Gaussian 09 GINC-N147 CRAIGMI Ru_N-AlCo3-Evac-b3lyp-ls-pcmbb. From the converged PCo4 structure ES64L-G09RevE.01 2-Jun-2020 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 279 279 C1[X(Al2Co3H2O69RuW18)] C1[X(Al2Co3H2O69RuW18)] UB3LYP Gen FOpt #p opt ub3lyp gen pseudo=read scrf=(PCM,solvent=h2o) guess=read scf=(xqc,converg=6) 4744.911276000001 -14 10 AuxInfo=1/0/N:76;77;1;2;4;71;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;72;73;74;75;3;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95/rA:95CoCoRuCoHHOOOO3OOOOO1O1O3O3O4O4O3O3O3O3OOOOOOOOOOO1O1OOOOO1O1O3OOOO1O1OOOOO1O1OOO1O1OOO1O1O1O1OOOOOOOO1O1OOAl4Al4WWWWWWWWWWWWWWWWWW/rB:;;;;;s2;s1;s3;s2s4;;;;;;;;;s1s2s3;s1s2s4;;;;;;;;;;;;;;;;;;;;;;;s1s4;s3;;;;;;;;;;;;;;;s3;s4;;;;;;;s1;s2;s3;s4;s5s6;;;;;s17s19s21s23;s18s20s22s24;s7s13s15s17s37s74;s8s14s16s18s38s75;s23s29s31s51s69s72;s24s30s32s52s70s73;s21s25s27s41s43s45;s22s26s28s42s44s46;s11s45s47s49s65;s12s46s48s50s66;s21s27s29s63s65s67;s22s28s30s64s66s68;s10s13s17s25s39s62;s9s14s18s26s40s61;s33s49s51s53s55;s34s50s52s54s56;s11s33s35s37s39;s12s34s36s38s40;s23s31s55s57s59s74;s24s32s56s58s60s75;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/558925/Gau-18446.inp" -scrdir="/localscratch/558925/" chk=Ru_N-AlCo3-Evac-b3lyp-ls-pcmbb.chk nprocs=40 mem=100GB #p opt ub3lyp gen pseudo=read scrf=(PCM,solvent=h2o) guess=read scf=(x 1/14=-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=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=1,74=-5,116=2/1,2,3 4/5=1/1 5/5=2,6=6,8=3,13=1,38=6,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=1,74=-5,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=6,8=3,13=1,38=5,53=1/2,8 7//1,2,3,16 1/14=-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=1/1 99/9=1/99 Ru_N-AlCo3-Evac-b3lyp-ls-pcmbb. From the converged PCo4 structure 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 59 59 102 59 1 1 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 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 27 27 184 184 184 184 184 184 184 184 184 184 184 184 184 184 184 184 184 184 58.9331978 58.9331978 101.9037000 58.9331978 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 26.9815413 26.9815413 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 7 7 0 7 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 5 5 6 6 7 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 19 20 21 21 21 22 22 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 36 37 37 38 38 39 39 40 40 41 42 43 44 45 45 46 46 47 48 49 49 50 50 51 51 52 52 53 54 55 55 56 56 57 58 59 60 61 62 63 64 65 65 66 66 67 68 69 70 72 73 74 74 75 75 8 9 19 20 43 7 10 19 20 44 9 19 44 59 69 20 41 71 62 71 78 79 89 88 84 92 85 93 78 88 79 89 78 79 76 78 88 77 79 76 77 76 82 86 77 87 76 77 81 95 82 88 83 89 82 86 83 87 80 86 81 87 80 94 81 95 90 92 91 93 92 93 78 92 79 93 88 92 89 93 82 83 82 83 82 84 83 85 84 85 84 90 85 91 80 90 81 91 90 91 90 94 91 95 94 95 94 95 89 88 86 87 84 86 85 87 86 87 80 81 80 81 78 94 79 95 2.0952 2.1815 2.1081 2.0905 2.1564 2.1166 2.1556 2.1079 2.0906 2.182 2.1507 2.0532 2.151 2.0706 2.0703 2.0449 1.9341 0.9813 1.9344 0.9813 1.7864 1.787 1.8397 1.8262 1.939 1.9395 1.9382 1.9387 2.0287 1.9044 1.9989 1.9203 1.7582 1.7578 1.7927 2.236 2.2561 1.7953 2.2382 1.7879 1.768 1.7928 2.2561 2.2358 1.7954 2.2381 1.7878 1.7989 2.2519 2.2523 1.933 1.9319 1.9412 1.9409 1.9034 2.0302 1.9201 1.999 1.9738 1.9058 1.9461 1.9264 1.9612 1.9622 1.9561 1.9558 1.9307 1.9466 1.9499 1.9289 1.7506 1.7525 2.0709 1.884 2.0655 1.8889 2.051 1.8904 2.0352 1.901 1.7686 1.7564 1.8262 1.8396 2.0512 1.8904 2.0353 1.9012 1.7506 1.7525 1.9468 1.9305 1.9289 1.9498 2.0287 1.9045 2.0729 1.8827 1.7506 1.752 1.9046 2.0286 1.8828 2.0731 1.7567 1.7565 1.8033 1.7941 1.7563 1.7687 1.7581 1.7576 1.8843 2.0703 1.8893 2.0648 1.7866 1.7873 1.8032 1.7942 1.7567 1.7564 1.9067 1.9729 1.9265 1.9465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 A289 A290 A291 A292 A293 A294 A295 A296 A297 A298 A299 A300 A301 A302 A303 A304 A305 A306 A307 A308 A309 A310 A311 A312 A313 A314 A315 A316 A317 A318 A319 A320 8 8 8 9 9 19 19 20 7 7 7 10 10 19 19 20 9 9 9 19 19 19 44 59 2 1 1 1 3 2 84 85 78 79 76 76 78 77 1 1 1 2 2 3 1 1 1 2 2 4 76 76 82 77 77 77 81 82 83 82 83 80 81 80 81 90 91 78 79 88 89 5 1 2 2 3 82 83 84 85 80 81 90 91 3 6 84 85 3 5 78 79 17 17 17 19 19 21 18 18 18 20 20 22 7 7 7 7 7 13 13 13 13 15 15 15 17 17 37 8 8 8 8 8 14 14 14 14 16 16 16 18 18 38 29 29 29 29 31 31 31 51 51 69 24 24 24 24 30 30 30 30 32 32 32 52 52 70 21 21 21 21 25 25 25 25 27 27 27 41 41 43 26 26 26 26 28 28 28 42 42 44 11 11 11 11 45 45 45 47 47 49 12 12 12 12 46 46 46 48 48 50 21 21 21 21 21 27 27 27 27 29 29 29 63 63 65 22 22 22 22 22 28 28 28 28 30 30 30 64 64 66 10 10 10 10 10 13 13 13 13 17 17 25 25 39 9 9 9 9 14 14 14 26 26 40 33 33 33 33 49 49 49 51 51 53 34 34 34 34 50 50 50 52 52 54 11 11 11 11 33 33 33 35 35 37 12 12 12 12 34 34 34 36 36 38 31 31 31 31 55 55 55 57 57 59 24 24 24 24 32 32 32 32 56 56 56 58 58 60 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 8 9 9 9 10 11 12 13 14 17 17 17 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 24 24 24 25 26 27 28 29 30 31 32 33 34 37 38 39 40 41 43 44 44 44 45 46 49 50 51 52 55 56 59 62 65 66 69 71 74 75 76 76 76 76 76 76 77 77 77 77 77 77 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 79 79 79 79 79 79 79 79 79 79 79 79 79 79 79 80 80 80 80 80 80 80 80 80 80 81 81 81 81 81 81 81 81 81 81 81 81 81 81 82 82 82 82 82 82 82 82 82 82 82 82 82 82 83 83 83 83 83 83 83 83 83 83 84 84 84 84 84 84 84 84 84 84 85 85 85 85 85 85 85 85 85 85 86 86 86 86 86 86 86 86 86 86 86 86 86 86 86 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 88 88 88 88 88 88 88 88 88 88 88 88 88 88 89 89 89 89 89 89 89 89 89 89 90 90 90 90 90 90 90 90 90 90 91 91 91 91 91 91 91 91 91 91 92 92 92 92 92 92 92 92 92 92 93 93 93 93 93 93 93 93 93 93 94 94 94 94 94 94 94 94 94 94 95 95 95 95 95 95 95 95 95 95 95 95 95 95 9 20 43 19 20 20 43 43 10 19 44 19 20 20 44 44 19 44 69 44 59 69 59 69 78 79 3 89 89 88 92 93 88 89 78 88 88 79 2 3 76 3 76 76 2 4 77 4 77 77 82 86 86 87 81 95 95 88 89 86 87 86 87 94 95 92 93 92 93 92 93 82 82 3 83 83 84 85 90 91 90 91 94 95 94 88 86 87 80 6 94 95 19 21 23 21 23 23 20 22 24 22 24 24 13 15 17 37 74 15 17 37 74 17 37 74 37 74 74 14 16 18 38 75 16 18 38 75 18 38 75 38 75 75 31 51 69 72 51 69 72 69 72 72 30 32 52 70 32 52 70 73 52 70 73 70 73 73 25 27 43 45 27 41 43 45 41 43 45 43 45 45 28 42 44 46 42 44 46 44 46 46 45 47 49 65 47 49 65 49 65 65 46 48 50 66 48 50 66 50 66 66 27 29 63 65 67 29 63 65 67 63 65 67 65 67 67 28 30 64 66 68 30 64 66 68 64 66 68 66 68 68 13 17 25 39 62 17 25 39 62 25 39 39 62 62 14 26 40 61 26 40 61 40 61 61 49 51 53 55 51 53 55 53 55 55 50 52 54 56 52 54 56 54 56 56 33 35 37 39 35 37 39 37 39 39 34 36 38 40 36 38 40 38 40 40 55 57 59 74 57 59 74 59 74 74 32 56 60 75 56 58 60 75 58 60 75 60 75 75 91.3452 93.9212 93.664 83.1329 92.6389 84.1384 91.747 84.2436 91.0088 92.7239 91.7774 91.7281 84.2626 84.141 83.1464 92.6506 85.2077 85.7728 94.1262 85.2204 94.6389 94.6347 94.1106 85.9901 137.9338 137.1609 93.0652 132.6997 129.9266 133.4754 154.0225 152.5059 115.1515 115.8626 120.7844 121.9479 95.3243 120.535 95.3304 98.1439 120.1897 98.1449 120.2006 119.542 96.3863 97.5324 119.6985 97.5071 119.6898 120.6818 121.9774 120.7603 95.3304 120.5405 121.5306 121.5327 93.9765 150.7771 150.8805 115.1264 115.8519 150.8297 150.9408 114.0471 114.6889 152.8099 153.5675 118.4363 118.2087 117.3643 117.999 97.6611 133.4063 93.0401 132.7112 129.9227 117.3657 117.9834 152.7986 153.5685 118.2618 117.8949 118.2834 117.898 140.0439 97.6515 118.4484 118.2098 140.044 105.0063 150.8087 150.9282 110.5154 108.0803 108.2017 110.5206 111.1965 108.2226 111.5148 107.5456 108.0255 111.5183 110.0615 108.0301 88.9015 103.2306 89.3736 162.0319 95.2275 96.5335 73.2632 82.1477 160.6412 163.7994 93.2847 100.8857 73.1623 87.8484 88.4503 89.5886 103.0508 89.9192 162.7749 94.2044 97.5587 73.7127 82.7216 160.4304 164.467 93.2584 100.255 73.1539 87.0832 88.2225 160.9137 87.3645 92.6428 98.4077 83.0607 90.8448 99.049 160.1137 96.4831 103.1768 85.9459 74.6438 73.2051 89.4354 159.8614 86.6481 93.5353 99.3228 82.702 91.6198 98.4281 162.5931 93.9819 103.1444 83.9908 75.101 89.366 74.5076 158.5714 97.2864 90.3004 85.2078 102.4999 94.0553 84.7445 100.5577 95.6478 163.6112 159.9909 98.866 89.8664 86.416 99.9226 92.8197 85.2269 102.2482 94.7824 162.935 88.8791 100.0938 83.4286 158.9245 100.2022 159.4706 91.7748 99.874 100.5161 88.7508 88.1867 100.0021 84.0822 159.5151 99.7348 159.5532 91.4746 100.2359 100.2397 89.2662 73.252 87.8716 163.7751 73.1648 89.3638 160.6587 96.4952 82.1496 88.8458 100.9193 88.4776 95.2566 93.2862 103.221 162.013 73.7161 87.087 164.4755 73.172 89.8996 160.4394 97.5407 82.7466 89.5822 100.2712 88.2138 94.1944 93.2621 103.0495 162.777 94.004 89.3338 90.3292 163.5961 100.5848 75.069 158.5774 84.7264 102.4579 84.0263 74.5145 85.2407 97.3279 95.6476 92.8275 89.86 162.9211 102.2617 159.9872 85.2343 99.911 86.4021 98.8791 94.782 84.524 160.1085 100.1927 88.6428 88.6338 100.1973 160.1072 99.3922 91.5783 99.3904 83.1175 159.4679 99.6956 88.5751 88.5448 99.6971 159.4735 100.1891 92.9015 100.1895 83.4199 100.0837 158.9359 88.8501 99.8782 88.7835 159.455 100.5199 100.2052 91.7792 84.0712 99.9851 159.5262 88.1667 100.2355 89.2966 159.5436 100.2483 99.7368 91.477 83.0124 99.0296 90.8133 160.9105 96.4956 160.0949 87.4084 103.1699 98.4304 92.676 74.6411 73.1987 89.4311 85.9374 82.6837 98.4475 91.6202 159.8497 93.9924 162.5812 86.6583 103.1441 99.3144 93.5369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A321 A322 A323 A324 A325 A326 A327 A328 A329 A330 A331 A332 A333 A334 A335 A336 A337 A338 A339 A340 A341 A342 A343 A344 8 9 7 10 9 44 41 62 24 21 17 24 8 9 7 10 9 44 41 62 24 21 17 24 1 1 2 2 3 3 5 6 81 82 88 95 1 1 2 2 3 3 5 6 81 82 88 95 19 43 20 44 59 69 71 71 73 41 62 58 19 43 20 44 59 69 71 71 73 41 62 58 9 8 10 7 19 9 1 2 30 25 10 32 9 8 10 7 19 9 1 2 30 25 10 32 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.4781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 185.0092 175.2714 182.7863 179.8466 179.899 169.9013 169.8275 185.2687 181.2772 189.9186 173.0886 177.7583 182.791 183.3098 174.9988 180.1053 180.1378 181.4621 178.5512 166.8705 190.0148 181.5396 167.4917 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453 D454 D455 D456 D457 D458 D459 D460 D461 D462 D463 D464 D465 D466 D467 D468 D469 D470 D471 D472 D473 D474 D475 D476 D477 D478 D479 D480 D481 D482 D483 D484 D485 D486 D487 D488 D489 D490 D491 D492 D493 D494 D495 D496 D497 D498 D499 D500 D501 D502 D503 D504 D505 D506 D507 D508 D509 D510 D511 D512 D513 D514 D515 D516 D517 D518 D519 D520 D521 D522 D523 D524 D525 D526 D527 D528 D529 D530 D531 D532 9 20 43 78 78 78 79 79 79 8 8 19 19 20 20 3 89 9 9 9 20 20 20 43 43 43 8 8 8 9 9 9 19 19 19 43 43 43 8 19 20 10 19 44 7 19 20 1 89 88 88 7 7 7 10 10 10 20 20 20 44 44 44 10 10 10 19 19 19 44 44 44 7 7 19 19 20 20 19 19 44 44 69 69 9 9 9 44 44 44 59 59 59 69 69 69 9 9 19 19 59 59 82 2 83 19 44 69 9 19 59 88 2 2 2 2 2 1 1 1 1 1 1 1 1 1 3 3 3 3 2 2 2 2 2 92 92 92 92 84 84 84 84 93 93 93 93 85 85 85 85 88 88 88 88 88 78 78 78 78 78 89 89 89 89 89 79 79 79 79 78 78 78 88 88 88 76 76 76 76 76 88 88 88 88 88 76 76 76 76 78 78 78 78 79 79 79 77 77 77 77 77 1 1 1 2 2 2 3 3 3 1 1 1 2 2 2 4 4 4 82 82 82 86 86 86 76 76 76 76 86 86 86 86 76 76 76 76 76 82 82 82 82 82 87 87 87 77 77 77 77 77 81 81 81 95 95 95 77 77 77 77 95 95 95 95 77 77 77 77 81 81 81 81 88 88 88 88 88 82 82 82 82 82 89 89 89 89 83 83 83 83 86 86 86 86 86 82 82 82 82 82 87 87 87 87 83 83 83 83 83 86 86 86 86 80 80 80 80 80 87 87 87 87 87 81 81 81 81 81 94 94 94 94 80 80 80 80 95 95 95 95 95 81 81 81 81 81 92 92 92 92 90 90 90 90 93 93 93 93 91 91 91 91 92 92 92 92 92 78 78 78 78 93 93 93 93 93 79 79 79 79 92 92 92 92 92 88 88 88 88 93 93 93 93 89 89 89 89 5 5 5 5 1 1 1 1 1 2 2 2 2 3 3 3 3 84 84 84 84 84 82 82 82 82 85 85 85 85 83 83 83 83 90 90 90 90 84 84 84 84 91 91 91 91 85 85 85 85 90 90 90 90 80 80 80 80 91 91 91 91 91 81 81 81 81 94 94 94 94 90 90 90 90 95 95 95 95 91 91 91 91 91 3 3 3 3 6 6 6 6 86 86 86 86 84 84 84 84 84 87 87 87 87 85 85 85 85 85 3 3 3 3 94 94 94 94 94 78 78 78 78 95 95 95 95 95 79 79 79 79 79 1 1 1 7 7 7 8 8 8 1 1 1 1 1 1 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 9 9 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 41 44 44 3 3 3 3 3 3 62 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 11 11 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 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 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 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 41 41 41 41 43 43 43 43 43 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 56 59 59 59 59 62 62 62 62 65 65 65 65 65 65 65 65 65 66 66 66 66 66 66 66 66 66 69 69 69 69 74 74 74 74 74 74 74 74 74 75 75 75 75 75 75 75 75 75 75 8 8 8 20 20 20 19 19 19 9 9 9 9 9 9 43 43 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 43 43 43 7 7 7 10 10 10 59 59 44 44 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 44 44 44 44 44 44 9 9 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 44 44 44 44 44 44 71 69 69 59 59 59 69 69 69 71 78 78 78 78 78 79 79 79 79 79 89 89 89 89 89 89 89 89 88 88 88 88 88 84 84 84 84 92 92 92 92 85 85 85 85 93 93 93 93 78 78 78 78 78 88 88 88 88 88 79 79 79 79 79 89 89 89 89 76 76 76 76 76 76 78 78 78 78 78 78 78 78 78 78 88 88 88 88 88 88 88 88 77 77 77 79 79 79 79 79 76 76 76 76 76 76 76 76 76 77 77 77 77 77 77 77 77 77 76 76 76 76 76 76 82 82 82 82 82 82 82 82 86 86 86 86 86 86 86 86 86 86 77 77 77 87 87 87 87 87 77 77 77 77 77 77 81 81 81 81 81 81 81 81 95 95 95 95 95 95 95 95 82 82 82 82 82 88 88 88 88 88 83 83 83 83 89 89 89 89 82 82 82 82 82 86 86 86 86 86 83 83 83 83 87 87 87 87 87 80 80 80 80 86 86 86 86 86 81 81 81 81 81 87 87 87 87 87 80 80 80 80 94 94 94 94 81 81 81 81 81 95 95 95 95 95 90 90 90 90 92 92 92 92 91 91 91 91 93 93 93 93 78 78 78 78 78 92 92 92 92 79 79 79 79 79 93 93 93 93 88 88 88 88 88 92 92 92 92 89 89 89 89 93 93 93 93 82 82 82 82 82 82 82 82 82 83 83 83 83 83 83 83 83 82 82 82 82 82 84 84 84 84 83 83 83 83 85 85 85 85 84 84 84 84 90 90 90 90 85 85 85 85 91 91 91 91 80 80 80 80 90 90 90 90 81 81 81 81 81 91 91 91 91 90 90 90 90 94 94 94 94 91 91 91 91 95 95 95 95 95 94 94 94 94 88 88 88 88 84 84 84 84 86 86 86 86 86 85 85 85 85 87 87 87 87 87 80 80 80 80 78 78 78 78 78 94 94 94 94 79 79 79 79 79 95 95 95 95 95 79 79 79 1 4 77 2 3 76 3 89 3 89 3 89 82 82 2 3 76 2 3 76 2 3 76 2 4 77 2 4 77 2 4 77 2 4 77 82 82 82 78 78 78 88 88 88 94 94 3 83 1 3 76 1 3 76 1 3 76 1 3 76 1 4 77 1 4 77 1 4 77 3 83 3 83 3 83 1 89 1 89 1 89 1 2 76 1 2 76 1 2 76 1 2 76 2 83 2 83 2 83 6 80 80 94 94 94 80 80 80 5 13 15 17 37 74 14 16 18 38 75 14 26 40 61 14 26 40 61 13 17 25 39 62 45 47 49 65 33 35 37 39 46 48 50 66 34 36 38 40 7 15 17 37 74 10 17 25 39 62 8 16 18 38 75 9 26 40 61 19 21 23 19 21 23 7 13 15 37 74 7 13 15 37 74 10 13 25 39 10 13 25 39 20 22 24 8 14 16 38 75 17 21 23 17 21 23 17 21 23 18 22 24 18 22 24 18 22 24 17 19 23 17 19 23 25 27 43 45 25 27 43 45 27 29 63 65 67 27 29 63 65 67 18 20 24 28 30 64 66 68 18 20 22 18 20 22 30 32 52 70 30 32 52 70 32 56 60 75 32 56 60 75 21 27 41 43 45 10 13 17 39 62 28 42 44 46 9 14 40 61 21 25 41 43 45 21 29 63 65 67 26 42 44 46 22 30 64 66 68 31 51 69 72 21 27 63 65 67 24 32 52 70 73 22 28 64 66 68 29 51 69 72 55 57 59 74 24 30 52 70 73 24 56 58 60 75 49 51 53 55 11 35 37 39 50 52 54 56 12 36 38 40 7 13 15 17 74 11 33 35 39 8 14 16 18 75 12 34 36 40 10 13 17 25 62 11 33 35 37 9 14 26 61 12 34 36 38 25 27 43 45 21 25 27 41 45 26 28 42 46 26 28 42 46 21 25 27 41 43 11 47 49 65 26 28 42 44 12 48 50 66 11 45 47 65 33 51 53 55 12 46 48 66 34 52 54 56 29 31 69 72 33 49 53 55 24 30 32 70 73 34 50 54 56 33 49 51 53 31 57 59 74 34 50 52 54 24 32 58 60 75 31 55 57 74 10 13 25 39 11 45 47 49 21 27 29 63 67 12 46 48 50 22 28 30 64 68 29 31 51 72 7 13 15 17 37 31 55 57 59 8 14 16 18 38 24 32 56 58 60 -32.3567 60.3814 144.8523 -60.0885 37.9565 169.8557 61.6314 -37.0045 -167.7522 -177.333 25.154 4.9087 -152.6043 88.6784 -68.8346 -61.9701 142.7925 93.8509 -5.1873 -136.4488 0.4696 -98.5686 130.1699 -83.5605 177.4012 46.1397 -174.8214 86.7018 -45.2082 -83.2905 178.2326 46.3227 -0.4744 -98.9512 129.1388 91.884 -6.5928 -138.5028 112.7384 -69.7544 -153.6831 31.1512 -60.6271 -143.8476 -23.018 69.7381 153.6722 55.9914 -145.5808 61.9632 -142.8349 174.6745 -86.2881 44.9818 83.5818 -177.3808 -46.1108 -0.4696 98.5678 -130.1623 -93.861 5.1763 136.4463 -91.8625 6.6367 138.5183 0.4744 98.9737 -129.1447 83.303 -178.1978 -46.3161 87.6335 -114.9008 -4.8975 152.5683 -88.6692 68.7965 -5.0216 153.4761 -90.5682 67.9294 89.294 -112.2084 5.2424 -91.3775 136.9247 91.3882 -5.2317 -136.9295 -174.8629 88.5172 -43.1806 -88.5215 174.8586 43.1608 90.5427 -67.9154 5.0097 -153.4485 -89.3121 112.2297 -66.2225 -56.0564 145.5478 61.1311 146.6585 -33.2034 -146.6901 -61.1744 33.1645 66.1422 -54.7516 -151.2053 18.5199 5.1109 106.3018 55.4103 153.0745 -18.3026 -7.7821 -105.3719 -47.4085 112.7514 35.5559 -148.1913 162.4616 -37.3785 -114.574 61.6788 46.5664 -28.4159 -112.4379 -38.357 150.0445 -130.3091 129.5273 30.6209 -38.2818 -30.6208 -129.5311 38.3429 130.3076 131.3496 -129.0834 -29.6948 41.9898 29.7061 129.0938 -42.0282 -131.3406 80.1615 -176.6466 -9.5147 -84.2152 -22.567 -78.8946 9.3445 22.3018 84.6962 179.3319 -81.004 175.8845 9.032 83.543 20.4561 79.3761 -18.004 -83.6169 -177.6512 -59.674 179.2695 62.2927 60.247 -60.8095 -177.7863 50.6323 139.6735 -167.8555 -133.6542 -44.6228 -81.7538 7.2875 59.7585 93.9598 -177.0089 -44.972 -139.2945 45.4288 132.1282 86.6261 -7.6964 177.0269 -96.2737 58.3117 -179.1307 -62.7547 -49.0953 -138.6903 163.9575 134.1432 45.1187 -118.5982 0.9973 121.2144 -1.0197 118.5758 -121.2071 120.1973 -120.2072 0.01 1.0338 -119.2146 120.9055 119.2365 -1.0119 -120.8917 -119.8889 119.8627 -0.0171 60.8423 -60.211 177.8056 -179.2217 59.7249 -62.2585 -45.4478 139.2871 44.921 -132.1231 -177.0388 7.6961 -86.67 96.2859 -139.6941 44.5762 167.9919 133.6291 -50.7081 -7.2791 176.9913 -59.5931 -93.9559 81.707 179.1034 -58.3412 62.7304 138.7096 -45.0894 -164.0281 -134.1029 49.1156 -178.9456 59.0882 -62.8852 62.896 -59.0702 178.9564 44.5374 -140.8821 132.2545 -49.047 175.6623 -9.7572 -96.6207 82.0778 140.8822 -132.2716 49.0455 -44.541 9.7588 96.605 -82.0779 -175.6644 70.2859 82.8976 -119.7289 -19.045 145.1741 19.0092 -82.8685 -70.2865 -145.1768 119.7254 -70.5262 129.7464 27.369 -135.9653 -27.3652 70.534 135.9593 -129.7556 -9.334 -22.319 -179.3097 78.9274 -84.6731 9.5069 22.4907 176.6483 84.2101 -80.176 17.9903 177.653 -79.3885 83.6203 -9.0186 -20.4177 -175.8923 -83.5416 80.9988 69.9644 129.7721 -30.3202 -134.0593 -56.9583 -69.3911 136.782 -130.1642 32.2064 -58.9007 -74.2397 -132.281 30.2813 134.2288 59.4531 70.4034 -134.3181 132.6892 -30.2323 -25.6832 -86.1186 74.8988 178.3845 86.1175 -178.3779 -74.9055 25.6851 12.3733 28.2541 86.8922 -76.5959 179.8613 -12.3716 -86.8885 -179.8633 76.593 -28.2541 -29.4871 40.9192 -128.8952 131.8072 29.3804 128.5184 -131.0146 -39.1906 30.0119 -36.7087 128.7257 -131.1797 -30.2585 -129.3721 130.3403 37.9994 13.9563 74.7477 170.8979 -0.0644 -88.2849 18.0412 86.0764 -174.1019 -73.3791 -11.0674 -75.193 -172.4057 -0.0695 87.4204 -15.5041 -86.3439 173.3813 73.2104 11.5236 -74.7361 1.2047 86.3114 -176.7745 -87.9025 -20.2454 172.0582 71.0358 -10.4563 73.6427 -88.1588 173.2181 88.5885 21.0156 -171.5932 -70.9321 44.085 -144.1925 -47.5887 129.9568 28.4414 112.4284 -46.5739 -150.1025 38.5851 -112.7045 47.459 148.2505 -35.4497 37.3609 -162.4756 -61.684 114.6157 -1.2144 -86.2937 74.7549 176.8371 -11.7443 87.9196 -172.0256 20.1695 -71.0081 88.1266 -73.6759 -173.2624 10.3662 -88.5665 171.5947 -20.9122 70.9429 -29.3728 39.2946 -128.5228 131.0198 29.4761 -131.8228 128.8793 -40.9598 30.2089 -38.132 129.3415 -130.3852 -29.9711 131.2278 -128.6832 36.8368 -88.5303 74.9277 1.9535 173.3014 19.5327 89.2612 -170.6282 -70.8405 2.1958 88.9684 -73.9044 -2.1584 -171.9065 -23.1705 -88.9905 171.4176 70.5185 -89.1994 -19.4429 70.9037 170.6931 -74.9693 -173.3174 -2.2157 88.487 88.9705 23.0684 -70.5352 -171.4339 -2.1737 73.9292 171.9486 2.2299 -88.9346 55.8322 -15.6168 155.3017 -105.3945 47.6575 144.2052 -44.0574 -129.9662 -18.0962 73.3926 174.1112 -86.0775 0.0474 -74.7524 88.2839 -170.8637 -14.1276 15.5705 -73.1951 -173.363 86.3675 0.0493 75.1684 -87.4469 172.3635 10.9795 105.431 -55.7987 15.8732 -155.2961 -32.1915 69.4813 -136.7657 56.9821 130.1867 -69.9766 -129.7679 134.0453 30.3059 30.2274 -70.451 134.3147 -59.4768 -132.6945 58.9128 74.2533 132.2864 -134.2108 -30.2642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 570 570 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 109746 NPrTT= 673790 LenC2= 79499 LenP2D= 263059. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1496 RedAO= T EigKep= 1.39D-04 NBF= 1496 NBsUse= 1496 1.00D-06 EigRej= -1.00D+00 NBFU= 1496 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 570 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.00414 0.00468 0.00508 0.00517 0.00529 0.00555 0.00643 0.00662 0.00671 0.00742 0.00767 0.00900 0.00945 0.00953 0.00986 0.01029 0.01042 0.01075 0.01084 0.01099 0.01128 0.01157 0.01163 0.01207 0.01218 0.01252 0.01267 0.01343 0.01358 0.01391 0.01417 0.01462 0.01490 0.01605 0.01635 0.01708 0.01778 0.01871 0.01932 0.02004 0.02060 0.02132 0.02204 0.02275 0.02338 0.02505 0.02553 0.02880 0.02920 0.03232 0.03330 0.03373 0.03593 0.03667 0.03694 0.03832 0.03882 0.03982 0.04062 0.04200 0.04288 0.04456 0.04483 0.04572 0.04715 0.04780 0.05030 0.05062 0.05162 0.05472 0.05513 0.05622 0.05923 0.06069 0.06186 0.06353 0.06442 0.06910 0.07027 0.07110 0.07329 0.07499 0.07571 0.07727 0.07918 0.07972 0.08345 0.08472 0.08518 0.08622 0.08819 0.08834 0.09041 0.09066 0.09102 0.09291 0.09391 0.09489 0.09669 0.09760 0.09763 0.09997 0.10082 0.10161 0.10297 0.10472 0.10566 0.10714 0.10762 0.10786 0.10887 0.11042 0.11169 0.11282 0.11353 0.11428 0.11548 0.11669 0.11721 0.11945 0.12017 0.12073 0.12091 0.12249 0.12310 0.12338 0.12463 0.12572 0.12605 0.12681 0.12773 0.12908 0.12999 0.13044 0.13192 0.13378 0.13569 0.13691 0.13837 0.14193 0.14406 0.14441 0.14584 0.14620 0.14713 0.14819 0.14906 0.15097 0.15189 0.15233 0.15337 0.15342 0.15498 0.15638 0.15694 0.15802 0.15840 0.15912 0.16015 0.16129 0.16154 0.16331 0.16401 0.16437 0.16635 0.16786 0.16822 0.16888 0.16928 0.17055 0.17156 0.17227 0.17314 0.17407 0.17424 0.17485 0.17624 0.17761 0.17774 0.17906 0.18003 0.18082 0.18114 0.18120 0.18195 0.18239 0.18370 0.18475 0.18538 0.18676 0.18918 0.19048 0.19122 0.19356 0.19749 0.19892 0.20088 0.20164 0.20543 0.20743 0.21120 0.21167 0.21321 0.21677 0.21820 0.22000 0.22245 0.22262 0.22621 0.22722 0.22828 0.22993 0.23180 0.23368 0.23382 0.23426 0.23497 0.23560 0.23570 0.23604 0.23698 0.23769 0.23893 0.23934 0.24155 0.24204 0.24306 0.24425 0.24581 0.24697 0.24831 0.24983 0.25154 0.25252 0.25389 0.25494 0.25544 0.25685 0.25891 0.25913 0.26163 0.26367 0.26750 0.26988 0.27538 0.28413 0.29022 0.31764 0.32622 0.33246 0.35109 0.36054 0.36271 0.37722 0.38159 0.39120 0.39591 0.41490 0.41853 0.41961 0.42077 0.42142 0.42237 0.42278 0.42289 0.42601 0.42880 0.42899 0.42966 0.43105 0.43175 0.43210 0.43611 0.45088 0.47664 0.49036 0.50549 0.73483 RFO step: Lambda=-1.04481209D-07. 1 2 0.00008948 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 A289 A290 A291 A292 A293 A294 A295 A296 A297 A298 A299 A300 A301 A302 A303 A304 A305 A306 A307 A308 A309 A310 A311 A312 A313 A314 A315 A316 A317 A318 A319 A320 A321 A322 A323 A324 A325 A326 A327 A328 A329 A330 A331 A332 A333 A334 A335 A336 A337 A338 A339 A340 A341 A342 A343 A344 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453 D454 D455 D456 D457 D458 D459 D460 D461 D462 D463 D464 D465 D466 D467 D468 D469 D470 D471 D472 D473 D474 D475 D476 D477 D478 D479 D480 D481 D482 D483 D484 D485 D486 D487 D488 D489 D490 D491 D492 D493 D494 D495 D496 D497 D498 D499 D500 D501 D502 D503 D504 D505 D506 D507 D508 D509 D510 D511 D512 D513 D514 D515 D516 D517 D518 D519 D520 D521 D522 D523 D524 D525 D526 D527 D528 D529 D530 D531 D532 3.96000 4.12389 3.98357 3.95058 4.07425 3.99941 4.07392 3.98355 3.95024 4.12430 4.06448 3.87958 4.06412 3.91308 3.91250 3.86473 3.65495 1.85454 3.65458 1.85456 3.37624 3.37712 3.47632 3.45073 3.66436 3.66498 3.66282 3.66301 3.83441 3.59832 3.77696 3.62852 3.32214 3.32163 3.38753 4.22614 4.26376 3.39273 4.22975 3.37926 3.34122 3.38775 4.26383 4.22614 3.39272 4.23017 3.37880 3.39929 4.25643 4.25650 3.65241 3.65105 3.66810 3.66806 3.59690 3.83644 3.62857 3.77675 3.72993 3.60202 3.67777 3.64057 3.70605 3.70761 3.69596 3.69592 3.64895 3.67845 3.68438 3.64527 3.30822 3.31178 3.91189 3.56102 3.90284 3.56962 3.87680 3.57209 3.84580 3.59247 3.34232 3.31894 3.45076 3.47633 3.87704 3.57201 3.84592 3.59247 3.30821 3.31180 3.67882 3.64840 3.64544 3.68413 3.83406 3.59892 3.91642 3.55815 3.30818 3.31076 3.59909 3.83418 3.55830 3.91653 3.31969 3.31924 3.40750 3.39076 3.31899 3.34236 3.32216 3.32154 3.56136 3.91135 3.56973 3.90265 3.37636 3.37715 3.40745 3.39070 3.31971 3.31925 3.60324 3.72859 3.64069 3.67788 1.59315 1.63955 1.63550 1.45101 1.61673 1.46834 1.60160 1.47064 1.58864 1.61819 1.60170 1.60118 1.47059 1.46842 1.45098 1.61698 1.48755 1.49804 1.64214 1.48771 1.65168 1.65130 1.64227 1.50073 2.40798 2.39426 1.62379 2.31657 2.26717 2.32881 2.68765 2.66184 2.00971 2.02224 2.10810 2.12814 1.66353 2.10393 1.66392 1.71305 2.09734 1.71301 2.09758 2.08686 1.68243 1.70221 2.08926 1.70206 2.08907 2.10581 2.12864 2.10788 1.66361 2.10385 2.12100 2.12112 1.64009 2.63120 2.63421 2.00957 2.02235 2.63201 2.63445 1.99093 2.00220 2.66667 2.67998 2.06726 2.06316 2.04824 2.05963 1.70425 2.32839 1.62374 2.31625 2.26735 2.04811 2.05949 2.66674 2.68005 2.06375 2.05786 2.06373 2.05785 2.44427 1.70415 2.06741 2.06320 2.44453 1.83258 2.63216 2.63461 1.92917 1.88628 1.88849 1.92912 1.94040 1.88875 1.94636 1.87708 1.88526 1.94645 1.92093 1.88540 1.55111 1.80187 1.55941 2.82754 1.66153 1.68469 1.27867 1.43424 2.80410 2.85891 1.62845 1.76098 1.27687 1.53345 1.54412 1.56350 1.79865 1.56936 2.84107 1.64411 1.70274 1.28654 1.44403 2.79996 2.87045 1.62752 1.74991 1.27690 1.51976 1.53966 2.80860 1.52493 1.61701 1.71702 1.44938 1.58560 1.72907 2.79422 1.68419 1.80081 1.49993 1.30260 1.27756 1.56078 2.78990 1.51249 1.63238 1.73360 1.44336 1.59888 1.71818 2.83750 1.64066 1.80011 1.46563 1.31079 1.55982 1.30029 2.76727 1.69813 1.57630 1.48696 1.78893 1.64168 1.47885 1.75536 1.66909 2.85556 2.79220 1.72575 1.56825 1.50840 1.74404 1.61985 1.48758 1.78477 1.65419 2.84363 1.55137 1.74681 1.45619 2.77421 1.74886 2.78348 1.60185 1.74296 1.75400 1.54893 1.53895 1.74518 1.46742 2.78417 1.74072 2.78465 1.59669 1.74942 1.74960 1.55816 1.27842 1.53397 2.85864 1.27691 1.55903 2.80435 1.68413 1.43388 1.55039 1.76130 1.54456 1.66220 1.62859 1.80181 2.82698 1.28642 1.51978 2.87059 1.27690 1.56924 2.79984 1.70279 1.44420 1.56363 1.74997 1.53940 1.64401 1.62775 1.79858 2.84103 1.64124 1.55980 1.57657 2.85552 1.75542 1.31047 2.76748 1.47861 1.78839 1.46613 1.30017 1.48738 1.69853 1.66919 1.61991 1.56826 2.84337 1.78486 2.79217 1.48762 1.74400 1.50821 1.72578 1.65435 1.47512 2.79509 1.74834 1.54717 1.54720 1.74840 2.79510 1.73437 1.59862 1.73430 1.45087 2.78340 1.74010 1.54577 1.54559 1.74015 2.78342 1.74849 1.62126 1.74846 1.45615 1.74666 2.77433 1.55103 1.74307 1.54930 2.78333 1.75411 1.74881 1.60185 1.46744 1.74514 2.78417 1.53886 1.74951 1.55822 2.78456 1.74965 1.74072 1.59666 1.44887 1.72874 1.58495 2.80863 1.68383 2.79447 1.52567 1.80070 1.71737 1.61757 1.30260 1.27753 1.56091 1.49974 1.44328 1.71834 1.59885 2.78972 1.64060 2.83759 1.51252 1.80005 1.73362 1.63244 3.04416 3.22865 3.05923 3.19034 3.13923 3.14018 2.96574 2.96545 3.23353 3.16377 3.31522 3.02094 3.10259 3.19011 3.19964 3.05433 3.14271 3.14408 3.16696 3.11614 2.91272 3.31678 3.16789 2.92336 -0.56595 1.05245 2.52712 -1.04834 0.66285 2.96469 1.07536 -0.64621 -2.92840 -3.09535 0.44006 0.08524 -2.66253 1.54716 -1.20061 -1.08238 2.49263 1.63853 -0.09010 -2.38152 0.00883 -1.71980 2.27197 -1.45805 3.09651 0.80509 -3.05080 1.51338 -0.78828 -1.45441 3.10977 0.80811 -0.00892 -1.72793 2.25359 1.60333 -0.11568 -2.41733 1.96738 -1.21763 -2.68229 0.54350 -1.05857 -2.51084 -0.40120 1.21756 2.68234 0.97759 -2.54110 1.08233 -2.49303 3.04816 -1.50636 0.78519 1.45804 -3.09647 -0.80492 -0.00883 1.71984 -2.27180 -1.63878 0.08989 2.38144 -1.60291 0.11623 2.41763 0.00892 1.72806 -2.25372 1.45436 -3.10969 -0.80829 1.52978 -2.00601 -0.08505 2.66235 -1.54702 1.20038 -0.08720 2.67816 -1.58050 1.18487 1.55861 -1.95921 0.09108 -1.59537 2.38930 1.59557 -0.09088 -2.38939 -3.05163 1.54511 -0.75341 -1.54480 3.05193 0.75342 1.58014 -1.18470 0.08700 -2.67783 -1.55918 1.95917 -1.15522 -0.97932 2.53999 1.06644 2.55948 -0.57962 -2.56097 -1.06812 0.57835 1.15471 -0.95532 -2.63849 0.32351 0.09030 1.85577 0.96817 2.67273 -0.31837 -0.13514 -1.83789 -0.82821 1.96694 0.61909 -2.58737 2.83638 -0.65166 -1.99951 1.07721 0.81258 -0.49641 -1.96246 -0.67094 2.61889 -2.27297 2.26201 0.53591 -0.66620 -0.53601 -2.26223 0.66696 2.27286 2.29250 -2.25293 -0.51830 0.73297 0.51833 2.25305 -0.73318 -2.29239 1.39877 -3.08327 -0.16605 -1.46964 -0.39139 -1.37750 0.16309 0.39012 1.47789 3.12937 -1.41381 3.06967 0.15762 1.45813 0.35643 1.38531 -0.31332 -1.45934 -3.10063 -1.04128 3.12871 1.08722 1.05119 -1.06200 -3.10349 0.88358 2.43724 -2.93108 -2.33267 -0.77845 -1.42650 0.12716 1.04203 1.64043 -3.08853 -0.78418 -2.43082 0.79357 2.30654 1.51231 -0.13433 3.09007 -1.68015 1.01777 -3.12619 -1.09518 -0.85719 -2.42080 2.86116 2.34078 0.78709 -2.06970 0.01785 2.11581 -0.01810 2.06946 -2.11577 2.09778 -2.09785 0.00011 0.01782 -2.08108 2.10985 2.08132 -0.01759 -2.10985 -2.09223 2.09205 -0.00021 1.06230 -1.05092 3.10363 -3.12800 1.04196 -1.08667 -0.79358 2.43098 0.78390 -2.30623 -3.09019 0.13437 -1.51271 1.68034 -2.43777 0.77795 2.93348 2.33247 -0.88475 -0.12710 3.08862 -1.03903 -1.64004 1.42592 3.12603 -1.01798 1.09511 2.42086 -0.78711 -2.86178 -2.34052 0.85708 -3.12335 1.03113 -1.09776 1.09789 -1.03081 3.12348 0.77749 -2.45844 2.30868 -0.85576 3.06585 -0.17008 -1.68615 1.43260 2.45836 -2.30883 0.85576 -0.77754 0.17008 1.68607 -1.43252 -3.06582 1.22830 1.44913 -2.08848 -0.33088 2.53526 0.33070 -1.44891 -1.22843 -2.53521 2.08841 -1.22929 2.26519 0.47819 -2.37242 -0.47800 1.22966 2.37238 -2.26510 -0.16304 -0.39039 -3.12928 1.37748 -1.47789 0.16603 0.39164 3.08358 1.46977 -1.39862 0.31285 3.10044 -1.38560 1.45933 -0.15748 -0.35645 -3.06975 -1.45796 1.41379 1.22032 2.26334 -0.53051 -2.34111 -0.99250 -1.20853 2.38846 -2.27012 0.56310 -1.02842 -1.29524 -2.30903 0.52794 2.34205 1.03802 1.22916 -2.34412 2.31606 -0.52746 -0.44923 -1.50326 1.30679 3.11302 1.50340 -3.11329 -1.30730 0.44853 0.21575 0.49201 1.51626 -1.33693 3.13921 -0.21575 -1.51625 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-2.34220 -0.52815 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.001205 0.000089 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.213816e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 5 5 6 6 7 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 19 20 21 21 21 22 22 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 36 37 37 38 38 39 39 40 40 41 42 43 44 45 45 46 46 47 48 49 49 50 50 51 51 52 52 53 54 55 55 56 56 57 58 59 60 61 62 63 64 65 65 66 66 67 68 69 70 72 73 74 74 75 75 8 9 19 20 43 7 10 19 20 44 9 19 44 59 69 20 41 71 62 71 78 79 89 88 84 92 85 93 78 88 79 89 78 79 76 78 88 77 79 76 77 76 82 86 77 87 76 77 81 95 82 88 83 89 82 86 83 87 80 86 81 87 80 94 81 95 90 92 91 93 92 93 78 92 79 93 88 92 89 93 82 83 82 83 82 84 83 85 84 85 84 90 85 91 80 90 81 91 90 91 90 94 91 95 94 95 94 95 89 88 86 87 84 86 85 87 86 87 80 81 80 81 78 94 79 95 2.0955 2.1823 2.108 2.0906 2.156 2.1164 2.1558 2.108 2.0904 2.1825 2.1508 2.053 2.1506 2.0707 2.0704 2.0451 1.9341 0.9814 1.9339 0.9814 1.7866 1.7871 1.8396 1.826 1.9391 1.9394 1.9383 1.9384 2.0291 1.9042 1.9987 1.9201 1.758 1.7577 1.7926 2.2364 2.2563 1.7954 2.2383 1.7882 1.7681 1.7927 2.2563 2.2364 1.7954 2.2385 1.788 1.7988 2.2524 2.2524 1.9328 1.9321 1.9411 1.9411 1.9034 2.0302 1.9202 1.9986 1.9738 1.9061 1.9462 1.9265 1.9612 1.962 1.9558 1.9558 1.9309 1.9466 1.9497 1.929 1.7506 1.7525 2.0701 1.8844 2.0653 1.889 2.0515 1.8903 2.0351 1.9011 1.7687 1.7563 1.8261 1.8396 2.0516 1.8902 2.0352 1.9011 1.7506 1.7525 1.9467 1.9307 1.9291 1.9496 2.0289 1.9045 2.0725 1.8829 1.7506 1.752 1.9046 2.029 1.883 2.0725 1.7567 1.7565 1.8032 1.7943 1.7563 1.7687 1.758 1.7577 1.8846 2.0698 1.889 2.0652 1.7867 1.7871 1.8031 1.7943 1.7567 1.7565 1.9068 1.9731 1.9266 1.9463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 A289 A290 A291 A292 A293 A294 A295 A296 A297 A298 A299 A300 A301 A302 A303 A304 A305 A306 A307 A308 A309 A310 A311 A312 A313 A314 A315 A316 A317 A318 A319 A320 8 8 8 9 9 19 19 20 7 7 7 10 10 19 19 20 9 9 9 19 19 19 44 59 2 1 1 1 3 2 84 85 78 79 76 76 78 77 1 1 1 2 2 3 1 1 1 2 2 4 76 76 82 77 77 77 81 82 83 82 83 80 81 80 81 90 91 78 79 88 89 5 1 2 2 3 82 83 84 85 80 81 90 91 3 6 84 85 3 5 78 79 17 17 17 19 19 21 18 18 18 20 20 22 7 7 7 7 7 13 13 13 13 15 15 15 17 17 37 8 8 8 8 8 14 14 14 14 16 16 16 18 18 38 29 29 29 29 31 31 31 51 51 69 24 24 24 24 30 30 30 30 32 32 32 52 52 70 21 21 21 21 25 25 25 25 27 27 27 41 41 43 26 26 26 26 28 28 28 42 42 44 11 11 11 11 45 45 45 47 47 49 12 12 12 12 46 46 46 48 48 50 21 21 21 21 21 27 27 27 27 29 29 29 63 63 65 22 22 22 22 22 28 28 28 28 30 30 30 64 64 66 10 10 10 10 10 13 13 13 13 17 17 25 25 39 9 9 9 9 14 14 14 26 26 40 33 33 33 33 49 49 49 51 51 53 34 34 34 34 50 50 50 52 52 54 11 11 11 11 33 33 33 35 35 37 12 12 12 12 34 34 34 36 36 38 31 31 31 31 55 55 55 57 57 59 24 24 24 24 32 32 32 32 56 56 56 58 58 60 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 8 9 9 9 10 11 12 13 14 17 17 17 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 24 24 24 25 26 27 28 29 30 31 32 33 34 37 38 39 40 41 43 44 44 44 45 46 49 50 51 52 55 56 59 62 65 66 69 71 74 75 76 76 76 76 76 76 77 77 77 77 77 77 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 79 79 79 79 79 79 79 79 79 79 79 79 79 79 79 80 80 80 80 80 80 80 80 80 80 81 81 81 81 81 81 81 81 81 81 81 81 81 81 82 82 82 82 82 82 82 82 82 82 82 82 82 82 83 83 83 83 83 83 83 83 83 83 84 84 84 84 84 84 84 84 84 84 85 85 85 85 85 85 85 85 85 85 86 86 86 86 86 86 86 86 86 86 86 86 86 86 86 87 87 87 87 87 87 87 87 87 87 87 87 87 87 87 88 88 88 88 88 88 88 88 88 88 88 88 88 88 89 89 89 89 89 89 89 89 89 89 90 90 90 90 90 90 90 90 90 90 91 91 91 91 91 91 91 91 91 91 92 92 92 92 92 92 92 92 92 92 93 93 93 93 93 93 93 93 93 93 94 94 94 94 94 94 94 94 94 94 95 95 95 95 95 95 95 95 95 95 95 95 95 95 9 20 43 19 20 20 43 43 10 19 44 19 20 20 44 44 19 44 69 44 59 69 59 69 78 79 3 89 89 88 92 93 88 89 78 88 88 79 2 3 76 3 76 76 2 4 77 4 77 77 82 86 86 87 81 95 95 88 89 86 87 86 87 94 95 92 93 92 93 92 93 82 82 3 83 83 84 85 90 91 90 91 94 95 94 88 86 87 80 6 94 95 19 21 23 21 23 23 20 22 24 22 24 24 13 15 17 37 74 15 17 37 74 17 37 74 37 74 74 14 16 18 38 75 16 18 38 75 18 38 75 38 75 75 31 51 69 72 51 69 72 69 72 72 30 32 52 70 32 52 70 73 52 70 73 70 73 73 25 27 43 45 27 41 43 45 41 43 45 43 45 45 28 42 44 46 42 44 46 44 46 46 45 47 49 65 47 49 65 49 65 65 46 48 50 66 48 50 66 50 66 66 27 29 63 65 67 29 63 65 67 63 65 67 65 67 67 28 30 64 66 68 30 64 66 68 64 66 68 66 68 68 13 17 25 39 62 17 25 39 62 25 39 39 62 62 14 26 40 61 26 40 61 40 61 61 49 51 53 55 51 53 55 53 55 55 50 52 54 56 52 54 56 54 56 56 33 35 37 39 35 37 39 37 39 39 34 36 38 40 36 38 40 38 40 40 55 57 59 74 57 59 74 59 74 74 32 56 60 75 56 58 60 75 58 60 75 60 75 75 91.2807 93.9393 93.7075 83.1367 92.632 84.1296 91.7649 84.2615 91.0226 92.7153 91.7707 91.7408 84.2586 84.1342 83.1353 92.6464 85.2306 85.8311 94.0879 85.2393 94.6343 94.6127 94.095 85.9856 137.9673 137.181 93.0363 132.7296 129.8992 133.4309 153.9911 152.5123 115.1479 115.8656 120.7851 121.9337 95.3135 120.5465 95.3353 98.1506 120.1687 98.1484 120.1824 119.5685 96.3963 97.5294 119.7056 97.521 119.6949 120.6543 121.9622 120.7726 95.3179 120.5415 121.5246 121.5313 93.97 150.7566 150.929 115.14 115.8721 150.8032 150.9428 114.0719 114.7178 152.7889 153.5514 118.4451 118.2103 117.3557 118.008 97.6461 133.407 93.0332 132.7116 129.9097 117.3483 117.9998 152.7932 153.5554 118.2442 117.9065 118.243 117.9059 140.0465 97.6407 118.454 118.2126 140.0611 104.9994 150.8117 150.9519 110.5333 108.0762 108.2028 110.5303 111.1769 108.2174 111.5185 107.5487 108.0176 111.5236 110.0613 108.0256 88.8721 103.2396 89.3477 162.0059 95.1989 96.5254 73.2624 82.1761 160.6632 163.8032 93.3036 100.8965 73.1595 87.8605 88.4717 89.5819 103.0551 89.9175 162.7814 94.2007 97.5599 73.7132 82.737 160.4257 164.4649 93.25 100.2622 73.1607 87.076 88.2163 160.9207 87.3721 92.6481 98.3777 83.0434 90.8484 99.0682 160.097 96.4971 103.1789 85.9398 74.6338 73.1986 89.4259 159.8497 86.659 93.5283 99.3277 82.6984 91.6093 98.4447 162.5767 94.0032 103.1385 83.9747 75.1025 89.3713 74.501 158.5531 97.2957 90.3151 85.1965 102.4984 94.0611 84.7319 100.5745 95.6319 163.6113 159.9811 98.878 89.8541 86.4251 99.9262 92.8108 85.2321 102.2599 94.778 162.9278 88.8867 100.0851 83.4334 158.9503 100.202 159.4819 91.7794 99.8643 100.4969 88.747 88.1754 99.9916 84.0767 159.5212 99.7362 159.5489 91.4834 100.2343 100.2445 89.276 73.248 87.8901 163.788 73.1617 89.3261 160.6777 96.4937 82.1554 88.8308 100.9152 88.4967 95.2369 93.3111 103.2358 161.9742 73.7066 87.0768 164.4729 73.1612 89.9108 160.4192 97.5624 82.7464 89.5895 100.266 88.201 94.1948 93.263 103.0508 162.7792 94.0361 89.3698 90.3307 163.6092 100.5781 75.0844 158.5648 84.7179 102.4675 84.0028 74.4945 85.2203 97.3184 95.6375 92.8141 89.8546 162.913 102.2648 159.9797 85.2344 99.9236 86.4143 98.8801 94.7875 84.5183 160.1469 100.1726 88.6465 88.6483 100.1758 160.1476 99.3723 91.5941 99.3679 83.1285 159.4768 99.7004 88.5663 88.5556 99.7031 159.4785 100.181 92.8916 100.1792 83.4313 100.0761 158.9575 88.8674 99.8706 88.7681 159.4732 100.5031 100.1994 91.7792 84.078 99.9891 159.5214 88.1704 100.2393 89.2794 159.5436 100.2478 99.7358 91.4817 83.0143 99.0494 90.8109 160.9227 96.4764 160.1116 87.4146 103.1727 98.3978 92.6797 74.6333 73.1972 89.4335 85.9289 82.694 98.4538 91.6071 159.8392 93.9997 162.5822 86.6612 103.1355 99.3291 93.5317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A321 A322 A323 A324 A325 A326 A327 A328 A329 A330 A331 A332 A333 A334 A335 A336 A337 A338 A339 A340 A341 A342 A343 8 9 7 10 9 44 41 62 24 21 17 24 8 9 7 10 9 44 41 62 24 21 17 1 1 2 2 3 3 5 6 81 82 88 95 1 1 2 2 3 3 5 6 81 82 88 19 43 20 44 59 69 71 71 73 41 62 58 19 43 20 44 59 69 71 71 73 41 62 9 8 10 7 19 9 1 2 30 25 10 32 9 8 10 7 19 9 1 2 30 25 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.4173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.9882 175.2812 182.7933 179.8649 179.9191 169.9242 169.9076 185.2675 181.2704 189.9478 173.0871 177.7655 182.7801 183.3261 175.0004 180.0637 180.1425 181.4533 178.5417 166.8867 190.0375 181.5067 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453 D454 D455 D456 D457 D458 D459 D460 D461 D462 D463 D464 D465 D466 D467 D468 D469 D470 D471 D472 D473 D474 D475 D476 D477 D478 D479 D480 D481 D482 D483 D484 D485 D486 D487 D488 D489 D490 D491 D492 D493 D494 D495 D496 D497 D498 D499 D500 D501 D502 D503 D504 D505 D506 D507 D508 D509 D510 D511 D512 D513 D514 D515 D516 D517 D518 D519 D520 D521 D522 D523 D524 D525 D526 D527 D528 D529 D530 D531 9 20 43 78 78 78 79 79 79 8 8 19 19 20 20 3 89 9 9 9 20 20 20 43 43 43 8 8 8 9 9 9 19 19 19 43 43 43 8 19 20 10 19 44 7 19 20 1 89 88 88 7 7 7 10 10 10 20 20 20 44 44 44 10 10 10 19 19 19 44 44 44 7 7 19 19 20 20 19 19 44 44 69 69 9 9 9 44 44 44 59 59 59 69 69 69 9 9 19 19 59 59 82 2 83 19 44 69 9 19 59 88 2 2 2 2 2 1 1 1 1 1 1 1 1 1 3 3 3 3 2 2 2 2 2 92 92 92 92 84 84 84 84 93 93 93 93 85 85 85 85 88 88 88 88 88 78 78 78 78 78 89 89 89 89 89 79 79 79 79 78 78 78 88 88 88 76 76 76 76 76 88 88 88 88 88 76 76 76 76 78 78 78 78 79 79 79 77 77 77 77 77 1 1 1 2 2 2 3 3 3 1 1 1 2 2 2 4 4 4 82 82 82 86 86 86 76 76 76 76 86 86 86 86 76 76 76 76 76 82 82 82 82 82 87 87 87 77 77 77 77 77 81 81 81 95 95 95 77 77 77 77 95 95 95 95 77 77 77 77 81 81 81 81 88 88 88 88 88 82 82 82 82 82 89 89 89 89 83 83 83 83 86 86 86 86 86 82 82 82 82 82 87 87 87 87 83 83 83 83 83 86 86 86 86 80 80 80 80 80 87 87 87 87 87 81 81 81 81 81 94 94 94 94 80 80 80 80 95 95 95 95 95 81 81 81 81 81 92 92 92 92 90 90 90 90 93 93 93 93 91 91 91 91 92 92 92 92 92 78 78 78 78 93 93 93 93 93 79 79 79 79 92 92 92 92 92 88 88 88 88 93 93 93 93 89 89 89 89 5 5 5 5 1 1 1 1 1 2 2 2 2 3 3 3 3 84 84 84 84 84 82 82 82 82 85 85 85 85 83 83 83 83 90 90 90 90 84 84 84 84 91 91 91 91 85 85 85 85 90 90 90 90 80 80 80 80 91 91 91 91 91 81 81 81 81 94 94 94 94 90 90 90 90 95 95 95 95 91 91 91 91 91 3 3 3 3 6 6 6 6 86 86 86 86 84 84 84 84 84 87 87 87 87 85 85 85 85 85 3 3 3 3 94 94 94 94 94 78 78 78 78 95 95 95 95 95 79 79 79 79 1 1 1 7 7 7 8 8 8 1 1 1 1 1 1 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 9 9 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 41 44 44 3 3 3 3 3 3 62 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 11 11 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 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 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 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 41 41 41 41 43 43 43 43 43 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 56 59 59 59 59 62 62 62 62 65 65 65 65 65 65 65 65 65 66 66 66 66 66 66 66 66 66 69 69 69 69 74 74 74 74 74 74 74 74 74 75 75 75 75 75 75 75 75 75 8 8 8 20 20 20 19 19 19 9 9 9 9 9 9 43 43 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 43 43 43 7 7 7 10 10 10 59 59 44 44 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 44 44 44 44 44 44 9 9 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 44 44 44 44 44 44 71 69 69 59 59 59 69 69 69 71 78 78 78 78 78 79 79 79 79 79 89 89 89 89 89 89 89 89 88 88 88 88 88 84 84 84 84 92 92 92 92 85 85 85 85 93 93 93 93 78 78 78 78 78 88 88 88 88 88 79 79 79 79 79 89 89 89 89 76 76 76 76 76 76 78 78 78 78 78 78 78 78 78 78 88 88 88 88 88 88 88 88 77 77 77 79 79 79 79 79 76 76 76 76 76 76 76 76 76 77 77 77 77 77 77 77 77 77 76 76 76 76 76 76 82 82 82 82 82 82 82 82 86 86 86 86 86 86 86 86 86 86 77 77 77 87 87 87 87 87 77 77 77 77 77 77 81 81 81 81 81 81 81 81 95 95 95 95 95 95 95 95 82 82 82 82 82 88 88 88 88 88 83 83 83 83 89 89 89 89 82 82 82 82 82 86 86 86 86 86 83 83 83 83 87 87 87 87 87 80 80 80 80 86 86 86 86 86 81 81 81 81 81 87 87 87 87 87 80 80 80 80 94 94 94 94 81 81 81 81 81 95 95 95 95 95 90 90 90 90 92 92 92 92 91 91 91 91 93 93 93 93 78 78 78 78 78 92 92 92 92 79 79 79 79 79 93 93 93 93 88 88 88 88 88 92 92 92 92 89 89 89 89 93 93 93 93 82 82 82 82 82 82 82 82 82 83 83 83 83 83 83 83 83 82 82 82 82 82 84 84 84 84 83 83 83 83 85 85 85 85 84 84 84 84 90 90 90 90 85 85 85 85 91 91 91 91 80 80 80 80 90 90 90 90 81 81 81 81 81 91 91 91 91 90 90 90 90 94 94 94 94 91 91 91 91 95 95 95 95 95 94 94 94 94 88 88 88 88 84 84 84 84 86 86 86 86 86 85 85 85 85 87 87 87 87 87 80 80 80 80 78 78 78 78 78 94 94 94 94 79 79 79 79 79 95 95 95 95 79 79 79 1 4 77 2 3 76 3 89 3 89 3 89 82 82 2 3 76 2 3 76 2 3 76 2 4 77 2 4 77 2 4 77 2 4 77 82 82 82 78 78 78 88 88 88 94 94 3 83 1 3 76 1 3 76 1 3 76 1 3 76 1 4 77 1 4 77 1 4 77 3 83 3 83 3 83 1 89 1 89 1 89 1 2 76 1 2 76 1 2 76 1 2 76 2 83 2 83 2 83 6 80 80 94 94 94 80 80 80 5 13 15 17 37 74 14 16 18 38 75 14 26 40 61 14 26 40 61 13 17 25 39 62 45 47 49 65 33 35 37 39 46 48 50 66 34 36 38 40 7 15 17 37 74 10 17 25 39 62 8 16 18 38 75 9 26 40 61 19 21 23 19 21 23 7 13 15 37 74 7 13 15 37 74 10 13 25 39 10 13 25 39 20 22 24 8 14 16 38 75 17 21 23 17 21 23 17 21 23 18 22 24 18 22 24 18 22 24 17 19 23 17 19 23 25 27 43 45 25 27 43 45 27 29 63 65 67 27 29 63 65 67 18 20 24 28 30 64 66 68 18 20 22 18 20 22 30 32 52 70 30 32 52 70 32 56 60 75 32 56 60 75 21 27 41 43 45 10 13 17 39 62 28 42 44 46 9 14 40 61 21 25 41 43 45 21 29 63 65 67 26 42 44 46 22 30 64 66 68 31 51 69 72 21 27 63 65 67 24 32 52 70 73 22 28 64 66 68 29 51 69 72 55 57 59 74 24 30 52 70 73 24 56 58 60 75 49 51 53 55 11 35 37 39 50 52 54 56 12 36 38 40 7 13 15 17 74 11 33 35 39 8 14 16 18 75 12 34 36 40 10 13 17 25 62 11 33 35 37 9 14 26 61 12 34 36 38 25 27 43 45 21 25 27 41 45 26 28 42 46 26 28 42 46 21 25 27 41 43 11 47 49 65 26 28 42 44 12 48 50 66 11 45 47 65 33 51 53 55 12 46 48 66 34 52 54 56 29 31 69 72 33 49 53 55 24 30 32 70 73 34 50 54 56 33 49 51 53 31 57 59 74 34 50 52 54 24 32 58 60 75 31 55 57 74 10 13 25 39 11 45 47 49 21 27 29 63 67 12 46 48 50 22 28 30 64 68 29 31 51 72 7 13 15 17 37 31 55 57 59 8 14 16 18 38 24 32 56 58 -32.4264 60.3008 144.7935 -60.0652 37.9788 169.8642 61.6135 -37.0249 -167.785 -177.3507 25.2139 4.8838 -152.5516 88.6458 -68.7896 -62.0156 142.8174 93.8811 -5.1622 -136.4509 0.506 -98.5373 130.174 -83.5399 177.4168 46.1281 -174.7979 86.7101 -45.1652 -83.3314 178.1766 46.3013 -0.5113 -99.0033 129.1214 91.8643 -6.6277 -138.503 112.7227 -69.765 -153.6837 31.14 -60.6516 -143.8604 -22.987 69.761 153.6868 56.012 -145.5943 62.0129 -142.8403 174.6465 -86.3081 44.9882 83.5397 -177.4149 -46.1186 -0.5061 98.5393 -130.1644 -93.8953 5.1501 136.4464 -91.8397 6.6597 138.5202 0.5113 99.0107 -129.1288 83.3287 -178.1719 -46.3113 87.65 -114.936 -4.8728 152.5413 -88.6375 68.7765 -4.9963 153.4474 -90.556 67.8878 89.3015 -112.2547 5.2184 -91.4082 136.8968 91.4196 -5.207 -136.902 -174.8454 88.528 -43.1669 -88.5105 174.8629 43.1679 90.5352 -67.8782 4.9849 -153.4285 -89.3347 112.2519 -66.1892 -56.1107 145.5308 61.1022 146.6473 -33.21 -146.7329 -61.1986 33.1368 66.1601 -54.7357 -151.1742 18.5357 5.1741 106.3278 55.4722 153.1363 -18.2412 -7.7431 -105.3032 -47.4528 112.6971 35.4712 -148.2456 162.5127 -37.3375 -114.5634 61.7198 46.5574 -28.442 -112.4407 -38.4423 150.0513 -130.2319 129.6035 30.7054 -38.1704 -30.7111 -129.6162 38.214 130.2254 131.3505 -129.0831 -29.6962 41.9963 29.698 129.0904 -42.0082 -131.3444 80.1438 -176.6586 -9.5142 -84.2039 -22.4248 -78.925 9.3441 22.3522 84.6768 179.2996 -81.0056 175.8794 9.0307 83.5446 20.4217 79.3722 -17.9519 -83.6143 -177.6533 -59.6611 179.2621 62.2931 60.2288 -60.8481 -177.817 50.6252 139.6436 -167.9385 -133.6523 -44.6022 -81.7326 7.2857 59.7037 93.9898 -176.96 -44.9303 -139.276 45.4684 132.1548 86.6492 -7.6965 177.0479 -96.2657 58.3142 -179.1173 -62.749 -49.1134 -138.7019 163.9326 134.1171 45.0971 -118.5853 1.0229 121.227 -1.037 118.5711 -121.2247 120.1941 -120.1977 0.0064 1.0213 -119.2372 120.8853 119.2507 -1.0078 -120.8852 -119.876 119.8655 -0.012 60.8654 -60.2133 177.8249 -179.2211 59.7002 -62.2617 -45.4689 139.2849 44.9143 -132.1375 -177.0549 7.6989 -86.6717 96.2765 -139.6741 44.5734 168.0763 133.6407 -50.6923 -7.2824 176.9652 -59.532 -93.9675 81.6994 179.1085 -58.3262 62.7455 138.7053 -45.0979 -163.9682 -134.1017 49.1069 -178.9548 59.0797 -62.8973 62.9045 -59.0611 178.962 44.5467 -140.8585 132.2774 -49.0316 175.6603 -9.7448 -96.609 82.0821 140.8539 -132.2862 49.0313 -44.5499 9.745 96.6049 -82.0775 -175.6588 70.3763 83.0288 -119.6613 -18.9582 145.2598 18.9477 -83.0167 -70.3839 -145.2571 119.657 -70.4331 129.7859 27.3983 -135.9295 -27.3877 70.4544 135.9271 -129.7804 -9.3413 -22.3679 -179.2945 78.924 -84.6768 9.5131 22.4391 176.6761 84.2118 -80.135 17.9251 177.642 -79.3888 83.6132 -9.0229 -20.4231 -175.884 -83.5351 81.0042 69.9193 129.6798 -30.3959 -134.1355 -56.8663 -69.2434 136.8489 -130.0682 32.263 -58.9239 -74.2118 -132.2974 30.2487 134.1894 59.4744 70.4254 -134.3082 132.7004 -30.2215 -25.739 -86.1303 74.8737 178.3631 86.1383 -178.3785 -74.9025 25.6991 12.3616 28.19 86.8751 -76.6004 179.8634 -12.3614 -86.8746 -179.8576 76.6091 -28.1775 -29.5442 40.8487 -128.9308 131.7938 29.4518 128.5845 -130.9683 -39.1843 30.0212 -36.7544 128.7423 -131.175 -30.2511 -129.3696 130.3464 38.0383 13.8888 74.7212 170.8619 -0.0824 -88.3092 18.0981 86.1006 -174.0884 -73.3727 -11.0289 -75.1742 -172.3898 -0.0548 87.4292 -15.5554 -86.3712 173.3533 73.1826 11.5766 -74.7643 1.1951 86.2841 -176.8125 -87.9181 -20.1966 172.0472 71.0423 -10.4174 73.6395 -88.148 173.2271 88.5945 20.9898 -171.5825 -70.9212 44.1202 -144.1862 -47.5726 129.9795 28.4458 112.4165 -46.5713 -150.1016 38.5628 -112.6773 47.4735 148.2679 -35.4264 37.3224 -162.5268 -61.7324 114.5734 -1.2132 -86.279 74.7613 176.8422 -11.7156 87.9379 -172.0149 20.1637 -71.0161 88.1371 -73.6482 -173.239 10.3835 -88.5843 171.5893 -20.9753 70.931 -29.4358 39.2558 -128.5785 130.9843 29.5307 -131.806 128.9139 -40.8558 30.2497 -38.0448 129.3709 -130.3492 -30.0204 131.1787 -128.7385 36.7864 -88.5488 74.9227 1.972 173.3127 19.5493 89.2625 -170.6464 -70.8799 2.1845 88.9477 -73.9066 -2.1905 -171.9226 -23.1115 -88.9866 171.4135 70.5276 -89.226 -19.5189 70.9157 170.6864 -74.9511 -173.3214 -2.2161 88.5146 88.9832 23.0788 -70.5302 -171.4179 -2.1825 73.9095 171.9349 2.2227 -88.9338 55.8415 -15.5909 155.3308 -105.3978 47.5987 144.1805 -44.1149 -130.001 -18.1242 73.3999 174.118 -86.0814 0.0604 -74.7337 88.3105 -170.8406 -14.0709 15.5783 -73.1783 -173.3494 86.3808 0.0486 75.1584 -87.4409 172.3754 10.9464 105.4889 -55.7496 15.8945 -155.2676 -32.2659 69.2474 -136.8445 56.8839 130.0848 -69.885 -129.6828 134.148 30.4078 30.2339 -70.4109 134.3258 -59.4683 -132.6932 58.917 74.1931 132.2893 -134.2007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 lanl2dz 76 77 6-31g(d) 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 6-31g(d) 5 6 6-31g(d,p) 1 27 17 D and up 1 2 2 434.1076104 78.8402758 19.6037749 -10.00000000 -66.72402760 -11.71922430 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 151.2307582 169.6790026 64.9909423 12.5076287 3.00000000 20.15531100 413.37622440 133.87277050 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 92.7319924 121.1910183 48.6265909 11.9966971 5.00000000 6.18923530 326.32159190 73.87889700 0.00000000 0.00000000 0.00000000 0.00000000 2 27 17 D and up 1 2 2 434.1076104 78.8402758 19.6037749 -10.00000000 -66.72402760 -11.71922430 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 151.2307582 169.6790026 64.9909423 12.5076287 3.00000000 20.15531100 413.37622440 133.87277050 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 92.7319924 121.1910183 48.6265909 11.9966971 5.00000000 6.18923530 326.32159190 73.87889700 0.00000000 0.00000000 0.00000000 0.00000000 3 44 16 F and up 0 1 2 2 2 554.3796303 155.1066871 48.4976263 14.7701594 5.2077363 -0.05152700 -20.18165360 -105.99669150 -42.21667880 -3.76750240 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 66.7118060 77.3503632 18.3571445 11.8404727 8.1179479 2.95783440 25.37487070 536.12623720 -651.20572210 381.38169430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.9937915 13.9399212 15.2118246 10.5460691 7.5539486 4.96515570 23.88615010 464.46313440 -714.44517880 377.55035940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 60.3444595 45.2100305 19.1190074 4.2712090 3.03529880 23.29017230 146.09266200 28.91297700 0.00000000 0.00000000 0.00000000 0.00000000 4 27 17 D and up 1 2 2 434.1076104 78.8402758 19.6037749 -10.00000000 -66.72402760 -11.71922430 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 151.2307582 169.6790026 64.9909423 12.5076287 3.00000000 20.15531100 413.37622440 133.87277050 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 92.7319924 121.1910183 48.6265909 11.9966971 5.00000000 6.18923530 326.32159190 73.87889700 0.00000000 0.00000000 0.00000000 0.00000000 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 8 No pseudopotential on this center. 22 8 No pseudopotential on this center. 23 8 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 8 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 8 No pseudopotential on this center. 29 8 No pseudopotential on this center. 30 8 No pseudopotential on this center. 31 8 No pseudopotential on this center. 32 8 No pseudopotential on this center. 33 8 No pseudopotential on this center. 34 8 No pseudopotential on this center. 35 8 No pseudopotential on this center. 36 8 No pseudopotential on this center. 37 8 No pseudopotential on this center. 38 8 No pseudopotential on this center. 39 8 No pseudopotential on this center. 40 8 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 8 No pseudopotential on this center. 43 8 No pseudopotential on this center. 44 8 No pseudopotential on this center. 45 8 No pseudopotential on this center. 46 8 No pseudopotential on this center. 47 8 No pseudopotential on this center. 48 8 No pseudopotential on this center. 49 8 No pseudopotential on this center. 50 8 No pseudopotential on this center. 51 8 No pseudopotential on this center. 52 8 No pseudopotential on this center. 53 8 No pseudopotential on this center. 54 8 No pseudopotential on this center. 55 8 No pseudopotential on this center. 56 8 No pseudopotential on this center. 57 8 No pseudopotential on this center. 58 8 No pseudopotential on this center. 59 8 No pseudopotential on this center. 60 8 No pseudopotential on this center. 61 8 No pseudopotential on this center. 62 8 No pseudopotential on this center. 63 8 No pseudopotential on this center. 64 8 No pseudopotential on this center. 65 8 No pseudopotential on this center. 66 8 No pseudopotential on this center. 67 8 No pseudopotential on this center. 68 8 No pseudopotential on this center. 69 8 No pseudopotential on this center. 70 8 No pseudopotential on this center. 71 8 No pseudopotential on this center. 72 8 No pseudopotential on this center. 73 8 No pseudopotential on this center. 74 8 No pseudopotential on this center. 75 8 No pseudopotential on this center. 76 13 No pseudopotential on this center. 77 13 No pseudopotential on this center. 78 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 79 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 80 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 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2.17985 2.18160 2.18664 2.18950 2.19033 2.19602 2.19614 2.19984 2.20109 2.20503 2.21037 2.21094 2.21472 2.21476 2.21695 2.21711 2.21847 2.21996 2.22213 2.22237 2.22627 2.22882 2.23053 2.23151 2.23670 2.23839 2.24017 2.24385 2.25563 2.25722 2.25848 2.26063 2.26270 2.26921 2.27231 2.28404 2.28658 2.28891 2.28997 2.29607 2.30789 2.30861 2.30957 2.31596 2.31747 2.32168 2.32503 2.32701 2.33649 2.33851 2.34135 2.35086 2.35701 2.35935 2.36190 2.37159 2.37417 2.38663 2.39302 2.39789 2.40926 2.41206 2.41538 2.41742 2.41969 2.42172 2.42552 2.43041 2.43111 2.43154 2.43926 2.44342 2.45103 2.45529 2.46395 2.46492 2.46858 2.47503 2.47829 2.49624 2.50732 2.50939 2.51052 2.51304 2.51894 2.52238 2.52651 2.53221 2.53896 2.54529 2.54609 2.55116 2.56070 2.56181 2.58902 2.59091 2.60225 2.61081 2.63885 2.64164 2.64545 2.66924 2.68523 2.71018 2.72383 2.74722 2.76014 2.78197 2.78759 2.83073 2.83091 2.83173 2.83998 3.07257 3.49641 3.68175 8.11740 9.15916 12.11553 12.83991 13.49491 14.18240 14.51847 15.36435 15.55169 15.64104 18.18129 18.33976 18.98045 20.06447 20.08504 20.87906 21.32170 21.50089 21.52271 21.68830 21.95221 22.19280 10-A. 4.5220 0.6918 0.0027 4.5746 -2495.2282 -1559.4086 -1596.9267 16.9094 -0.0422 -0.0789 -611.3737 324.4459 286.9278 16.9094 -0.0422 -0.0789 145.6190 -53.8079 -0.0701 67.3513 -8.6108 0.0538 21.2716 4.3802 0.1439 0.0136 -157112.0514 -41523.3179 -41326.7981 39.4743 -1.0038 1410.3411 -1.9270 1.3650 -0.4205 -32312.7150 -30962.6551 -13990.8450 1.5567 -2.9140 -324.7037 Al2Co3H2O69RuW18(14-,10) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4744.911276000001 AuxInfo=1/0/N:76;77;1;2;4;71;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;72;73;74;75;3;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95/rA:95CoCoRuCoHHOOOO3OOOOO1O1O3O3O4O4O3O3O3O3OOOOOOOOOOO1O1OOOOO1O1O3OOOO1O1OOOOO1O1OOO1O1OOO1O1O1O1OOOOOOOO1O1OOAl4Al4WWWWWWWWWWWWWWWWWW/rB:;;;;;s2;s1;s3;s2s4;;;;;;;;;s1s2s3;s1s2s4;;;;;;;;;;;;;;;;;;;;;;;s1s4;s3;;;;;;;;;;;;;;;s3;s4;;;;;;;s1;s2;s3;s4;s5s6;;;;;s17s19s21s23;s18s20s22s24;s7s13s15s17s37s74;s8s14s16s18s38s75;s23s29s31s51s69s72;s24s30s32s52s70s73;s21s25s27s41s43s45;s22s26s28s42s44s46;s11s45s47s49s65;s12s46s48s50s66;s21s27s29s63s65s67;s22s28s30s64s66s68;s10s13s17s25s39s62;s9s14s18s26s40s61;s33s49s51s53s55;s34s50s52s54s56;s11s33s35s37s39;s12s34s36s38s40;s23s31s55s57s59s74;s24s32s56s58s60s75;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0107178 0.0049001 0.0048610 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1353 1353 1353 1353 1353 MxSgAt= 95 MxSgA2= 95. PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 109746 NPrTT= 673790 LenC2= 79501 LenP2D= 263054. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1496 RedAO= T EigKep= 1.39D-04 NBF= 1496 NBsUse= 1496 1.00D-06 EigRej= -1.00D+00 NBFU= 1496 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1353 1353 1353 1353 1353 MxSgAt= 95 MxSgA2= 95. 1 open 1 1 1 -7433.04558623106 -7433.04556323158 0.000022999484 -7433.04558834544 -0.000025113863 -7433.04558835 3 24.7677 6.309729668388e+03 -9.378424715228e+04 4.219969241059e+04 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 7868165 IEndB= 7868165 NGot= 13421772800 MDV= 13416505792 LenX= 13416505792 LenY= 13413908860 Requested convergence on RMS density matrix=1.00D-06 within 64 cycles. Requested convergence on MAX density matrix=1.00D-04. Requested convergence on energy=1.00D-04. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 24.7677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 Co Co Ru Co H H O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Al Al W W W W W W W W W W W W W W W W W W 59 59 99 59 1 1 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 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 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 27 27 183 183 183 183 183 183 183 183 183 183 183 183 183 183 183 183 183 183 0.00000 0.00000 -0.00000 0.00000 -0.00042 -0.00042 0.05590 0.05702 0.05352 0.11059 0.00001 0.00000 0.00127 0.00019 0.00024 0.00113 0.00015 0.00041 0.12266 0.18364 0.00015 0.00041 0.00097 0.00019 0.00018 0.00050 0.00127 0.00019 0.00017 0.00001 0.00004 0.00093 0.00013 -0.00002 0.00019 0.00017 0.00402 0.00381 0.00324 0.00189 0.00135 0.00041 0.11050 0.05349 0.00323 0.00189 0.00019 0.00017 0.00013 -0.00002 0.00003 0.00335 0.00004 0.00023 0.00003 0.00335 0.00004 0.00063 0.00032 0.05660 0.00041 0.00134 0.00024 0.00113 0.00402 0.00381 0.05588 0.05701 0.00032 0.05659 0.03688 0.00004 0.00063 0.00017 0.00001 0.00536 0.00472 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00028 0.00028 0.00001 0.00034 -0.20702 -0.20747 -3.76505 -3.84038 -3.60459 -7.44902 -0.00100 -0.00006 -0.08524 -0.01311 -0.01606 -0.07585 -0.01013 -0.02771 -8.26146 -12.36911 -0.01008 -0.02773 -0.06538 -0.01252 -0.01236 -0.03348 -0.08551 -0.01307 -0.01132 -0.00075 -0.00237 -0.06258 -0.00873 0.00131 -0.01290 -0.01140 -0.27072 -0.25674 -0.21850 -0.12701 -0.09090 -0.02762 -7.44277 -3.60310 -0.21780 -0.12701 -0.01287 -0.01138 -0.00876 0.00129 -0.00178 -0.22583 -0.00243 -0.01533 -0.00178 -0.22589 -0.00245 -0.04250 -0.02170 -3.81216 -0.02757 -0.09046 -0.01599 -0.07587 -0.27069 -0.25663 -3.76381 -3.83986 -0.02174 -3.81149 -2.48395 -0.00247 -0.04245 -0.01120 -0.00060 0.69428 0.61102 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00010 0.00010 0.00000 0.00012 -0.07387 -0.07403 -1.34346 -1.37034 -1.28621 -2.65800 -0.00036 -0.00002 -0.03042 -0.00468 -0.00573 -0.02707 -0.00362 -0.00989 -2.94790 -4.41361 -0.00360 -0.00989 -0.02333 -0.00447 -0.00441 -0.01195 -0.03051 -0.00466 -0.00404 -0.00027 -0.00084 -0.02233 -0.00311 0.00047 -0.00460 -0.00407 -0.09660 -0.09161 -0.07797 -0.04532 -0.03243 -0.00986 -2.65576 -1.28567 -0.07772 -0.04532 -0.00459 -0.00406 -0.00313 0.00046 -0.00063 -0.08058 -0.00087 -0.00547 -0.00063 -0.08060 -0.00088 -0.01516 -0.00774 -1.36027 -0.00984 -0.03228 -0.00571 -0.02707 -0.09659 -0.09157 -1.34302 -1.37016 -0.00776 -1.36003 -0.88634 -0.00088 -0.01515 -0.00400 -0.00021 0.24774 0.21803 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00009 0.00009 0.00000 0.00011 -0.06905 -0.06921 -1.25588 -1.28101 -1.20236 -2.48473 -0.00033 -0.00002 -0.02843 -0.00437 -0.00536 -0.02530 -0.00338 -0.00924 -2.75573 -4.12589 -0.00336 -0.00925 -0.02181 -0.00418 -0.00412 -0.01117 -0.02852 -0.00436 -0.00378 -0.00025 -0.00079 -0.02088 -0.00291 0.00044 -0.00430 -0.00380 -0.09030 -0.08564 -0.07288 -0.04237 -0.03032 -0.00921 -2.48264 -1.20186 -0.07265 -0.04237 -0.00429 -0.00380 -0.00292 0.00043 -0.00059 -0.07533 -0.00081 -0.00511 -0.00059 -0.07535 -0.00082 -0.01418 -0.00724 -1.27160 -0.00919 -0.03018 -0.00534 -0.02531 -0.09029 -0.08560 -1.25547 -1.28084 -0.00725 -1.27137 -0.82856 -0.00082 -0.01416 -0.00373 -0.00020 0.23159 0.20381 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 -0.181857 -0.179024 -0.027517 0.085353 -0.011255 -0.011245 0.027293 0.012760 -0.075802 -0.018503 0.007926 0.005062 0.018749 0.002685 0.003321 0.013363 0.026471 0.020253 -0.007134 -0.152501 0.026461 0.020249 0.016520 0.031278 0.026864 0.008067 0.018789 0.002664 0.010661 0.010552 0.002008 0.028927 0.007429 0.008096 0.002625 0.002047 0.017954 0.018312 0.015113 0.008507 0.022788 0.003191 -0.018671 -0.075694 0.015100 0.008514 0.002630 0.002049 0.007429 0.008095 0.004753 0.021133 0.003546 0.003133 0.004751 0.021135 0.001517 0.008316 -0.002531 0.024649 0.003185 0.022715 0.003315 0.013366 0.017927 0.018315 0.027280 0.012739 -0.002535 0.024671 -0.063040 0.001521 0.008309 0.010632 0.010515 0.040200 0.042494 0.011562 0.008969 0.003995 0.017407 0.012893 -0.000894 0.007795 0.005850 0.011569 0.008968 0.012917 -0.000892 0.006087 0.009274 0.007795 0.005851 0.003995 0.017397 -0.527329 -0.534920 0.039433 0.599518 0.029577 0.029485 -0.071600 -0.076994 0.138346 0.067570 -0.004205 -0.001095 -0.010695 -0.002160 -0.008165 -0.011755 -0.013981 -0.007788 -0.183181 0.094221 -0.013976 -0.007752 -0.007278 -0.014045 -0.007103 0.005414 -0.010638 -0.002081 -0.005596 -0.009190 0.001864 -0.009951 -0.003770 -0.003915 -0.001219 -0.000911 -0.009251 -0.010874 -0.005162 -0.000763 -0.006883 0.004593 0.067645 0.138265 -0.005164 -0.000754 -0.001229 -0.000910 -0.003768 -0.003909 -0.001740 -0.010178 -0.001541 -0.002891 -0.001735 -0.010174 0.000886 -0.002417 0.011374 -0.033705 0.004568 -0.006898 -0.008179 -0.011757 -0.009224 -0.010866 -0.071560 -0.077105 0.011347 -0.033843 0.157975 0.000872 -0.002452 -0.005563 -0.009173 -0.024591 -0.017823 -0.011913 -0.012345 0.000591 -0.009987 -0.001197 0.009867 -0.004162 -0.002242 -0.011923 -0.012323 -0.001232 0.009827 -0.002844 -0.004544 -0.004165 -0.002251 0.000602 -0.009963 0.709187 0.713944 -0.011916 -0.684872 -0.018321 -0.018240 0.044306 0.064234 -0.062544 -0.049067 -0.003720 -0.003966 -0.008054 -0.000525 0.004844 -0.001609 -0.012490 -0.012464 0.190315 0.058281 -0.012485 -0.012498 -0.009242 -0.017232 -0.019761 -0.013481 -0.008151 -0.000583 -0.005065 -0.001362 -0.003872 -0.018976 -0.003660 -0.004181 -0.001406 -0.001137 -0.008703 -0.007438 -0.009951 -0.007744 -0.015905 -0.007783 -0.048974 -0.062572 -0.009935 -0.007759 -0.001401 -0.001139 -0.003661 -0.004186 -0.003012 -0.010955 -0.002005 -0.000242 -0.003016 -0.010962 -0.002403 -0.005899 -0.008844 0.009057 -0.007754 -0.015817 0.004864 -0.001610 -0.008702 -0.007449 0.044280 0.064366 -0.008813 0.009172 -0.094935 -0.002393 -0.005857 -0.005069 -0.001343 -0.015609 -0.024671 0.000352 0.003376 -0.004586 -0.007420 -0.011696 -0.008973 -0.003632 -0.003608 0.000354 0.003355 -0.011685 -0.008936 -0.003243 -0.004730 -0.003629 -0.003600 -0.004597 -0.007435 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 -0.181430 -0.181215 -0.024704 -0.919840 0.028724 0.028680 -0.030440 -0.014053 0.070866 0.036985 0.003720 0.005831 0.021423 0.011687 0.000818 0.009405 0.007177 0.017274 -0.122321 -0.102290 0.007207 0.017308 -0.011863 -0.000189 0.021595 0.017384 0.021527 0.011711 -0.005725 -0.002718 -0.006132 -0.008353 -0.001185 0.002103 0.000913 0.002216 0.004402 0.007387 0.010346 0.011882 0.016481 0.004243 0.037067 0.070872 0.010324 0.011878 0.000920 0.002222 -0.001180 0.002110 -0.003835 0.002365 -0.001395 -0.000500 -0.003839 0.002351 -0.004314 0.001632 -0.016265 -0.082781 0.004239 0.016420 0.000816 0.009411 0.004453 0.007409 -0.030197 -0.013641 -0.016260 -0.082434 0.070743 -0.004310 0.001633 -0.005755 -0.002768 -0.000979 0.020274 -0.000652 0.004819 -0.008442 -0.009295 0.018716 0.016711 0.002445 0.005038 -0.000611 0.004876 0.018675 0.016701 -0.002621 -0.000089 0.002435 0.005029 -0.008449 -0.009334 0.273384 -0.268084 0.000030 0.005288 0.013872 -0.013934 -0.115992 -0.116357 0.002831 -0.092829 -0.000005 -0.000008 -0.018734 -0.014226 -0.003600 -0.002955 -0.008740 -0.010191 0.000123 0.000187 0.008723 0.010146 0.000014 -0.000002 -0.000031 -0.000030 0.018617 0.014182 0.008647 0.013903 0.000005 0.000002 -0.001809 -0.002560 -0.002287 -0.001976 -0.006302 -0.006632 -0.004856 -0.000690 0.012190 0.001325 0.092885 -0.002959 0.004856 0.000667 0.002284 0.001968 0.001812 0.002556 0.001488 0.004340 0.000001 0.000001 -0.001478 -0.004342 -0.001824 -0.002343 -0.003275 -0.117251 -0.001331 -0.012194 0.003606 0.002943 0.006296 0.006614 0.116157 0.116426 0.003318 0.117537 -0.000059 0.001833 0.002343 -0.008625 -0.013891 0.000002 -0.000031 -0.017448 -0.018786 0.002845 0.012905 0.017976 0.006149 0.003367 0.003043 0.017439 0.018768 -0.018026 -0.006197 0.000004 -0.000000 -0.003374 -0.003058 -0.002825 -0.012877 0.835271 -0.832607 -0.000085 -0.002223 0.016353 -0.016464 0.005410 0.011310 -0.006840 -0.011225 0.000000 -0.000004 -0.008888 -0.012185 0.003361 0.000613 -0.000668 -0.006113 0.000448 -0.000112 0.000668 0.006098 -0.000002 -0.000007 -0.000017 -0.000028 0.008874 0.012184 -0.003461 0.000144 -0.000008 -0.000015 -0.000283 -0.001112 0.000821 0.000292 -0.000644 -0.002543 0.000941 -0.001725 0.010320 0.005212 0.010864 0.006341 -0.000932 0.001710 -0.000817 -0.000291 0.000281 0.001109 -0.000911 -0.000825 -0.000001 0.000004 0.000908 0.000826 0.002275 0.006903 0.005805 0.034113 -0.005250 -0.010343 -0.003316 -0.000574 0.000650 0.002552 -0.005138 -0.010914 -0.005854 -0.033909 -0.000269 -0.002284 -0.006912 0.003465 -0.000119 0.000010 -0.000013 0.001714 -0.003501 -0.002335 -0.003750 0.005110 0.006991 0.000523 0.001485 -0.001679 0.003550 -0.005128 -0.007042 -0.000001 -0.000000 -0.000522 -0.001489 0.002323 0.003763 0.3179 0.8357 -0.4478 0.9399 -0.3399 0.033 0.1246 0.4313 0.8935 -1.0439 -0.1067 1.1505 -131.819 -13.469 145.288 -47.036 -4.806 51.842 -43.97 -4.493 48.463 1 Co 59 0.3135 0.8388 0.445 0.9417 -0.3349 -0.0322 -0.122 -0.4292 0.8949 -1.0444 -0.1054 1.1498 -131.881 -13.311 145.193 -47.059 -4.75 51.808 -43.991 -4.44 48.431 2 Co 59 0.9499 0.3126 -1.0E-4 -4.0E-4 0.0015 1.0 -0.3126 0.9499 -0.0015 -0.0356 -0.0119 0.0476 0.873 0.292 -1.165 0.312 0.104 -0.416 0.291 0.097 -0.389 3 Ru 99 -0.0331 -0.022 0.9992 0.7959 0.6041 0.0396 -0.6045 0.7966 -0.0025 -0.685 -0.6125 1.2975 -86.501 -77.351 163.852 -30.866 -27.601 58.466 -28.854 -25.802 54.655 4 Co 59 0.756 -0.1926 -0.6255 0.4705 -0.5043 0.724 0.455 0.8417 0.2907 -0.0301 -0.0207 0.0507 -16.034 -11.043 27.077 -5.721 -3.94 9.662 -5.348 -3.684 9.032 5 H 1 0.7558 -0.191 0.6263 -0.4708 0.5062 0.7226 0.455 0.841 -0.2927 -0.03 -0.0207 0.0507 -16.026 -11.041 27.068 -5.719 -3.94 9.658 -5.346 -3.683 9.029 6 H 1 0.6028 0.6426 0.473 -0.4125 0.7584 -0.5047 -0.683 0.1091 0.7222 -0.0962 -0.0586 0.1548 6.959 4.243 -11.202 2.483 1.514 -3.997 2.321 1.415 -3.737 7 O 17 0.6539 0.5933 0.4695 -0.4259 0.8016 -0.4197 -0.6253 0.0745 0.7768 -0.0835 -0.0754 0.159 6.044 5.459 -11.504 2.157 1.948 -4.105 2.016 1.821 -3.837 8 O 17 0.9483 -0.2885 -0.1323 0.1341 -0.0136 0.9909 0.2876 0.9574 -0.0258 -0.0978 -0.0621 0.1598 7.073 4.491 -11.565 2.524 1.603 -4.127 2.359 1.498 -3.858 9 O 17 0.6565 -0.0806 0.75 -0.5281 0.6608 0.5333 0.5386 0.7462 -0.3912 -0.1291 0.029 0.1002 9.342 -2.095 -7.247 3.334 -0.748 -2.586 3.116 -0.699 -2.417 10 O 17 -0.2716 0.9624 -0.0011 0.0 0.0011 1.0 0.9624 0.2716 -3.0E-4 -0.0053 -0.0037 0.009 0.38 0.269 -0.649 0.136 0.096 -0.232 0.127 0.09 -0.217 11 O 17 -0.5163 0.8564 -0.001 1.0E-4 0.0012 1.0 0.8564 0.5163 -7.0E-4 -0.0046 -0.004 0.0086 0.334 0.287 -0.621 0.119 0.102 -0.221 0.111 0.096 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Integral symmetry usage will be decided dynamically. IVT= 7868165 IEndB= 7868165 NGot= 13421772800 MDV= 13416505792 LenX= 13416505792 LenY= 13413908860 Requested convergence on RMS density matrix=1.00D-06 within 64 cycles. Requested convergence on MAX density matrix=1.00D-04. Requested convergence on energy=1.00D-04. No special actions if energy rises. 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