Gaussian 09 GINC-R2I2N5 GARCIAMM GeCo4-Eoh-b3lyp-ls-pcmbb. From the converged with conver=7 ES64L-G09RevE.01 16-Dec-2017 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 285 285 C1[X(Co4Ge2H3O70W18)] C1[X(Co4Ge2H3O70W18)] UB3LYP Gen FOpt #p opt ub3lyp gen pseudo=read scrf=(PCM,solvent=h2o) guess=read scf=(MaxCycle=200, xqc) 4810.090800000002 -12 10 AuxInfo=1/1/N:1;2;3;4;79,19,21,23,25;78,18,20,22,24;72;73;8;9;10;11;12;13;14;15;16;17;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;74;75;76;77;81;82;83;84;85;86;87;89;90;91;92;93;94;95;96;97;80;88/E:;;;;2*(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;2.1,3.1,4.1,5.1;2-1,3.1,4-1,5.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:97CoCoCoCoHHHOOOOOOOOO1O1OO3O4O4OO3O3O3OOOOOOOOOOO1O1OOOOO1O1O3O3OOO1O1OOOOO1O1OOO1O1OOO1O1O1O1OOOOOOOOO1O1OOGeGeWWWWWWWWWWWWWWWWWW/rB:;;;;;;s2;s1;s3;s4;;;;;;;;;s1s2s3;s1s2s4;;;;;;;;;;;;;;;;;;;;;;;s1s4;s2s3;;;;;;;;;;;;;;;s3;s4;;;;;;;s1;s2;s3;s4;s6s7;s4s5;;;;;s18s20s22s24;s19s21s23s25;s8s14s16s18s38s76;s9s15s17s19s39s77;s24s30s32s52s70s74;s25s31s33s53s71s75;s26s28s42s44s46;s23s27s29s43s45s47;s12s46s48s50s66;s13s47s49s51s67;s22s28s30s64s66s68;s23s29s31s65s67s69;s11s14s26s40s63;s10s15s19s27s41s62;s34s50s52s54s56;s35s51s53s55s57;s12s34s36s38s40;s13s35s37s39s41;s24s32s56s58s60s76;s25s33s57s59s61s77;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/ichec/work/scratch/tmp/1475744/Gau-14227.inp" -scrdir="/ichec/work/scratch/tmp/1475744/" chk=GeCo4-Eoh-b3lyp-ls-pcmbb.chk nprocs=24 mem=50GB #p opt ub3lyp gen pseudo=read scrf=(PCM,solvent=h2o) guess=read scf=(M 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=2,7=200,8=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=2,7=200,8=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 GeCo4-Eoh-b3lyp-ls-pcmbb. From the converged with conver=7 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 59 59 59 59 1 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 16 74 74 184 184 184 184 184 184 184 184 184 184 184 184 184 184 184 184 184 184 58.9331978 58.9331978 58.9331978 58.9331978 1.0078250 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 15.9949146 73.9211788 73.9211788 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 7 7 1 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 0 0 0 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 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 1 1 1 2 2 2 3 3 4 4 4 4 4 4 5 6 6 7 7 8 9 10 11 12 12 13 13 14 14 15 15 16 17 18 19 20 21 22 23 24 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 37 38 38 39 39 40 40 41 41 42 43 44 45 46 46 47 47 48 49 50 50 51 51 52 52 53 53 54 55 56 56 57 57 58 59 60 61 62 63 64 65 66 66 67 67 68 69 70 71 74 75 76 76 77 77 9 20 68 8 20 69 20 60 11 21 44 61 71 73 73 43 72 62 72 80 81 91 90 86 94 87 95 80 90 81 91 80 81 78 79 78 79 78 79 78 79 84 90 85 91 84 88 85 89 82 88 83 89 82 96 83 97 92 94 93 95 94 95 80 94 81 95 90 94 91 95 84 85 84 85 84 86 85 87 86 87 86 92 87 93 82 92 83 93 92 93 92 96 93 97 96 97 96 97 91 90 88 89 86 88 87 89 88 89 82 83 82 83 80 96 81 97 2.0533 2.1365 2.0441 2.045 2.128 2.063 2.0936 2.0847 1.9986 2.0118 1.9722 1.9343 1.9346 1.8503 0.969 1.9712 0.9797 1.9753 0.9797 1.7905 1.788 1.8335 1.8672 1.929 1.941 1.9351 1.9307 2.0133 1.9063 2.0146 1.9058 1.7447 1.7436 1.7694 1.7705 1.7608 1.771 1.7706 1.7702 1.7731 1.7671 1.9314 1.931 1.9328 1.9355 1.9019 2.0238 1.9102 2.0099 1.9581 1.9179 1.9569 1.9193 1.9542 1.9489 1.9528 1.949 1.9442 1.9299 1.9294 1.9468 1.7399 1.7382 2.0297 1.8979 2.0333 1.8908 2.0309 1.8892 2.0334 1.892 1.7436 1.7551 1.8861 1.8343 1.9902 1.9173 2.0278 1.8949 1.7393 1.7382 1.9112 1.9645 1.9425 1.9335 2.054 1.8835 2.0132 1.9118 1.7398 1.739 1.8786 2.0605 1.9091 2.0158 1.7438 1.7436 1.7964 1.8133 1.755 1.7353 1.745 1.7441 1.9008 2.0249 1.8873 2.0393 1.7912 1.7888 1.7931 1.8107 1.7438 1.7435 1.9233 1.9519 1.9184 1.9559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 20 8 8 20 11 11 11 11 21 21 21 44 44 61 61 71 2 1 4 86 87 80 81 1 1 1 2 2 3 4 84 85 84 85 82 83 82 83 92 93 80 81 90 91 6 4 84 85 86 87 82 83 92 93 3 4 7 86 87 1 2 4 6 4 80 81 18 18 18 20 20 22 19 19 19 21 21 23 8 8 8 8 14 14 14 16 16 38 9 9 9 9 15 15 15 17 17 39 30 30 30 30 32 32 32 52 52 70 31 31 31 31 33 33 33 53 53 71 26 26 26 26 28 28 28 42 42 44 27 27 27 27 29 29 29 43 43 45 12 12 12 12 46 46 46 48 48 50 13 13 13 13 47 47 47 49 49 51 28 28 28 28 30 30 30 64 64 66 29 29 29 29 31 31 31 65 65 67 11 11 11 11 14 14 14 26 26 40 10 10 10 10 15 15 15 27 27 41 34 34 34 34 50 50 50 52 52 54 35 35 35 35 51 51 51 53 53 55 12 12 12 12 34 34 34 36 36 38 13 13 13 13 35 35 35 37 37 39 32 32 32 32 56 56 56 58 58 60 33 33 33 33 57 57 57 59 59 61 1 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 8 9 11 12 13 14 15 20 20 20 20 20 20 21 26 27 28 29 30 31 32 33 34 35 38 39 40 41 43 44 46 47 50 51 52 53 56 57 60 61 62 66 67 68 69 71 72 73 76 77 78 78 78 78 78 78 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 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 87 87 87 87 87 87 87 87 87 87 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 96 96 96 96 96 96 96 96 96 96 97 97 97 97 97 97 97 97 97 97 68 68 20 69 60 21 44 71 73 44 61 71 61 73 71 73 73 80 81 90 94 95 90 91 2 3 78 3 78 78 79 90 91 88 89 88 89 96 97 94 95 94 95 94 95 85 84 86 87 92 93 92 93 96 97 96 97 91 88 89 88 89 83 7 5 96 97 20 22 24 22 24 24 21 23 25 23 25 25 14 16 38 76 16 38 76 38 76 76 15 17 39 77 17 39 77 39 77 77 32 52 70 74 52 70 74 70 74 74 33 53 71 75 53 71 75 71 75 75 28 42 44 46 42 44 46 44 46 46 29 43 45 47 43 45 47 45 47 47 46 48 50 66 48 50 66 50 66 66 47 49 51 67 49 51 67 51 67 67 30 64 66 68 64 66 68 66 68 68 31 65 67 69 65 67 69 67 69 69 14 26 40 63 26 40 63 40 63 63 15 27 41 62 27 41 62 41 62 62 50 52 54 56 52 54 56 54 56 56 51 53 55 57 53 55 57 55 57 57 34 36 38 40 36 38 40 38 40 40 35 37 39 41 37 39 41 39 41 41 56 58 60 76 58 60 76 60 76 76 57 59 61 77 59 61 77 61 77 77 91.1558 93.7169 93.1785 91.7907 94.1466 85.0381 86.4001 91.1758 94.9639 84.9899 90.7877 91.2795 91.7466 95.1182 90.4189 89.2131 88.6124 138.6171 140.6123 131.3609 151.9652 154.1815 120.7202 118.7595 99.3141 99.0398 117.2875 98.5196 118.4398 120.1463 121.1858 150.2718 151.5372 120.2395 118.9059 150.7469 150.5088 118.3797 117.0638 154.5859 152.6152 121.9286 122.3546 121.661 120.8307 98.626 130.856 121.3984 120.9085 153.1654 152.6758 121.3408 120.7122 121.1458 120.6235 138.1899 142.6426 98.784 122.2278 122.346 137.5876 138.6224 142.9209 105.2299 104.8104 151.5222 149.883 111.4486 106.9126 108.0427 111.8362 110.7965 107.6016 112.6842 107.8644 106.6865 112.1283 110.4564 106.6916 87.4889 103.6059 159.323 93.4974 99.1616 83.0208 158.2975 96.0364 101.6567 88.742 88.7832 103.9114 158.5814 93.212 99.0754 82.3327 158.03 96.7378 101.6559 88.0721 158.2046 86.0411 93.1923 100.0251 82.2845 91.1497 99.6101 158.812 96.9452 104.0233 160.0755 87.1848 92.5511 99.3501 82.6385 89.9275 99.1519 156.067 99.1496 104.4933 157.5379 100.2852 88.0149 85.9512 101.5753 92.5901 86.0493 101.6159 97.7779 160.4276 157.5371 98.1228 89.4482 85.4061 103.0864 93.4062 84.1651 101.6625 98.7156 159.4918 87.9569 101.0735 84.9213 157.9721 100.3761 157.91 89.1949 101.5041 100.9257 89.6278 88.4282 100.9602 83.4897 157.5474 101.1157 157.5282 90.7638 100.9944 101.2097 88.8534 158.277 98.9927 82.8073 87.439 101.8916 89.0637 93.387 96.1218 103.5865 159.1607 157.6518 99.2039 82.3296 88.8416 101.8386 87.9806 93.3754 96.1963 103.7673 159.2407 93.9001 88.5078 160.3689 104.5752 155.9613 85.0064 99.7938 84.8121 102.7293 94.9064 93.6276 89.6149 159.7098 101.6836 157.3464 84.1225 103.2504 85.1158 98.0092 98.4519 82.7102 157.3379 100.8106 88.8163 87.8674 100.2705 158.0736 101.1284 92.4566 101.1703 84.2928 158.3843 101.1216 88.7063 88.4386 101.1385 158.3101 100.2467 90.6511 100.3472 83.7824 100.9066 157.8156 88.4421 101.0235 89.0515 157.7567 101.0638 100.9001 90.4094 83.4993 101.114 157.3961 88.7606 100.8408 88.508 157.7085 101.1435 101.1538 90.7783 82.274 99.7215 91.3637 157.7912 96.5136 159.3961 86.0862 103.8874 100.3436 92.98 82.5981 99.0111 90.5767 160.2056 99.3549 155.8635 86.7426 104.5825 99.1482 92.4241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 9 20 11 21 44 43 62 9 20 11 21 44 43 62 1 2 4 4 4 6 7 1 2 4 4 4 6 7 20 69 61 73 71 72 72 20 69 61 73 71 72 72 68 8 21 11 11 2 1 68 8 21 11 11 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 184.8727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 184.9692 175.8258 180.002 177.5759 166.4413 165.458 172.4538 175.2764 178.4939 179.8915 176.4575 177.2268 182.598 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 68 81 81 81 68 68 68 9 20 20 69 8 8 8 90 1 3 78 8 60 60 60 20 21 44 71 73 11 44 61 71 79 11 21 61 73 85 84 21 44 71 73 11 21 61 73 11 44 61 71 91 2 2 2 2 1 1 1 1 4 4 4 4 94 94 94 94 86 86 86 86 95 95 95 95 87 87 87 87 90 90 90 90 80 80 80 80 91 91 91 91 81 81 81 81 1 1 1 2 2 2 3 3 3 4 4 4 90 90 90 90 84 84 84 84 91 91 91 91 85 85 85 85 88 88 88 88 84 84 84 84 89 89 89 89 85 85 85 85 88 88 88 88 82 82 82 82 89 89 89 89 83 83 83 83 96 96 96 96 82 82 82 82 97 97 97 97 83 83 83 83 94 94 94 94 92 92 92 92 95 95 95 95 93 93 93 93 94 94 94 94 80 80 80 80 95 95 95 95 81 81 81 81 94 94 94 94 90 90 90 90 95 95 95 95 91 91 91 91 6 6 6 6 4 4 4 4 86 86 86 86 84 84 84 84 87 87 87 87 85 85 85 85 92 92 92 92 86 86 86 86 93 93 93 93 87 87 87 87 92 92 92 92 82 82 82 82 93 93 93 93 83 83 83 83 96 96 96 96 92 92 92 92 97 97 97 97 93 93 93 93 3 3 3 3 4 4 4 4 7 7 7 7 88 88 88 88 86 86 86 86 89 89 89 89 87 87 87 87 1 1 1 1 2 2 2 2 4 4 4 4 96 96 96 96 80 80 80 80 97 97 97 97 81 81 81 81 1 9 9 9 1 1 1 1 1 2 2 2 2 2 11 20 20 20 2 3 3 3 3 4 4 4 4 4 4 4 4 21 4 4 4 4 43 44 4 4 4 4 4 4 4 4 4 4 4 4 62 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 43 43 43 43 44 44 44 44 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 56 56 56 56 56 56 56 56 57 57 57 57 57 57 57 57 60 60 60 60 61 61 61 61 62 62 62 62 66 66 66 66 66 66 66 66 67 67 67 67 67 67 67 67 68 68 68 68 69 69 69 69 71 71 71 71 76 76 76 76 76 76 76 76 77 77 77 77 77 77 77 77 9 20 20 20 20 20 20 68 68 8 8 20 20 20 61 69 69 69 69 20 20 20 60 11 11 11 11 21 21 21 21 73 44 44 44 44 72 71 61 61 61 61 71 71 71 71 73 73 73 73 72 80 80 80 80 81 81 81 81 90 90 90 90 86 86 86 86 94 94 94 94 87 87 87 87 95 95 95 95 80 80 80 80 90 90 90 90 81 81 81 81 91 91 91 91 78 78 78 78 78 78 78 78 78 79 79 79 84 84 84 84 90 90 90 90 85 85 85 85 91 91 91 91 84 84 84 84 88 88 88 88 85 85 85 85 89 89 89 89 82 82 82 82 88 88 88 88 83 83 83 83 89 89 89 89 82 82 82 82 96 96 96 96 83 83 83 83 97 97 97 97 92 92 92 92 94 94 94 94 93 93 93 93 95 95 95 95 80 80 80 80 94 94 94 94 81 81 81 81 95 95 95 95 90 90 90 90 94 94 94 94 91 91 91 91 95 95 95 95 85 85 85 85 84 84 84 84 84 84 84 84 86 86 86 86 85 85 85 85 87 87 87 87 86 86 86 86 92 92 92 92 87 87 87 87 93 93 93 93 82 82 82 82 92 92 92 92 83 83 83 83 93 93 93 93 92 92 92 92 96 96 96 96 93 93 93 93 97 97 97 97 96 96 96 96 97 97 97 97 91 91 91 91 86 86 86 86 88 88 88 88 87 87 87 87 89 89 89 89 88 88 88 88 89 89 89 89 83 83 83 83 80 80 80 80 96 96 96 96 81 81 81 81 97 97 97 97 81 2 3 78 2 3 78 88 88 80 80 1 3 78 97 89 89 89 89 1 2 78 96 90 90 90 90 79 79 79 79 5 84 84 84 84 7 83 97 97 97 97 83 83 83 83 5 5 5 5 6 14 16 38 76 15 17 39 77 14 26 40 63 46 48 50 66 34 36 38 40 47 49 51 67 35 37 39 41 8 16 38 76 11 26 40 63 9 17 39 77 10 27 41 62 18 22 24 18 22 24 18 22 24 19 23 25 28 42 44 46 11 14 40 63 29 43 45 47 10 15 41 62 26 42 44 46 30 64 66 68 27 43 45 47 31 65 67 69 32 52 70 74 28 64 66 68 33 53 71 75 29 65 67 69 30 52 70 74 56 58 60 76 31 53 71 75 57 59 61 77 50 52 54 56 12 36 38 40 51 53 55 57 13 37 39 41 8 14 16 76 12 34 36 40 9 15 17 77 13 35 37 41 11 14 26 63 12 34 36 38 10 15 27 62 13 35 37 39 27 29 45 47 26 28 42 46 26 28 42 44 12 48 50 66 27 29 43 45 13 49 51 67 12 46 48 66 34 52 54 56 13 47 49 67 35 53 55 57 30 32 70 74 34 50 54 56 31 33 71 75 35 51 55 57 34 50 52 54 32 58 60 76 35 51 53 55 33 59 61 77 32 56 58 76 33 57 59 77 10 15 27 41 12 46 48 50 28 30 64 68 13 47 49 51 29 31 65 69 28 30 64 66 29 31 65 67 31 33 53 75 8 14 16 38 32 56 58 60 9 15 17 39 33 57 59 61 -122.9098 61.0939 -38.2534 -169.0045 -175.6054 84.135 -46.7296 -120.6617 66.8846 -65.1215 119.602 174.086 -85.22 45.9763 135.3664 -61.562 38.4191 170.0413 123.2127 -173.7565 85.3173 -44.7634 62.6079 -155.3189 -70.0438 113.4987 24.7897 -136.419 136.7714 45.087 -45.3496 116.7371 71.7292 157.0555 -112.3066 -22.9404 68.4261 -135.6974 -73.7487 -158.7599 17.5367 106.1432 156.7762 71.714 -19.0832 -108.286 -106.871 -20.0524 71.6308 162.069 -67.965 -48.9037 -147.7254 13.667 109.3857 52.6242 151.6731 -12.5674 -105.4789 -164.8325 39.1139 109.0989 -63.6524 -129.3415 130.4832 29.7271 -46.5605 -29.4259 -129.4981 42.4385 129.7005 128.8532 -130.1279 -30.1413 40.6573 30.1782 129.9969 -39.8309 -128.8789 81.4964 -175.1218 -80.0979 -11.653 -80.6996 14.3931 79.6397 173.7709 -78.2421 177.8636 82.2177 17.333 76.978 -20.747 -82.7853 179.8863 -119.2953 0.3181 120.3617 -0.1848 119.4286 -120.5277 120.4371 -119.9495 0.0942 -118.8438 119.2258 0.37 72.4954 -120.9301 -19.4826 141.8866 20.3221 -75.914 -141.1982 124.9295 -79.4352 119.8649 18.1623 -141.9663 -18.3658 80.1552 142.0179 -120.1111 -9.6765 -176.1914 81.3928 -79.0495 9.8542 173.7746 78.6769 -82.8696 20.0009 -179.6278 -76.8166 82.7509 -16.9146 -177.0877 -82.0099 79.1523 72.8611 130.482 -28.3019 -133.1535 -63.0371 133.1972 -130.7437 28.5452 -71.5319 -130.728 25.3139 130.4566 64.9693 -135.0348 129.0556 -30.2058 -27.3315 -85.5654 74.2172 178.6481 85.5963 -179.073 -74.734 26.5623 25.4411 85.3258 -71.8621 -176.5345 -85.3612 176.2806 71.4164 -27.3769 -29.7848 36.4026 -128.9086 129.9446 30.2788 130.2227 -128.6897 -39.9276 30.5205 -40.4199 130.7861 -128.9223 -30.0874 -130.2076 128.7312 40.3191 9.3135 72.6104 171.1422 -87.2682 14.8644 85.7492 -173.2034 -72.0124 -6.2027 -72.5078 -170.808 87.6798 -17.7999 -86.8705 172.3734 70.8449 15.8346 -71.7735 86.4217 -171.2056 -88.2125 -18.8661 170.9795 69.6291 -11.4276 73.1201 -86.9155 175.6913 88.4039 18.9716 -170.5118 -68.9933 -43.1299 144.3196 47.989 -129.6919 -41.826 160.6462 58.2682 -113.8644 -86.4614 72.5321 173.6932 -14.084 87.9449 -171.1692 16.8164 -70.2086 87.04 -73.036 -175.4276 11.0677 -88.4081 170.7299 -19.6977 69.1489 -29.6099 42.0803 -129.9035 129.0209 28.9209 -130.4241 128.65 -39.1433 29.8965 -39.7314 129.8453 -128.9576 -30.4165 129.1993 -130.6638 41.364 -90.0065 71.5463 -1.3871 170.3593 24.6142 89.859 -170.0907 -68.1992 89.3894 -73.4448 -0.5566 -171.5871 -18.582 -88.7757 170.1864 69.5492 -89.2432 -22.2729 68.1185 169.9706 -71.7728 -170.749 1.2126 89.2696 88.8011 17.8222 -69.5895 -170.129 73.6819 171.6527 -0.945 -89.6036 51.815 -19.594 152.1777 -106.3977 -42.049 30.937 -141.5152 118.3805 -48.1351 -144.7429 43.135 129.3497 -9.3897 73.1523 173.5651 -84.7886 -73.89 85.9178 -172.2224 -11.1568 16.9801 -70.7525 -172.2426 86.7757 72.4786 -87.3341 170.9733 6.8634 47.5649 -110.698 146.2011 -14.4134 -52.0134 105.7296 -151.2062 12.5189 -116.0939 44.1296 -27.286 143.566 -28.1656 63.8322 -132.8357 131.2598 -72.5167 -130.911 133.1715 28.4684 29.5139 -65.2045 134.4325 -129.0838 73.5113 130.8843 -130.1557 -24.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 582 582 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= 119805 NPrTT= 725847 LenC2= 87306 LenP2D= 283587. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1535 RedAO= T EigKep= 1.37D-04 NBF= 1535 NBsUse= 1535 1.00D-06 EigRej= -1.00D+00 NBFU= 1535 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 582 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00343 0.00419 0.00458 0.00491 0.00516 0.00522 0.00549 0.00603 0.00645 0.00654 0.00662 0.00711 0.00791 0.00979 0.01080 0.01144 0.01152 0.01169 0.01206 0.01227 0.01236 0.01255 0.01281 0.01296 0.01327 0.01368 0.01464 0.01504 0.01527 0.01578 0.01592 0.01681 0.01707 0.01794 0.01835 0.02040 0.02084 0.02133 0.02164 0.02223 0.02463 0.02495 0.02530 0.02630 0.02709 0.03033 0.03050 0.03353 0.03566 0.03800 0.03886 0.04081 0.04358 0.04384 0.04508 0.04684 0.04723 0.04828 0.04936 0.05045 0.05154 0.05202 0.05315 0.05916 0.05927 0.06041 0.06409 0.06830 0.07150 0.07490 0.07711 0.07929 0.07999 0.08526 0.08651 0.08842 0.09024 0.09174 0.09313 0.09368 0.09392 0.09581 0.09591 0.09889 0.10037 0.10197 0.10363 0.10461 0.10692 0.10812 0.10992 0.11071 0.11136 0.11242 0.11337 0.11435 0.11515 0.11626 0.11654 0.11852 0.11908 0.12002 0.12157 0.12194 0.12332 0.12418 0.12470 0.12549 0.12640 0.12704 0.12743 0.12919 0.12985 0.13202 0.13324 0.13390 0.13468 0.13576 0.13894 0.13992 0.14071 0.14181 0.14270 0.14491 0.14578 0.14702 0.14746 0.14916 0.15017 0.15131 0.15152 0.15319 0.15457 0.15595 0.15693 0.15777 0.15873 0.15919 0.15959 0.16063 0.16147 0.16292 0.16370 0.16517 0.16616 0.16723 0.16768 0.16828 0.16916 0.16964 0.17052 0.17205 0.17298 0.17378 0.17435 0.17481 0.17557 0.17590 0.17740 0.17844 0.17880 0.17902 0.17946 0.18042 0.18186 0.18228 0.18291 0.18349 0.18418 0.18453 0.18520 0.18540 0.18575 0.18671 0.18752 0.18787 0.18970 0.19038 0.19097 0.19137 0.19184 0.19275 0.19295 0.19443 0.19734 0.19786 0.20113 0.20249 0.20486 0.20729 0.21150 0.21334 0.21682 0.21923 0.22008 0.22021 0.22224 0.22280 0.22680 0.22821 0.22953 0.22984 0.23274 0.23501 0.23557 0.23596 0.23708 0.23721 0.23786 0.23849 0.23868 0.24025 0.24056 0.24095 0.24159 0.24329 0.24375 0.24452 0.24514 0.24553 0.24649 0.24930 0.24943 0.25259 0.25328 0.25516 0.25688 0.25782 0.25996 0.26009 0.26202 0.26247 0.26307 0.26353 0.26357 0.26435 0.26455 0.26549 0.26848 0.27160 0.27278 0.28375 0.29570 0.31526 0.32357 0.32754 0.33620 0.35124 0.35390 0.36172 0.36375 0.37197 0.41430 0.41871 0.42931 0.44019 0.44047 0.44092 0.44137 0.44192 0.44206 0.44268 0.44315 0.44717 0.44817 0.44910 0.45003 0.45082 0.45167 0.45481 0.48757 0.49176 0.52329 0.53586 0.57600 0.63330 0.69644 1.00118 1.18234 1.30529 1.86940 2.66153 3.20221 5.37861 10.65468 RFO step: Lambda=-1.58982784D-07. 1 2 0.00013071 0.00000002 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 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 3.88109 4.03720 3.86294 3.86490 4.02129 3.89912 3.95688 3.93905 3.78034 3.80112 3.72866 3.65819 3.65768 3.49562 1.83115 3.72353 1.85145 3.73304 1.85137 3.38364 3.37888 3.46501 3.52808 3.64504 3.66815 3.65661 3.64883 3.80377 3.60300 3.80642 3.60160 3.29701 3.29499 3.34367 3.34574 3.32770 3.34715 3.34596 3.34521 3.35037 3.33937 3.65053 3.64873 3.65227 3.65747 3.59357 3.82524 3.61021 3.79698 3.70103 3.62377 3.69712 3.62778 3.69224 3.68349 3.69061 3.68279 3.67381 3.64708 3.64633 3.67850 3.28796 3.28463 3.83589 3.58626 3.84315 3.57277 3.83813 3.56987 3.84174 3.57586 3.29506 3.31674 3.56352 3.46642 3.76147 3.62290 3.83039 3.58184 3.28679 3.28472 3.61201 3.71205 3.66994 3.65438 3.88121 3.55933 3.80499 3.61227 3.28762 3.28619 3.55023 3.89319 3.60714 3.80999 3.29540 3.29499 3.39461 3.42620 3.31652 3.27929 3.29758 3.29578 3.59202 3.82638 3.56638 3.85399 3.38486 3.38037 3.38845 3.42167 3.29527 3.29475 3.63503 3.68817 3.62544 3.69601 1.59086 1.63617 1.62675 1.60205 1.64320 1.48381 1.50758 1.59138 1.65759 1.48322 1.58444 1.59318 1.60172 1.66009 1.57796 1.55740 1.54669 2.41906 2.45362 2.29226 2.65245 2.69063 2.10695 2.07272 1.73366 1.72838 2.04739 1.71939 2.06720 2.09658 2.11531 2.62283 2.64501 2.09843 2.07516 2.63137 2.62694 2.06608 2.04338 2.69798 2.66391 2.12810 2.13545 2.12347 2.10894 1.72155 2.28404 2.11881 2.11035 2.67319 2.66466 2.11773 2.10694 2.11450 2.10531 2.41199 2.48916 1.72384 2.13339 2.13526 2.40156 2.41905 2.49418 1.83663 1.82950 2.64461 2.61599 1.94530 1.86596 1.88554 1.95180 1.93395 1.87792 1.96676 1.88253 1.86206 1.95696 1.92798 1.86198 1.52737 1.80823 2.78098 1.63174 1.73083 1.44909 2.76275 1.67608 1.77409 1.54848 1.54974 1.81357 2.76798 1.62711 1.72921 1.43687 2.75809 1.68822 1.77412 1.53691 2.76117 1.50153 1.62611 1.74563 1.43636 1.59121 1.73871 2.77191 1.69200 1.81553 2.79363 1.52168 1.61543 1.73423 1.44214 1.56963 1.73043 2.72423 1.73016 1.82370 2.74972 1.74993 1.53609 1.49985 1.77299 1.61632 1.50192 1.77348 1.70663 2.79990 2.74993 1.71256 1.56097 1.49100 1.79903 1.62980 1.46913 1.77433 1.72340 2.78321 1.53530 1.76400 1.48203 2.75723 1.75201 2.75598 1.55693 1.77154 1.76143 1.56410 1.54305 1.76211 1.45750 2.74978 1.76463 2.74937 1.58390 1.76287 1.76646 1.55098 2.76243 1.72763 1.44503 1.52583 1.77850 1.55478 1.63016 1.67748 1.80780 2.77796 2.75151 1.73164 1.43701 1.55088 1.77717 1.53527 1.62961 1.67896 1.81110 2.77937 1.63862 1.54510 2.79907 1.82514 2.72226 1.48336 1.74158 1.48052 1.79287 1.65645 1.63393 1.56402 2.78727 1.77458 2.74645 1.46833 1.80195 1.48566 1.71056 1.71865 1.44370 2.74618 1.75947 1.55003 1.53364 1.75014 2.75888 1.76497 1.61359 1.76569 1.47093 2.76418 1.76480 1.54824 1.54341 1.76501 2.76303 1.74981 1.58251 1.75155 1.46212 1.76108 2.75444 1.54358 1.76318 1.55425 2.75327 1.76391 1.76113 1.57812 1.45735 1.76471 2.74710 1.54889 1.76009 1.54497 2.75250 1.76538 1.76537 1.58442 1.43583 1.74036 1.59426 2.75413 1.68461 2.78175 1.50282 1.81321 1.75138 1.62290 1.44176 1.72825 1.58111 2.79581 1.73386 2.72059 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1.58434 1.43581 1.74033 1.59415 2.75414 1.68466 2.78169 1.50290 1.81321 1.75145 1.62292 1.44173 1.72827 1.58115 2.79572 1.73380 2.72063 1.51376 1.82533 1.73065 1.61280 3.22702 3.22882 3.06819 3.14138 3.09892 2.90544 2.88869 3.01041 3.05979 3.11538 3.13983 3.07972 3.09355 3.18634 -2.14482 1.06647 -0.66733 -2.94908 -3.06476 1.46871 -0.81487 -2.10745 1.16532 -1.13607 2.08732 3.03878 -1.48719 0.80202 2.36381 -1.07518 0.66959 2.96649 2.14889 -3.03277 1.48873 -0.78132 1.09286 -2.71018 -1.22196 1.98151 0.43317 -2.38080 2.38764 0.78701 -0.79130 2.04011 1.25228 2.74111 -1.96030 -0.40017 1.19279 -2.36977 -1.28693 -2.77049 0.30638 1.85292 2.73475 1.25056 -0.33403 -1.89127 -1.86280 -0.34792 1.25271 2.83104 -1.18510 -0.85384 -2.57891 0.23959 1.90875 0.91772 2.64653 -0.22014 -1.84168 -2.87715 0.68213 1.90579 -1.11144 -2.25702 2.27763 0.51916 -0.81133 -0.51400 -2.26056 0.73994 2.26323 2.24982 -2.27052 -0.52516 0.71213 0.52581 2.26810 -0.69689 -2.25031 1.42202 -3.05675 -1.39832 -0.20454 -1.40824 0.25188 1.39038 3.03324 -1.36583 3.10404 1.43490 0.30351 1.34317 -0.36168 -1.44500 3.13909 -2.08244 0.00522 2.10034 -0.00273 2.08493 -2.10314 2.10200 -2.09353 0.00159 -2.07443 2.08077 0.00635 1.26510 -2.11141 -0.34092 2.47558 0.35548 -1.32443 -2.46345 2.18125 -1.38387 2.09275 0.31777 -2.47649 -0.32152 1.39718 2.47744 -2.09721 -0.16977 -3.07537 1.42030 -1.37987 0.17201 3.03308 1.37350 -1.44637 0.34778 -3.13453 -1.34032 1.44428 -0.29558 -3.09052 -1.43111 1.38162 1.27152 2.27736 -0.49397 -2.32390 -1.09971 2.32512 -2.28159 0.49862 -1.24895 -2.28208 0.44176 2.27684 1.13510 -2.35621 2.25310 -0.52664 -0.47680 -1.49327 1.29527 3.11804 1.49387 -3.12530 -1.30430 0.46292 0.44399 1.48920 -1.25472 -3.08155 -1.48976 3.07703 1.24672 -0.47726 -0.51974 0.63595 -2.24993 2.26799 0.52846 2.27271 -2.24611 -0.69636 0.53333 -0.70373 2.28301 -2.24955 -0.52568 -2.27306 2.24612 0.70253 0.16082 1.26700 2.98690 -1.52344 0.26018 1.49700 -3.02258 -1.25634 -0.10831 -1.26565 -2.98134 1.53027 -0.30995 -1.51622 3.00827 1.23638 0.27438 -1.25274 1.50856 -2.98801 -1.53955 -0.32975 2.98429 1.21531 -0.19938 1.27603 -1.51724 3.06615 1.54299 0.33172 -2.97605 -1.20412 -0.75215 2.51864 0.83796 -2.26349 -0.73036 2.80329 1.01615 -1.98656 -1.50951 1.26570 3.03153 -0.24737 1.53546 -2.98694 0.29381 -1.22487 1.51915 -1.27483 -3.06176 0.19215 -1.54288 2.97995 -0.34345 1.20707 -0.51642 0.73508 -2.26682 2.25237 0.50437 -2.27674 2.24500 -0.68379 0.52185 -0.69346 2.26639 -2.25049 -0.53104 2.25474 -2.28054 0.72105 -1.57097 1.24864 -0.02596 2.97348 0.42925 1.56851 -2.96834 -1.19009 1.56009 -1.28168 -0.01022 -2.99448 -0.32537 -1.54936 2.97063 1.21391 -1.55734 -0.38822 1.18924 2.96681 -1.25294 -2.98022 0.01944 1.55780 1.55005 0.31203 -1.21418 -2.96921 1.28548 2.99565 -0.01779 -1.56397 0.90433 -0.34058 2.65573 -1.85710 -0.73383 0.54078 -2.47013 2.06579 -0.84069 -2.52649 0.75216 2.25709 -0.16461 1.27691 3.02959 -1.47962 -1.28980 1.49930 -3.00587 -0.19691 0.29493 -1.23467 -3.00574 1.51473 1.26524 -1.52409 2.98455 0.11869 0.83176 -1.93041 2.55306 -0.24798 -0.90664 1.84649 -2.63822 0.22097 -2.02522 0.77096 -0.47478 2.50634 -0.49188 1.11470 -2.31865 2.29081 -1.26491 -2.28460 2.32425 0.49677 0.51461 -1.13977 2.34582 -2.25365 1.28307 2.28493 -2.27138 -0.43544 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000016 0.001025 0.000131 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.230120e-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 1 1 1 2 2 2 3 3 4 4 4 4 4 4 5 6 6 7 7 8 9 10 11 12 12 13 13 14 14 15 15 16 17 18 19 20 21 22 23 24 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 37 38 38 39 39 40 40 41 41 42 43 44 45 46 46 47 47 48 49 50 50 51 51 52 52 53 53 54 55 56 56 57 57 58 59 60 61 62 63 64 65 66 66 67 67 68 69 70 71 74 75 76 76 77 77 9 20 68 8 20 69 20 60 11 21 44 61 71 73 73 43 72 62 72 80 81 91 90 86 94 87 95 80 90 81 91 80 81 78 79 78 79 78 79 78 79 84 90 85 91 84 88 85 89 82 88 83 89 82 96 83 97 92 94 93 95 94 95 80 94 81 95 90 94 91 95 84 85 84 85 84 86 85 87 86 87 86 92 87 93 82 92 83 93 92 93 92 96 93 97 96 97 96 97 91 90 88 89 86 88 87 89 88 89 82 83 82 83 80 96 81 97 2.0538 2.1364 2.0442 2.0452 2.128 2.0633 2.0939 2.0845 2.0005 2.0115 1.9731 1.9358 1.9356 1.8498 0.969 1.9704 0.9797 1.9754 0.9797 1.7905 1.788 1.8336 1.867 1.9289 1.9411 1.935 1.9309 2.0129 1.9066 2.0143 1.9059 1.7447 1.7436 1.7694 1.7705 1.7609 1.7712 1.7706 1.7702 1.7729 1.7671 1.9318 1.9308 1.9327 1.9355 1.9016 2.0242 1.9104 2.0093 1.9585 1.9176 1.9564 1.9197 1.9538 1.9492 1.953 1.9488 1.9441 1.93 1.9296 1.9466 1.7399 1.7382 2.0299 1.8978 2.0337 1.8906 2.0311 1.8891 2.033 1.8923 1.7437 1.7551 1.8857 1.8344 1.9905 1.9172 2.027 1.8954 1.7393 1.7382 1.9114 1.9643 1.942 1.9338 2.0538 1.8835 2.0135 1.9115 1.7397 1.739 1.8787 2.0602 1.9088 2.0162 1.7439 1.7436 1.7963 1.8131 1.755 1.7353 1.745 1.7441 1.9008 2.0248 1.8872 2.0394 1.7912 1.7888 1.7931 1.8107 1.7438 1.7435 1.9236 1.9517 1.9185 1.9558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 20 8 8 20 11 11 11 11 21 21 21 44 44 61 61 71 2 1 4 86 87 80 81 1 1 1 2 2 3 4 84 85 84 85 82 83 82 83 92 93 80 81 90 91 6 4 84 85 86 87 82 83 92 93 3 4 7 86 87 1 2 4 6 4 80 81 18 18 18 20 20 22 19 19 19 21 21 23 8 8 8 8 14 14 14 16 16 38 9 9 9 9 15 15 15 17 17 39 30 30 30 30 32 32 32 52 52 70 31 31 31 31 33 33 33 53 53 71 26 26 26 26 28 28 28 42 42 44 27 27 27 27 29 29 29 43 43 45 12 12 12 12 46 46 46 48 48 50 13 13 13 13 47 47 47 49 49 51 28 28 28 28 30 30 30 64 64 66 29 29 29 29 31 31 31 65 65 67 11 11 11 11 14 14 14 26 26 40 10 10 10 10 15 15 15 27 27 41 34 34 34 34 50 50 50 52 52 54 35 35 35 35 51 51 51 53 53 55 12 12 12 12 34 34 34 36 36 38 13 13 13 13 35 35 35 37 37 39 32 32 32 32 56 56 56 58 58 60 33 33 33 33 57 57 57 59 59 61 1 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 8 9 11 12 13 14 15 20 20 20 20 20 20 21 26 27 28 29 30 31 32 33 34 35 38 39 40 41 43 44 46 47 50 51 52 53 56 57 60 61 62 66 67 68 69 71 72 73 76 77 78 78 78 78 78 78 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 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 87 87 87 87 87 87 87 87 87 87 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 96 96 96 96 96 96 96 96 96 96 97 97 97 97 97 97 97 97 97 97 68 68 20 69 60 21 44 71 73 44 61 71 61 73 71 73 73 80 81 90 94 95 90 91 2 3 78 3 78 78 79 90 91 88 89 88 89 96 97 94 95 94 95 94 95 85 84 86 87 92 93 92 93 96 97 96 97 91 88 89 88 89 83 7 5 96 97 20 22 24 22 24 24 21 23 25 23 25 25 14 16 38 76 16 38 76 38 76 76 15 17 39 77 17 39 77 39 77 77 32 52 70 74 52 70 74 70 74 74 33 53 71 75 53 71 75 71 75 75 28 42 44 46 42 44 46 44 46 46 29 43 45 47 43 45 47 45 47 47 46 48 50 66 48 50 66 50 66 66 47 49 51 67 49 51 67 51 67 67 30 64 66 68 64 66 68 66 68 68 31 65 67 69 65 67 69 67 69 69 14 26 40 63 26 40 63 40 63 63 15 27 41 62 27 41 62 41 62 62 50 52 54 56 52 54 56 54 56 56 51 53 55 57 53 55 57 55 57 57 34 36 38 40 36 38 40 38 40 40 35 37 39 41 37 39 41 39 41 41 56 58 60 76 58 60 76 60 76 76 57 59 61 77 59 61 77 61 77 77 91.1495 93.7458 93.2062 91.7906 94.1484 85.016 86.3779 91.1795 94.9727 84.9821 90.7816 91.2823 91.7716 95.1159 90.4104 89.2323 88.6191 138.6017 140.5822 131.3367 151.9741 154.162 120.7194 118.7584 99.3316 99.0289 117.3069 98.5137 118.4418 120.1251 121.1983 150.2773 151.5477 120.2309 118.898 150.7663 150.5125 118.3776 117.0773 154.5827 152.6306 121.9311 122.3521 121.6656 120.8335 98.6373 130.866 121.3986 120.9143 153.1628 152.6738 121.3373 120.7185 121.1522 120.6253 138.1968 142.6185 98.7687 122.2341 122.3414 137.5991 138.6014 142.9059 105.2312 104.8225 151.5251 149.8851 111.4576 106.9117 108.0337 111.8301 110.8074 107.5967 112.6873 107.8612 106.6879 112.1257 110.4649 106.6836 87.5117 103.6041 159.3384 93.4917 99.1694 83.0268 158.2939 96.0322 101.6477 88.7216 88.7933 103.9097 158.5935 93.2267 99.0764 82.3268 158.0269 96.7278 101.6498 88.0587 158.2035 86.0312 93.1695 100.0172 82.2972 91.1697 99.6208 158.8189 96.9447 104.0221 160.0631 87.186 92.5573 99.364 82.6285 89.933 99.1461 156.087 99.1309 104.4902 157.5472 100.2637 88.0114 85.9351 101.5846 92.6082 86.0538 101.6129 97.7826 160.4223 157.5596 98.1227 89.4371 85.428 103.0768 93.3807 84.1748 101.6619 98.7435 159.4663 87.9661 101.07 84.9139 157.9779 100.3828 157.9059 89.2053 101.5017 100.9224 89.6165 88.4102 100.9615 83.5087 157.5508 101.1058 157.5275 90.7506 101.0052 101.2106 88.8647 158.2754 98.9861 82.7939 87.4237 101.9007 89.0825 93.4014 96.1128 103.5792 159.1651 157.6501 99.2157 82.3345 88.8589 101.8244 87.9645 93.3695 96.1976 103.7683 159.246 93.8859 88.5276 160.3746 104.5728 155.9742 84.9902 99.7849 84.8277 102.7241 94.9073 93.6171 89.6117 159.6987 101.6759 157.3602 84.129 103.2441 85.1223 98.0078 98.4713 82.7182 157.3444 100.8103 88.8102 87.871 100.2757 158.0723 101.1253 92.4519 101.1668 84.2781 158.3761 101.1157 88.7075 88.4311 101.1275 158.3098 100.2568 90.6709 100.3562 83.7733 100.9022 157.8178 88.4406 101.0228 89.0517 157.7505 101.0644 100.9051 90.4194 83.5 101.1103 157.3973 88.7449 100.8459 88.5204 157.7064 101.1487 101.148 90.7807 82.267 99.7154 91.3441 157.8 96.5211 159.3828 86.1054 103.8894 100.347 92.9853 82.6065 99.0212 90.5911 160.1882 99.3426 155.8783 86.7327 104.5832 99.1559 92.4072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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177.5575 166.4861 165.5466 172.4815 175.317 178.4995 179.9008 176.4549 177.2607 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 68 81 81 81 68 68 68 9 20 20 69 8 8 8 90 1 3 78 8 60 60 60 20 21 44 71 73 11 44 61 71 79 11 21 61 73 85 84 21 44 71 73 11 21 61 73 11 44 61 71 91 2 2 2 2 1 1 1 1 4 4 4 4 94 94 94 94 86 86 86 86 95 95 95 95 87 87 87 87 90 90 90 90 80 80 80 80 91 91 91 91 81 81 81 81 1 1 1 2 2 2 3 3 3 4 4 4 90 90 90 90 84 84 84 84 91 91 91 91 85 85 85 85 88 88 88 88 84 84 84 84 89 89 89 89 85 85 85 85 88 88 88 88 82 82 82 82 89 89 89 89 83 83 83 83 96 96 96 96 82 82 82 82 97 97 97 97 83 83 83 83 94 94 94 94 92 92 92 92 95 95 95 95 93 93 93 93 94 94 94 94 80 80 80 80 95 95 95 95 81 81 81 81 94 94 94 94 90 90 90 90 95 95 95 95 91 91 91 91 6 6 6 6 4 4 4 4 86 86 86 86 84 84 84 84 87 87 87 87 85 85 85 85 92 92 92 92 86 86 86 86 93 93 93 93 87 87 87 87 92 92 92 92 82 82 82 82 93 93 93 93 83 83 83 83 96 96 96 96 92 92 92 92 97 97 97 97 93 93 93 93 3 3 3 3 4 4 4 4 7 7 7 7 88 88 88 88 86 86 86 86 89 89 89 89 87 87 87 87 1 1 1 1 2 2 2 2 4 4 4 4 96 96 96 96 80 80 80 80 97 97 97 97 81 81 81 1 9 9 9 1 1 1 1 1 2 2 2 2 2 11 20 20 20 2 3 3 3 3 4 4 4 4 4 4 4 4 21 4 4 4 4 43 44 4 4 4 4 4 4 4 4 4 4 4 4 62 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 43 43 43 43 44 44 44 44 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 56 56 56 56 56 56 56 56 57 57 57 57 57 57 57 57 60 60 60 60 61 61 61 61 62 62 62 62 66 66 66 66 66 66 66 66 67 67 67 67 67 67 67 67 68 68 68 68 69 69 69 69 71 71 71 71 76 76 76 76 76 76 76 76 77 77 77 77 77 77 77 9 20 20 20 20 20 20 68 68 8 8 20 20 20 61 69 69 69 69 20 20 20 60 11 11 11 11 21 21 21 21 73 44 44 44 44 72 71 61 61 61 61 71 71 71 71 73 73 73 73 72 80 80 80 80 81 81 81 81 90 90 90 90 86 86 86 86 94 94 94 94 87 87 87 87 95 95 95 95 80 80 80 80 90 90 90 90 81 81 81 81 91 91 91 91 78 78 78 78 78 78 78 78 78 79 79 79 84 84 84 84 90 90 90 90 85 85 85 85 91 91 91 91 84 84 84 84 88 88 88 88 85 85 85 85 89 89 89 89 82 82 82 82 88 88 88 88 83 83 83 83 89 89 89 89 82 82 82 82 96 96 96 96 83 83 83 83 97 97 97 97 92 92 92 92 94 94 94 94 93 93 93 93 95 95 95 95 80 80 80 80 94 94 94 94 81 81 81 81 95 95 95 95 90 90 90 90 94 94 94 94 91 91 91 91 95 95 95 95 85 85 85 85 84 84 84 84 84 84 84 84 86 86 86 86 85 85 85 85 87 87 87 87 86 86 86 86 92 92 92 92 87 87 87 87 93 93 93 93 82 82 82 82 92 92 92 92 83 83 83 83 93 93 93 93 92 92 92 92 96 96 96 96 93 93 93 93 97 97 97 97 96 96 96 96 97 97 97 97 91 91 91 91 86 86 86 86 88 88 88 88 87 87 87 87 89 89 89 89 88 88 88 88 89 89 89 89 83 83 83 83 80 80 80 80 96 96 96 96 81 81 81 81 97 97 97 81 2 3 78 2 3 78 88 88 80 80 1 3 78 97 89 89 89 89 1 2 78 96 90 90 90 90 79 79 79 79 5 84 84 84 84 7 83 97 97 97 97 83 83 83 83 5 5 5 5 6 14 16 38 76 15 17 39 77 14 26 40 63 46 48 50 66 34 36 38 40 47 49 51 67 35 37 39 41 8 16 38 76 11 26 40 63 9 17 39 77 10 27 41 62 18 22 24 18 22 24 18 22 24 19 23 25 28 42 44 46 11 14 40 63 29 43 45 47 10 15 41 62 26 42 44 46 30 64 66 68 27 43 45 47 31 65 67 69 32 52 70 74 28 64 66 68 33 53 71 75 29 65 67 69 30 52 70 74 56 58 60 76 31 53 71 75 57 59 61 77 50 52 54 56 12 36 38 40 51 53 55 57 13 37 39 41 8 14 16 76 12 34 36 40 9 15 17 77 13 35 37 41 11 14 26 63 12 34 36 38 10 15 27 62 13 35 37 39 27 29 45 47 26 28 42 46 26 28 42 44 12 48 50 66 27 29 43 45 13 49 51 67 12 46 48 66 34 52 54 56 13 47 49 67 35 53 55 57 30 32 70 74 34 50 54 56 31 33 71 75 35 51 55 57 34 50 52 54 32 58 60 76 35 51 53 55 33 59 61 77 32 56 58 76 33 57 59 77 10 15 27 41 12 46 48 50 28 30 64 68 13 47 49 51 29 31 65 69 28 30 64 66 29 31 65 67 31 33 53 75 8 14 16 38 32 56 58 60 9 15 17 39 33 57 59 -122.9067 61.0935 -38.249 -168.985 -175.5925 84.1527 -46.6881 -120.7424 66.7761 -65.084 119.5989 174.1009 -85.2142 45.9503 135.4268 -61.5972 38.3753 169.9807 123.1376 -173.7608 85.2982 -44.7655 62.6239 -155.2857 -70.0153 113.5298 24.8136 -136.41 136.8003 45.0904 -45.3376 116.8608 71.7479 157.0542 -112.3164 -22.9288 68.3018 -135.7624 -73.7385 -158.742 17.5496 106.163 156.7059 71.6657 -19.1253 -108.3475 -106.7584 -19.9616 71.7484 162.1775 -67.8749 -48.931 -147.7661 13.7054 109.3559 52.5903 151.6427 -12.5974 -105.5119 -164.849 39.0837 109.1711 -63.6824 -129.3028 130.5132 29.7608 -46.4726 -29.4635 -129.5336 42.3756 129.6602 128.8935 -130.1011 -30.1002 40.7762 30.1394 129.9638 -39.9048 -128.921 81.4853 -175.1313 -80.1116 -11.7055 -80.69 14.4232 79.6568 173.7869 -78.251 177.8548 82.2201 17.3879 76.9555 -20.741 -82.7973 179.8524 -119.3116 0.3027 120.3435 -0.1563 119.4579 -120.5013 120.438 -119.9478 0.093 -118.8597 119.2137 0.3638 72.4862 -120.9749 -19.531 141.8389 20.3687 -75.88 -141.145 124.9779 -79.3052 119.9052 18.2049 -141.8948 -18.4235 80.0672 141.948 -120.1605 -9.7268 -176.2045 81.3779 -79.0574 9.8515 173.7814 78.6941 -82.8726 19.9447 -179.5919 -76.7888 82.7553 -16.9388 -177.0811 -82.0028 79.1548 72.8503 130.4836 -28.3086 -133.1536 -63.009 133.2167 -130.7294 28.5678 -71.5631 -130.7502 25.3115 130.4534 65.0296 -135.0039 129.0883 -30.1768 -27.3166 -85.5594 74.2199 178.6538 85.592 -179.07 -74.733 26.5332 25.4471 85.3251 -71.8852 -176.555 -85.3574 176.2968 71.4289 -27.3467 -29.7836 36.4277 -128.9142 129.9437 30.2852 130.223 -128.6886 -39.8992 30.5595 -40.3275 130.8117 -128.8873 -30.122 -130.2382 128.6929 40.2443 9.229 72.5943 171.1349 -87.2866 14.9124 85.7704 -173.1828 -71.9847 -6.2087 -72.512 -170.8138 87.6815 -17.7749 -86.8783 172.3579 70.8346 15.746 -71.7732 86.4364 -171.1951 -88.2164 -18.8935 170.9802 69.627 -11.4303 73.1085 -86.9359 175.6727 88.4116 19.0164 -170.511 -68.987 -43.0894 144.3193 48.0179 -129.6773 -41.8445 160.6182 58.227 -113.827 -86.4915 72.5164 173.6872 -14.1679 87.9786 -171.1374 16.843 -70.1782 87.048 -73.037 -175.4182 11.0289 -88.4077 170.7326 -19.6905 69.1538 -29.6009 42.0996 -129.8895 129.0407 28.9071 -130.4399 128.6368 -39.1626 29.896 -39.7319 129.8486 -128.9509 -30.4234 129.1914 -130.6628 41.3212 -90.0087 71.5411 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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 1 (5D, 7F) 1 2 3 4 lanl2dz 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 lanl2dz 78 79 6-31g(d) 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 6-31g(d) 5 6 7 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 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 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 1 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 8 No pseudopotential on this center. 77 8 No pseudopotential on this center. 78 32 No pseudopotential on this center. 79 32 No pseudopotential on this center. 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 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 81 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 82 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 83 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 84 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 85 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 86 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 87 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 88 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 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2.00202 2.00341 2.00431 2.00835 2.00932 2.01231 2.01286 2.01404 2.01434 2.01601 2.01754 2.01841 2.01948 2.02158 2.02344 2.02763 2.02824 2.03264 2.03405 2.03749 2.03918 2.04138 2.04283 2.04401 2.04722 2.04836 2.05018 2.05092 2.05275 2.05486 2.05663 2.05826 2.06045 2.06223 2.06578 2.06895 2.06930 2.07003 2.07465 2.07550 2.07600 2.07855 2.07953 2.08106 2.08214 2.08265 2.08355 2.08502 2.08569 2.08657 2.08917 2.09261 2.09443 2.09608 2.09773 2.09882 2.10091 2.10420 2.10591 2.10959 2.11325 2.11686 2.11834 2.12026 2.12221 2.12273 2.12602 2.12994 2.13139 2.13435 2.13490 2.13627 2.13973 2.14209 2.14390 2.14629 2.14736 2.14983 2.15147 2.15322 2.15410 2.15795 2.15988 2.16238 2.16424 2.16710 2.17080 2.17354 2.17568 2.17882 2.18106 2.18422 2.18597 2.18643 2.18799 2.18908 2.19037 2.19475 2.19591 2.19874 2.19928 2.20395 2.20417 2.20816 2.21067 2.21194 2.21448 2.21580 2.21763 2.22274 2.22294 2.22956 2.23713 2.24230 2.24637 2.24990 2.25335 2.25754 2.26631 2.26950 2.27047 2.27403 2.28122 2.28335 2.28797 2.29267 2.29289 2.29707 2.30300 2.30470 2.31395 2.31597 2.31735 2.32153 2.32445 2.34077 2.34230 2.34754 2.35243 2.35857 2.36924 2.37194 2.38130 2.38278 2.38495 2.38614 2.39062 2.39169 2.40379 2.40506 2.40938 2.41337 2.41552 2.41901 2.42144 2.42763 2.43189 2.43432 2.43514 2.43706 2.44352 2.44972 2.45473 2.46520 2.46719 2.47515 2.48118 2.48289 2.48755 2.49480 2.49929 2.50256 2.50782 2.51181 2.51436 2.51567 2.52234 2.52769 2.53226 2.53654 2.54881 2.56045 2.58526 2.59565 2.60152 2.63159 2.63980 2.67065 2.71151 2.71240 2.72124 2.73414 2.74077 2.76825 2.77607 2.77799 2.78814 2.79528 2.81271 2.88746 2.92050 3.05560 3.48100 3.65845 3.66186 6.66979 6.73624 8.28581 11.66651 12.84691 13.27509 13.35851 14.63760 15.14400 15.24226 15.74386 15.77131 18.33994 18.56213 19.34884 20.40787 20.43375 20.91084 21.29786 21.30454 21.44022 21.53202 21.84766 22.12365 10-A. -2.7301 7.8518 -1.1549 8.3928 -2231.9061 -1501.4514 -1506.2242 -25.5448 -1.2686 6.2922 -485.3789 245.0759 240.3030 -25.5448 -1.2686 6.2922 -106.8093 173.6199 -4.4078 -43.7438 -25.8487 -4.8629 -12.6385 3.0158 -27.0453 3.8003 -143888.2492 -40994.7228 -39747.4020 -13.8823 -16.0507 -1507.5881 131.6219 8.7631 13.8011 -29999.2335 -28812.6057 -13442.5774 -1.0528 -48.0308 231.3131 Co4Ge2H3O70W18(12-,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 0 0 4810.090800000002 AuxInfo=1/1/N:1;2;3;4;79,19,21,23,25;78,18,20,22,24;72;73;8;9;10;11;12;13;14;15;16;17;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;74;75;76;77;81;82;83;84;85;86;87;89;90;91;92;93;94;95;96;97;80;88/E:;;;;2*(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;2.1,3.1,4.1,5.1;2-1,3.1,4-1,5.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:97CoCoCoCoHHHOOOOOOOOO1O1OO3O4O4OO3O3O3OOOOOOOOOOO1O1OOOOO1O1O3O3OOO1O1OOOOO1O1OOO1O1OOO1O1O1O1OOOOOOOOO1O1OOGeGeWWWWWWWWWWWWWWWWWW/rB:;;;;;;s2;s1;s3;s4;;;;;;;;;s1s2s3;s1s2s4;;;;;;;;;;;;;;;;;;;;;;;s1s4;s2s3;;;;;;;;;;;;;;;s3;s4;;;;;;;s1;s2;s3;s4;s6s7;s4s5;;;;;s18s20s22s24;s19s21s23s25;s8s14s16s18s38s76;s9s15s17s19s39s77;s24s30s32s52s70s74;s25s31s33s53s71s75;s26s28s42s44s46;s23s27s29s43s45s47;s12s46s48s50s66;s13s47s49s51s67;s22s28s30s64s66s68;s23s29s31s65s67s69;s11s14s26s40s63;s10s15s19s27s41s62;s34s50s52s54s56;s35s51s53s55s57;s12s34s36s38s40;s13s35s37s39s41;s24s32s56s58s60s76;s25s33s57s59s61s77;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0105996 0.0049209 0.0048870 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1363 1387 1387 1387 1387 MxSgAt= 97 MxSgA2= 97. 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 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 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 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= 119805 NPrTT= 725847 LenC2= 87306 LenP2D= 283584. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1535 RedAO= T EigKep= 1.37D-04 NBF= 1535 NBsUse= 1535 1.00D-06 EigRej= -1.00D+00 NBFU= 1535 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1365 1387 1387 1387 1387 MxSgAt= 97 MxSgA2= 97. 1 open 1 1 1 -11224.2975562819 -11224.2975562825 -0.000000000648 -11224.2975562846 -0.000000002132 -11224.2975562860 -0.000000001382 -11224.2975562870 -0.000000000975 -11224.2975562869 0.000000000109 -11224.2975562894 -0.000000002525 -11224.2975562917 -0.000000002241 -11224.2975562919 -0.000000000211 -11224.2975563 9 24.7683 1.011170304616e+04 -1.125621047499e+05 4.849479891971e+04 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8267585 IEndB= 8267585 NGot= 6710886400 MDV= 6705369518 LenX= 6705369518 LenY= 6702635456 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 24.7683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 Co Co Co Co H 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 O Ge Ge W W W W W W W W W W W W W W W W W W 59 59 59 59 1 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 17 73 73 183 183 183 183 183 183 183 183 183 183 183 183 183 183 183 183 183 183 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00052 -0.00030 0.06328 0.06468 0.10013 0.05096 0.00010 0.00007 0.00017 0.00142 0.00094 0.00087 0.00078 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Integral symmetry usage will be decided dynamically. IVT= 8267585 IEndB= 8267585 NGot= 6710886400 MDV= 6705369518 LenX= 6705369518 LenY= 6702635456 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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1.97110 1.97154 1.97509 1.97568 1.97684 1.97902 1.98259 1.98501 1.98854 1.98947 1.99041 1.99207 1.99425 1.99466 1.99730 1.99826 2.00016 2.00202 2.00343 2.00431 2.00835 2.00934 2.01229 2.01285 2.01405 2.01436 2.01598 2.01755 2.01843 2.01947 2.02157 2.02346 2.02760 2.02822 2.03266 2.03406 2.03746 2.03917 2.04136 2.04281 2.04403 2.04721 2.04838 2.05017 2.05091 2.05276 2.05485 2.05662 2.05822 2.06047 2.06222 2.06577 2.06895 2.06930 2.07003 2.07462 2.07546 2.07600 2.07852 2.07949 2.08106 2.08212 2.08267 2.08356 2.08504 2.08566 2.08659 2.08918 2.09263 2.09441 2.09607 2.09773 2.09880 2.10094 2.10421 2.10587 2.10958 2.11328 2.11687 2.11838 2.12025 2.12222 2.12274 2.12599 2.12995 2.13138 2.13431 2.13488 2.13626 2.13972 2.14209 2.14387 2.14632 2.14732 2.14980 2.15146 2.15319 2.15410 2.15795 2.15990 2.16239 2.16421 2.16709 2.17084 2.17352 2.17567 2.17883 2.18102 2.18424 2.18594 2.18640 2.18798 2.18907 2.19035 2.19473 2.19588 2.19876 2.19923 2.20392 2.20413 2.20818 2.21064 2.21196 2.21445 2.21580 2.21754 2.22272 2.22287 2.22954 2.23701 2.24230 2.24621 2.24987 2.25321 2.25753 2.26630 2.26944 2.27031 2.27393 2.28078 2.28339 2.28799 2.29266 2.29282 2.29704 2.30302 2.30465 2.31389 2.31590 2.31720 2.32137 2.32430 2.34063 2.34217 2.34755 2.35230 2.35862 2.36898 2.37179 2.38126 2.38264 2.38487 2.38608 2.39060 2.39146 2.40377 2.40512 2.40933 2.41332 2.41539 2.41879 2.42138 2.42738 2.43191 2.43438 2.43505 2.43702 2.44340 2.44978 2.45454 2.46506 2.46723 2.47505 2.48121 2.48277 2.48734 2.49473 2.49934 2.50255 2.50766 2.51184 2.51428 2.51548 2.52237 2.52760 2.53222 2.53647 2.54871 2.56050 2.58520 2.59585 2.60132 2.63090 2.63948 2.67022 2.71119 2.71237 2.72129 2.73413 2.74097 2.76777 2.77600 2.77793 2.78810 2.79502 2.81233 2.88607 2.91851 3.05565 3.48104 3.65817 3.66197 6.66976 6.73620 8.29063 11.66267 12.83927 13.26942 13.35435 14.63675 15.14264 15.23825 15.74008 15.76772 18.33971 18.55841 19.34806 20.40639 20.43258 20.90953 21.29736 21.30261 21.43902 21.52847 21.84522 22.12267 10-A. -1.08420141e+00 3.08587658e+00 -4.60360934e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7558 7.8435 -1.1701 8.3955 -2232.1292 -1501.3714 -1506.2970 -25.5353 -1.2487 6.2899 -485.5300 245.2278 240.3022 -25.5353 -1.2487 6.2899 -107.6365 173.3137 -4.4960 -43.8661 -25.3080 -4.8870 -12.9027 3.2712 -27.1812 3.8344 -143912.5833 -40991.0636 -39749.6342 -13.6951 -15.9300 -1507.6902 131.6357 8.5527 13.8155 -30003.0885 -28817.0271 -13442.9703 -0.4216 -46.9757 230.9852 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