-14 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 694 with 78 vectors. Isotropic polarizability for W= 0.000000 363.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT357013.900S 2022-11-19T22:34:08.000 -482.64502 -482.63678 -482.63677 -482.63674 -482.63674 -482.63521 -482.63520 -482.63514 -482.63437 -482.63348 -482.63347 -62.29263 -62.28441 -62.28439 -62.28439 -62.28438 -62.28286 -62.28285 -62.28279 -62.28201 -62.28111 -62.28110 -56.10812 -56.10579 -56.10561 -56.09995 -56.09995 -56.09994 -56.09993 -56.09842 -56.09842 -56.09836 -56.09758 -56.09747 -56.09745 -56.09742 -56.09741 -56.09741 -56.09741 -56.09740 -56.09739 -56.09667 -56.09666 -56.09588 -56.09587 -56.09587 -56.09587 -56.09581 -56.09581 -56.09503 -56.09503 -56.09414 -56.09414 -56.09413 -56.09413 -18.91981 -8.48307 -8.47487 -8.47487 -8.47487 -8.47486 -8.47335 -8.47334 -8.47328 -8.47250 -8.47159 -8.47158 -6.58572 -6.58545 -6.58469 -6.58447 -6.58433 -6.58386 -6.58200 -6.58014 -6.58003 -6.57986 -6.57974 -6.57499 -6.31028 -6.30299 -6.30246 -6.30235 -6.30234 -6.30226 -6.30225 -6.30083 -6.30082 -6.30077 -6.29999 -6.29904 -6.29903 -6.29449 -6.29448 -6.29440 -6.29440 -6.29437 -6.29436 -6.29436 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br Br Br Br Br Br Br Br Br Br Br B B B B B B B B B B B B O H -0.256313 -0.281838 -0.249666 -0.265856 -0.250503 -0.249673 -0.268400 -0.281896 -0.268410 -0.251723 -0.250479 0.410974 -0.073895 0.236187 -0.140616 -0.073784 0.341407 -0.268967 0.411478 0.341483 -0.004054 -0.014995 -0.140557 -0.324588 0.174684 -2.00000 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 Br Br Br Br Br Br Br Br Br Br Br B B B B B B B B B B B B O -0.256313 -0.281838 -0.249666 -0.265856 -0.250503 -0.249673 -0.268400 -0.281896 -0.268410 -0.251723 -0.250479 0.410974 -0.073895 0.236187 -0.140616 -0.073784 0.341407 -0.268967 0.411478 0.341483 -0.004054 -0.014995 -0.140557 -0.149904 -2.00000 370.823 0.001 370.925 -0.000 0.092 350.166 637.590 0.004 639.105 -0.003 -1.163 618.487 -2.6357 -2.5186 -0.0146 -0.0125 -0.0104 3.5673 66.2754 69.1772 71.0408 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 66.2754 69.1772 71.0408 73.4562 73.9530 77.8816 77.8919 80.3844 81.4555 82.8559 85.4460 85.8122 86.8930 86.9024 88.7444 89.4111 103.2363 103.4843 108.0713 142.9627 180.9345 188.2174 190.5784 191.7362 191.8674 196.3268 200.3106 204.3313 206.0818 206.7892 340.2131 398.5485 415.9986 416.2159 446.0762 449.9019 534.6764 571.6235 577.2769 578.6907 581.0851 581.8771 660.9505 664.7829 672.0523 676.0798 726.7487 730.4548 732.9255 735.5906 737.4330 761.6252 763.6307 775.7576 780.3365 874.5973 877.5748 902.9114 929.8276 935.2931 940.9584 944.3279 961.5344 974.5892 979.4499 986.4141 1107.3435 1245.7867 3831.5607 27.6352 77.8375 77.7940 64.8333 77.3614 77.1906 78.5163 42.5632 78.5663 77.7511 78.6926 63.6851 78.7832 78.3480 78.8246 54.5560 45.4610 46.9833 41.7964 1.2338 11.4896 24.5214 64.4588 21.8892 69.0821 14.5881 65.8772 10.4951 71.4463 23.6561 12.5233 11.2888 10.7130 11.5284 10.0504 12.8652 11.0499 11.0318 8.4753 10.7041 10.9314 10.6912 11.2289 9.9054 11.2769 10.7214 10.3376 11.0265 9.2165 11.0139 11.0291 10.9939 9.8004 11.0108 11.0002 11.1257 11.1563 11.1366 8.5487 11.0795 11.0598 11.0741 11.1072 10.9567 8.8141 11.0879 1.4809 5.6372 1.0654 0.0715 0.2195 0.2313 0.2061 0.2493 0.2759 0.2807 0.1620 0.3071 0.3145 0.3385 0.2763 0.3505 0.3486 0.3658 0.2570 0.2855 0.2964 0.2876 0.0149 0.2216 0.5118 1.3794 0.4741 1.4984 0.3313 1.5574 0.2582 1.7878 0.5960 0.8540 1.0565 1.0923 1.1767 1.1783 1.5343 1.8612 2.1238 1.6641 2.1120 2.1747 2.1328 2.8902 2.5792 3.0009 2.8873 3.2169 3.4664 2.9170 3.5113 3.5338 3.7574 3.3671 3.9041 3.9465 5.0141 5.0622 5.3492 4.3547 5.7104 5.7695 5.8184 6.0504 6.1316 4.9819 6.3565 1.0699 5.1547 9.2158 1.2200 0.0105 0.0000 0.1485 0.0035 0.0133 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