Gaussian 09 GINC-R2I2N13 GARCIAMM PCo4-Evac-b3lyp-hs-pcm. From the converged PCo4-Evac-bp86-hs-pcm-d ES64L-G09RevE.01 4-Nov-2017 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 279 279 C1[X(Co4H2O69P2W18)] C1[X(Co4H2O69P2W18)] UB3LYP Gen FOpt #p opt ub3lyp gen pseudo=read scrf=(PCM,solvent=h2o) guess=read scf=(xqc) 4710.758922000001 -10 13 AuxInfo=1/0/N:1;2;4;3;18,20,22,24,77;17,19,21,23,76;71;7;8;9;10;11;12;13;14;15;16;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;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95/E:;;;;2*(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;1.1,2.1,3.1,4.1,5.4;1.1,2-1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:95CoCoCoCoHHOOO3O3OOOOO1O1O1O1OO1O1O1O1O1OOOOOOOOOOO1O1OOOOO1O1O3O3OOO1O1OOOOO1O1OOO1O1OOO1O1O1O1OOOOOOOO1O1OOP4P4WWWWWWWWWWWWWWWWWW/rB:;;;;;s2;s1;s1s3;s2s4;;;;;;;;;s3;;;;;;;;;;;;;;;;;;;;;;;;s1s4;s2s3;;;;;;;;;;;;;;;s3;s4;;;;;;;s1;s2;s3;s4;s5s6;;;;;s17s19s21s23;s18s20s22s24;s7s13s15s37s74;s8s14s16s38s75;s29s31s51s69s72;s30s32s52s70s73;s25s27s41s43s45;s26s28s42s44s46;s11s45s47s49s65;s12s46s48s50s66;s27s29s63s65s67;s28s30s64s66s68;s10s13s25s39s62;s9s14s26s40s61;s33s49s51s53s55;s34s50s52s54s56;s11s33s35s37s39;s12s34s36s38s40;s31s55s57s59s74;s32s56s58s60s75;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/ichec/work/scratch/tmp/1458567/Gau-33862.inp" -scrdir="/ichec/work/scratch/tmp/1458567/" chk=PCo4-Evac-b3lyp-hs-pcm.chk nprocs=24 mem=50GB #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=2,8=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=2,8=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 PCo4-Evac-b3lyp-hs-pcm. From the converged PCo4-Evac-bp86-hs-pcm-d 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 59 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 31 31 184 184 184 184 184 184 184 184 184 184 184 184 184 184 184 184 184 184 58.9331978 58.9331978 58.9331978 58.9331978 1.0078250 1.0078250 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 30.9737634 30.9737634 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 6 6 7 8 9 10 11 11 12 12 13 13 14 14 15 16 17 18 19 20 21 22 23 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 67 7 10 19 20 44 68 9 19 44 59 69 20 60 70 41 71 62 71 78 79 89 88 84 92 85 93 78 88 79 89 78 79 76 77 76 77 76 77 76 77 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 1.9944 2.0778 2.2673 2.257 2.0615 2.0031 2.0029 2.0603 2.2699 2.2562 2.0777 1.9945 2.0431 2.1211 2.0423 2.0204 2.0231 2.2007 2.0275 2.0276 1.9424 0.9915 1.9443 0.9914 1.8058 1.8069 1.8766 1.8656 1.9386 1.9386 1.9377 1.9376 2.005 1.908 1.9876 1.9187 1.7485 1.7494 1.5832 1.5832 1.5727 1.5773 1.5832 1.5832 1.5808 1.5839 1.9327 1.9324 1.9407 1.9406 1.9077 2.0054 1.9186 1.9878 1.9492 1.9273 1.947 1.9295 1.9486 1.9477 1.9498 1.9501 1.9511 1.926 1.956 1.9218 1.7438 1.7443 2.013 1.907 2.0195 1.9008 2.0008 1.9114 1.9877 1.9186 1.7602 1.7468 1.8655 1.8765 2.001 1.9114 1.9878 1.9186 1.7438 1.7443 1.9262 1.9509 1.9218 1.9559 2.0331 1.8925 2.0413 1.8878 1.7441 1.7446 1.8928 2.0326 1.8878 2.0412 1.7479 1.7497 1.8187 1.8132 1.7467 1.7601 1.7486 1.7494 1.9069 2.0129 1.9008 2.0196 1.8058 1.8069 1.8177 1.8133 1.7479 1.7497 1.9277 1.9492 1.9296 1.947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 8 9 9 9 9 19 19 19 20 43 7 7 7 7 10 10 10 10 19 19 20 20 44 9 9 9 19 19 19 44 59 20 20 60 2 1 1 1 3 2 84 85 78 79 1 1 1 2 2 3 1 1 1 2 2 4 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 4 6 84 85 1 2 3 4 5 78 79 17 17 17 19 19 21 18 18 18 20 20 22 7 7 7 7 13 13 13 15 15 37 8 8 8 8 14 14 14 16 16 38 29 29 29 29 31 31 31 51 51 69 30 30 30 30 32 32 32 52 52 70 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 27 27 27 27 29 29 29 63 63 65 28 28 28 28 30 30 30 64 64 66 10 10 10 10 13 13 13 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 32 32 32 32 56 56 56 58 58 60 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 7 8 9 9 9 10 11 12 13 14 19 19 19 19 19 19 20 20 20 20 20 20 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 60 62 65 66 67 68 69 70 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 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 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 9 20 43 67 19 20 43 67 20 43 67 43 67 10 19 44 68 19 20 44 68 20 44 44 68 68 19 44 69 44 59 69 59 69 60 70 70 78 79 3 89 89 88 92 93 88 89 2 3 76 3 76 76 2 4 77 4 77 77 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 95 88 86 87 86 87 80 81 6 94 95 19 21 23 21 23 23 20 22 24 22 24 24 13 15 37 74 15 37 74 37 74 74 14 16 38 75 16 38 75 38 75 75 31 51 69 72 51 69 72 69 72 72 32 52 70 73 52 70 73 70 73 73 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 29 63 65 67 63 65 67 65 67 67 30 64 66 68 64 66 68 66 68 68 13 25 39 62 25 39 62 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 56 58 60 75 58 60 75 60 75 75 98.6036 92.1319 94.2388 93.7514 81.313 85.9526 163.035 91.6496 82.7955 84.9152 91.3253 82.5225 98.5523 98.6306 91.305 91.5255 93.7749 84.9211 82.5556 163.0661 94.243 82.7569 81.3154 85.9535 92.1671 98.594 85.7751 86.2364 91.2671 85.8621 96.471 96.197 91.5063 90.892 91.8928 91.9107 93.6037 138.1628 137.3594 100.2491 132.6423 125.691 131.832 150.4582 150.0031 123.0983 124.3169 96.8797 92.1632 123.1768 92.0597 123.1386 121.2835 97.5671 92.9248 121.8238 92.9134 121.8125 122.4226 150.6663 150.1678 123.0838 124.3124 150.3815 149.4231 122.5005 122.7084 152.3037 152.1947 126.9212 126.9689 124.8489 125.8933 97.7726 131.855 100.2458 132.66 125.6945 124.8373 125.8924 152.2936 152.1886 126.0938 125.8158 126.102 125.8016 136.7742 137.3556 97.7396 126.9231 126.972 138.2242 137.3497 136.8286 137.3307 105.2515 150.5104 149.4206 110.1698 108.6768 108.2749 110.1851 111.1754 108.2871 110.9277 108.0235 108.0738 110.9309 110.6963 108.0715 87.3232 104.1606 155.8518 92.7364 100.4284 82.1155 157.2439 99.0929 101.6079 88.8597 88.0482 104.018 156.3508 92.9871 100.7565 81.9348 156.9209 98.8891 101.3444 88.1653 157.4155 85.8286 93.8419 100.3283 81.6296 89.8631 100.3029 155.2504 100.0331 104.3533 157.2132 85.5575 93.38 100.475 81.8 90.5818 100.2536 155.9752 99.4689 104.3109 156.5808 98.5187 88.7777 85.5776 104.0679 92.5691 84.1914 101.7841 100.8617 157.2316 158.1775 100.4401 87.9449 86.9012 100.8822 91.3818 84.6358 103.984 100.7262 155.2793 88.2061 101.5035 84.5488 156.628 101.5476 156.3459 89.1637 101.9545 101.7768 88.6571 87.6304 101.2891 84.6917 157.0014 101.4905 156.188 89.2211 102.1063 101.6642 89.1249 157.26 100.4201 82.1122 87.3244 101.5963 88.8446 92.7458 99.1186 104.1762 155.8125 156.927 100.7514 81.9354 88.0456 101.3446 88.1723 92.9857 98.8842 104.0184 156.3539 92.5559 88.7812 157.251 101.7684 156.5704 84.1803 104.0759 85.6001 98.5251 100.8606 91.3792 87.9598 155.3005 103.9751 158.1707 84.6335 100.8838 86.8968 100.4431 100.714 82.9197 156.357 101.3655 88.2678 88.3069 101.3507 156.3744 101.8724 91.1892 101.8621 82.7165 156.418 101.1893 88.3331 88.3388 101.1737 156.4431 101.9351 91.3759 101.9241 84.5512 101.501 156.629 88.1915 101.9603 88.6645 156.3372 101.7794 101.5492 89.1655 84.6961 101.2793 157.0139 87.6342 102.1148 89.1241 156.1805 101.6617 101.4905 89.2153 81.6788 100.3246 89.841 157.395 99.9851 155.3356 85.8743 104.3186 100.3697 93.7738 81.792 100.2452 90.5655 157.2278 99.4609 155.9753 85.5832 104.3147 100.4737 93.3839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A291 A292 A293 A294 A295 A296 A297 A298 A299 A300 A301 A302 A303 A304 A305 A306 8 20 7 19 9 44 41 62 8 20 7 19 9 44 41 62 1 1 2 2 3 3 5 6 1 1 2 2 3 3 5 6 19 67 20 68 59 69 71 71 19 67 20 68 59 69 71 71 9 8 10 7 19 9 1 2 9 8 10 7 19 9 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.9166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 185.8833 181.1863 185.0799 182.2461 177.5035 165.7897 165.7997 174.865 178.4677 186.1114 180.063 182.4272 177.7577 179.8175 180.1786 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 9 20 43 67 78 78 78 79 79 79 8 8 19 19 20 20 43 43 67 67 9 9 9 20 20 20 43 43 43 67 67 67 8 8 8 9 9 9 19 19 19 43 43 43 1 89 1 3 76 2 4 77 8 9 19 20 67 8 9 19 43 10 19 44 68 7 19 20 44 68 7 7 7 10 10 10 20 20 20 44 44 44 10 10 10 19 19 19 44 44 44 68 68 68 7 7 10 10 19 19 20 20 68 68 7 10 20 44 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 60 60 60 70 70 70 20 70 20 60 88 2 2 2 2 1 1 1 1 1 1 1 1 3 3 3 3 2 2 2 2 92 92 92 92 84 84 84 84 93 93 93 93 85 85 85 85 88 88 88 88 78 78 78 78 89 89 89 89 79 79 79 79 1 1 1 2 2 2 3 3 3 1 1 1 2 2 2 4 4 4 88 88 88 88 82 82 82 82 89 89 89 89 83 83 83 83 86 86 86 86 82 82 82 82 87 87 87 87 83 83 83 83 86 86 86 86 80 80 80 80 87 87 87 87 81 81 81 81 94 94 94 94 80 80 80 80 95 95 95 95 81 81 81 81 92 92 92 92 90 90 90 90 93 93 93 93 91 91 91 91 92 92 92 92 78 78 78 78 93 93 93 93 79 79 79 79 92 92 92 92 88 88 88 88 93 93 93 93 89 89 89 89 5 5 5 5 1 1 1 1 2 2 2 2 3 3 3 3 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 81 81 81 81 94 94 94 94 90 90 90 90 95 95 95 95 91 91 91 91 3 3 3 3 4 4 4 4 6 6 6 6 86 86 86 86 84 84 84 84 87 87 87 87 85 85 85 85 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 94 94 94 94 78 78 78 78 95 95 95 95 79 79 79 79 1 1 1 1 7 7 7 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 62 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 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 37 37 37 37 37 37 37 37 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 43 43 43 43 44 44 44 44 44 44 44 44 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 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 59 59 59 59 60 60 60 60 62 62 62 62 65 65 65 65 65 65 65 65 66 66 66 66 66 66 66 66 67 67 67 67 68 68 68 68 69 69 69 69 70 70 70 70 74 74 74 74 74 74 74 74 75 75 75 75 75 75 75 75 8 8 8 8 20 20 20 19 19 19 9 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 59 59 68 68 68 67 67 67 43 43 43 43 43 67 67 67 67 7 7 7 7 10 10 10 10 10 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 44 44 44 44 44 44 44 44 44 44 68 68 68 68 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 20 20 20 20 20 20 60 60 70 70 71 78 78 78 78 79 79 79 79 89 89 89 89 89 89 89 89 88 88 88 88 84 84 84 84 92 92 92 92 85 85 85 85 93 93 93 93 78 78 78 78 88 88 88 88 79 79 79 79 89 89 89 89 76 76 76 76 76 76 76 76 76 77 77 77 77 77 77 77 77 77 82 82 82 82 88 88 88 88 83 83 83 83 89 89 89 89 82 82 82 82 86 86 86 86 83 83 83 83 87 87 87 87 80 80 80 80 86 86 86 86 81 81 81 81 87 87 87 87 80 80 80 80 94 94 94 94 81 81 81 81 95 95 95 95 90 90 90 90 92 92 92 92 91 91 91 91 93 93 93 93 78 78 78 78 92 92 92 92 79 79 79 79 93 93 93 93 88 88 88 88 92 92 92 92 89 89 89 89 93 93 93 93 82 82 82 82 82 82 82 82 83 83 83 83 83 83 83 83 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 91 91 91 91 90 90 90 90 94 94 94 94 91 91 91 91 95 95 95 95 94 94 94 94 95 95 95 95 88 88 88 88 84 84 84 84 86 86 86 86 85 85 85 85 87 87 87 87 86 86 86 86 87 87 87 87 80 80 80 80 81 81 81 81 78 78 78 78 94 94 94 94 79 79 79 79 95 95 95 95 79 79 79 79 1 4 77 2 3 76 3 89 3 89 3 89 3 89 3 89 2 3 76 2 3 76 2 3 76 2 3 76 2 4 77 2 4 77 2 4 77 2 4 77 94 94 87 87 87 86 86 86 82 82 82 82 82 86 86 86 86 78 78 78 78 88 88 88 88 88 1 3 76 1 3 76 1 3 76 1 3 76 1 4 77 1 4 77 1 4 77 1 4 77 3 83 3 83 3 83 3 83 3 83 87 87 87 87 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 1 2 77 1 2 77 95 95 81 81 5 13 15 37 74 14 16 38 75 14 26 40 61 14 26 40 61 13 25 39 62 45 47 49 65 33 35 37 39 46 48 50 66 34 36 38 40 7 15 37 74 10 25 39 62 8 16 38 75 9 26 40 61 17 21 23 17 21 23 17 21 23 18 22 24 18 22 24 18 22 24 27 41 43 45 10 13 39 62 28 42 44 46 9 14 40 61 25 41 43 45 29 63 65 67 26 42 44 46 30 64 66 68 31 51 69 72 27 63 65 67 32 52 70 73 28 64 66 68 29 51 69 72 55 57 59 74 30 52 70 73 56 58 60 75 49 51 53 55 11 35 37 39 50 52 54 56 12 36 38 40 7 13 15 74 11 33 35 39 8 14 16 75 12 34 36 40 10 13 25 62 11 33 35 37 9 14 26 61 12 34 36 38 25 27 43 45 25 27 41 45 26 28 42 46 26 28 42 46 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 30 32 70 73 34 50 54 56 33 49 51 53 31 57 59 74 34 50 52 54 32 58 60 75 31 55 57 74 32 56 58 75 10 13 25 39 11 45 47 49 27 29 63 67 12 46 48 50 28 30 64 68 27 29 63 65 28 30 64 66 29 31 51 72 30 32 52 73 7 13 15 37 31 55 57 59 8 14 16 38 32 56 58 60 -22.4544 63.7726 146.4287 -114.6951 -59.3828 33.8831 167.2257 61.378 -30.8754 -162.3165 -179.7185 13.7522 5.4165 -161.1129 88.7336 -77.7957 41.5039 -125.0255 -85.6726 107.7981 87.2003 -5.1372 -135.3439 0.2186 -92.1188 137.6744 -82.8638 -175.2012 54.5921 178.6668 86.3294 -43.8773 179.5616 86.2293 -45.3419 -81.9598 -175.2921 53.1368 -0.2203 -93.5526 134.8763 85.5641 -7.7682 -139.3393 51.667 -141.2736 -61.3377 31.0112 162.3298 59.3892 -33.8633 -167.1846 107.977 -112.818 -77.0459 -160.4245 13.5328 -116.8206 144.4441 63.0985 -21.9581 21.9078 -63.1525 -144.4977 116.7845 -13.4881 77.0641 160.4005 112.7374 -107.9637 -178.5508 -86.1217 43.9704 82.8993 175.3284 -54.5794 -0.2187 92.2104 -137.6974 -87.2066 5.2225 135.3146 -85.5711 7.7712 139.3253 0.22 93.5623 -134.8835 81.9639 175.3062 -53.1397 -179.5693 -86.227 45.3271 85.5785 -107.8093 -41.4967 125.1155 -5.509 161.1032 -88.7869 77.8253 179.6288 -13.759 114.6196 -146.4231 -63.7312 22.5018 -5.7401 162.0799 -91.8611 75.959 90.3812 -101.7988 5.1786 -91.7889 136.7635 91.7017 -5.2658 -136.7134 -177.2486 85.7839 -45.6637 -85.6398 177.3927 45.9451 91.8725 -76.0251 5.8443 -162.0533 -90.5363 101.5661 -64.4647 -51.8574 141.1248 57.1084 143.1138 -39.2311 -143.4247 -57.5375 39.07 -84.3047 177.9581 46.8394 -177.9756 84.2871 -46.8316 -63.5025 28.5324 63.4973 -28.5208 64.4722 -44.3256 -144.4093 19.5729 112.8926 44.6285 145.2295 -20.0449 -112.2936 -33.7641 124.4066 46.3583 -135.3377 162.6299 -39.1993 -117.2476 61.0564 34.7529 -121.8423 -46.271 139.7029 -123.5884 134.9909 33.8677 -39.8623 -33.8578 -134.9876 39.8967 123.593 122.8163 -135.9361 -34.6191 40.4198 34.6049 135.932 -40.4337 -122.8197 79.1182 -176.9707 -79.1117 -11.5749 -77.1314 15.7036 80.2908 -179.9387 -79.8433 176.2567 78.6751 13.1969 76.4055 -11.5506 -79.171 -179.08 -123.3307 -3.4288 116.633 3.3782 123.2801 -116.6582 119.9236 -120.1745 -0.1127 -2.2498 -122.3114 117.7198 122.3165 2.255 -117.7138 -119.9815 119.9569 -0.0119 72.0371 -123.3394 -21.6062 136.3185 21.6373 -71.9795 -136.301 123.3552 -57.7092 134.7186 30.8755 -124.9379 -30.8991 57.7163 124.9337 -134.736 -15.7469 179.9378 77.1116 -80.2875 11.6418 176.9945 79.1087 -79.0783 11.5411 179.0951 -76.381 79.1732 -13.183 -176.2522 -78.675 79.8479 68.3654 124.627 -30.564 -135.9184 -58.1833 136.5239 -124.4041 31.4457 -70.4187 -126.7552 29.1862 134.4184 61.9203 -135.0458 126.2581 -30.1026 -27.2804 -84.2424 72.4333 177.0013 84.2262 -177.0613 -72.5318 26.9404 26.8095 83.7788 -73.351 -178.0088 -83.7959 178.0002 73.3422 -26.7955 -35.4871 33.538 -135.7011 122.5463 35.7204 136.354 -121.8872 -37.022 36.0439 -32.4963 136.0564 -122.1169 -36.4481 -136.875 121.3845 35.315 5.2571 70.1609 169.5359 -88.8904 15.3038 88.2429 -169.8171 -68.1924 -4.8417 -70.6785 -170.3867 88.4159 -13.815 -87.9851 169.8243 68.2525 11.7373 -70.9576 87.9294 -174.2177 -90.2119 -18.1966 168.4174 66.564 -12.8154 68.767 -91.0915 168.8596 91.6375 20.462 -167.3301 -65.5882 39.4986 -146.7388 -51.0294 126.5952 121.8025 -34.8035 -139.7499 46.2875 -124.4218 33.756 135.3292 -46.3855 39.285 -162.5372 -60.964 117.3213 -87.9432 70.9609 174.2147 -11.8033 90.2172 -168.4067 18.1797 -66.5564 91.0953 -68.7677 -168.8584 12.8351 -91.6322 167.3262 -20.4836 65.5806 -35.7585 37.0093 -136.3946 121.851 35.5128 -122.4859 135.7434 -33.3894 36.5077 -35.2284 136.9441 -121.3129 -36.0886 122.0425 -136.1187 32.4098 -92.2536 68.9139 -2.1239 167.9788 24.1379 92.1132 -166.6427 -64.2589 92.133 -68.8599 3.7974 -167.9679 -24.2921 -91.7432 167.1862 64.6932 -92.1616 -24.3 64.1937 166.5874 -68.8339 -167.9345 2.186 92.2462 91.6967 24.2847 -64.7146 -167.218 68.8905 167.9897 -3.7052 -92.108 54.3752 -14.9631 154.9934 -103.2936 -46.8387 23.981 -147.5633 110.7228 51.0358 146.7289 -39.4947 -126.6156 -15.3177 68.2115 169.8341 -88.2334 -70.1772 88.8998 -169.5403 -5.2314 13.8314 -68.2444 -169.8175 88.0003 70.6706 -88.4271 170.3742 4.8433 44.3647 -112.8695 144.4401 -19.5728 -44.6761 112.252 -145.2711 19.9886 103.617 -54.087 15.2483 -154.6901 -110.7149 46.8341 -24.0449 147.5714 -31.5652 58.0378 -136.6264 124.3247 -67.9315 -124.5142 136.0739 30.7642 30.1016 -61.9306 135.0446 -126.2557 70.4015 126.7637 -134.4135 -29.1769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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 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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 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= 673792 LenC2= 79528 LenP2D= 261313. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1496 RedAO= T EigKep= 1.42D-04 NBF= 1496 NBsUse= 1496 1.00D-06 EigRej= -1.00D+00 NBFU= 1496 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 570 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00421 0.00448 0.00459 0.00530 0.00532 0.00543 0.00623 0.00674 0.00686 0.00691 0.00705 0.00743 0.00833 0.01127 0.01133 0.01152 0.01177 0.01203 0.01213 0.01216 0.01255 0.01265 0.01304 0.01324 0.01359 0.01425 0.01512 0.01514 0.01573 0.01575 0.01614 0.01683 0.01720 0.01790 0.01812 0.01882 0.01954 0.01994 0.02012 0.02025 0.02066 0.02317 0.02345 0.02381 0.02517 0.02557 0.02613 0.02715 0.03367 0.03372 0.03551 0.03754 0.04042 0.04093 0.04456 0.04495 0.04551 0.04923 0.05029 0.05115 0.05206 0.05211 0.05319 0.05440 0.05568 0.05655 0.05703 0.05744 0.06025 0.06141 0.06178 0.06390 0.06579 0.06860 0.06960 0.07259 0.07917 0.07991 0.08023 0.08206 0.08317 0.08495 0.08721 0.08801 0.08924 0.09126 0.09205 0.09338 0.09522 0.09685 0.09808 0.09852 0.10008 0.10110 0.10255 0.10329 0.10360 0.10383 0.10477 0.10804 0.10826 0.10923 0.11057 0.11072 0.11103 0.11166 0.11225 0.11364 0.11561 0.11838 0.11919 0.12007 0.12051 0.12105 0.12171 0.12242 0.12295 0.12368 0.12536 0.12566 0.12621 0.12689 0.12755 0.12856 0.12895 0.13143 0.13521 0.13678 0.13740 0.13938 0.14179 0.14219 0.14341 0.14374 0.14588 0.14686 0.14839 0.14926 0.14973 0.15089 0.15139 0.15230 0.15336 0.15432 0.15532 0.15621 0.15672 0.15708 0.15928 0.15941 0.16008 0.16143 0.16156 0.16401 0.16541 0.16727 0.16805 0.17002 0.17170 0.17363 0.17419 0.17557 0.17712 0.17811 0.17877 0.17950 0.18024 0.18132 0.18190 0.18223 0.18248 0.18354 0.18415 0.18449 0.18453 0.18535 0.18633 0.18669 0.18704 0.18749 0.18844 0.19037 0.19257 0.19349 0.19579 0.19675 0.19787 0.20063 0.20178 0.20377 0.20537 0.20817 0.20944 0.21328 0.21670 0.21921 0.22035 0.22160 0.22308 0.22463 0.22572 0.22873 0.23013 0.23045 0.23087 0.23216 0.23249 0.23288 0.23362 0.23465 0.23472 0.23540 0.23581 0.23598 0.23616 0.23653 0.23699 0.23786 0.23852 0.23983 0.24017 0.24332 0.24555 0.24754 0.24862 0.25057 0.25097 0.25464 0.25581 0.25667 0.26091 0.26166 0.26375 0.26937 0.27484 0.27875 0.28640 0.29292 0.30074 0.30424 0.31410 0.33032 0.33238 0.34166 0.37534 0.38719 0.40778 0.42719 0.43074 0.43177 0.43290 0.43421 0.43478 0.43617 0.43699 0.43848 0.43883 0.44195 0.44199 0.44248 0.44269 0.44279 0.45258 0.45886 0.47750 0.48129 0.52381 0.53474 0.54008 0.54126 0.54867 0.55396 0.57395 0.61968 0.79123 0.81806 0.83422 0.88725 0.99666 RFO step: Lambda=-5.27260646D-07. 1 2 0.00027711 0.00000010 0.00000007 0.00000004 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 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 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 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-1.08856 -2.51121 2.06997 -0.26316 1.31857 2.77267 1.94523 -1.91093 -3.13506 -1.51201 0.77156 1.44361 3.06667 -0.93295 -0.00776 1.61529 -2.38433 -1.53727 0.08578 2.36935 -1.50525 0.12915 2.42846 0.00782 1.64221 -2.34166 1.43600 3.07039 -0.91348 3.13373 -1.51506 0.78425 1.49737 -1.91701 -0.72259 2.14622 -0.08977 2.77903 -1.54313 1.32567 3.13820 -0.27618 2.03875 -2.53294 -1.08689 0.42938 -0.09453 2.79847 -1.59904 1.29396 1.56940 -1.82079 0.08681 -1.60452 2.38303 1.60433 -0.08699 -2.38263 -3.08967 1.50219 -0.79345 -1.50159 3.09028 0.79464 1.59878 -1.29412 0.09476 -2.79815 -1.57014 1.82014 -1.18647 -0.91008 2.49202 1.00230 2.50505 -0.66429 -2.50627 -1.00408 0.66352 -1.48023 3.09742 0.80867 -3.09739 1.48026 -0.80849 -1.09021 0.51302 1.09030 -0.51286 1.18666 -0.78270 -2.53028 0.30870 1.95147 0.79566 2.55259 -0.31342 -1.93310 -0.61105 2.13635 0.78287 -2.39343 2.86587 -0.66992 -2.02340 1.08349 0.62154 -2.10196 -0.79369 2.45707 -2.13549 2.36818 0.59806 -0.67828 -0.59797 -2.36817 0.67852 2.13551 2.13161 -2.37495 -0.60189 0.69837 0.60177 2.37485 -0.69812 -2.13168 1.38106 -3.08800 -1.38050 -0.22127 -1.35191 0.28691 1.39653 3.13260 -1.39326 3.07593 1.37510 0.24960 1.33901 -0.23105 -1.38081 -3.11774 -2.14056 -0.04497 2.04881 0.04511 2.14070 -2.04871 2.09343 -2.09417 -0.00039 -0.03333 -2.13119 2.05937 2.13131 0.03345 -2.05918 -2.09267 2.09266 0.00003 1.25328 -2.17856 -0.39989 2.35869 0.39994 -1.25314 -2.35863 2.17856 -1.03750 2.35798 0.54379 -2.18098 -0.54372 1.03783 2.18102 -2.35797 -0.28707 -3.13262 1.35183 -1.39659 0.22154 3.08801 1.38049 -1.38103 0.23067 3.11769 -1.33907 1.38070 -0.24964 -3.07576 -1.37506 1.39347 1.19793 2.16468 -0.54382 -2.38494 -1.02579 2.39234 -2.16142 0.55479 -1.23267 -2.20110 0.52027 2.35934 1.08903 -2.36905 2.19323 -0.53416 -0.48930 -1.46777 1.26540 3.09345 1.46776 -3.09370 -1.26581 0.48820 0.48344 1.46296 -1.27971 -3.10829 -1.46308 3.10826 1.27972 -0.48357 -0.61599 0.57937 -2.36930 2.13015 0.62329 2.38417 -2.11654 -0.63863 0.62871 -0.55794 2.37915 -2.11844 -0.63572 -2.39488 2.10450 0.60724 0.10116 1.21137 2.94578 -1.55891 0.28303 1.54532 -2.95360 -1.16883 -0.08746 -1.21809 -2.95863 1.55245 -0.26118 -1.54566 2.94915 1.16505 0.23077 -1.21535 1.55188 -3.01951 -1.59400 -0.34477 2.91553 1.12970 -0.24040 1.18131 -1.60154 2.93543 1.61462 0.38178 -2.89910 -1.11370 0.69940 -2.56261 -0.88584 2.21290 2.10163 -0.62188 -2.45741 0.79360 -2.13620 0.61120 2.39363 -0.78317 0.67000 -2.86579 -1.08336 2.02303 -1.55195 1.21532 3.01946 -0.23105 1.59402 -2.91546 0.34485 -1.12958 1.60170 -1.18109 -2.93527 0.24106 -1.61477 2.89896 -0.38234 1.11351 -0.62371 0.63818 -2.38462 2.11606 0.61630 -2.12962 2.36972 -0.57848 0.63614 -0.60639 2.39533 -2.10397 -0.62903 2.11793 -2.37961 0.55758 -1.62400 1.18191 -0.06639 2.91443 0.44569 1.62245 -2.88933 -1.09236 1.62093 -1.18158 0.08289 -2.91558 -0.44917 -1.61637 2.89765 1.09795 -1.62237 -0.44615 1.09231 2.88935 -1.18180 -2.91447 0.06592 1.62376 1.61597 0.44880 -1.09815 -2.89791 1.18186 2.91578 -0.08196 -1.62070 0.92803 -0.28773 2.68991 -1.81278 -0.82283 0.40813 -2.58696 1.91532 0.88599 2.56269 -0.69926 -2.21284 -0.28328 1.16881 2.95359 -1.54540 -1.21134 1.55907 -2.94566 -0.10111 0.26080 -1.16508 -2.94918 1.54561 1.21819 -1.55236 2.95869 0.08787 0.78317 -1.95109 2.53069 -0.30822 -0.79606 1.93269 -2.55295 0.31270 1.81418 -0.92681 0.28945 -2.68863 -1.91542 0.82267 -0.40892 2.58691 -0.55475 1.02557 -2.39230 2.16149 -1.19676 -2.16457 2.38525 0.54426 0.53412 -1.08884 2.36902 -2.19315 1.23273 2.20111 -2.35939 -0.52029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000018 0.001693 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.166571e-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 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 6 6 7 8 9 10 11 11 12 12 13 13 14 14 15 16 17 18 19 20 21 22 23 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 67 7 10 19 20 44 68 9 19 44 59 69 20 60 70 41 71 62 71 78 79 89 88 84 92 85 93 78 88 79 89 78 79 76 77 76 77 76 77 76 77 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 2.0256 2.1132 2.2727 2.2602 2.0893 2.033 2.0328 2.089 2.2735 2.2597 2.1133 2.0258 2.0665 2.1347 2.0662 2.0558 2.0564 2.2069 2.061 2.0611 2.0088 0.9778 2.0098 0.9777 1.7886 1.7894 1.8565 1.8483 1.9304 1.9304 1.9297 1.9296 2.006 1.8949 1.9866 1.9066 1.7337 1.7344 1.566 1.5658 1.5632 1.5678 1.566 1.5658 1.565 1.5676 1.928 1.928 1.9354 1.9353 1.8949 2.0061 1.9065 1.9867 1.9462 1.9173 1.9427 1.9206 1.9407 1.9406 1.9425 1.9427 1.9444 1.9174 1.949 1.9134 1.7287 1.7293 2.0061 1.8944 2.0145 1.8875 1.9989 1.8965 1.986 1.9036 1.7432 1.7319 1.8483 1.8565 1.999 1.8964 1.9859 1.9036 1.7287 1.7293 1.9175 1.9443 1.9133 1.9491 2.0311 1.8783 2.0398 1.8735 1.7292 1.7297 1.8784 2.031 1.8735 2.0398 1.7328 1.7344 1.7988 1.7946 1.7319 1.7432 1.7337 1.7344 1.8944 2.0062 1.8874 2.0146 1.7886 1.7895 1.7986 1.7946 1.7328 1.7344 1.9174 1.9461 1.9207 1.9426 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 8 8 8 8 9 9 9 9 19 19 19 20 43 7 7 7 7 10 10 10 10 19 19 20 20 44 9 9 9 19 19 19 44 59 20 20 60 2 1 1 1 3 2 84 85 78 79 1 1 1 2 2 3 1 1 1 2 2 4 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 4 6 84 85 1 2 3 4 5 78 79 17 17 17 19 19 21 18 18 18 20 20 22 7 7 7 7 13 13 13 15 15 37 8 8 8 8 14 14 14 16 16 38 29 29 29 29 31 31 31 51 51 69 30 30 30 30 32 32 32 52 52 70 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 27 27 27 27 29 29 29 63 63 65 28 28 28 28 30 30 30 64 64 66 10 10 10 10 13 13 13 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 32 32 32 32 56 56 56 58 58 60 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 7 8 9 9 9 10 11 12 13 14 19 19 19 19 19 19 20 20 20 20 20 20 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 60 62 65 66 67 68 69 70 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 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 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 9 20 43 67 19 20 43 67 20 43 67 43 67 10 19 44 68 19 20 44 68 20 44 44 68 68 19 44 69 44 59 69 59 69 60 70 70 78 79 3 89 89 88 92 93 88 89 2 3 76 3 76 76 2 4 77 4 77 77 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 95 88 86 87 86 87 80 81 6 94 95 19 21 23 21 23 23 20 22 24 22 24 24 13 15 37 74 15 37 74 37 74 74 14 16 38 75 16 38 75 38 75 75 31 51 69 72 51 69 72 69 72 72 32 52 70 73 52 70 73 70 73 73 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 29 63 65 67 63 65 67 65 67 67 30 64 66 68 64 66 68 66 68 68 13 25 39 62 25 39 62 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 56 58 60 75 58 60 75 60 75 75 97.3887 92.1741 94.4458 93.7632 81.4692 86.6104 164.316 91.7518 82.8557 85.8432 91.1934 82.6808 97.7188 97.727 91.177 91.7179 93.7703 85.8348 82.6867 164.3243 94.4433 82.8485 81.4716 86.6245 92.1906 97.4009 85.9614 86.6705 91.3779 85.9929 95.4812 95.4116 91.4304 90.4775 91.7745 91.7766 92.5779 138.3438 137.5556 99.4603 132.4825 126.1329 131.6067 150.5588 150.2464 124.0661 125.0956 96.7705 92.6558 122.6516 92.6232 122.6429 121.7022 97.5221 93.204 121.6053 93.2077 121.5982 122.4857 151.0859 150.553 124.0652 125.0972 150.5699 149.8813 123.4392 123.554 152.5503 152.4729 128.4386 128.482 126.359 127.4058 98.9832 131.6054 99.4562 132.469 126.1494 126.3585 127.4117 152.5489 152.469 127.4528 127.2475 127.4531 127.2399 136.8271 137.3367 98.9694 128.4462 128.4861 138.3376 137.5324 136.8356 137.3293 105.8115 150.5989 149.8788 110.3228 108.6559 108.3014 110.3193 110.8672 108.3032 110.8834 108.1724 108.1223 110.8808 110.5539 108.1218 87.1924 104.2153 155.569 93.2924 100.5047 81.6092 156.6848 99.1572 101.9537 88.7038 88.026 104.0551 156.2528 93.4671 100.823 81.5021 156.3277 98.8362 101.7089 87.9543 156.6909 85.3425 93.9175 100.6009 81.401 90.2598 100.5255 155.2473 99.9993 104.4379 156.4691 85.1619 93.6623 100.7063 81.4755 90.793 100.529 155.9685 99.4234 104.3641 155.997 98.806 88.9881 85.1925 104.2013 92.8421 83.9545 101.924 100.6245 157.3202 157.4308 100.5343 88.3947 86.3394 101.3289 91.7072 84.2797 103.9999 100.4276 155.558 87.8841 101.8111 84.3798 155.8846 102.1367 155.395 89.2705 102.3005 102.1991 88.3658 87.2805 101.6993 84.5034 156.0718 102.0914 155.2417 89.2926 102.4328 102.1754 88.8433 156.6908 100.4999 81.6057 87.1946 101.9506 88.7021 93.298 99.1585 104.2155 155.5668 156.327 100.8208 81.498 88.0267 101.7103 87.9562 93.4724 98.8292 104.0526 156.2603 92.8378 88.9868 157.3211 101.9238 155.9961 83.9527 104.201 85.1992 98.8088 100.6246 91.7027 88.4057 155.5583 104.0019 157.431 84.2722 101.3272 86.3411 100.534 100.4257 82.7008 155.5415 101.659 87.9863 87.9961 101.652 155.5513 102.3574 91.3613 102.3525 82.4585 155.5099 101.5325 88.0177 88.0141 101.5239 155.5238 102.4594 91.5641 102.4548 84.3833 101.8091 155.8897 87.8808 102.3043 88.3678 155.3913 102.1966 102.1367 89.2687 84.5047 101.6972 156.0763 87.289 102.434 88.8358 155.2418 102.1725 102.0914 89.2919 81.4058 100.5329 90.2473 156.6821 99.9836 155.2701 85.3565 104.4289 100.611 93.9131 81.4692 100.525 90.7849 156.4728 99.4182 155.9707 85.1713 104.3645 100.7068 93.6702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 A291 A292 A293 A294 A295 A296 A297 A298 A299 A300 A301 A302 A303 A304 A305 8 20 7 19 9 44 41 62 8 20 7 19 9 44 41 1 1 2 2 3 3 5 6 1 1 2 2 3 3 5 19 67 20 68 59 69 71 71 19 67 20 68 59 69 71 9 8 10 7 19 9 1 2 9 8 10 7 19 9 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.8579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.9373 180.4138 184.9472 181.4426 178.0483 161.7015 161.6947 175.0313 179.1214 186.0655 179.0362 182.0069 178.459 182.6949 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 9 20 43 67 78 78 78 79 79 79 8 8 19 19 20 20 43 43 67 67 9 9 9 20 20 20 43 43 43 67 67 67 8 8 8 9 9 9 19 19 19 43 43 43 1 89 1 3 76 2 4 77 8 9 19 20 67 8 9 19 43 10 19 44 68 7 19 20 44 68 7 7 7 10 10 10 20 20 20 44 44 44 10 10 10 19 19 19 44 44 44 68 68 68 7 7 10 10 19 19 20 20 68 68 7 10 20 44 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 60 60 60 70 70 70 20 70 20 60 88 2 2 2 2 1 1 1 1 1 1 1 1 3 3 3 3 2 2 2 2 92 92 92 92 84 84 84 84 93 93 93 93 85 85 85 85 88 88 88 88 78 78 78 78 89 89 89 89 79 79 79 79 1 1 1 2 2 2 3 3 3 1 1 1 2 2 2 4 4 4 88 88 88 88 82 82 82 82 89 89 89 89 83 83 83 83 86 86 86 86 82 82 82 82 87 87 87 87 83 83 83 83 86 86 86 86 80 80 80 80 87 87 87 87 81 81 81 81 94 94 94 94 80 80 80 80 95 95 95 95 81 81 81 81 92 92 92 92 90 90 90 90 93 93 93 93 91 91 91 91 92 92 92 92 78 78 78 78 93 93 93 93 79 79 79 79 92 92 92 92 88 88 88 88 93 93 93 93 89 89 89 89 5 5 5 5 1 1 1 1 2 2 2 2 3 3 3 3 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 81 81 81 81 94 94 94 94 90 90 90 90 95 95 95 95 91 91 91 91 3 3 3 3 4 4 4 4 6 6 6 6 86 86 86 86 84 84 84 84 87 87 87 87 85 85 85 85 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 94 94 94 94 78 78 78 78 95 95 95 95 79 79 79 1 1 1 1 7 7 7 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 62 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 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 37 37 37 37 37 37 37 37 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 43 43 43 43 44 44 44 44 44 44 44 44 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 55 55 55 55 55 55 55 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80 94 94 94 94 81 81 81 81 95 95 95 95 90 90 90 90 92 92 92 92 91 91 91 91 93 93 93 93 78 78 78 78 92 92 92 92 79 79 79 79 93 93 93 93 88 88 88 88 92 92 92 92 89 89 89 89 93 93 93 93 82 82 82 82 82 82 82 82 83 83 83 83 83 83 83 83 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 91 91 91 91 90 90 90 90 94 94 94 94 91 91 91 91 95 95 95 95 94 94 94 94 95 95 95 95 88 88 88 88 84 84 84 84 86 86 86 86 85 85 85 85 87 87 87 87 86 86 86 86 87 87 87 87 80 80 80 80 81 81 81 81 78 78 78 78 94 94 94 94 79 79 79 79 95 95 95 79 79 79 79 1 4 77 2 3 76 3 89 3 89 3 89 3 89 3 89 2 3 76 2 3 76 2 3 76 2 3 76 2 4 77 2 4 77 2 4 77 2 4 77 94 94 87 87 87 86 86 86 82 82 82 82 82 86 86 86 86 78 78 78 78 88 88 88 88 88 1 3 76 1 3 76 1 3 76 1 3 76 1 4 77 1 4 77 1 4 77 1 4 77 3 83 3 83 3 83 3 83 3 83 87 87 87 87 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 1 2 77 1 2 77 95 95 81 81 5 13 15 37 74 14 16 38 75 14 26 40 61 14 26 40 61 13 25 39 62 45 47 49 65 33 35 37 39 46 48 50 66 34 36 38 40 7 15 37 74 10 25 39 62 8 16 38 75 9 26 40 61 17 21 23 17 21 23 17 21 23 18 22 24 18 22 24 18 22 24 27 41 43 45 10 13 39 62 28 42 44 46 9 14 40 61 25 41 43 45 29 63 65 67 26 42 44 46 30 64 66 68 31 51 69 72 27 63 65 67 32 52 70 73 28 64 66 68 29 51 69 72 55 57 59 74 30 52 70 73 56 58 60 75 49 51 53 55 11 35 37 39 50 52 54 56 12 36 38 40 7 13 15 74 11 33 35 39 8 14 16 75 12 34 36 40 10 13 25 62 11 33 35 37 9 14 26 61 12 34 36 38 25 27 43 45 25 27 41 45 26 28 42 46 26 28 42 46 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 30 32 70 73 34 50 54 56 33 49 51 53 31 57 59 74 34 50 52 54 32 58 60 75 31 55 57 74 32 56 58 75 10 13 25 39 11 45 47 49 27 29 63 67 12 46 48 50 28 30 64 68 27 29 63 65 28 30 64 66 29 31 51 72 30 32 52 73 7 13 15 37 31 55 57 59 8 14 16 38 32 56 58 -24.5335 62.3286 145.1523 -116.7928 -58.6771 34.8565 168.2615 60.582 -32.2321 -164.0941 -179.8321 15.7651 5.1366 -159.2662 88.4121 -75.9908 41.4926 -122.9103 -85.8078 109.7893 88.0507 -4.9096 -135.7939 0.4265 -92.5339 136.5818 -82.7032 -175.6635 53.4522 179.6435 86.6831 -44.2012 -179.5237 86.8113 -44.9522 -82.2465 -175.9115 52.325 -0.4298 -94.0947 134.1418 86.2708 -7.3941 -139.1576 52.0596 -142.8091 -60.5637 32.2814 164.1079 58.6609 -34.8762 -168.2729 109.5291 -111.5286 -75.5284 -158.8448 15.1146 -118.6388 143.8367 62.3364 -23.63 23.5852 -62.3707 -143.8723 118.5931 -15.0799 75.5448 158.8546 111.4663 -109.5019 -179.6268 -86.6375 44.2126 82.7105 175.6998 -53.4502 -0.4266 92.5627 -136.5872 -88.0659 4.9234 135.7734 -86.2626 7.3991 139.1614 0.4296 94.0913 -134.1463 82.2474 175.9091 -52.3285 179.5364 -86.8019 44.9604 85.7811 -109.8166 -41.4274 122.9749 -5.1518 159.2504 -88.4179 75.9844 179.8085 -15.7892 116.798 -145.1384 -62.3075 24.5713 -5.4225 160.3654 -91.6345 74.1534 89.9065 -104.3056 4.9776 -91.93 136.5437 91.9154 -4.9922 -136.5186 -177.0293 86.0631 -45.4632 -86.0266 177.0658 45.5395 91.6189 -74.1622 5.4403 -160.3409 -89.9555 104.2633 -68.0202 -52.1346 142.7673 57.4134 143.5243 -38.0694 -143.6071 -57.5341 38.0174 -84.8184 177.4544 46.3211 -177.4539 84.8189 -46.3144 -62.4229 29.4364 62.4284 -29.4287 68.0133 -44.8421 -144.9719 17.6937 111.8141 45.5696 146.234 -17.9742 -110.7776 -34.982 122.4398 44.8866 -137.1001 164.1884 -38.3898 -115.943 62.0702 35.6158 -120.435 -45.4704 140.7755 -122.3841 135.6569 34.2298 -38.9139 -34.2236 -135.6553 38.9296 122.3864 122.1754 -136.0349 -34.4423 40.0799 34.4351 136.0292 -40.0677 -122.1793 79.1312 -176.9257 -79.0943 -12.6736 -77.4651 16.4223 80.0127 179.4775 -79.8412 176.2243 78.78 14.2929 76.7199 -13.2227 -79.1155 -178.6354 -122.6521 -2.5927 117.3775 2.5715 122.6309 -117.3988 119.9296 -120.011 -0.0407 -1.9021 -122.0885 118.006 122.0839 1.8974 -118.0081 -119.9099 119.9037 -0.0019 71.7803 -124.8475 -22.9375 135.1203 22.94 -71.764 -135.1173 124.8496 -59.4192 135.1095 31.1667 -124.9529 -31.1616 59.4391 124.9556 -135.1084 -16.4408 -179.4813 77.4597 -80.0162 12.6941 176.9263 79.0937 -79.1299 13.2017 178.6332 -76.723 79.1102 -14.2937 -176.213 -78.7763 79.855 68.6447 124.0198 -31.1679 -136.6579 -58.7643 137.085 -123.8278 31.7999 -70.6476 -126.107 29.8227 135.1953 62.389 -135.7496 125.6551 -30.6197 -28.0559 -84.103 72.4994 177.2399 84.1037 -177.2554 -72.5261 27.9846 27.7401 83.8345 -73.3174 -178.0867 -83.8433 178.0838 73.3159 -27.7444 -35.2676 33.2168 -135.7234 122.0774 35.682 136.5778 -121.2937 -36.6229 36.0189 -31.9591 136.3105 -121.3806 -36.4121 -137.2106 120.5801 34.7997 5.7976 69.4119 168.7866 -89.3135 16.1906 88.5308 -169.2324 -66.9718 -5.0169 -69.7965 -169.5212 88.9445 -14.9329 -88.553 168.9769 66.7584 13.2193 -69.6349 88.919 -172.9983 -91.3271 -19.7477 167.0473 64.7275 -13.7686 67.6904 -91.7588 168.1915 92.4982 21.8641 -166.1152 -63.8165 40.0784 -146.8179 -50.7496 126.7977 120.4147 -35.6374 -140.7984 45.4643 -122.4306 34.9909 137.1118 -44.9062 38.3939 -164.1846 -62.0637 115.9183 -88.924 69.6333 172.9974 -13.237 91.33 -167.0417 19.7546 -64.7189 91.7687 -67.6777 -168.1817 13.8092 -92.5081 166.105 -21.8969 63.8032 -35.7127 36.5895 -136.61 121.2594 35.2907 -122.0396 135.7542 -33.1583 36.4397 -34.7475 137.2401 -120.5459 -36.04 121.346 -136.3413 31.9332 -93.0574 67.7156 -3.8014 166.9769 25.5358 92.9557 -165.5531 -62.5933 92.8865 -67.6905 4.7442 -167.0383 -25.7572 -92.621 166.0141 62.8944 -92.9495 -25.5624 62.5898 165.5543 -67.71 -166.9816 3.766 93.0394 92.5939 25.7349 -62.9076 -166.0317 67.7098 167.0531 -4.6869 -92.8694 53.1757 -16.4689 154.1206 -103.8636 -47.1749 23.3379 -148.2494 109.7102 50.7634 146.827 -40.0638 -126.7905 -16.2076 66.9684 169.2294 -88.5379 -69.4086 89.3258 -168.7778 -5.7945 14.9157 -66.7576 -168.9764 88.5531 69.8007 -88.9405 169.5234 5.039 44.8736 -111.7888 144.9989 -17.6608 -45.5962 110.7505 -146.2585 17.9293 103.9582 -53.0931 16.5867 -154.0342 -109.7126 47.169 -23.3809 148.2498 -31.7946 58.7506 -137.0786 123.835 -68.5715 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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 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 15 No pseudopotential on this center. 77 15 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 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 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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 0.10000e-02 0.10000e-05 F 22 1181 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 95 95 95 1.00e+00 60 T PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 Co4H2O69P2W18(10-,13) 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 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2.12478 2.12769 2.12942 2.13217 2.13451 2.13553 2.14031 2.14032 2.14234 2.14313 2.14521 2.14970 2.14974 2.15128 2.15469 2.15866 2.16103 2.16271 2.16511 2.16744 2.17050 2.17250 2.17553 2.17593 2.17903 2.18095 2.18313 2.19024 2.19048 2.19606 2.19797 2.20148 2.20715 2.20900 2.21295 2.21309 2.21914 2.22104 2.22323 2.22374 2.23088 2.24101 2.24119 2.24363 2.24684 2.24788 2.24908 2.25323 2.25698 2.26255 2.26832 2.27123 2.27518 2.27921 2.28006 2.28386 2.28799 2.29240 2.29361 2.29420 2.30026 2.30428 2.30910 2.31085 2.31552 2.31635 2.31957 2.32907 2.34277 2.34292 2.34576 2.34864 2.35384 2.36099 2.36962 2.37263 2.38263 2.39728 2.40218 2.41402 2.42172 2.42429 2.42914 2.43507 2.44020 2.44321 2.44860 2.45175 2.45213 2.45739 2.45892 2.46392 2.46624 2.46678 2.47107 2.48383 2.50925 2.52683 2.53278 2.55562 2.57419 2.57633 2.60854 2.61636 2.63784 2.64526 2.65020 2.65168 2.66032 2.70996 2.73546 2.73865 2.74651 2.76355 2.91458 2.91549 2.91837 2.91920 2.94202 2.96408 3.02688 3.45605 3.64519 7.81786 9.40012 11.19475 12.35166 13.96434 14.02399 14.48614 14.78077 15.39784 15.42897 17.12986 17.56433 18.22793 19.19259 19.32149 19.95443 20.12842 20.30870 20.56323 20.57180 21.04709 21.33639 13-A. 3.1933 1.9851 -0.0078 3.7600 -2010.6766 -1379.8448 -1420.6008 27.4896 -0.0813 -0.1574 -406.9692 223.8626 183.1066 27.4896 -0.0813 -0.1574 58.4876 3.8623 -0.2128 53.2672 -4.1514 0.0027 19.2084 13.1571 0.0846 -0.2154 -134014.4289 -38093.2875 -38723.5689 38.8143 0.9618 1401.1708 -4.0281 0.3746 0.0545 -28226.4776 -27247.9589 -12973.0601 2.8976 -5.2747 -60.9073 Co4H2O69P2W18(10-,13) 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 4710.758922000001 AuxInfo=1/0/N:1;2;4;3;18,20,22,24,77;17,19,21,23,76;71;7;8;9;10;11;12;13;14;15;16;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;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95/E:;;;;2*(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;1.1,2.1,3.1,4.1,5.4;1.1,2-1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:95CoCoCoCoHHOOO3O3OOOOO1O1O1O1OO1O1O1O1O1OOOOOOOOOOO1O1OOOOO1O1O3O3OOO1O1OOOOO1O1OOO1O1OOO1O1O1O1OOOOOOOO1O1OOP4P4WWWWWWWWWWWWWWWWWW/rB:;;;;;s2;s1;s1s3;s2s4;;;;;;;;;s3;;;;;;;;;;;;;;;;;;;;;;;;s1s4;s2s3;;;;;;;;;;;;;;;s3;s4;;;;;;;s1;s2;s3;s4;s5s6;;;;;s17s19s21s23;s18s20s22s24;s7s13s15s37s74;s8s14s16s38s75;s29s31s51s69s72;s30s32s52s70s73;s25s27s41s43s45;s26s28s42s44s46;s11s45s47s49s65;s12s46s48s50s66;s27s29s63s65s67;s28s30s64s66s68;s10s13s25s39s62;s9s14s26s40s61;s33s49s51s53s55;s34s50s52s54s56;s11s33s35s37s39;s12s34s36s38s40;s31s55s57s59s74;s32s56s58s60s75;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0106113 0.0049469 0.0049374 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= 1323 1331 1343 1351 1351 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 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= 109746 NPrTT= 673792 LenC2= 79511 LenP2D= 261057. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1496 RedAO= T EigKep= 1.47D-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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1323 1331 1351 1351 1351 MxSgAt= 95 MxSgA2= 95. 1 open 1 1 1 -7681.39856100982 -7681.24027225728 0.158288752544 -7681.49553412123 -0.255261863953 -7681.48228353890 0.013250582335 -7681.50808138020 -0.025797841299 -7681.50926313670 -0.001181756503 -7681.50941426220 -0.000151125496 -7681.50948826037 -0.000073998177 -7681.50951140226 -0.000023141889 -7681.50952644490 -0.000015042635 -7681.50954824924 -0.000021804342 -7681.50957458824 -0.000026339003 -7681.50961425494 -0.000039666695 -7681.50964251084 -0.000028255905 -7681.50966249033 -0.000019979489 -7681.50967343757 -0.000010947238 -7681.50968612387 -0.000012686301 -7681.50969489818 -0.000008774310 -7681.50970537715 -0.000010478965 -7681.50971322863 -0.000007851479 -7681.50971919372 -0.000005965092 -7681.50972182072 -0.000002627006 -7681.50972303282 -0.000001212095 -7681.50972358363 -0.000000550812 -7681.50972380397 -0.000000220338 -7681.50972390450 -0.000000100532 -7681.50972399866 -0.000000094165 -7681.50972406066 -0.000000061998 -7681.50972409883 -0.000000038162 -7681.50972413681 -0.000000037980 -7681.50972416427 -0.000000027459 -7681.50972419928 -0.000000035019 -7681.50972424193 -0.000000042644 -7681.50972430277 -0.000000060842 -7681.50972435004 -0.000000047272 -7681.50972441013 -0.000000060092 -7681.50972443208 -0.000000021944 -7681.50972445332 -0.000000021239 -7681.50972447066 -0.000000017346 -7681.50972448303 -0.000000012362 -7681.50972449927 -0.000000016247 -7681.50972451930 -0.000000020031 -7681.50972454477 -0.000000025466 -7681.50972459139 -0.000000046617 -7681.50972466188 -0.000000070497 -7681.50972474845 -0.000000086569 -7681.50972483389 -0.000000085434 -7681.50972494152 -0.000000107633 -7681.50972501304 -0.000000071515 -7681.50972508796 -0.000000074928 -7681.50972515249 -0.000000064530 -7681.50972517288 -0.000000020387 -7681.50972519072 -0.000000017841 -7681.50972520027 -0.000000009553 -7681.50972520575 -0.000000005479 -7681.50972520810 -0.000000002343 -7681.50972521278 -0.000000004686 -7681.50972521375 -0.000000000968 -7681.50972521491 -0.000000001157 -7681.50972521734 -0.000000002437 -7681.50972522700 -0.000000009655 -7681.50972522724 -0.000000000240 -7681.50972522744 -0.000000000204 -7681.50972522753 -0.000000000087 -7681.50972523 65 42.0253 6.560211489428e+03 -9.548526976768e+04 4.270414181315e+04 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 7842389 IEndB= 7842389 NGot= 6710886400 MDV= 6705645168 LenX= 6705645168 LenY= 6703048236 Requested convergence on RMS density matrix=1.00D-08 within 64 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. 42.0253 42.0253 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 Co 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 P P W W W W W W W W W W W W W W W W W W 59 59 59 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 31 31 183 183 183 183 183 183 183 183 183 183 183 183 183 183 183 183 183 183 0.00000 0.00000 0.00000 0.00000 -0.00058 -0.00058 0.07392 0.07335 0.11546 0.11324 0.00009 0.00001 0.00170 0.00212 0.00005 0.00051 0.00137 0.00128 0.15205 0.14441 0.00134 0.00127 -0.00004 0.00015 0.00105 0.00339 0.00170 0.00213 0.00039 0.00025 0.00189 0.00121 0.00012 0.00015 0.00012 0.00010 0.00637 0.00633 0.00329 0.00299 0.00089 0.00115 0.11310 0.11566 0.00327 0.00294 0.00012 0.00010 0.00012 0.00015 0.00440 0.00478 0.00011 0.00012 0.00435 0.00479 0.00030 0.00006 0.05937 0.06480 0.00112 0.00089 0.00005 0.00052 0.00636 0.00633 0.07397 0.07337 0.05964 0.06477 0.04837 0.00031 0.00007 0.00043 0.00026 0.00582 0.00522 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 0.00026 0.00026 0.00036 0.00028 -0.21535 -0.21530 -3.73429 -3.70561 -5.83247 -5.72068 -0.00456 -0.00039 -0.08567 -0.10693 -0.00259 -0.02581 -0.06911 -0.06472 -7.68101 -7.29485 -0.06765 -0.06437 0.00182 -0.00780 -0.05299 -0.17112 -0.08593 -0.10785 -0.01985 -0.01276 -0.09525 -0.06134 -0.00613 -0.00766 -0.00587 -0.00514 -0.32184 -0.31968 -0.16599 -0.15094 -0.04485 -0.05784 -5.71360 -5.84273 -0.16504 -0.14854 -0.00582 -0.00510 -0.00623 -0.00764 -0.22243 -0.24153 -0.00575 -0.00602 -0.21976 -0.24184 -0.01532 -0.00325 -2.99934 -3.27322 -0.05648 -0.04485 -0.00276 -0.02650 -0.32138 -0.31995 -3.73686 -3.70645 -3.01262 -3.27184 -2.44340 -0.01554 -0.00336 -0.02182 -0.01300 0.87864 0.78750 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 0.00013 0.00010 -0.07684 -0.07682 -1.33249 -1.32226 -2.08117 -2.04128 -0.00163 -0.00014 -0.03057 -0.03816 -0.00092 -0.00921 -0.02466 -0.02309 -2.74078 -2.60298 -0.02414 -0.02297 0.00065 -0.00278 -0.01891 -0.06106 -0.03066 -0.03848 -0.00708 -0.00455 -0.03399 -0.02189 -0.00219 -0.00273 -0.00209 -0.00183 -0.11484 -0.11407 -0.05923 -0.05386 -0.01601 -0.02064 -2.03875 -2.08483 -0.05889 -0.05300 -0.00208 -0.00182 -0.00222 -0.00273 -0.07937 -0.08618 -0.00205 -0.00215 -0.07841 -0.08630 -0.00547 -0.00116 -1.07024 -1.16797 -0.02015 -0.01600 -0.00099 -0.00946 -0.11468 -0.11417 -1.33340 -1.32255 -1.07498 -1.16747 -0.87186 -0.00555 -0.00120 -0.00779 -0.00464 0.31352 0.28100 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 0.00012 0.00009 -0.07183 -0.07181 -1.24563 -1.23606 -1.94550 -1.90822 -0.00152 -0.00013 -0.02858 -0.03567 -0.00086 -0.00861 -0.02305 -0.02159 -2.56211 -2.43330 -0.02257 -0.02147 0.00061 -0.00260 -0.01768 -0.05708 -0.02866 -0.03597 -0.00662 -0.00426 -0.03177 -0.02046 -0.00205 -0.00256 -0.00196 -0.00171 -0.10736 -0.10663 -0.05537 -0.05035 -0.01496 -0.01929 -1.90585 -1.94892 -0.05505 -0.04955 -0.00194 -0.00170 -0.00208 -0.00255 -0.07419 -0.08057 -0.00192 -0.00201 -0.07330 -0.08067 -0.00511 -0.00108 -1.00047 -1.09183 -0.01884 -0.01496 -0.00092 -0.00884 -0.10720 -0.10672 -1.24648 -1.23634 -1.00490 -1.09137 -0.81503 -0.00518 -0.00112 -0.00728 -0.00434 0.29308 0.26268 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 -0.902401 -0.898931 0.034551 0.058486 -0.013726 -0.013745 0.010522 0.008177 -0.062359 -0.066719 0.008012 0.007710 0.023970 0.028532 -0.000191 0.006464 0.030023 0.029942 -0.124623 -0.113784 0.029959 0.029972 0.033332 0.032772 0.035414 0.051974 0.024007 0.028700 0.015841 0.014312 0.044802 0.037123 0.009657 0.009628 0.003708 0.003623 0.026277 0.027030 0.014259 0.011197 0.015723 0.015518 -0.066584 -0.061250 0.014250 0.011038 0.003707 0.003633 0.009648 0.009632 0.022285 0.021156 0.004564 0.004718 0.022276 0.021166 0.001734 -0.000742 -0.008140 0.019890 0.015158 0.015704 -0.000139 0.006654 0.026246 0.027073 0.010492 0.008285 -0.007108 0.019856 -0.086662 0.001697 -0.000711 0.016531 0.014366 0.042453 0.040423 0.010792 0.010441 0.016688 0.018006 0.010596 0.009294 0.008517 0.008366 0.010788 0.010454 0.010593 0.009276 0.010025 0.010030 0.008519 0.008361 0.016793 0.017994 0.617668 0.606799 -0.696678 -0.199794 0.032622 0.032362 -0.080413 -0.080317 0.086500 0.099653 -0.003512 -0.003096 -0.012519 -0.013887 -0.010262 -0.012547 -0.013096 -0.012047 0.095005 0.061100 -0.013018 -0.011991 -0.014998 -0.014761 -0.005658 -0.012163 -0.012269 -0.013723 -0.010957 -0.010071 -0.017061 -0.013329 -0.004461 -0.004187 -0.001589 -0.001611 -0.014604 -0.015401 -0.001974 -0.001558 -0.001852 -0.001356 0.099383 0.085036 -0.002019 -0.001544 -0.001584 -0.001617 -0.004423 -0.004167 -0.009799 -0.008688 -0.003274 -0.003333 -0.009838 -0.008691 0.002522 0.003023 -0.020248 -0.037829 -0.001360 -0.002014 -0.010303 -0.012624 -0.014619 -0.015415 -0.080468 -0.080859 -0.022645 -0.038198 0.204682 0.002419 0.002916 -0.011268 -0.010091 -0.016243 -0.016377 -0.012556 -0.012588 -0.009389 -0.010578 0.002215 0.002743 -0.003805 -0.003636 -0.012545 -0.012576 0.002120 0.002646 -0.004693 -0.004703 -0.003823 -0.003652 -0.009307 -0.010532 0.284732 0.292132 0.662127 0.141308 -0.018896 -0.018617 0.069891 0.072140 -0.024141 -0.032934 -0.004501 -0.004614 -0.011451 -0.014645 0.010453 0.006083 -0.016927 -0.017895 0.029618 0.052684 -0.016941 -0.017981 -0.018334 -0.018011 -0.029756 -0.039810 -0.011738 -0.014977 -0.004885 -0.004242 -0.027740 -0.023794 -0.005196 -0.005441 -0.002118 -0.002012 -0.011672 -0.011629 -0.012284 -0.009640 -0.013871 -0.014162 -0.032799 -0.023785 -0.012232 -0.009493 -0.002123 -0.002016 -0.005225 -0.005465 -0.012487 -0.012468 -0.001290 -0.001385 -0.012438 -0.012475 -0.004256 -0.002281 0.028388 0.017939 -0.013798 -0.013690 0.010442 0.005970 -0.011627 -0.011658 0.069976 0.072574 0.029753 0.018343 -0.118020 -0.004115 -0.002205 -0.005262 -0.004274 -0.026209 -0.024047 0.001765 0.002147 -0.007300 -0.007428 -0.012812 -0.012037 -0.004712 -0.004730 0.001757 0.002123 -0.012713 -0.011922 -0.005332 -0.005328 -0.004696 -0.004709 -0.007486 -0.007463 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 0.502041 0.497798 -1.588070 -1.274470 0.029052 0.028934 -0.038943 -0.029061 -0.006432 0.005667 0.006259 0.006598 0.027242 0.031132 -0.002088 0.001945 0.013979 0.014543 -0.016812 -0.036821 0.013987 0.014640 -0.001957 -0.000629 0.032555 0.038830 0.027499 0.031428 -0.001610 -0.001539 -0.005819 -0.007454 0.000869 0.000998 0.002621 0.002927 0.003516 0.003109 0.013576 0.012063 0.014296 0.018131 0.006007 -0.005906 0.013530 0.012041 0.002639 0.002951 0.000890 0.001018 0.003040 0.006253 -0.001096 -0.001008 0.002837 0.006214 -0.000541 -0.002835 -0.106638 -0.094579 0.017843 0.014209 -0.002030 0.002099 0.003611 0.003118 -0.037410 -0.027927 -0.105870 -0.093793 0.077878 -0.000484 -0.002773 -0.001550 -0.001615 0.008734 0.009766 0.001997 0.002921 -0.011466 -0.010249 0.020990 0.022123 0.004398 0.004672 0.002181 0.003078 0.020858 0.021978 -0.001143 -0.000720 0.004368 0.004644 -0.011585 -0.010336 0.080180 -0.091189 -0.028976 0.004430 0.015378 -0.015603 -0.151250 -0.148154 -0.078497 -0.076239 -0.000025 -0.000025 -0.026144 -0.029038 -0.004933 -0.004943 -0.014443 -0.013715 -0.000567 0.000080 0.014282 0.013589 0.000051 -0.000012 -0.000146 -0.000169 0.025880 0.028957 0.016129 0.014214 0.000222 0.000013 -0.003114 -0.003067 -0.003119 -0.003091 -0.006263 -0.006058 -0.001633 -0.004146 0.009611 0.007296 0.076213 0.078468 0.001597 0.004013 0.003094 0.003066 0.003109 0.003052 0.005038 0.006229 0.000005 0.000002 -0.004967 -0.006277 -0.004243 -0.006040 -0.108339 -0.123306 -0.007195 -0.009723 0.004971 0.004926 0.006209 0.006004 0.151614 0.148246 0.108409 0.123906 -0.000304 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-7681.52391173 61 42.0217 6.562346067834e+03 -9.545245773053e+04 4.268725994014e+04 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 7842389 IEndB= 7842389 NGot= 6710886400 MDV= 6705645168 LenX= 6705645168 LenY= 6703048236 Requested convergence on RMS density matrix=1.00D-08 within 64 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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2.29833 2.30093 2.30303 2.30401 2.30756 2.30960 2.31444 2.32442 2.33919 2.34406 2.34503 2.34833 2.35527 2.35842 2.36333 2.38426 2.39237 2.39635 2.40127 2.40841 2.41973 2.42478 2.43682 2.44200 2.44856 2.45014 2.45478 2.45771 2.46152 2.46570 2.47052 2.47342 2.47604 2.47791 2.48481 2.48695 2.51027 2.53045 2.54668 2.55494 2.56516 2.57022 2.58727 2.58732 2.62990 2.65888 2.66422 2.66570 2.67035 2.70668 2.71712 2.73237 2.76147 2.77254 2.94527 2.95010 2.95293 2.95472 2.97165 2.98946 3.04670 3.47255 3.64687 7.38389 9.01271 11.31679 12.47521 13.54286 14.21828 14.47374 14.81415 15.27627 15.59676 17.28598 17.52663 18.52225 19.42824 19.59480 20.16655 20.30994 20.50801 20.61664 20.70827 21.27682 21.53974 13-A. 1.25184435e+00 9.07560376e-01 -9.71801315e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1819 2.3068 -0.0025 3.9301 -2022.1275 -1370.2039 -1415.5154 23.8193 -0.0256 -0.0252 -419.5119 232.4117 187.1002 23.8193 -0.0256 -0.0252 58.3279 24.7772 -0.0254 54.8989 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