Gaussian 16 GINC-C6-90 WTGUO Title Card Required ES64L-G16RevA.03 6-Jul-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 RB3LYP GenECP FOpt # opt b3lyp/genecp em=gd3 1757.6754000000014 0 1 AuxInfo=1/0/N:68,72,76,11,13,15,16,17,18,3,9,10,4,67,134,131,133,132,5,12,14,7,8;107,111,115,27,29,31,32,33,34,19,25,26,20,106,130,127,129,128,21,28,30,23,24;94,98,102,43,45,47,48,49,50,37,41,42,36,93,123,126,124,125,39,44,46,35,38;81,85,89,59,61,63,64,65,66,53,57,58,52,80,119,122,120,121,55,60,62,51,54;1;2/E:4*(1,2,3)(4,5)(6,7)(8,9)(11,12)(15,16)(17,18)(20,21)(22,23);;/CRV:4*4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,20.1,21.1,22-1,23-1;;/rA:134RhRhCC3NHOOC3C3C3O1C3O1C3C3C3C3CC3NHOOC3C3C3O1C3O1C3C3C3C3OC3CONHC3C3C3O1C3O1C3C3C3C3OC3CONHC3C3C3O1C3O1C3C3C3C3CCHHHCHHHCHHHCCHHHCHHHCHHHCCHHHCHHHCHHHCCHHHCHHHCHHHClClClClClClClClClClClClClClClCl/rB:s1;;s3;s3;s3;s1s4;s2s4;s5;s5;s9;s9;s10s11;s10;s11;s13;s15;s16s17;;s19;s19;s19;s1s20;s2s20;s21;s21;s25;s25;s26s27;s26;s27;s29;s31;s32s33;s2;s35;s36;s1s36;s37;s37;s39;s39;s41;s41;s42s43;s42;s43;s45;s47;s48s49;s2;s51;s52;s1s52;s53;s53;s55;s55;s57;s57;s58s59;s58;s59;s61;s63;s64s65;s3;s67;s68;s68;s68;s67;s72;s72;s72;s67;s76;s76;s76;s53;s80;s81;s81;s81;s80;s85;s85;s85;s80;s89;s89;s89;s37;s93;s94;s94;s94;s93;s98;s98;s98;s93;s102;s102;s102;s19;s106;s107;s107;s107;s106;s111;s111;s111;s106;s115;s115;s115;s63;s65;s66;s64;s47;s49;s50;s48;s32;s34;s33;s31;s16;s18;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=aabb_B3LYP_631g.log nprocshared=32 mem=60GB # opt b3lyp/genecp em=gd3 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 9 9 10 10 11 11 13 15 15 16 16 17 17 18 19 19 19 19 20 20 21 21 25 25 26 26 27 27 29 31 31 32 32 33 33 34 35 36 36 37 37 37 39 39 41 41 42 42 43 43 45 47 47 48 48 49 49 50 51 52 52 53 53 53 55 55 57 57 58 58 59 59 61 63 63 64 64 65 65 66 67 67 67 68 68 68 72 72 72 76 76 76 80 80 80 81 81 81 85 85 85 89 89 89 93 93 93 94 94 94 98 98 98 102 102 102 106 106 106 107 107 107 111 111 111 115 115 115 2 7 23 38 54 8 24 35 51 4 5 6 67 7 8 9 10 11 12 13 14 13 15 16 17 134 18 131 18 133 132 20 21 22 106 23 24 25 26 27 28 29 30 29 31 32 33 130 34 127 34 129 128 36 37 38 39 40 93 41 42 43 44 45 46 45 47 48 49 123 50 126 50 124 125 52 53 54 55 56 80 57 58 59 60 61 62 61 63 64 65 119 66 122 66 120 121 68 72 76 69 70 71 73 74 75 77 78 79 81 85 89 82 83 84 86 87 88 90 91 92 94 98 102 95 96 97 99 100 101 103 104 105 107 111 115 108 109 110 112 113 114 116 117 118 2.3966 2.0325 2.0504 2.0465 2.0524 2.0526 2.0467 2.0506 2.0328 1.5296 1.4694 1.0992 1.5587 1.2942 1.2942 1.4084 1.4022 1.5051 1.2249 1.4976 1.2285 1.3976 1.3766 1.3763 1.4002 1.7971 1.3995 1.7999 1.3952 1.8001 1.7997 1.5292 1.4644 1.0995 1.5657 1.2945 1.2913 1.4037 1.4105 1.5032 1.2287 1.4956 1.2264 1.3986 1.3773 1.3763 1.4003 1.7913 1.4001 1.7988 1.3948 1.7994 1.7991 1.2945 1.5293 1.2913 1.4643 1.0995 1.5657 1.4036 1.4105 1.5032 1.2288 1.4956 1.2264 1.3986 1.3773 1.3763 1.4003 1.7912 1.4001 1.7988 1.3948 1.7994 1.7991 1.2943 1.5296 1.2941 1.4694 1.0992 1.5586 1.4084 1.402 1.5052 1.2249 1.4975 1.2286 1.3976 1.3766 1.3763 1.4003 1.7971 1.3995 1.7999 1.3952 1.8001 1.7997 1.5487 1.5489 1.5402 1.0948 1.0947 1.0951 1.0954 1.0897 1.0971 1.0957 1.092 1.0887 1.5489 1.5403 1.5487 1.0954 1.0897 1.0971 1.0957 1.092 1.0886 1.0947 1.0951 1.0948 1.5495 1.5452 1.5477 1.0952 1.0903 1.0972 1.0956 1.0911 1.0912 1.0965 1.0945 1.0947 1.5495 1.5477 1.5452 1.0952 1.0903 1.0972 1.0965 1.0945 1.0947 1.0956 1.091 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 2 7 7 23 38 1 1 1 1 8 8 24 35 4 4 4 5 5 6 3 3 7 3 3 9 1 2 5 5 11 5 5 13 9 9 13 10 10 11 11 11 17 13 13 18 15 15 18 16 16 17 20 20 20 21 21 22 19 19 23 19 19 25 1 2 21 21 27 21 21 29 25 25 29 26 26 27 27 27 33 29 29 34 31 31 34 32 32 33 2 35 35 37 36 36 36 39 39 40 1 37 37 41 39 39 43 39 39 45 41 41 45 42 42 43 43 43 49 45 45 50 47 47 50 48 48 49 2 51 51 53 52 52 52 55 55 56 1 53 53 57 55 55 59 55 55 61 57 57 61 58 58 59 59 59 65 61 61 66 63 63 66 64 64 65 3 3 3 68 68 72 67 67 67 69 69 70 67 67 67 73 73 74 67 67 67 77 77 78 53 53 53 81 81 85 80 80 80 82 82 83 80 80 80 86 86 87 80 80 80 90 90 91 37 37 37 94 94 98 93 93 93 95 95 96 93 93 93 99 99 100 93 93 93 103 103 104 19 19 19 107 107 111 106 106 106 108 108 109 106 106 106 112 112 113 106 106 106 116 116 117 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 7 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 23 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 32 32 32 33 33 33 34 34 34 35 36 36 36 37 37 37 37 37 37 38 39 39 39 41 41 41 42 42 42 43 43 43 45 45 45 47 47 47 48 48 48 49 49 49 50 50 50 51 52 52 52 53 53 53 53 53 53 54 55 55 55 57 57 57 58 58 58 59 59 59 61 61 61 63 63 63 64 64 64 65 65 65 66 66 66 67 67 67 67 67 67 68 68 68 68 68 68 72 72 72 72 72 72 76 76 76 76 76 76 80 80 80 80 80 80 81 81 81 81 81 81 85 85 85 85 85 85 89 89 89 89 89 89 93 93 93 93 93 93 94 94 94 94 94 94 98 98 98 98 98 98 102 102 102 102 102 102 106 106 106 106 106 106 107 107 107 107 107 107 111 111 111 111 111 111 115 115 115 115 115 115 7 23 38 54 23 54 38 54 8 24 35 51 24 51 35 51 5 6 67 6 67 67 7 8 8 9 10 10 4 4 11 12 12 13 14 14 13 15 15 11 16 16 17 134 134 18 131 131 18 133 133 17 132 132 21 22 106 22 106 106 23 24 24 25 26 26 20 20 27 28 28 29 30 30 29 31 31 27 32 32 33 130 130 34 127 127 34 129 129 33 128 128 36 37 38 38 39 40 93 40 93 93 36 41 42 42 43 44 44 45 46 46 45 47 47 43 48 48 49 123 123 50 126 126 50 124 124 49 125 125 52 53 54 54 55 56 80 56 80 80 52 57 58 58 59 60 60 61 62 62 61 63 63 59 64 64 65 119 119 66 122 122 66 120 120 65 121 121 68 72 76 72 76 76 69 70 71 70 71 71 73 74 75 74 75 75 77 78 79 78 79 79 81 85 89 85 89 89 82 83 84 83 84 84 86 87 88 87 88 88 90 91 92 91 92 92 94 98 102 98 102 102 95 96 97 96 97 97 99 100 101 100 101 101 103 104 105 104 105 105 107 111 115 111 115 115 108 109 110 109 110 110 112 113 114 113 114 114 116 117 118 117 118 118 89.2588 88.467 88.5781 87.6887 87.8049 92.9574 91.9994 87.0932 87.6954 88.5665 88.4558 89.2657 87.0504 92.9551 92.0154 87.8335 108.135 104.6413 116.573 104.0992 113.6715 108.6167 116.4084 119.1617 124.2845 125.4462 121.1278 113.2985 118.9737 119.6529 104.6086 125.8006 129.5905 105.1982 125.304 129.4966 108.5098 130.8506 120.6397 108.3798 130.5487 121.0715 118.8425 120.099 121.0585 118.7559 120.14 121.1036 120.4337 119.5891 119.9772 120.2538 119.6479 120.0983 107.7272 107.2614 115.9141 103.8959 114.299 106.8415 117.0247 118.2415 124.7228 125.4861 120.7537 113.3966 118.691 118.7757 104.6074 125.7519 129.6407 104.8803 124.671 130.4487 108.6141 130.6412 120.7445 108.4604 130.5085 121.0307 118.6709 119.8135 121.4999 118.7294 120.0728 121.1978 120.5646 119.3391 120.0961 120.2508 119.6371 120.1117 118.7012 117.024 124.7265 118.2378 107.7253 107.2554 115.9309 103.9054 114.2734 106.8492 118.7861 125.4552 120.7928 113.4045 104.6097 125.7218 129.6685 104.8711 124.6709 130.4579 108.6127 130.6311 120.7561 108.461 130.5159 121.0227 118.6629 119.778 121.544 118.73 120.0708 121.1992 120.5672 119.331 120.1017 120.2521 119.6367 120.1108 118.9491 116.4147 124.2853 119.1543 108.1499 104.6255 116.5726 104.1092 113.6596 108.6206 119.6728 125.4401 121.1449 113.2929 104.6095 125.7871 129.6032 105.2097 125.3008 129.4883 108.5038 130.8625 120.6337 108.3783 130.5428 121.0789 118.8434 120.1018 121.0548 118.7511 120.1426 121.1057 120.4361 119.5877 119.9762 120.2536 119.6478 120.0986 108.1503 108.4799 112.0224 108.1926 109.4942 110.3981 108.9679 111.1333 110.6576 109.2448 108.1666 108.6113 109.1259 110.4799 110.5208 109.1148 108.4463 109.1129 108.854 111.6506 111.3265 108.8783 108.9554 107.1097 108.4731 112.0249 108.1472 110.4147 108.1882 109.4887 109.1266 110.4845 110.5156 109.1176 108.4468 109.1095 108.856 111.6344 111.3398 108.8644 108.9624 107.1175 111.1347 110.6591 108.9689 108.6095 109.2445 108.1648 108.1491 112.9269 107.3937 109.9417 108.5001 109.8016 109.1423 110.4112 110.4948 109.1662 108.259 109.3252 108.8693 111.257 110.6617 108.8055 108.7285 108.4655 110.8179 110.9013 109.2006 108.6028 108.8853 108.3751 108.1468 107.3957 112.9235 108.5024 109.9347 109.8101 109.1417 110.4099 110.4948 109.1684 108.2609 109.3231 110.8143 110.9055 109.1999 108.6056 108.8797 108.378 108.8742 111.2478 110.6648 108.81 108.7204 108.4703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A265 A266 A267 A268 A269 A270 A271 A272 7 23 8 24 7 23 8 24 1 1 2 2 1 1 2 2 38 54 35 51 38 54 35 51 2 2 1 1 2 2 1 1 -1 -1 -1 -1 -2 -2 -2 -2 177.837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.1558 176.1512 177.8322 180.1374 180.8138 179.1603 179.9078 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 7 7 7 7 23 23 23 23 38 38 38 38 54 54 54 54 2 23 54 4 2 7 38 4 20 2 23 54 2 7 38 1 24 51 1 8 35 20 1 24 51 1 8 35 5 5 6 6 67 67 4 4 6 6 67 67 4 4 4 5 5 5 6 6 6 3 8 3 7 3 3 10 10 3 3 9 9 5 5 12 12 5 5 14 14 9 9 15 15 9 9 13 13 10 10 11 11 11 11 134 134 13 13 131 131 15 15 133 133 21 21 22 22 106 106 20 20 22 22 106 106 20 20 20 21 21 21 22 22 22 19 24 19 23 19 19 26 26 19 19 25 25 21 21 28 28 21 21 30 30 25 25 31 31 25 25 29 29 26 26 27 27 27 27 130 130 29 29 127 127 31 31 129 129 2 2 35 35 35 38 38 38 35 37 36 36 40 40 93 93 36 36 36 39 39 39 40 40 40 37 37 42 42 37 37 41 41 39 39 44 44 39 39 46 46 41 41 47 47 41 41 45 45 42 42 43 43 43 43 123 123 45 45 126 126 47 47 124 124 2 2 51 51 51 54 54 54 51 53 52 52 56 56 80 80 52 52 52 55 55 55 56 56 56 53 53 58 58 53 53 57 57 55 55 60 60 55 55 62 62 57 57 63 63 57 57 61 61 58 58 59 59 59 59 119 119 61 61 122 122 63 63 120 120 3 3 3 72 72 72 76 76 76 3 3 3 68 68 68 76 76 76 3 3 3 68 68 68 72 72 72 53 53 53 85 85 85 89 89 89 53 53 53 81 81 81 89 89 89 53 53 53 81 81 81 85 85 85 37 37 37 98 98 98 102 102 102 37 37 37 94 94 94 102 102 102 37 37 37 94 94 94 98 98 98 19 19 19 111 111 111 115 115 115 19 19 19 107 107 107 115 115 115 19 19 19 107 107 107 111 111 111 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 1 1 8 23 1 1 1 1 1 1 2 2 2 2 2 2 24 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 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 35 35 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 39 39 39 39 39 39 39 39 41 41 41 41 42 42 42 42 43 43 43 43 43 43 43 43 45 45 45 45 47 47 47 47 48 48 48 48 49 49 49 49 51 51 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 55 55 55 55 55 55 55 55 57 57 57 57 58 58 58 58 59 59 59 59 59 59 59 59 61 61 61 61 63 63 63 63 64 64 64 64 65 65 65 65 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 38 23 23 23 35 54 38 38 38 54 54 54 8 8 8 24 24 24 51 35 35 35 51 51 51 4 4 4 4 4 4 5 5 5 5 5 5 67 67 67 67 67 67 67 67 67 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 106 106 106 106 106 106 106 106 106 23 23 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 34 36 36 37 37 37 37 37 37 38 38 39 39 39 39 39 39 93 93 93 93 93 93 93 93 93 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 45 45 45 45 45 47 47 47 47 48 48 48 48 49 49 49 49 50 50 50 50 50 50 50 50 52 52 53 53 53 53 53 53 54 54 55 55 55 55 55 55 80 80 80 80 80 80 80 80 80 57 57 57 57 58 58 58 58 59 59 59 59 61 61 61 61 61 61 61 61 63 63 63 63 64 64 64 64 65 65 65 65 66 66 66 66 66 66 66 66 68 68 68 68 68 68 68 68 68 72 72 72 72 72 72 72 72 72 76 76 76 76 76 76 76 76 76 81 81 81 81 81 81 81 81 81 85 85 85 85 85 85 85 85 85 89 89 89 89 89 89 89 89 89 94 94 94 94 94 94 94 94 94 98 98 98 98 98 98 98 98 98 102 102 102 102 102 102 102 102 102 107 107 107 107 107 107 107 107 107 111 111 111 111 111 111 111 111 111 115 115 115 115 115 115 115 115 115 8 24 35 51 8 24 35 51 8 24 35 51 8 24 35 51 4 4 4 36 20 20 20 36 52 36 36 36 52 52 52 4 4 4 20 20 20 52 36 36 36 52 52 52 7 8 7 8 7 8 9 10 9 10 9 10 68 72 76 68 72 76 68 72 76 1 1 2 2 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 10 16 10 16 17 134 17 134 18 131 18 131 18 133 18 133 17 132 17 132 16 132 16 132 23 24 23 24 23 24 25 26 25 26 25 26 107 111 115 107 111 115 107 111 115 1 1 2 2 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 26 32 26 32 33 130 33 130 34 127 34 127 34 129 34 129 33 128 33 128 32 128 32 128 37 38 39 40 93 39 40 93 1 1 41 42 41 42 41 42 94 98 102 94 98 102 94 98 102 43 44 43 44 45 46 45 46 45 47 45 47 43 48 43 48 42 48 42 48 49 123 49 123 50 126 50 126 50 124 50 124 49 125 49 125 48 125 48 125 53 54 55 56 80 55 56 80 1 1 57 58 57 58 57 58 81 85 89 81 85 89 81 85 89 59 60 59 60 61 62 61 62 61 63 61 63 59 64 59 64 58 64 58 64 65 119 65 119 66 122 66 122 66 120 66 120 65 121 65 121 64 121 64 121 69 70 71 69 70 71 69 70 71 73 74 75 73 74 75 73 74 75 77 78 79 77 78 79 77 78 79 82 83 84 82 83 84 82 83 84 86 87 88 86 87 88 86 87 88 90 91 92 90 91 92 90 91 92 95 96 97 95 96 97 95 96 97 99 100 101 99 100 101 99 100 101 103 104 105 103 104 105 103 104 105 108 109 110 108 109 110 108 109 110 112 113 114 112 113 114 112 113 114 116 117 118 116 117 118 116 117 118 -1.4709 -88.5758 179.3688 91.5164 86.3528 -0.752 -92.8075 179.3402 178.3917 91.2868 -0.7686 -88.621 -94.4609 178.4342 86.3788 -1.4735 3.4292 -85.065 91.0763 8.9735 -3.9209 85.3959 -92.4441 -3.7496 -3.8756 5.6344 94.0504 -82.1229 -0.0201 -89.1579 88.6725 0.0094 88.6916 -89.1357 5.6941 -82.0715 94.098 9.0661 -3.8224 -92.3331 85.501 3.4636 91.1179 -85.0187 31.7397 -152.4536 -78.7785 97.0282 161.2485 -22.9447 44.0928 -131.5209 154.9786 -20.6351 -87.0199 97.3664 -172.3112 70.5606 -51.5525 -45.4946 -162.6228 75.2641 69.8675 -47.2607 -169.3738 171.0481 -4.5197 -172.6776 2.7763 -175.7079 4.4384 0.2045 -179.6492 175.538 -4.8315 -0.5722 179.0583 0.2814 -179.7346 -179.8726 0.1114 0.7325 -179.283 -178.8767 1.1078 -0.6257 179.388 179.3883 -0.598 -179.451 0.5188 0.5313 -179.4988 -179.7761 0.4959 0.2068 -179.5212 -0.0951 179.8615 179.9354 -0.1081 0.2297 -179.81 179.955 -0.0846 -0.2876 179.7522 179.7561 -0.2041 23.6964 -157.4536 -87.6097 91.2403 153.1627 -27.9873 50.8134 -121.7939 164.3916 -8.2157 -79.5574 107.8353 73.7105 -169.3759 -48.1713 -160.0756 -43.162 78.0426 -45.7462 71.1674 -167.628 -171.2837 9.949 170.3889 -10.8576 -175.1932 4.8659 -2.1131 177.946 175.0313 -5.028 1.5862 -178.4731 1.8116 -178.0566 -178.2507 1.8811 -0.3307 179.4365 179.7334 -0.4994 -0.916 179.2906 178.9676 -0.8258 -179.0635 2.3561 1.0818 -177.4986 -179.7588 0.2766 -0.0165 -179.9811 -0.5269 179.609 178.0286 -1.8356 0.5677 -179.6615 -179.4681 0.3027 -0.2991 179.9311 179.5641 -0.2057 -171.4997 9.7668 24.0055 -87.3078 153.4485 -157.1761 91.5106 -27.7331 -10.6952 170.5855 50.7483 -122.0251 164.3232 -8.4501 -79.6232 107.6035 73.6559 -48.2385 -169.433 -160.1415 77.9641 -43.2304 -45.8092 -167.7036 71.1018 -175.3436 4.7023 -2.1059 177.94 175.1636 -4.891 1.5744 -178.4802 1.8121 -178.0381 -178.2363 1.9135 -0.3189 179.426 179.7401 -0.515 -0.9236 179.3027 178.9441 -0.8297 -179.0872 2.3069 1.0781 -177.5279 -179.7255 0.3039 -0.0078 -179.9784 -0.5205 179.6129 178.0597 -1.8069 0.5614 -179.6684 -179.4683 0.3019 -0.3003 179.9306 179.5653 -0.2039 170.9731 -4.5893 31.9111 -78.6172 161.4166 -152.287 97.1847 -22.7814 2.8447 -172.6041 44.1612 -131.5448 155.0394 -20.6666 -86.9542 97.3397 70.5069 -51.6242 -172.3755 -162.6667 75.2022 -45.5491 -47.2966 -169.4277 69.821 -175.832 4.3066 0.1673 -179.6941 175.6187 -4.7371 -0.5732 179.071 0.3448 -179.6668 -179.8012 0.1872 0.775 -179.2815 -178.8487 1.0947 -0.6912 179.359 179.319 -0.6308 -179.4332 0.5563 0.554 -179.4564 -179.712 0.5622 0.2253 -179.5005 -0.0946 179.8628 179.916 -0.1266 0.2344 -179.8115 179.9575 -0.0884 -0.3019 179.7442 179.7408 -0.213 -171.9327 -51.5008 69.2564 -54.6194 65.8125 -173.4303 65.7471 -173.821 -53.0638 177.0608 -62.9725 57.8913 59.9597 179.9264 -59.2098 -59.8406 60.1262 -179.01 -178.8784 -58.6528 61.0023 -58.9015 61.324 -179.0208 60.1106 -179.6639 -60.0087 177.0533 -62.9732 57.8859 -59.8387 60.1348 -179.0061 59.962 179.9355 -59.2054 -178.9839 -58.7845 60.8786 60.0004 -179.8002 -60.137 -59.0131 61.1864 -179.1505 -51.518 69.2389 -171.951 65.7832 -173.4599 -54.6498 -173.836 -53.0791 65.7311 177.7916 -62.2103 58.8574 -58.4955 61.5026 -177.4297 61.5977 -178.4042 -57.3365 177.7242 -62.3755 58.2829 56.8442 176.7445 -62.597 -62.4565 57.4438 178.1022 -51.3943 69.3047 -171.3342 65.2865 -174.0144 -54.6534 -174.533 -53.834 65.527 177.7972 -62.2032 58.8611 61.6009 -178.3995 -57.3352 -58.5 61.4997 -177.4361 -51.4318 69.2712 -171.3621 65.2487 -174.0484 -54.6817 -174.5729 -53.87 65.4967 177.6502 -62.4464 58.2141 56.7803 176.6837 -62.6558 -62.5241 57.3792 178.0397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 30 out of a maximum of 804 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00217 0.00228 0.00229 0.00230 0.00230 0.00230 0.00231 0.00233 0.00235 0.00236 0.00246 0.00247 0.00261 0.00464 0.00547 0.00717 0.00787 0.00989 0.01000 0.01015 0.01049 0.01075 0.01092 0.01131 0.01145 0.01155 0.01179 0.01197 0.01226 0.01235 0.01341 0.01358 0.01371 0.01408 0.01426 0.01442 0.01499 0.01531 0.01616 0.01638 0.01654 0.01686 0.01715 0.01735 0.01752 0.01756 0.01780 0.01839 0.01857 0.01868 0.01924 0.01977 0.02071 0.02108 0.02109 0.02113 0.02124 0.02128 0.02128 0.02129 0.02132 0.02139 0.02140 0.02141 0.02142 0.02220 0.02224 0.02235 0.02244 0.02247 0.02252 0.02253 0.02269 0.02279 0.02283 0.02287 0.02369 0.02467 0.02543 0.02679 0.02925 0.03119 0.03387 0.03545 0.03754 0.04079 0.04211 0.04233 0.04427 0.04518 0.04592 0.04710 0.04755 0.04906 0.05000 0.05062 0.05128 0.05197 0.05267 0.05273 0.05285 0.05295 0.05298 0.05309 0.05315 0.05319 0.05321 0.05327 0.05336 0.05353 0.05391 0.05438 0.05503 0.05548 0.05551 0.05558 0.05561 0.05570 0.05584 0.05586 0.05604 0.05614 0.05628 0.05655 0.05663 0.05748 0.05806 0.06017 0.06455 0.06732 0.07207 0.07318 0.07406 0.07591 0.07818 0.07877 0.08593 0.09985 0.13298 0.13461 0.14176 0.14370 0.14509 0.14630 0.14729 0.15194 0.15293 0.15370 0.15704 0.15733 0.15793 0.15830 0.15879 0.15972 0.15982 0.15993 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16005 0.16006 0.16020 0.16028 0.16035 0.16044 0.16059 0.16090 0.16099 0.16188 0.16240 0.16333 0.16363 0.16532 0.16944 0.17768 0.18169 0.18480 0.18867 0.19420 0.20013 0.20474 0.21511 0.21810 0.22471 0.22678 0.23082 0.23231 0.23844 0.24067 0.24450 0.24571 0.24765 0.24868 0.24879 0.24926 0.24945 0.24952 0.24964 0.24973 0.24981 0.24982 0.24988 0.24991 0.24994 0.24994 0.24997 0.24998 0.24999 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25012 0.25033 0.25062 0.25124 0.25226 0.25306 0.25388 0.25619 0.25701 0.25920 0.26101 0.26108 0.26121 0.26127 0.26141 0.26143 0.26154 0.26165 0.26176 0.26186 0.26202 0.26211 0.26329 0.26362 0.26493 0.26593 0.26720 0.26785 0.26988 0.27154 0.27624 0.27712 0.27734 0.27789 0.27814 0.27829 0.27904 0.28107 0.28127 0.28256 0.28412 0.28637 0.28692 0.29153 0.29604 0.29919 0.30669 0.30720 0.30829 0.30969 0.31123 0.31741 0.32162 0.32176 0.32324 0.32474 0.33436 0.33636 0.33692 0.33741 0.33803 0.33824 0.33993 0.33998 0.34008 0.34023 0.34075 0.34077 0.34164 0.34175 0.34181 0.34182 0.34199 0.34206 0.34218 0.34220 0.34228 0.34242 0.34250 0.34262 0.34272 0.34275 0.34303 0.34306 0.34312 0.34355 0.34443 0.34652 0.34715 0.34761 0.34835 0.34873 0.35001 0.35172 0.35208 0.35327 0.35393 0.35909 0.36116 0.36516 0.36808 0.37994 0.38949 0.39071 0.39159 0.39313 0.42475 0.42858 0.42920 0.42979 0.42989 0.43096 0.43187 0.43453 0.43616 0.43956 0.43983 0.44257 0.45398 0.45498 0.45580 0.45614 0.45948 0.46097 0.46107 0.46113 0.48427 0.48435 0.48461 0.48483 0.48994 0.49286 0.49322 0.49361 0.57541 0.60462 0.61998 0.62406 0.63620 0.64945 0.67688 0.67817 0.68863 0.71560 0.91042 0.91572 0.91644 0.91786 0.92588 0.92930 0.93293 0.93421 1.10357 2.49201 -9.44652210e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 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 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 4.52158 3.87633 3.90170 3.89163 3.88738 3.88737 3.89159 3.90166 3.87633 2.90640 2.76592 2.07462 2.95715 2.40154 2.39897 2.64928 2.64291 2.83610 2.28650 2.83186 2.29209 2.63832 2.62196 2.62225 2.67280 3.27210 2.67225 3.27507 2.66741 3.27707 3.27710 2.90493 2.75960 2.07432 2.96066 2.40202 2.39516 2.64505 2.65137 2.83435 2.29260 2.82726 2.29082 2.64027 2.62328 2.62212 2.67379 3.26337 2.67313 3.27308 2.66677 3.27621 3.27609 2.40202 2.90491 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2.27321 2.12164 1.88545 2.27514 2.12258 2.05681 2.10974 2.11663 2.05688 2.11204 2.11426 2.10467 2.08600 2.09252 2.10376 2.08653 2.09289 1.88758 1.83507 2.05442 1.80955 1.99414 1.85962 2.02458 2.05759 2.20008 2.18481 2.11954 1.96392 2.06557 2.07200 1.83995 2.18864 2.25457 1.84358 2.18038 2.25923 1.88942 2.27251 2.12126 1.88593 2.27354 2.12370 2.05506 2.10628 2.12179 2.05616 2.11060 2.11643 2.10680 2.08274 2.09364 2.10334 2.08635 2.09350 2.06558 2.02458 2.20008 2.05758 1.88761 1.83506 2.05439 1.80956 1.99413 1.85962 2.07201 2.18480 2.11954 1.96393 1.83995 2.18863 2.25457 1.84357 2.18037 2.25923 1.88942 2.27251 2.12126 1.88593 2.27354 2.12370 2.05506 2.10629 2.12179 2.05616 2.11059 2.11643 2.10680 2.08273 2.09365 2.10334 2.08635 2.09350 2.06995 2.02504 2.19402 2.06109 1.89692 1.80781 2.05290 1.81536 1.98861 1.87779 2.08051 2.18543 2.13005 1.96347 1.84117 2.19135 2.25066 1.84633 2.18814 2.24864 1.88833 2.27321 2.12164 1.88546 2.27514 2.12258 2.05681 2.10974 2.11663 2.05688 2.11204 2.11426 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0.09575 -2.95849 0.78417 -2.25109 2.70174 -0.33352 -1.54213 1.70580 1.18798 -0.95194 -3.05587 -2.84551 1.29775 -0.80618 -0.84276 -2.98268 1.19658 -3.04866 0.09317 -0.00459 3.13723 3.05094 -0.10258 0.00333 3.13300 0.00406 -3.13550 -3.13777 0.00585 -0.00057 3.13692 -3.12967 0.00781 -0.00214 -3.14006 3.13763 -0.00028 -3.13914 0.00025 0.00471 -3.13909 3.14126 0.00067 -0.00492 3.13767 -0.00389 3.13763 3.13992 -0.00175 0.00564 -3.13641 -3.13696 0.00417 -0.00128 3.14078 3.14038 -0.00075 -3.04413 -0.94817 1.16759 -0.99177 1.10419 -3.06323 1.10054 -3.08668 -0.97093 3.04139 -1.14815 0.96857 0.99701 3.09064 -1.07582 -1.08143 1.01221 3.12893 -3.13883 -1.05325 1.04622 -1.04440 1.04117 3.14064 1.01917 3.10475 -1.07897 3.04131 -1.14825 0.96848 -1.08151 1.01213 3.12885 0.99693 3.09056 -1.07590 -3.13877 -1.05321 1.04627 1.01921 3.10478 -1.07894 -1.04436 1.04120 3.14067 -0.94813 1.16762 -3.04410 1.10423 -3.06320 -0.99174 -3.08664 -0.97089 1.10058 3.06468 -1.12454 0.99359 -1.04973 1.04424 -3.12082 1.03169 3.12566 -1.03941 3.11694 -1.08139 1.03101 0.99376 3.07863 -1.09216 -1.07470 1.01016 3.12256 -0.92707 1.18610 -3.01773 1.11832 -3.05170 -0.97235 -3.07705 -0.96388 1.11547 3.06463 -1.12459 0.99354 1.03165 3.12562 -1.03944 -1.04974 1.04422 -3.12083 -0.92706 1.18612 -3.01772 1.11832 -3.05169 -0.97234 -3.07706 -0.96389 1.11546 3.11695 -1.08138 1.03103 0.99375 3.07861 -1.09217 -1.07469 1.01017 3.12257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.001622 0.000372 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.718639e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 9 9 10 10 11 11 13 15 15 16 16 17 17 18 19 19 19 19 20 20 21 21 25 25 26 26 27 27 29 31 31 32 32 33 33 34 35 36 36 37 37 37 39 39 41 41 42 42 43 43 45 47 47 48 48 49 49 50 51 52 52 53 53 53 55 55 57 57 58 58 59 59 61 63 63 64 64 65 65 66 67 67 67 68 68 68 72 72 72 76 76 76 80 80 80 81 81 81 85 85 85 89 89 89 93 93 93 94 94 94 98 98 98 102 102 102 106 106 106 107 107 107 111 111 111 115 115 115 2 7 23 38 54 8 24 35 51 4 5 6 67 7 8 9 10 11 12 13 14 13 15 16 17 134 18 131 18 133 132 20 21 22 106 23 24 25 26 27 28 29 30 29 31 32 33 130 34 127 34 129 128 36 37 38 39 40 93 41 42 43 44 45 46 45 47 48 49 123 50 126 50 124 125 52 53 54 55 56 80 57 58 59 60 61 62 61 63 64 65 119 66 122 66 120 121 68 72 76 69 70 71 73 74 75 77 78 79 81 85 89 82 83 84 86 87 88 90 91 92 94 98 102 95 96 97 99 100 101 103 104 105 107 111 115 108 109 110 112 113 114 116 117 118 2.3927 2.0513 2.0647 2.0594 2.0571 2.0571 2.0593 2.0647 2.0513 1.538 1.4637 1.0978 1.5649 1.2708 1.2695 1.4019 1.3986 1.5008 1.21 1.4986 1.2129 1.3961 1.3875 1.3876 1.4144 1.7315 1.4141 1.7331 1.4115 1.7341 1.7342 1.5372 1.4603 1.0977 1.5667 1.2711 1.2675 1.3997 1.403 1.4999 1.2132 1.4961 1.2123 1.3972 1.3882 1.3876 1.4149 1.7269 1.4146 1.732 1.4112 1.7337 1.7336 1.2711 1.5372 1.2675 1.4603 1.0977 1.5667 1.3997 1.403 1.4999 1.2132 1.4961 1.2123 1.3972 1.3882 1.3876 1.4149 1.7269 1.4146 1.732 1.4112 1.7337 1.7336 1.2708 1.538 1.2695 1.4637 1.0978 1.5649 1.4019 1.3986 1.5008 1.21 1.4986 1.2129 1.3961 1.3875 1.3876 1.4144 1.7315 1.4141 1.7331 1.4115 1.7341 1.7342 1.5438 1.5445 1.5376 1.0955 1.0947 1.0955 1.0961 1.0907 1.0975 1.0969 1.0935 1.0902 1.5445 1.5376 1.5438 1.0961 1.0907 1.0975 1.0969 1.0935 1.0902 1.0947 1.0955 1.0955 1.5442 1.5405 1.5434 1.0959 1.0912 1.0975 1.0964 1.0927 1.0926 1.0961 1.0952 1.0953 1.5442 1.5434 1.5405 1.0959 1.0912 1.0975 1.0961 1.0952 1.0953 1.0964 1.0927 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 7 7 23 38 1 1 1 1 8 8 24 35 4 4 4 5 5 6 3 3 7 3 3 9 1 2 5 5 11 5 5 13 9 9 13 10 10 11 11 11 17 13 13 18 15 15 18 16 16 17 20 20 20 21 21 22 19 19 23 19 19 25 1 2 21 21 27 21 21 29 25 25 29 26 26 27 27 27 33 29 29 34 31 31 34 32 32 33 2 35 35 37 36 36 36 39 39 40 1 37 37 41 39 39 43 39 39 45 41 41 45 42 42 43 43 43 49 45 45 50 47 47 50 48 48 49 2 51 51 53 52 52 52 55 55 56 1 53 53 57 55 55 59 55 55 61 57 57 61 58 58 59 59 59 65 61 61 66 63 63 66 64 64 65 3 3 3 68 68 72 67 67 67 69 69 70 67 67 67 73 73 74 67 67 67 77 77 78 53 53 53 81 81 85 80 80 80 82 82 83 80 80 80 86 86 87 80 80 80 90 90 91 37 37 37 94 94 98 93 93 93 95 95 96 93 93 93 99 99 100 93 93 93 103 103 104 19 19 19 107 107 111 106 106 106 108 108 109 106 106 106 112 112 113 106 106 106 116 116 117 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 7 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 23 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 32 32 32 33 33 33 34 34 34 35 36 36 36 37 37 37 37 37 37 38 39 39 39 41 41 41 42 42 42 43 43 43 45 45 45 47 47 47 48 48 48 49 49 49 50 50 50 51 52 52 52 53 53 53 53 53 53 54 55 55 55 57 57 57 58 58 58 59 59 59 61 61 61 63 63 63 64 64 64 65 65 65 66 66 66 67 67 67 67 67 67 68 68 68 68 68 68 72 72 72 72 72 72 76 76 76 76 76 76 80 80 80 80 80 80 81 81 81 81 81 81 85 85 85 85 85 85 89 89 89 89 89 89 93 93 93 93 93 93 94 94 94 94 94 94 98 98 98 98 98 98 102 102 102 102 102 102 106 106 106 106 106 106 107 107 107 107 107 107 111 111 111 111 111 111 115 115 115 115 115 115 7 23 38 54 23 54 38 54 8 24 35 51 24 51 35 51 5 6 67 6 67 67 7 8 8 9 10 10 4 4 11 12 12 13 14 14 13 15 15 11 16 16 17 134 134 18 131 131 18 133 133 17 132 132 21 22 106 22 106 106 23 24 24 25 26 26 20 20 27 28 28 29 30 30 29 31 31 27 32 32 33 130 130 34 127 127 34 129 129 33 128 128 36 37 38 38 39 40 93 40 93 93 36 41 42 42 43 44 44 45 46 46 45 47 47 43 48 48 49 123 123 50 126 126 50 124 124 49 125 125 52 53 54 54 55 56 80 56 80 80 52 57 58 58 59 60 60 61 62 62 61 63 63 59 64 64 65 119 119 66 122 122 66 120 120 65 121 121 68 72 76 72 76 76 69 70 71 70 71 71 73 74 75 74 75 75 77 78 79 78 79 79 81 85 89 85 89 89 82 83 84 83 84 84 86 87 88 87 88 88 90 91 92 91 92 92 94 98 102 98 102 102 95 96 97 96 97 97 99 100 101 100 101 101 103 104 105 104 105 105 107 111 115 111 115 115 108 109 110 109 110 110 112 113 114 113 114 114 116 117 118 117 118 118 88.5824 88.0603 88.235 87.6832 88.1184 92.7124 91.639 87.2938 87.6831 88.2358 88.0612 88.5827 87.2956 92.709 91.6371 88.122 108.6869 103.58 117.6219 104.0122 113.9388 107.5888 116.027 118.0913 125.7075 125.2175 122.0416 112.4986 118.5995 119.2049 105.4914 125.5553 128.9533 105.7875 125.3707 128.8378 108.1934 130.2456 121.5609 108.0286 130.3556 121.6153 117.8465 120.8795 121.2739 117.8504 121.0113 121.1383 120.589 119.5188 119.8922 120.5368 119.5492 119.914 108.1527 105.1421 117.7077 103.6781 114.2558 106.5484 116.0017 117.8894 126.0549 125.1821 121.4392 112.5241 118.3487 118.7172 105.4216 125.3994 129.1773 105.6297 124.9257 129.4443 108.2553 130.2059 121.5385 108.0557 130.2638 121.6799 117.7463 120.6826 121.5682 117.8092 120.9288 121.262 120.7111 119.3323 119.9566 120.5124 119.5392 119.9484 118.3491 116.0005 126.0555 117.8899 108.1517 105.1419 117.7071 103.6803 114.2569 106.5472 118.7172 125.1797 121.4411 112.5243 105.4216 125.4 129.1766 105.6291 124.926 129.4447 108.2556 130.2048 121.5394 108.0556 130.2644 121.6795 117.7461 120.6819 121.5692 117.809 120.9288 121.2621 120.7108 119.3322 119.9569 120.5126 119.5389 119.9484 118.5989 116.0253 125.7082 118.0927 108.6851 103.5802 117.6222 104.013 113.9395 107.5888 119.2039 125.2148 122.044 112.4984 105.4918 125.5546 128.9536 105.7872 125.3709 128.8378 108.1935 130.2451 121.5613 108.0285 130.3564 121.6147 117.8464 120.8798 121.2736 117.8505 121.012 121.1375 120.5889 119.5188 119.8923 120.537 119.5493 119.9137 108.195 108.9019 112.3457 107.742 109.1381 110.388 109.3319 111.8172 111.6723 108.4319 107.3781 108.0584 109.4273 111.8398 111.1221 108.263 107.6657 108.3913 109.2349 111.7481 112.2108 108.0426 108.3818 107.0765 108.9 112.3476 108.1942 110.3878 107.7428 109.1381 109.4274 111.8394 111.1221 108.2626 107.6662 108.3915 109.234 111.748 112.2109 108.0424 108.3826 107.0769 111.8171 111.6723 109.332 108.0581 108.432 107.3782 108.6717 113.1106 107.5756 109.9025 108.115 109.3239 109.4772 111.7426 111.1417 108.301 107.5504 108.4958 109.229 111.6873 111.5899 108.0428 108.1393 108.0254 111.5748 111.6911 109.5947 108.066 108.1728 107.595 108.6732 107.5745 113.1098 108.1147 109.9037 109.3233 109.4769 111.7431 111.1414 108.301 107.5502 108.4961 111.5751 111.691 109.5949 108.0658 108.1728 107.5948 109.2286 111.6869 111.5905 108.0428 108.1398 108.025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A265 A266 A267 A268 A269 A270 A271 7 23 8 24 7 23 8 1 1 2 2 1 1 2 38 54 35 51 38 54 35 2 2 1 1 2 2 1 -1 -1 -1 -1 -2 -2 -2 176.8174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.7436 175.7443 176.8185 180.1347 180.9377 179.0622 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 7 7 7 7 23 23 23 23 38 38 38 38 54 54 54 54 2 23 54 4 2 7 38 4 20 2 23 54 2 7 38 1 24 51 1 8 35 20 1 24 51 1 8 35 5 5 6 6 67 67 4 4 6 6 67 67 4 4 4 5 5 5 6 6 6 3 8 3 7 3 3 10 10 3 3 9 9 5 5 12 12 5 5 14 14 9 9 15 15 9 9 13 13 10 10 11 11 11 11 134 134 13 13 131 131 15 15 133 133 21 21 22 22 106 106 20 20 22 22 106 106 20 20 20 21 21 21 22 22 22 19 24 19 23 19 19 26 26 19 19 25 25 21 21 28 28 21 21 30 30 25 25 31 31 25 25 29 29 26 26 27 27 27 27 130 130 29 29 127 127 31 31 129 129 2 2 35 35 35 38 38 38 35 37 36 36 40 40 93 93 36 36 36 39 39 39 40 40 40 37 37 42 42 37 37 41 41 39 39 44 44 39 39 46 46 41 41 47 47 41 41 45 45 42 42 43 43 43 43 123 123 45 45 126 126 47 47 124 124 2 2 51 51 51 54 54 54 51 53 52 52 56 56 80 80 52 52 52 55 55 55 56 56 56 53 53 58 58 53 53 57 57 55 55 60 60 55 55 62 62 57 57 63 63 57 57 61 61 58 58 59 59 59 59 119 119 61 61 122 122 63 63 120 120 3 3 3 72 72 72 76 76 76 3 3 3 68 68 68 76 76 76 3 3 3 68 68 68 72 72 72 53 53 53 85 85 85 89 89 89 53 53 53 81 81 81 89 89 89 53 53 53 81 81 81 85 85 85 37 37 37 98 98 98 102 102 102 37 37 37 94 94 94 102 102 102 37 37 37 94 94 94 98 98 98 19 19 19 111 111 111 115 115 115 19 19 19 107 107 107 115 115 115 19 19 19 107 107 107 111 111 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 1 1 8 23 1 1 1 1 1 1 2 2 2 2 2 2 24 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 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 35 35 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 39 39 39 39 39 39 39 39 41 41 41 41 42 42 42 42 43 43 43 43 43 43 43 43 45 45 45 45 47 47 47 47 48 48 48 48 49 49 49 49 51 51 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 55 55 55 55 55 55 55 55 57 57 57 57 58 58 58 58 59 59 59 59 59 59 59 59 61 61 61 61 63 63 63 63 64 64 64 64 65 65 65 65 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 67 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 106 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 38 23 23 23 35 54 38 38 38 54 54 54 8 8 8 24 24 24 51 35 35 35 51 51 51 4 4 4 4 4 4 5 5 5 5 5 5 67 67 67 67 67 67 67 67 67 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 106 106 106 106 106 106 106 106 106 23 23 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 34 36 36 37 37 37 37 37 37 38 38 39 39 39 39 39 39 93 93 93 93 93 93 93 93 93 41 41 41 41 42 42 42 42 43 43 43 43 45 45 45 45 45 45 45 45 47 47 47 47 48 48 48 48 49 49 49 49 50 50 50 50 50 50 50 50 52 52 53 53 53 53 53 53 54 54 55 55 55 55 55 55 80 80 80 80 80 80 80 80 80 57 57 57 57 58 58 58 58 59 59 59 59 61 61 61 61 61 61 61 61 63 63 63 63 64 64 64 64 65 65 65 65 66 66 66 66 66 66 66 66 68 68 68 68 68 68 68 68 68 72 72 72 72 72 72 72 72 72 76 76 76 76 76 76 76 76 76 81 81 81 81 81 81 81 81 81 85 85 85 85 85 85 85 85 85 89 89 89 89 89 89 89 89 89 94 94 94 94 94 94 94 94 94 98 98 98 98 98 98 98 98 98 102 102 102 102 102 102 102 102 102 107 107 107 107 107 107 107 107 107 111 111 111 111 111 111 111 111 111 115 115 115 115 115 115 115 115 8 24 35 51 8 24 35 51 8 24 35 51 8 24 35 51 4 4 4 36 20 20 20 36 52 36 36 36 52 52 52 4 4 4 20 20 20 52 36 36 36 52 52 52 7 8 7 8 7 8 9 10 9 10 9 10 68 72 76 68 72 76 68 72 76 1 1 2 2 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 10 16 10 16 17 134 17 134 18 131 18 131 18 133 18 133 17 132 17 132 16 132 16 132 23 24 23 24 23 24 25 26 25 26 25 26 107 111 115 107 111 115 107 111 115 1 1 2 2 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 26 32 26 32 33 130 33 130 34 127 34 127 34 129 34 129 33 128 33 128 32 128 32 128 37 38 39 40 93 39 40 93 1 1 41 42 41 42 41 42 94 98 102 94 98 102 94 98 102 43 44 43 44 45 46 45 46 45 47 45 47 43 48 43 48 42 48 42 48 49 123 49 123 50 126 50 126 50 124 50 124 49 125 49 125 48 125 48 125 53 54 55 56 80 55 56 80 1 1 57 58 57 58 57 58 81 85 89 81 85 89 81 85 89 59 60 59 60 61 62 61 62 61 63 61 63 59 64 59 64 58 64 58 64 65 119 65 119 66 122 66 122 66 120 66 120 65 121 65 121 64 121 64 121 69 70 71 69 70 71 69 70 71 73 74 75 73 74 75 73 74 75 77 78 79 77 78 79 77 78 79 82 83 84 82 83 84 82 83 84 86 87 88 86 87 88 86 87 88 90 91 92 90 91 92 90 91 92 95 96 97 95 96 97 95 96 97 99 100 101 99 100 101 99 100 101 103 104 105 103 104 105 103 104 105 108 109 110 108 109 110 108 109 110 112 113 114 112 113 114 112 113 114 116 117 118 116 117 118 116 117 2.4266 -84.937 -176.6356 95.196 90.5914 3.2278 -88.4708 -176.6392 -177.7081 94.9283 3.2297 -84.9387 -90.3463 -177.7099 90.5915 2.4232 -1.0576 -89.1629 86.555 -1.479 -7.1789 81.4657 -95.3566 -11.6563 -11.6624 -0.4436 87.5644 -88.2067 -4.705 -93.1748 83.6362 -4.7016 83.6404 -93.1718 -0.4363 -88.1991 87.5727 -1.4603 -7.176 -95.3546 81.4687 -1.046 86.5667 -89.152 34.0214 -150.5006 -76.1393 99.3387 165.3539 -19.1682 44.9412 -128.9721 154.8106 -19.1028 -88.346 97.7406 -175.0674 68.0861 -54.5214 -46.1683 -163.0147 74.3778 68.5807 -48.2658 -170.8733 172.5657 -2.5204 -169.5181 5.4765 -174.6728 5.3402 -0.2556 179.7574 174.8042 -5.874 0.1842 179.506 0.2276 -179.6558 -179.786 0.3307 -0.0296 179.7359 -179.3195 0.446 -0.1215 -179.9116 179.774 -0.0162 -179.8601 0.0111 0.27 -179.8588 179.9799 0.0384 -0.282 179.7765 -0.223 179.7712 179.9063 -0.0995 0.323 -179.7027 -179.7356 0.2387 -0.0733 179.9525 179.9326 -0.0417 28.8491 -153.6593 -81.426 96.0656 160.1882 -22.3202 49.7404 -118.8688 161.0073 -7.602 -83.4502 107.9406 70.5862 -172.5862 -51.7529 -160.9062 -44.0786 76.7547 -47.0492 69.7783 -169.3883 -173.3492 9.3933 177.2611 -5.5278 -172.9462 6.6026 -3.457 176.0918 173.2633 -6.5629 3.3275 -176.4987 2.1746 -178.0046 -177.3509 2.4699 -1.7896 178.4928 178.0259 -1.6917 -0.2345 179.5124 179.9261 -0.3271 -179.2276 1.3735 0.5728 -178.8262 179.5549 -0.3918 -0.1297 179.9236 -0.3784 179.6318 179.0149 -0.9749 0.3171 -179.7417 -179.7364 0.2048 -0.0633 179.9958 179.9264 -0.0145 -173.3635 9.3832 28.8668 -81.4103 160.206 -153.6454 96.0775 -22.3062 -5.5153 177.2778 49.7295 -118.8782 160.9967 -7.611 -83.4603 107.932 70.5757 -51.7613 -172.5966 -160.9177 76.7453 -44.09 -47.0582 -169.3952 69.7695 -172.9474 6.5992 -3.4593 176.0872 173.2645 -6.5659 3.3303 -176.5001 2.1755 -178.003 -177.3476 2.4738 -1.7917 178.4902 178.0283 -1.6898 -0.2337 179.5135 179.9263 -0.3265 -179.2286 1.3721 0.5724 -178.8268 179.5551 -0.392 -0.1299 179.9229 -0.3785 179.6327 179.0151 -0.9737 0.3169 -179.7419 -179.7361 0.2051 -0.0629 179.9961 179.9259 -0.0151 172.5544 -2.5392 34.0224 -76.1386 165.3542 -150.4929 99.3461 -19.1611 5.4911 -169.5109 44.9167 -128.9901 154.7859 -19.1209 -88.3698 97.7234 68.0472 -54.5601 -175.1069 -163.0554 74.3373 -46.2096 -48.3051 -170.9124 68.5408 -174.6752 5.3327 -0.2639 179.744 174.807 -5.88 0.1931 179.5061 0.2319 -179.6511 -179.7763 0.3407 -0.0352 179.7294 -179.316 0.4486 -0.1207 -179.9101 179.7745 -0.0149 -179.8611 0.0146 0.2693 -179.8549 179.9801 0.037 -0.2827 179.7742 -0.2235 179.775 179.9013 -0.1003 0.3225 -179.7039 -179.7344 0.2392 -0.0723 179.9542 179.9293 -0.0442 -174.4205 -54.3305 66.8934 -56.8274 63.2627 -175.5135 63.0536 -176.8563 -55.6324 174.2542 -65.7893 55.4898 57.1194 177.0759 -61.6451 -61.9674 57.9891 179.2682 -179.845 -60.3487 59.9412 -59.8447 59.6516 179.9414 58.3904 177.8867 -61.8235 174.2583 -65.7857 55.4933 -61.9622 57.9938 179.2727 57.125 177.081 -61.6401 -179.8433 -60.348 59.9423 58.3933 177.8885 -61.8211 -59.8427 59.6525 179.9429 -54.3231 66.9003 -174.4133 63.2678 -175.5088 -56.8224 -176.8509 -55.6274 63.059 175.5954 -64.4293 56.9299 -60.1428 59.8325 -178.8083 59.1136 179.089 -59.5518 178.5774 -61.9681 59.0636 56.9299 176.3843 -62.5839 -61.5841 57.8704 178.9021 -53.1156 67.9603 -172.9014 64.0753 -174.8488 -55.7105 -176.303 -55.227 63.9112 175.5884 -64.4363 56.9235 59.1073 179.0827 -59.5576 -60.149 59.8263 -178.8139 -53.118 67.9579 -172.9041 64.0739 -174.8502 -55.7122 -176.3034 -55.2275 63.9105 178.583 -61.963 59.0684 56.9332 176.3872 -62.5814 -61.5808 57.8732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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0.00000000 0.00000000 S - F 0 1 2 2 2 59.3442526 83.7426061 18.4530248 12.4194606 8.8172913 2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 53.4309068 65.6671843 16.8369862 11.3042136 8.0312444 4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 64.3993653 43.4625053 19.4020301 4.6879328 3.02795320 24.75265160 142.68442890 32.14068570 0.00000000 0.00000000 0.00000000 0.00000000 2 45 17 F and up 0 1 2 2 2 600.3243032 157.6910176 49.8841995 15.5966895 5.5099296 -0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 59.3442526 83.7426061 18.4530248 12.4194606 8.8172913 2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 53.4309068 65.6671843 16.8369862 11.3042136 8.0312444 4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 64.3993653 43.4625053 19.4020301 4.6879328 3.02795320 24.75265160 142.68442890 32.14068570 0.00000000 0.00000000 0.00000000 0.00000000 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 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 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 8 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 8 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 8 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 8 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 8 No pseudopotential on this center. 39 7 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 8 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 8 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 8 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 8 No pseudopotential on this center. 55 7 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 8 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 8 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 6 No pseudopotential on this center. 69 1 No pseudopotential on this center. 70 1 No pseudopotential on this center. 71 1 No pseudopotential on this center. 72 6 No pseudopotential on this center. 73 1 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 1 No pseudopotential on this center. 76 6 No pseudopotential on this center. 77 1 No pseudopotential on this center. 78 1 No pseudopotential on this center. 79 1 No pseudopotential on this center. 80 6 No pseudopotential on this center. 81 6 No pseudopotential on this center. 82 1 No pseudopotential on this center. 83 1 No pseudopotential on this center. 84 1 No pseudopotential on this center. 85 6 No pseudopotential on this center. 86 1 No pseudopotential on this center. 87 1 No pseudopotential on this center. 88 1 No pseudopotential on this center. 89 6 No pseudopotential on this center. 90 1 No pseudopotential on this center. 91 1 No pseudopotential on this center. 92 1 No pseudopotential on this center. 93 6 No pseudopotential on this center. 94 6 No pseudopotential on this center. 95 1 No pseudopotential on this center. 96 1 No 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 Rh Rh C C N H O O C C C O C O C C C C C C N H O O C C C O C O C C C C O C C O N H C C C O C O C C C C O C C O N H C C C O C O C C C C C C H H H C H H H C H H H C C H H H C H H H C H H H C C H H H C H H H C H H H C C H H H C H H H C H H H Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0.554400 0.554410 -0.085818 0.734368 -0.508021 0.232310 -0.514624 -0.517883 0.559987 0.549654 0.050897 -0.390987 0.066984 -0.415840 -0.149744 -0.146609 -0.083861 -0.084136 -0.083377 0.717973 -0.504262 0.211293 -0.514373 -0.514016 0.567821 0.534985 0.051607 -0.415941 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