Gaussian 16 GINC-A1 YUMCAO Title Card Required ES64L-G16RevC.01 22-May-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 90 90 201 201 966 (5D, 7F) def2SVP RB3LYP def2SVP FOpt # opt=gdiis freq b3lyp def2svp em=gd3bj 807.0056000000006 1 1 AuxInfo=1/0/N:3;4;5;6;7;12;15;17;18;19;20;21;23;29;30;31;32;33;35;36;42;44;49;52;55;58;61;64;67;68;69;70;72;74;78;80;81;82;83;85;87;48;2;11;14;27;28;39;46;13;16;40;41;45;1;8;9;10;22;24;25;26;34;37;38;43;47;50;51;53;54;56;57;59;60;62;63;65;66;71;73;75;76;77;79;84;86;88;89;90/rA:90nRuN0C0C0C0C0C0H0H0H0N0C0O0N0C0O0C0C0C0C0C0H0C0H0H0H0N0N0C0C0C0C0C0H0C0C0H0H0N0O0O0C0H0C0O0N0H0Cl0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0471,-.018,.4265;1.7431,-1.9095,.6161;1.6735,-2.7532,-.4313;2.2714,-2.2992,1.7977;2.134,-4.0665,-.3304;2.7531,-3.5982,1.973;2.6771,-4.4835,.8903;2.066,-4.7363,-1.1875;3.1786,-3.8991,2.9307;3.0475,-5.5041,.9986;1.7371,-.049,2.3726;2.2443,-1.1885,2.7448;2.731,-1.2696,3.9817;.7388,-.8206,-1.4843;1.1319,-2.0568,-1.597;1.1401,-2.588,-2.816;.0277,4.1628,-.4763;-1.362,3.0969,1.1868;1.2053,3.8721,-1.1115;-.8248,5.3023,-.4611;-2.1656,4.1947,1.2185;1.8034,4.485,-1.7765;-1.9205,5.3093,.3518;-.5658,6.1529,-1.093;-2.9713,4.2244,1.95;-2.5882,6.1709,.3886;-.3003,2.9996,.295;1.5451,2.5902,-.744;.6143,1.9741,.0816;2.7849,.6322,-.3544;3.9737,-.0969,-.4895;2.7507,1.8958,-.9858;5.0359,.4237,-1.2315;4.108,-1.0794,-.0405;3.8096,2.4192,-1.7333;4.9781,1.6672,-1.8628;3.745,3.3999,-2.2082;5.8346,2.0244,-2.4319;6.2639,-.3876,-1.3643;6.2789,-1.4803,-.8174;7.1832,.08,-2.0146;-.9262,-1.3814,1.4295;-.393,-2.0445,2.1083;-1.4691,-1.9987,.299;-1.1885,-3.0581,-.2516;-2.4761,-1.1152,-.4612;-1.3597,-.49,1.8602;-1.5535,1.8518,2.3679;.5991,-1.5795,-3.7122;1.2687,-1.501,-4.5777;-.3902,-1.9265,-4.0465;.5341,-.3052,-2.8406;-.4233,.228,-2.925;1.3369,.415,-3.0696;2.4723,.0168,4.6165;1.746,-.1523,5.4249;3.4164,.376,5.0457;1.919,.902,3.4733;2.622,1.6876,3.1532;.963,1.384,3.7198;-2.7254,-1.5001,-1.8592;-2.214,-.8202,-2.5519;-2.2287,-2.4773,-1.9315;-4.2234,-1.6004,-2.1985;-4.2904,-2.2188,-3.1098;-4.6234,-.6128,-2.4698;-5.0725,-2.1922,-1.0932;-6.2393,-1.5348,-.6777;-4.7024,-3.3806,-.4412;-7.0274,-2.0519,.356;-6.5364,-.606,-1.1723;-5.485,-3.8956,.5935;-3.7831,-3.8989,-.7241;-6.6504,-3.2338,.9962;-7.9381,-1.5296,.6585;-5.182,-4.82,1.0903;-7.2613,-3.6405,1.8051;-3.1464,-.2051,.1765;-3.1677,-.3099,1.2642;-3.7129,1.0057,-.3801;-4.7818,1.6428,.2778;-3.0567,1.6649,-1.4397;-5.2123,2.8963,-.1472;-5.2717,1.1426,1.1158;-3.4733,2.9287,-1.8421;-2.1786,1.2108,-1.8969;-4.5564,3.5411,-1.203;-6.0516,3.3832,.3533;-2.9427,3.4492,-2.6412;-4.8819,4.5345,-1.5189; g16 Output=ru_5b_truncated_ts2_half_frag.log mem=64GB nprocshared=32 # opt=gdiis freq b3lyp def2svp em=gd3bj 1/18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 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=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=11,26=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 Add virtual bond connecting atoms H62 and H53 Dist= 3.98D+00. Add virtual bond connecting atoms H86 and H53 Dist= 4.27D+00. 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 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 23 27 28 28 30 30 31 31 32 33 33 35 35 36 39 39 42 42 42 44 44 46 46 49 49 49 52 52 53 53 55 55 55 58 58 61 61 61 64 64 64 67 67 68 68 69 69 70 70 72 72 74 78 78 80 80 81 81 82 82 83 83 85 85 87 2 11 14 29 30 3 4 5 15 6 12 7 8 7 9 10 12 58 13 55 15 52 16 49 19 20 27 21 27 48 22 28 23 24 23 25 26 29 29 32 31 32 33 34 35 36 39 36 37 38 40 41 43 44 47 45 46 61 78 50 51 52 53 54 62 86 56 57 58 59 60 62 63 64 65 66 67 68 69 70 71 72 73 74 75 74 76 77 79 80 81 82 83 84 85 86 87 88 87 89 90 2.0244 2.065 2.0953 2.0675 2.0131 1.3468 1.3517 1.3953 1.4619 1.3965 1.46 1.3997 1.0899 1.4006 1.0903 1.0911 1.3017 1.4659 1.3316 1.4577 1.3021 1.4653 1.3297 1.4536 1.3692 1.4232 1.4337 1.3609 1.39 1.7268 1.0842 1.3761 1.3644 1.0908 1.4329 1.0887 1.0907 1.3907 1.3884 1.4122 1.4011 1.4129 1.3964 1.0886 1.3979 1.3958 1.4778 1.3956 1.0915 1.0886 1.2219 1.2193 1.0885 1.3978 1.0807 1.2265 1.5402 1.4713 1.2978 1.0971 1.1004 1.5452 1.0991 1.1025 2.1082 2.2593 1.0998 1.0975 1.5481 1.1018 1.0986 1.0971 1.0986 1.5392 1.1034 1.0995 1.5142 1.4023 1.4051 1.399 1.0934 1.3959 1.0926 1.396 1.0926 1.3993 1.0924 1.0922 1.0929 1.448 1.4076 1.4099 1.3919 1.092 1.3902 1.0892 1.4002 1.0918 1.3988 1.0914 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 11 11 11 14 14 29 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 12 4 4 11 12 1 1 15 3 3 14 15 19 19 20 21 21 27 17 17 22 17 17 23 18 18 23 20 20 21 17 17 18 19 19 29 1 1 27 1 1 31 30 30 33 28 28 30 31 31 36 32 32 36 33 33 35 33 33 40 43 43 44 42 42 45 44 44 61 16 16 16 50 50 51 14 14 14 49 49 53 52 52 62 13 13 13 56 56 57 11 11 11 55 55 59 46 46 46 62 62 63 53 61 61 61 65 65 66 64 64 68 67 67 70 67 67 72 68 68 74 69 69 74 70 70 72 46 46 79 78 78 81 80 80 83 80 80 85 81 81 87 82 82 87 83 83 85 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 36 36 36 39 39 39 42 42 42 44 44 44 46 46 46 49 49 49 49 49 49 52 52 52 52 52 52 53 53 53 55 55 55 55 55 55 58 58 58 58 58 58 61 61 61 61 61 61 62 64 64 64 64 64 64 67 67 67 68 68 68 69 69 69 70 70 70 72 72 72 74 74 74 78 78 78 80 80 80 81 81 81 82 82 82 83 83 83 85 85 85 87 87 87 11 14 30 14 29 30 29 30 30 3 4 4 5 15 15 6 12 12 7 8 8 7 9 9 6 10 10 12 58 58 11 13 13 55 15 52 52 14 16 16 49 20 27 27 27 48 48 22 28 28 23 24 24 23 25 25 21 26 26 18 29 29 29 32 32 27 28 28 31 32 32 33 34 34 30 35 35 36 39 39 36 37 37 35 38 38 40 41 41 44 47 47 45 46 46 61 78 78 50 51 52 51 52 52 49 53 54 53 54 54 62 86 86 56 57 58 57 58 58 55 59 60 59 60 60 62 63 64 63 64 64 61 65 66 67 66 67 67 68 69 69 70 71 71 72 73 73 74 75 75 74 76 76 72 77 77 79 80 80 81 82 82 83 84 84 85 86 86 87 88 88 87 89 89 85 90 90 77.4585 77.1793 92.3688 154.5335 103.9818 94.7033 100.7261 84.0846 78.7415 119.655 119.0544 121.2905 121.092 109.9278 128.9203 120.8483 109.9082 129.2417 118.1301 120.0675 121.8025 118.1753 120.1075 121.7165 120.4612 119.7968 119.7415 114.382 137.6759 107.7479 119.1895 123.3322 117.4728 106.6126 113.4635 136.8826 107.2159 119.6757 122.5759 117.4163 106.6063 133.6433 105.9055 120.4511 121.4919 120.0216 118.2335 129.7106 106.6356 123.6525 119.4407 118.4169 122.1334 120.8269 118.3311 120.7835 119.5849 121.0488 119.3002 117.5909 111.4251 130.7269 113.9964 128.548 117.1225 145.3475 112.7375 101.8235 126.9975 116.1878 116.2819 120.1784 122.3149 117.5037 112.5762 123.6478 123.7481 122.7477 118.373 118.8749 118.8197 121.6207 119.558 118.2148 119.7465 122.038 117.4461 117.6374 124.9158 115.1895 116.7683 122.0575 130.9675 113.5651 115.057 115.4456 119.8292 124.2529 107.987 107.648 103.8859 109.3681 114.3077 113.1824 103.0731 111.3082 108.6791 113.166 113.0136 107.5394 119.0148 148.5269 58.3869 107.5585 107.8433 104.2663 109.3291 113.2467 114.1445 103.1746 108.8802 110.192 113.2179 113.3368 107.9099 111.0294 102.6271 113.0385 107.3968 110.7861 111.5652 144.6683 106.1233 110.4847 114.2256 106.1104 110.4751 109.0921 119.9793 121.4371 118.5653 120.9582 119.3604 119.6812 120.5549 120.1795 119.2488 119.9779 119.8289 120.1931 120.3806 119.5891 120.0302 119.5613 120.253 120.1856 115.5803 126.8398 117.0753 119.7248 119.8512 119.5462 119.9814 119.4774 120.5396 120.2067 119.7235 119.9356 120.0057 119.9561 120.0313 119.8497 119.9914 120.1471 120.3745 119.8271 119.7911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A178 A179 A180 A181 2 53 2 53 1 86 1 86 29 82 29 82 11 11 11 11 -1 -1 -2 -2 181.4403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.4513 170.935 181.4637 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 11 11 14 14 30 30 2 2 14 14 29 29 30 30 2 2 11 11 29 29 30 30 11 11 14 14 30 30 2 2 11 11 14 14 29 29 1 1 4 4 1 1 3 3 2 2 15 15 2 2 5 5 2 2 12 12 2 2 6 6 3 3 8 8 4 4 9 9 1 1 58 58 1 1 1 12 12 12 4 11 12 12 12 1 1 52 52 1 1 1 15 15 15 3 14 15 15 15 20 20 27 27 19 19 27 27 19 19 20 20 27 27 48 48 21 21 48 48 17 17 22 22 17 17 24 24 18 18 25 25 17 17 18 18 19 19 32 32 19 19 29 29 1 1 32 32 1 1 31 31 30 30 34 34 28 28 30 30 31 31 39 39 31 31 36 36 32 32 37 37 43 43 47 47 42 42 45 45 44 44 44 78 78 78 44 44 61 61 16 16 16 50 50 50 51 51 51 14 14 49 49 54 54 52 86 52 52 62 62 13 13 13 56 56 56 57 57 57 46 63 64 46 46 46 62 62 62 63 63 63 61 61 65 65 66 66 64 64 69 69 64 64 68 68 67 67 71 71 67 67 73 73 68 68 75 75 69 69 76 76 46 46 79 79 78 78 82 82 78 78 81 81 80 80 84 84 80 80 86 86 81 81 88 88 82 82 89 89 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 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 35 35 35 35 42 42 42 42 44 44 44 44 46 46 46 46 46 46 46 46 46 46 49 49 49 49 49 49 49 49 49 52 52 52 52 52 52 53 53 53 53 53 53 55 55 55 55 55 55 55 55 55 61 61 61 61 61 61 61 61 61 61 61 61 64 64 64 64 64 64 67 67 67 67 67 67 67 67 68 68 68 68 69 69 69 69 70 70 70 70 72 72 72 72 78 78 78 78 80 80 80 80 80 80 80 80 81 81 81 81 82 82 82 82 83 83 83 83 85 85 85 85 2 2 2 2 2 2 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 29 29 29 29 29 29 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 5 5 5 5 15 15 15 15 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 12 12 12 12 58 58 58 58 58 58 13 13 55 55 55 15 15 15 15 52 52 52 52 52 52 16 16 49 49 49 19 19 19 19 20 20 20 20 27 27 27 27 21 21 21 21 27 27 27 27 28 28 28 28 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 32 32 32 32 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 36 36 36 36 39 39 39 39 36 36 36 36 44 44 44 44 46 46 46 46 61 61 61 61 61 61 78 78 78 78 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 62 62 82 82 82 82 58 58 58 58 58 58 58 58 58 62 62 62 64 64 64 64 64 64 64 64 64 67 67 67 67 67 67 68 68 68 68 69 69 69 69 70 70 70 70 72 72 72 72 74 74 74 74 74 74 74 74 80 80 80 80 81 81 81 81 82 82 82 82 83 83 83 83 85 85 85 85 87 87 87 87 87 87 87 87 3 4 3 4 3 4 12 58 12 58 12 58 12 58 15 52 15 52 15 52 15 52 27 28 27 28 27 28 31 32 31 32 31 32 31 32 5 15 5 15 6 12 6 12 7 8 7 8 14 16 14 16 7 9 7 9 11 13 11 13 6 10 6 10 5 10 5 10 4 13 4 13 55 59 60 55 59 60 55 55 56 57 58 3 16 3 16 49 53 54 49 53 54 49 49 50 51 52 22 28 22 28 23 24 23 24 18 29 18 29 23 25 23 25 17 29 17 29 29 32 29 32 21 26 21 26 20 26 20 26 1 28 1 28 1 27 1 27 30 35 30 35 33 34 33 34 28 35 28 35 36 39 36 39 36 37 36 37 35 38 35 38 40 41 40 41 33 38 33 38 45 46 45 46 61 78 61 78 62 63 64 62 63 64 79 80 79 80 14 53 54 14 53 54 14 53 54 62 86 62 86 62 86 61 61 80 85 80 85 11 59 60 11 59 60 11 59 60 53 53 53 65 66 67 65 66 67 65 66 67 68 69 68 69 68 69 70 71 70 71 72 73 72 73 74 75 74 75 74 76 74 76 72 77 72 77 70 77 70 77 81 82 81 82 83 84 83 84 85 86 85 86 87 88 87 88 87 89 87 89 85 90 85 90 83 90 83 90 -179.3244 0.6166 -1.6458 178.2952 -85.0307 94.9103 -0.0936 174.0262 -5.3638 168.756 -171.0285 3.0912 -91.4793 82.6405 -0.4345 -159.7629 4.8415 -154.4869 170.6873 11.3589 93.3609 -65.9674 -78.2273 106.1984 107.9932 -67.5811 -170.3243 14.1014 -5.894 165.3678 71.7102 -117.0279 -82.7402 88.5216 175.055 -13.6832 -179.4628 3.1132 0.5975 -176.8265 179.5079 -0.9446 -0.5521 178.9954 -0.2664 179.7641 176.6204 -3.3491 -3.5414 169.6674 179.2942 -7.4971 0.1792 179.8816 -179.2714 0.4309 0.8652 -178.2669 -179.6364 1.2315 -0.0983 -179.8568 179.8706 0.112 0.1397 179.8984 -179.5576 0.2011 -0.3983 178.7844 -176.2448 2.9379 178.6426 -60.8293 57.339 -6.98 113.5481 -128.2835 -177.9492 2.9047 113.5113 -128.6771 -6.9933 2.3256 -171.229 167.6942 -5.8604 171.7951 -66.5991 51.6513 11.6118 133.2176 -108.532 -176.6387 -3.2851 132.0214 -109.9969 10.2804 1.1678 -179.2328 -178.8781 0.7212 -176.4202 2.5116 3.6311 -177.4371 171.295 -3.5063 -8.7436 176.4551 -1.6719 -178.9106 172.4474 -4.7913 7.7349 -178.6555 -166.4861 7.1235 2.3137 -170.7925 -178.0566 8.8373 2.609 179.63 -176.2816 0.7395 -3.7401 179.1864 173.4306 -3.6429 -171.2195 4.6107 14.8634 -169.3063 173.1569 -4.2738 -12.8975 169.6718 174.7239 -3.4186 1.801 -176.3414 170.3832 -8.9609 -0.8715 179.7844 10.7703 -171.0894 -177.0069 1.1334 0.0971 -179.1252 179.4722 0.2498 177.3645 -2.1711 -0.5727 179.8918 0.4957 -179.8033 179.7143 -0.5847 0.3035 -179.979 -178.9496 0.768 -0.2604 -179.9542 179.2849 -0.4089 -21.1106 166.7341 -172.9733 14.8714 160.0542 -27.4972 -13.4133 159.0353 -104.2973 10.1835 130.4873 83.6306 -161.8886 -41.5848 -17.0162 154.5398 154.7294 -33.7146 -13.1053 -133.4456 104.0145 -130.5378 109.1219 -13.418 103.3559 -16.9843 -139.5243 -60.894 15.1 54.6362 130.6301 -179.8282 -103.8342 47.9368 -95.5614 -45.9824 131.9926 47.5583 -134.4667 8.3587 -109.16 127.5069 -108.2573 134.224 10.891 125.775 8.2563 -115.0768 42.4095 -69.0526 168.8793 -160.445 84.9512 -38.4831 74.2082 -40.3956 -163.8299 -45.3888 -159.9926 76.5731 130.1125 -48.3097 -110.3452 71.2326 5.93 -172.4923 -178.9633 1.1887 -0.496 179.6561 178.7113 0.2153 0.2673 -178.2286 0.4719 -179.4174 -179.6807 0.4301 -0.0154 -179.9353 178.4944 -1.4254 -0.2093 179.88 179.6795 -0.2312 -0.0158 179.8949 179.9037 -0.1856 157.4783 -33.2928 -31.0762 138.1526 171.3579 -9.0932 2.0961 -178.355 -170.023 5.7628 -0.7749 175.0109 -1.9263 179.0324 178.5296 -0.5117 -0.7113 178.0405 -176.4881 2.2637 0.4316 -178.5868 179.4722 0.4538 0.8934 179.9121 -177.8565 1.1623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1025 A 966 A 1672 1025 8773.0975052733 90 1.00e+00 60 T Berny optimization. local minimum Step number 126 out of a maximum of 540 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00052 0.00066 0.00169 0.00263 0.00378 0.00434 0.00509 0.00636 0.00661 0.00680 0.00770 0.00806 0.00866 0.00900 0.01027 0.01163 0.01253 0.01282 0.01428 0.01519 0.01571 0.01665 0.01703 0.01705 0.01741 0.01794 0.01821 0.01862 0.01877 0.01931 0.01943 0.01966 0.01990 0.02006 0.02025 0.02057 0.02075 0.02081 0.02086 0.02086 0.02095 0.02101 0.02102 0.02104 0.02109 0.02112 0.02114 0.02118 0.02123 0.02123 0.02125 0.02131 0.02132 0.02136 0.02142 0.02144 0.02147 0.02155 0.02165 0.02176 0.02207 0.02258 0.02278 0.02392 0.02496 0.02665 0.02845 0.02954 0.03092 0.03513 0.03565 0.03910 0.04176 0.04279 0.04538 0.04671 0.05105 0.05150 0.05247 0.05312 0.05430 0.05641 0.05783 0.06040 0.06534 0.06804 0.07384 0.07681 0.08479 0.09003 0.09081 0.09660 0.09822 0.10367 0.10906 0.11142 0.11193 0.11208 0.11674 0.12250 0.13278 0.13815 0.14356 0.15266 0.15794 0.15924 0.15945 0.15954 0.15968 0.15975 0.15982 0.15995 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16002 0.16007 0.16023 0.16041 0.16061 0.16433 0.17082 0.17731 0.17873 0.18250 0.19496 0.19994 0.20323 0.21670 0.21710 0.21990 0.22001 0.22009 0.22079 0.22381 0.22409 0.22555 0.22711 0.22734 0.23193 0.23305 0.23406 0.23471 0.23519 0.23816 0.23977 0.24281 0.24453 0.24548 0.24633 0.24787 0.24865 0.24955 0.25029 0.25522 0.26159 0.26498 0.27141 0.27232 0.27788 0.28169 0.29302 0.29961 0.31182 0.31628 0.32647 0.33161 0.33318 0.33450 0.33453 0.33633 0.33665 0.33747 0.33804 0.33893 0.33943 0.34010 0.34041 0.34273 0.34422 0.34444 0.34511 0.34518 0.34541 0.34554 0.34572 0.34574 0.34588 0.34606 0.34647 0.34656 0.34684 0.34721 0.34735 0.34775 0.34828 0.34833 0.34967 0.34978 0.34996 0.35130 0.35335 0.35414 0.35491 0.35927 0.36426 0.36622 0.37152 0.37995 0.38365 0.39209 0.39607 0.40217 0.40266 0.40771 0.40843 0.41513 0.41556 0.41725 0.42054 0.42123 0.42591 0.43026 0.44315 0.44530 0.44576 0.45051 0.45284 0.45350 0.45530 0.45891 0.45931 0.46105 0.46113 0.46216 0.46279 0.46298 0.46637 0.47213 0.48038 0.48308 0.49739 0.50139 0.50842 0.50869 0.51962 0.54384 0.55012 0.57711 0.59380 0.60755 0.66613 0.86212 0.89008 0.94629 0.95867 2.46647 3.75520 1 2 0.00030156 0.00000021 0.00000094 0.00000094 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 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 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 3.81728 3.92144 3.93753 3.90395 3.84252 2.55024 2.55550 2.63819 2.75628 2.63921 2.75888 2.64511 2.05989 2.64696 2.06041 2.06194 2.45776 2.76818 2.51660 2.75441 2.46177 2.77053 2.51658 2.74602 2.58772 2.69039 2.71097 2.57194 2.62972 3.26780 2.04915 2.60163 2.57900 2.06139 2.70873 2.05749 2.06072 2.62814 2.62164 2.67146 2.64574 2.66882 2.64134 2.05899 2.64099 2.63754 2.79221 2.63670 2.06263 2.05707 2.30878 2.30469 2.06277 2.65080 2.04201 2.30854 2.95457 2.77568 2.44913 2.07300 2.08044 2.91709 2.07515 2.08356 3.91354 6.26198 2.07806 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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 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 23 27 28 28 30 30 31 31 32 33 33 35 35 36 39 39 42 42 42 44 44 46 46 49 49 49 52 52 53 53 55 55 55 58 58 61 61 61 64 64 64 67 67 68 68 69 69 70 70 72 72 74 78 78 80 80 81 81 82 82 83 83 85 85 87 2 11 14 29 30 3 4 5 15 6 12 7 8 7 9 10 12 58 13 55 15 52 16 49 19 20 27 21 27 48 22 28 23 24 23 25 26 29 29 32 31 32 33 34 35 36 39 36 37 38 40 41 43 44 47 45 46 61 78 50 51 52 53 54 62 86 56 57 58 59 60 62 63 64 65 66 67 68 69 70 71 72 73 74 75 74 76 77 79 80 81 82 83 84 85 86 87 88 87 89 90 2.02 2.0751 2.0837 2.0659 2.0334 1.3495 1.3523 1.3961 1.4586 1.3966 1.4599 1.3997 1.09 1.4007 1.0903 1.0911 1.3006 1.4649 1.3317 1.4576 1.3027 1.4661 1.3317 1.4531 1.3694 1.4237 1.4346 1.361 1.3916 1.7292 1.0844 1.3767 1.3647 1.0908 1.4334 1.0888 1.0905 1.3908 1.3873 1.4137 1.4001 1.4123 1.3977 1.0896 1.3976 1.3957 1.4776 1.3953 1.0915 1.0886 1.2218 1.2196 1.0916 1.4027 1.0806 1.2216 1.5635 1.4688 1.296 1.097 1.1009 1.5437 1.0981 1.1026 2.071 3.3137 1.0997 1.0977 1.5492 1.1017 1.0991 1.0983 1.0962 1.5434 1.1031 1.098 1.5123 1.4019 1.4044 1.3979 1.0932 1.3958 1.0918 1.3963 1.0925 1.399 1.0924 1.0923 1.0918 1.4488 1.4107 1.4093 1.3912 1.0921 1.391 1.0883 1.3997 1.0917 1.4 1.0915 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 11 11 11 14 14 29 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 12 4 4 11 12 1 1 15 3 3 14 15 19 19 20 21 21 27 17 17 22 17 17 23 18 18 23 20 20 21 17 17 18 19 19 29 1 1 27 1 1 31 30 30 33 28 28 30 31 31 36 32 32 36 33 33 35 33 33 40 43 43 44 42 42 45 44 44 61 16 16 16 50 50 51 14 14 14 49 49 53 52 52 62 13 13 13 56 56 57 11 11 11 55 55 59 46 46 46 62 62 63 53 61 61 61 65 65 66 64 64 68 67 67 70 67 67 72 68 68 74 69 69 74 70 70 72 46 46 79 78 78 81 80 80 83 80 80 85 81 81 87 82 82 87 83 83 85 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 36 36 36 39 39 39 42 42 42 44 44 44 46 46 46 49 49 49 49 49 49 52 52 52 52 52 52 53 53 53 55 55 55 55 55 55 58 58 58 58 58 58 61 61 61 61 61 61 62 64 64 64 64 64 64 67 67 67 68 68 68 69 69 69 70 70 70 72 72 72 74 74 74 78 78 78 80 80 80 81 81 81 82 82 82 83 83 83 85 85 85 87 87 87 11 14 30 14 29 30 29 30 30 3 4 4 5 15 15 6 12 12 7 8 8 7 9 9 6 10 10 12 58 58 11 13 13 55 15 52 52 14 16 16 49 20 27 27 27 48 48 22 28 28 23 24 24 23 25 25 21 26 26 18 29 29 29 32 32 27 28 28 31 32 32 33 34 34 30 35 35 36 39 39 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118.6583 121.7152 119.6208 118.2999 119.6711 122.0274 117.4535 117.6378 124.9084 113.6243 115.4632 121.1979 131.1818 114.4842 114.1302 114.4986 119.3463 125.2207 108.0363 107.7195 103.8732 109.3857 114.3796 112.9967 102.8759 111.3926 108.6422 113.37 112.8317 107.6496 130.9409 158.7565 35.9265 107.6046 107.8016 104.275 109.3254 113.3276 114.0563 103.241 108.8199 110.2331 113.2291 113.4146 107.7797 109.5788 103.0654 114.744 107.8242 110.9698 110.1938 131.1068 105.7696 110.9151 114.7332 105.9541 110.2362 108.8514 119.9101 121.3538 118.7288 120.8782 119.4258 119.696 120.4529 120.1025 119.4267 119.9556 119.8412 120.2031 120.3603 119.5949 120.0447 119.6224 120.2098 120.1677 114.3808 129.9869 115.5982 116.5721 124.1175 119.1078 120.5287 119.3372 120.1285 120.1651 120.4749 119.3075 119.7618 120.0442 120.1926 120.1729 119.7679 120.058 120.2141 119.9125 119.8698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A178 A179 A180 2 53 2 1 86 1 29 82 29 11 11 11 -1 -1 -2 184.9536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 154.1668 171.7371 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 11 11 14 14 30 30 2 2 14 14 29 29 30 30 2 2 11 11 29 29 30 30 11 11 14 14 30 30 2 2 11 11 14 14 29 29 1 1 4 4 1 1 3 3 2 2 15 15 2 2 5 5 2 2 12 12 2 2 6 6 3 3 8 8 4 4 9 9 1 1 58 58 1 1 1 12 12 12 4 11 12 12 12 1 1 52 52 1 1 1 15 15 15 3 14 15 15 15 20 20 27 27 19 19 27 27 19 19 20 20 27 27 48 48 21 21 48 48 17 17 22 22 17 17 24 24 18 18 25 25 17 17 18 18 19 19 32 32 19 19 29 29 1 1 32 32 1 1 31 31 30 30 34 34 28 28 30 30 31 31 39 39 31 31 36 36 32 32 37 37 43 43 47 47 42 42 45 45 44 44 44 78 78 78 44 44 61 61 16 16 16 50 50 50 51 51 51 14 14 49 49 54 54 52 86 52 52 62 62 13 13 13 56 56 56 57 57 57 46 63 64 46 46 46 62 62 62 63 63 63 61 61 65 65 66 66 64 64 69 69 64 64 68 68 67 67 71 71 67 67 73 73 68 68 75 75 69 69 76 76 46 46 79 79 78 78 82 82 78 78 81 81 80 80 84 84 80 80 86 86 81 81 88 88 82 82 89 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 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 35 35 35 35 42 42 42 42 44 44 44 44 46 46 46 46 46 46 46 46 46 46 49 49 49 49 49 49 49 49 49 52 52 52 52 52 52 53 53 53 53 53 53 55 55 55 55 55 55 55 55 55 61 61 61 61 61 61 61 61 61 61 61 61 64 64 64 64 64 64 67 67 67 67 67 67 67 67 68 68 68 68 69 69 69 69 70 70 70 70 72 72 72 72 78 78 78 78 80 80 80 80 80 80 80 80 81 81 81 81 82 82 82 82 83 83 83 83 85 85 85 2 2 2 2 2 2 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 29 29 29 29 29 29 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 5 5 5 5 15 15 15 15 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 12 12 12 12 58 58 58 58 58 58 13 13 55 55 55 15 15 15 15 52 52 52 52 52 52 16 16 49 49 49 19 19 19 19 20 20 20 20 27 27 27 27 21 21 21 21 27 27 27 27 28 28 28 28 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 32 32 32 32 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 36 36 36 36 39 39 39 39 36 36 36 36 44 44 44 44 46 46 46 46 61 61 61 61 61 61 78 78 78 78 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 62 62 82 82 82 82 58 58 58 58 58 58 58 58 58 62 62 62 64 64 64 64 64 64 64 64 64 67 67 67 67 67 67 68 68 68 68 69 69 69 69 70 70 70 70 72 72 72 72 74 74 74 74 74 74 74 74 80 80 80 80 81 81 81 81 82 82 82 82 83 83 83 83 85 85 85 85 87 87 87 87 87 87 87 3 4 3 4 3 4 12 58 12 58 12 58 12 58 15 52 15 52 15 52 15 52 27 28 27 28 27 28 31 32 31 32 31 32 31 32 5 15 5 15 6 12 6 12 7 8 7 8 14 16 14 16 7 9 7 9 11 13 11 13 6 10 6 10 5 10 5 10 4 13 4 13 55 59 60 55 59 60 55 55 56 57 58 3 16 3 16 49 53 54 49 53 54 49 49 50 51 52 22 28 22 28 23 24 23 24 18 29 18 29 23 25 23 25 17 29 17 29 29 32 29 32 21 26 21 26 20 26 20 26 1 28 1 28 1 27 1 27 30 35 30 35 33 34 33 34 28 35 28 35 36 39 36 39 36 37 36 37 35 38 35 38 40 41 40 41 33 38 33 38 45 46 45 46 61 78 61 78 62 63 64 62 63 64 79 80 79 80 14 53 54 14 53 54 14 53 54 62 86 62 86 62 86 61 61 80 85 80 85 11 59 60 11 59 60 11 59 60 53 53 53 65 66 67 65 66 67 65 66 67 68 69 68 69 68 69 70 71 70 71 72 73 72 73 74 75 74 75 74 76 74 76 72 77 72 77 70 77 70 77 81 82 81 82 83 84 83 84 85 86 85 86 87 88 87 88 87 89 87 89 85 90 85 90 83 90 83 -178.3991 1.0814 -3.2348 176.2457 -86.2808 93.1998 -0.0785 172.0414 -10.9104 161.2095 -171.8157 0.3043 -92.8574 79.2625 1.5679 -159.1282 12.401 -148.2951 174.1029 13.4068 96.3701 -64.326 -88.7295 107.3632 99.5597 -64.3476 -178.0485 18.0441 -11.6822 159.539 65.7131 -123.0656 -88.4643 82.7569 173.1982 -15.5806 -179.5412 4.0198 0.9869 -175.452 179.8062 -1.7309 -0.7214 177.7416 -0.5066 179.9893 175.186 -4.318 -2.5697 169.8095 -178.6492 -6.2701 -0.0096 179.6238 -178.1458 1.4876 1.6632 -176.1937 179.9654 2.1085 -0.2213 -179.6981 179.2735 -0.2033 0.4704 179.9475 -179.1564 0.3206 -0.8542 177.1224 -175.2865 2.6901 -178.6042 -58.0561 59.9419 -6.1458 114.4022 -127.5997 -179.7117 2.399 114.6127 -127.5775 -6.0122 0.0752 -172.7135 166.4273 -6.3613 174.7583 -63.4687 54.9441 13.2095 134.9825 -106.6048 -176.7408 -4.2094 133.9694 -107.9634 12.1275 1.8153 -176.9632 -179.8797 1.3418 -176.4569 2.5851 5.4285 -175.5296 167.5822 -5.1984 -13.8284 173.3911 -3.0235 -179.3731 169.8947 -6.4549 12.5811 -176.3268 -160.441 10.6512 2.9576 -173.3684 -175.9154 7.7585 4.4039 -179.7761 -174.6018 1.2182 -5.8555 178.2471 170.4135 -5.4839 -158.2002 6.5826 30.2865 -164.9308 164.7106 -5.8937 -18.5085 170.8872 -178.0285 3.6129 5.7486 -172.6099 170.6773 -8.6178 -0.4667 -179.7618 10.2966 -171.3556 -177.4187 0.9292 -0.2805 -179.732 179.0453 -0.4062 177.5588 -1.5661 -0.6168 -179.7417 0.6113 -179.8383 -179.937 -0.3866 -0.5449 179.3016 179.9806 -0.1728 -0.1684 -179.7076 178.9752 -0.564 -22.9793 162.5984 -167.4155 18.1622 155.7126 -34.7732 -19.6898 149.8243 -111.3122 3.2736 123.0854 79.8851 -165.5292 -45.7174 -5.3467 172.4052 162.9573 -19.2908 -15.1852 -135.6083 101.6878 -132.7062 106.8707 -15.8332 101.2629 -19.1601 -141.864 -53.2029 -9.8497 62.2645 105.6178 -172.2096 -128.8563 14.7078 -140.2092 -7.0978 159.4146 67.7602 -125.7273 7.2756 -110.2169 126.5547 -109.4416 133.0659 9.8375 124.6013 7.1088 -116.1196 76.5052 -34.988 -155.7551 -155.6108 89.9526 -33.8882 79.5141 -34.9225 -158.7633 -39.8424 -154.279 81.8801 126.349 -52.6593 -114.3946 66.5971 1.4175 -177.5909 -179.5457 0.4486 -0.5114 179.4828 179.297 0.8455 0.2773 -178.1743 0.4251 -179.462 -179.5692 0.5437 0.042 179.9884 178.5039 -1.5497 -0.0968 -179.9931 179.7898 -0.1064 -0.1343 179.762 179.9195 -0.1842 161.0395 -24.1936 -21.231 153.5359 177.5899 -3.2633 2.5479 -178.3053 -176.0432 1.3054 -1.4005 175.9482 -1.7245 178.6985 179.1355 -0.4415 -0.5517 179.0606 -177.9312 1.6811 -0.2596 -179.5596 179.3168 0.0168 1.4004 -179.2993 -178.2108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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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 Ru N C C C C C H H H N C O N C O C C C C C H C H H H N N C C C C C H C C H H N O O C H C O N H Cl C H H C H H C H H C H H C H H C H H C C C C H C H C H H H C H C C C C H C H C H H H -0.012617 -0.226174 0.157554 0.102390 0.002132 0.002704 0.079385 0.018343 0.019703 0.024723 -0.293098 0.222778 -0.289585 -0.325146 0.255437 -0.286756 0.133345 0.076494 0.009640 0.017798 0.049561 0.023701 0.047222 0.008528 0.009562 0.011275 -0.193097 -0.141092 0.147603 0.069090 -0.139431 0.161005 0.214555 -0.000141 -0.062282 -0.048461 -0.024422 0.011476 0.227838 -0.241766 -0.231946 -0.047472 0.049902 0.183421 -0.272605 -0.202778 -0.002521 -0.032318 0.210951 0.055593 0.040086 0.111450 0.026527 0.066402 0.200242 0.049209 0.056687 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-A1 YUMCAO Title Card Required ES64L-G16RevC.01 RB3LYP def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 807.0056000000006 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Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 23 27 28 28 30 30 31 31 32 33 33 35 35 36 39 39 42 42 42 44 44 46 46 49 49 49 52 52 53 53 55 55 55 58 58 61 61 61 64 64 64 67 67 68 68 69 69 70 70 72 72 74 78 78 80 80 81 81 82 82 83 83 85 85 87 2 11 14 29 30 3 4 5 15 6 12 7 8 7 9 10 12 58 13 55 15 52 16 49 19 20 27 21 27 48 22 28 23 24 23 25 26 29 29 32 31 32 33 34 35 36 39 36 37 38 40 41 43 44 47 45 46 61 78 50 51 52 53 54 62 86 56 57 58 59 60 62 63 64 65 66 67 68 69 70 71 72 73 74 75 74 76 77 79 80 81 82 83 84 85 86 87 88 87 89 90 2.02 2.0751 2.0837 2.0659 2.0334 1.3495 1.3523 1.3961 1.4586 1.3966 1.4599 1.3997 1.09 1.4007 1.0903 1.0911 1.3006 1.4649 1.3317 1.4576 1.3027 1.4661 1.3317 1.4531 1.3694 1.4237 1.4346 1.361 1.3916 1.7292 1.0844 1.3767 1.3647 1.0908 1.4334 1.0888 1.0905 1.3908 1.3873 1.4137 1.4001 1.4123 1.3977 1.0896 1.3976 1.3957 1.4776 1.3953 1.0915 1.0886 1.2218 1.2196 1.0916 1.4027 1.0806 1.2216 1.5635 1.4688 1.296 1.097 1.1009 1.5437 1.0981 1.1026 2.071 3.3137 1.0997 1.0977 1.5492 1.1017 1.0991 1.0983 1.0962 1.5434 1.1031 1.098 1.5123 1.4019 1.4044 1.3979 1.0932 1.3958 1.0918 1.3963 1.0925 1.399 1.0924 1.0923 1.0918 1.4488 1.4107 1.4093 1.3912 1.0921 1.391 1.0883 1.3997 1.0917 1.4 1.0915 1.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 11 11 11 14 14 29 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 12 4 4 11 12 1 1 15 3 3 14 15 19 19 20 21 21 27 17 17 22 17 17 23 18 18 23 20 20 21 17 17 18 19 19 29 1 1 27 1 1 31 30 30 33 28 28 30 31 31 36 32 32 36 33 33 35 33 33 40 43 43 44 42 42 45 44 44 61 16 16 16 50 50 51 14 14 14 49 49 53 52 52 62 13 13 13 56 56 57 11 11 11 55 55 59 46 46 46 62 62 63 53 61 61 61 65 65 66 64 64 68 67 67 70 67 67 72 68 68 74 69 69 74 70 70 72 46 46 79 78 78 81 80 80 83 80 80 85 81 81 87 82 82 87 83 83 85 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 36 36 36 39 39 39 42 42 42 44 44 44 46 46 46 49 49 49 49 49 49 52 52 52 52 52 52 53 53 53 55 55 55 55 55 55 58 58 58 58 58 58 61 61 61 61 61 61 62 64 64 64 64 64 64 67 67 67 68 68 68 69 69 69 70 70 70 72 72 72 74 74 74 78 78 78 80 80 80 81 81 81 82 82 82 83 83 83 85 85 85 87 87 87 11 14 30 14 29 30 29 30 30 3 4 4 5 15 15 6 12 12 7 8 8 7 9 9 6 10 10 12 58 58 11 13 13 55 15 52 52 14 16 16 49 20 27 27 27 48 48 22 28 28 23 24 24 23 25 25 21 26 26 18 29 29 29 32 32 27 28 28 31 32 32 33 34 34 30 35 35 36 39 39 36 37 37 35 38 38 40 41 41 44 47 47 45 46 46 61 78 78 50 51 52 51 52 52 49 53 54 53 54 54 62 86 86 56 57 58 57 58 58 55 59 60 59 60 60 62 63 64 63 64 64 61 65 66 67 66 67 67 68 69 69 70 71 71 72 73 73 74 75 75 74 76 76 72 77 77 79 80 80 81 82 82 83 84 84 85 86 86 87 88 88 87 89 89 85 90 90 77.266 77.2373 93.3241 154.0563 107.6876 92.7957 96.9305 83.9686 78.6342 119.5311 119.4174 121.0494 121.1029 109.8479 128.9346 121.0257 109.8314 129.1214 118.2431 119.9911 121.7639 118.2056 120.0458 121.7475 120.3662 119.841 119.7908 114.2613 137.6281 107.7612 119.1984 123.1897 117.5788 106.5941 113.7892 136.9863 107.1081 119.467 122.7734 117.3418 106.3912 133.9691 105.8681 120.1427 121.2267 119.9555 118.4488 129.7635 106.6492 123.5758 119.4018 118.4731 122.1178 120.7748 118.46 120.663 119.5194 121.0942 119.2562 117.3621 111.2753 130.8636 113.8966 128.7995 117.2096 144.8069 112.0835 101.8815 127.9343 115.2494 116.281 120.1114 122.1596 117.7254 112.7178 123.3515 123.9089 122.7334 118.6425 118.6218 118.6583 121.7152 119.6208 118.2999 119.6711 122.0274 117.4535 117.6378 124.9084 113.6243 115.4632 121.1979 131.1818 114.4842 114.1302 114.4986 119.3463 125.2207 108.0363 107.7195 103.8732 109.3857 114.3796 112.9967 102.8759 111.3926 108.6422 113.37 112.8317 107.6496 130.9409 158.7565 35.9265 107.6046 107.8016 104.275 109.3254 113.3276 114.0563 103.241 108.8199 110.2331 113.2291 113.4146 107.7797 109.5788 103.0654 114.744 107.8242 110.9698 110.1938 131.1068 105.7696 110.9151 114.7332 105.9541 110.2362 108.8514 119.9101 121.3538 118.7288 120.8782 119.4258 119.696 120.4529 120.1025 119.4267 119.9556 119.8412 120.2031 120.3603 119.5949 120.0447 119.6224 120.2098 120.1677 114.3808 129.9869 115.5982 116.5721 124.1175 119.1078 120.5287 119.3372 120.1285 120.1651 120.4749 119.3075 119.7618 120.0442 120.1926 120.1729 119.7679 120.058 120.2141 119.9125 119.8698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A178 A179 A180 A181 2 53 2 53 1 86 1 86 29 82 29 82 11 11 11 11 -1 -1 -2 -2 184.9536 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 154.1668 171.7371 186.0013 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 11 11 14 14 30 30 2 2 14 14 29 29 30 30 2 2 11 11 29 29 30 30 11 11 14 14 30 30 2 2 11 11 14 14 29 29 1 1 4 4 1 1 3 3 2 2 15 15 2 2 5 5 2 2 12 12 2 2 6 6 3 3 8 8 4 4 9 9 1 1 58 58 1 1 1 12 12 12 4 11 12 12 12 1 1 52 52 1 1 1 15 15 15 3 14 15 15 15 20 20 27 27 19 19 27 27 19 19 20 20 27 27 48 48 21 21 48 48 17 17 22 22 17 17 24 24 18 18 25 25 17 17 18 18 19 19 32 32 19 19 29 29 1 1 32 32 1 1 31 31 30 30 34 34 28 28 30 30 31 31 39 39 31 31 36 36 32 32 37 37 43 43 47 47 42 42 45 45 44 44 44 78 78 78 44 44 61 61 16 16 16 50 50 50 51 51 51 14 14 49 49 54 54 52 86 52 52 62 62 13 13 13 56 56 56 57 57 57 46 63 64 46 46 46 62 62 62 63 63 63 61 61 65 65 66 66 64 64 69 69 64 64 68 68 67 67 71 71 67 67 73 73 68 68 75 75 69 69 76 76 46 46 79 79 78 78 82 82 78 78 81 81 80 80 84 84 80 80 86 86 81 81 88 88 82 82 89 89 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 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 35 35 35 35 42 42 42 42 44 44 44 44 46 46 46 46 46 46 46 46 46 46 49 49 49 49 49 49 49 49 49 52 52 52 52 52 52 53 53 53 53 53 53 55 55 55 55 55 55 55 55 55 61 61 61 61 61 61 61 61 61 61 61 61 64 64 64 64 64 64 67 67 67 67 67 67 67 67 68 68 68 68 69 69 69 69 70 70 70 70 72 72 72 72 78 78 78 78 80 80 80 80 80 80 80 80 81 81 81 81 82 82 82 82 83 83 83 83 85 85 85 85 2 2 2 2 2 2 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 29 29 29 29 29 29 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 5 5 5 5 15 15 15 15 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 12 12 12 12 58 58 58 58 58 58 13 13 55 55 55 15 15 15 15 52 52 52 52 52 52 16 16 49 49 49 19 19 19 19 20 20 20 20 27 27 27 27 21 21 21 21 27 27 27 27 28 28 28 28 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 32 32 32 32 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 36 36 36 36 39 39 39 39 36 36 36 36 44 44 44 44 46 46 46 46 61 61 61 61 61 61 78 78 78 78 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 62 62 82 82 82 82 58 58 58 58 58 58 58 58 58 62 62 62 64 64 64 64 64 64 64 64 64 67 67 67 67 67 67 68 68 68 68 69 69 69 69 70 70 70 70 72 72 72 72 74 74 74 74 74 74 74 74 80 80 80 80 81 81 81 81 82 82 82 82 83 83 83 83 85 85 85 85 87 87 87 87 87 87 87 87 3 4 3 4 3 4 12 58 12 58 12 58 12 58 15 52 15 52 15 52 15 52 27 28 27 28 27 28 31 32 31 32 31 32 31 32 5 15 5 15 6 12 6 12 7 8 7 8 14 16 14 16 7 9 7 9 11 13 11 13 6 10 6 10 5 10 5 10 4 13 4 13 55 59 60 55 59 60 55 55 56 57 58 3 16 3 16 49 53 54 49 53 54 49 49 50 51 52 22 28 22 28 23 24 23 24 18 29 18 29 23 25 23 25 17 29 17 29 29 32 29 32 21 26 21 26 20 26 20 26 1 28 1 28 1 27 1 27 30 35 30 35 33 34 33 34 28 35 28 35 36 39 36 39 36 37 36 37 35 38 35 38 40 41 40 41 33 38 33 38 45 46 45 46 61 78 61 78 62 63 64 62 63 64 79 80 79 80 14 53 54 14 53 54 14 53 54 62 86 62 86 62 86 61 61 80 85 80 85 11 59 60 11 59 60 11 59 60 53 53 53 65 66 67 65 66 67 65 66 67 68 69 68 69 68 69 70 71 70 71 72 73 72 73 74 75 74 75 74 76 74 76 72 77 72 77 70 77 70 77 81 82 81 82 83 84 83 84 85 86 85 86 87 88 87 88 87 89 87 89 85 90 85 90 83 90 83 90 -178.3991 1.0814 -3.2348 176.2457 -86.2808 93.1998 -0.0785 172.0414 -10.9104 161.2095 -171.8157 0.3043 -92.8574 79.2625 1.5679 -159.1282 12.401 -148.2951 174.1029 13.4068 96.3701 -64.326 -88.7295 107.3632 99.5597 -64.3476 -178.0485 18.0441 -11.6822 159.539 65.7131 -123.0656 -88.4643 82.7569 173.1982 -15.5806 -179.5412 4.0198 0.9869 -175.452 179.8062 -1.7309 -0.7214 177.7416 -0.5066 179.9893 175.186 -4.318 -2.5697 169.8095 -178.6492 -6.2701 -0.0096 179.6238 -178.1458 1.4876 1.6632 -176.1937 179.9654 2.1085 -0.2213 -179.6981 179.2735 -0.2033 0.4704 179.9475 -179.1564 0.3206 -0.8542 177.1224 -175.2865 2.6901 -178.6042 -58.0561 59.9419 -6.1458 114.4022 -127.5997 -179.7117 2.399 114.6127 -127.5775 -6.0122 0.0752 -172.7135 166.4273 -6.3613 174.7583 -63.4687 54.9441 13.2095 134.9825 -106.6048 -176.7408 -4.2094 133.9694 -107.9634 12.1275 1.8153 -176.9632 -179.8797 1.3418 -176.4569 2.5851 5.4285 -175.5296 167.5822 -5.1984 -13.8284 173.3911 -3.0235 -179.3731 169.8947 -6.4549 12.5811 -176.3268 -160.441 10.6512 2.9576 -173.3684 -175.9154 7.7585 4.4039 -179.7761 -174.6018 1.2182 -5.8555 178.2471 170.4135 -5.4839 -158.2002 6.5826 30.2865 -164.9308 164.7106 -5.8937 -18.5085 170.8872 -178.0285 3.6129 5.7486 -172.6099 170.6773 -8.6178 -0.4667 -179.7618 10.2966 -171.3556 -177.4187 0.9292 -0.2805 -179.732 179.0453 -0.4062 177.5588 -1.5661 -0.6168 -179.7417 0.6113 -179.8383 -179.937 -0.3866 -0.5449 179.3016 179.9806 -0.1728 -0.1684 -179.7076 178.9752 -0.564 -22.9793 162.5984 -167.4155 18.1622 155.7126 -34.7732 -19.6898 149.8243 -111.3122 3.2736 123.0854 79.8851 -165.5292 -45.7174 -5.3467 172.4052 162.9573 -19.2908 -15.1852 -135.6083 101.6878 -132.7062 106.8707 -15.8332 101.2629 -19.1601 -141.864 -53.2029 -9.8497 62.2645 105.6178 -172.2096 -128.8563 14.7078 -140.2092 -7.0978 159.4146 67.7602 -125.7273 7.2756 -110.2169 126.5547 -109.4416 133.0659 9.8375 124.6013 7.1088 -116.1196 76.5052 -34.988 -155.7551 -155.6108 89.9526 -33.8882 79.5141 -34.9225 -158.7633 -39.8424 -154.279 81.8801 126.349 -52.6593 -114.3946 66.5971 1.4175 -177.5909 -179.5457 0.4486 -0.5114 179.4828 179.297 0.8455 0.2773 -178.1743 0.4251 -179.462 -179.5692 0.5437 0.042 179.9884 178.5039 -1.5497 -0.0968 -179.9931 179.7898 -0.1064 -0.1343 179.762 179.9195 -0.1842 161.0395 -24.1936 -21.231 153.5359 177.5899 -3.2633 2.5479 -178.3053 -176.0432 1.3054 -1.4005 175.9482 -1.7245 178.6985 179.1355 -0.4415 -0.5517 179.0606 -177.9312 1.6811 -0.2596 -179.5596 179.3168 0.0168 1.4004 -179.2993 -178.2108 1.0896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00016 0.00051 0.00057 0.00144 0.00222 0.00270 0.00280 0.00331 0.00367 0.00412 0.00491 0.00567 0.00687 0.00771 0.00774 0.00849 0.00866 0.00949 0.00997 0.01128 0.01174 0.01271 0.01362 0.01426 0.01509 0.01589 0.01601 0.01697 0.01702 0.01721 0.01735 0.01791 0.01803 0.01815 0.01829 0.01851 0.01863 0.01896 0.01903 0.01967 0.02041 0.02081 0.02139 0.02146 0.02175 0.02180 0.02197 0.02211 0.02274 0.02312 0.02387 0.02445 0.02507 0.02518 0.02576 0.02603 0.02606 0.02636 0.02722 0.02743 0.02854 0.02899 0.02924 0.02944 0.02960 0.02962 0.03025 0.03072 0.03221 0.03316 0.03452 0.03666 0.03897 0.04017 0.04082 0.04251 0.04366 0.04377 0.04523 0.04637 0.04746 0.04802 0.04860 0.05073 0.05168 0.05859 0.05974 0.06185 0.06606 0.06791 0.06980 0.07185 0.07697 0.07981 0.08308 0.08495 0.08978 0.09067 0.09249 0.09520 0.10038 0.10325 0.10391 0.10560 0.10615 0.10656 0.10860 0.10900 0.10962 0.11052 0.11273 0.11326 0.11460 0.11516 0.11529 0.11599 0.11706 0.11856 0.11951 0.11985 0.12033 0.12183 0.12249 0.12385 0.12437 0.12741 0.12847 0.12991 0.13087 0.13591 0.13921 0.14173 0.15133 0.16201 0.16320 0.17002 0.17429 0.17649 0.18046 0.18085 0.18373 0.18723 0.18915 0.18952 0.19276 0.19315 0.19468 0.19541 0.19709 0.19911 0.19929 0.20056 0.20586 0.20626 0.21088 0.21319 0.21525 0.21690 0.21896 0.22874 0.22974 0.23830 0.23887 0.24041 0.24538 0.24984 0.25195 0.25302 0.26490 0.26845 0.28225 0.28364 0.28456 0.28496 0.29613 0.29767 0.30173 0.31477 0.31695 0.31928 0.32480 0.32956 0.33064 0.33152 0.33343 0.33549 0.33656 0.33789 0.33954 0.34060 0.34170 0.34294 0.34438 0.34622 0.34711 0.34831 0.35182 0.35304 0.35582 0.35621 0.35729 0.35882 0.35898 0.35906 0.35999 0.36037 0.36100 0.36117 0.36142 0.36221 0.36302 0.36371 0.36483 0.36537 0.36601 0.36720 0.36764 0.36862 0.37021 0.37163 0.37525 0.38092 0.38433 0.38616 0.38787 0.39177 0.39858 0.40340 0.41118 0.41282 0.41419 0.41951 0.42526 0.42593 0.42662 0.42751 0.43648 0.44771 0.45833 0.46248 0.46452 0.46574 0.47113 0.47347 0.47459 0.47575 0.47745 0.50100 0.51007 0.51327 0.51820 0.51953 0.52075 0.52486 0.53026 0.53462 0.54703 0.62669 0.64229 0.71266 0.79380 0.81897 2.02999 3.45576 Angle between quadratic step and forces= 87.86 degrees. 1 2 3 0.00078416 0.00000140 0.00000000 0.00000019 0.00000008 0.00000008 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 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 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 3.81728 3.92144 3.93753 3.90395 3.84252 2.55024 2.55550 2.63819 2.75628 2.63921 2.75888 2.64511 2.05989 2.64696 2.06041 2.06194 2.45776 2.76818 2.51660 2.75441 2.46177 2.77053 2.51658 2.74602 2.58772 2.69039 2.71097 2.57194 2.62972 3.26780 2.04915 2.60163 2.57900 2.06139 2.70873 2.05749 2.06072 2.62814 2.62164 2.67146 2.64574 2.66882 2.64134 2.05899 2.64099 2.63754 2.79221 2.63670 2.06263 2.05707 2.30878 2.30469 2.06277 2.65080 2.04201 2.30854 2.95457 2.77568 2.44913 2.07300 2.08044 2.91709 2.07515 2.08356 3.91354 6.26198 2.07806 2.07428 2.92760 2.08184 2.07694 2.07557 2.07148 2.91668 2.08455 2.07490 2.85776 2.64929 2.65400 2.64169 2.06590 2.63764 2.06319 2.63872 2.06455 2.64364 2.06430 2.06418 2.06318 2.73793 2.66579 2.66317 2.62897 2.06368 2.62854 2.05664 2.64501 2.06297 2.64560 2.06258 2.06417 1.34855 1.34805 1.62881 2.68879 1.87950 1.61959 1.69176 1.46553 1.37243 2.08621 2.08423 2.11271 2.11364 1.91721 2.25033 2.11230 1.91692 2.25359 2.06373 2.09424 2.12518 2.06308 2.09519 2.12490 2.10079 2.09162 2.09074 1.99424 2.40206 1.88079 2.08041 2.15007 2.05214 1.86042 1.98600 2.39086 1.86939 2.08509 2.14280 2.04800 1.85688 2.33820 1.84775 2.09689 2.11580 2.09362 2.06732 2.26480 1.86138 2.15681 2.08395 2.06775 2.13136 2.10792 2.06752 2.10597 2.08601 2.11349 2.08141 2.04836 1.94212 2.28400 1.98787 2.24798 2.04569 2.52736 1.95623 1.77817 2.23288 2.01148 2.02949 2.09634 2.13209 2.05470 1.96730 2.15289 2.16262 2.14210 2.07070 2.07034 2.07098 2.12433 2.08778 2.06472 2.08865 2.12978 2.04995 2.05317 2.18006 1.98312 2.01521 2.11530 2.28956 1.99813 1.99195 1.99838 2.08299 2.18551 1.88559 1.88006 1.81293 1.90914 1.99630 1.97216 1.79552 1.94417 1.89616 1.97868 1.96928 1.87884 2.28535 2.77082 0.62704 1.87806 1.88149 1.81994 1.90809 1.97794 1.99066 1.80190 1.89927 1.92393 1.97622 1.97946 1.88111 1.91251 1.79883 2.00266 1.88189 1.93679 1.92324 2.28825 1.84603 1.93583 2.00247 1.84925 1.92399 1.89982 2.09283 2.11802 2.07221 2.10972 2.08437 2.08909 2.10230 2.09618 2.08439 2.09362 2.09162 2.09794 2.10068 2.08733 2.09518 2.08781 2.09806 2.09732 1.99632 2.26870 2.01757 2.03457 2.16626 2.07882 2.10362 2.08283 2.09664 2.09728 2.10268 2.08231 2.09024 2.09517 2.09776 2.09741 2.09034 2.09541 2.09813 2.09287 2.09212 3.22805 2.69072 2.99738 3.24633 -3.11365 0.01887 -0.05646 3.07607 -1.50588 1.62664 -0.00137 3.00269 -0.19042 2.81364 -2.99875 0.00531 -1.62067 1.38339 0.02736 -2.77731 0.21644 -2.58824 3.03867 0.23399 1.68198 -1.12270 -1.54862 1.87384 1.73764 -1.12308 -3.10753 0.31493 -0.20389 2.78448 1.14691 -2.14790 -1.54399 1.44438 3.02288 -0.27193 -3.13359 0.07016 0.01723 -3.06221 3.13821 -0.03021 -0.01259 3.10218 -0.00884 3.14141 3.05757 -0.07536 -0.04485 2.96373 -3.11802 -0.10943 -0.00017 3.13503 -3.10923 0.02596 0.02903 -3.07516 3.14099 0.03680 -0.00386 -3.13632 3.12891 -0.00355 0.00821 3.14068 -3.12687 0.00560 -0.01491 3.09137 -3.05933 0.04695 -3.11723 -1.01327 1.04618 -0.10727 1.99669 -2.22704 -3.13656 0.04187 2.00037 -2.22665 -0.10493 0.00131 -3.01442 2.90471 -0.11102 3.05011 -1.10774 0.95895 0.23055 2.35589 -1.86060 -3.08471 -0.07347 2.33821 -1.88432 0.21166 0.03168 -3.08859 -3.13949 0.02342 -3.07975 0.04512 0.09474 -3.06357 2.92486 -0.09073 -0.24135 3.02624 -0.05277 -3.13065 2.96522 -0.11266 0.21958 -3.07748 -2.80022 0.18590 0.05162 -3.02585 -3.07030 0.13541 0.07686 -3.13769 -3.04738 0.02126 -0.10220 3.11100 2.97428 -0.09571 -2.76111 0.11489 0.52860 -2.87858 2.87474 -0.10286 -0.32303 2.98254 -3.10718 0.06306 0.10033 -3.01261 2.97888 -0.15041 -0.00815 -3.13743 0.17971 -2.99072 -3.09654 0.01622 -0.00489 -3.13692 3.12493 -0.00709 3.09899 -0.02733 -0.01076 -3.13708 0.01067 -3.13877 -3.14049 -0.00675 -0.00951 3.12940 3.14125 -0.00302 -0.00294 -3.13649 3.12371 -0.00984 -0.40106 2.83788 -2.92195 0.31699 2.71770 -0.60691 -0.34365 2.61493 -1.94276 0.05714 2.14824 1.39426 -2.88903 -0.79792 -0.09332 3.00904 2.84414 -0.33669 -0.26503 -2.36681 1.77479 -2.31616 1.86525 -0.27634 1.76737 -0.33441 -2.47599 -0.92857 -0.17191 1.08672 1.84338 -3.00562 -2.24897 0.25670 -2.44711 -0.12388 2.78231 1.18264 -2.19436 0.12698 -1.92365 2.20880 -1.91012 2.32244 0.17170 2.17470 0.12407 -2.02667 1.33527 -0.61065 -2.71844 -2.71592 1.56997 -0.59146 1.38778 -0.60951 -2.77094 -0.69538 -2.69268 1.42908 2.20521 -0.91908 -1.99656 1.16234 0.02474 -3.09955 -3.13366 0.00783 -0.00893 3.13257 3.12932 0.01476 0.00484 -3.10973 0.00742 -3.13220 -3.13407 0.00949 0.00073 3.14139 3.11548 -0.02705 -0.00169 -3.14147 3.13792 -0.00186 -0.00234 3.13744 3.14019 -0.00321 2.81067 -0.42226 -0.37055 2.67971 3.09953 -0.05696 0.04447 -3.11201 -3.07253 0.02278 -0.02444 3.07087 -0.03010 3.11888 3.12650 -0.00771 -0.00963 3.12520 -3.10549 0.02934 -0.00453 -3.13391 3.12967 0.00029 0.02444 -3.12936 -3.11036 0.01902 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 0.00000 -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 -0.00000 -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 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 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0.01067 -3.13877 -3.14049 -0.00675 -0.00952 3.12939 3.14125 -0.00302 -0.00294 -3.13649 3.12371 -0.00984 -0.40101 2.83796 -2.92181 0.31716 2.71809 -0.60646 -0.34324 2.61540 -1.94269 0.05719 2.14830 1.39426 -2.88904 -0.79793 -0.09338 3.00893 2.84415 -0.33673 -0.26493 -2.36665 1.77490 -2.31606 1.86540 -0.27622 1.76748 -0.33424 -2.47587 -0.92959 -0.17248 1.08567 1.84279 -3.00664 -2.24952 0.25910 -2.44560 -0.12354 2.78237 1.18278 -2.19450 0.12721 -1.92340 2.20904 -1.90987 2.32270 0.17195 2.17495 0.12433 -2.02641 1.33356 -0.61235 -2.72014 -2.71604 1.56983 -0.59160 1.38764 -0.60968 -2.77111 -0.69551 -2.69283 1.42892 2.20517 -0.91908 -1.99662 1.16231 0.02471 -3.09954 -3.13363 0.00788 -0.00893 3.13258 3.12929 0.01471 0.00484 -3.10974 0.00742 -3.13220 -3.13409 0.00948 0.00073 3.14139 3.11549 -0.02704 -0.00169 -3.14147 3.13792 -0.00186 -0.00234 3.13744 3.14019 -0.00321 2.81039 -0.42257 -0.37088 2.67935 3.09948 -0.05700 0.04445 -3.11203 -3.07245 0.02289 -0.02439 3.07095 -0.03012 3.11886 3.12647 -0.00772 -0.00968 3.12517 -3.10555 0.02930 -0.00450 -3.13388 3.12969 0.00030 0.02445 -3.12935 -3.11038 0.01901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.004472 0.000784 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.589946e-09 def2SVP (5D, 7F) 1025 A 966 A 966 1672 1025 201 201 8740.5961984388 90 90 90 1.00e+00 60 T 0.0764820 0.0413783 0.0355681 1 -2896.09803896 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 44. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. There are 273 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 270 vectors produced by pass 0 Test12= 1.54D-13 1.00D-09 XBig12= 1.11D+03 1.04D+01. AX will form 96 AO Fock derivatives at one time. 270 vectors produced by pass 1 Test12= 1.54D-13 1.00D-09 XBig12= 4.42D+02 4.23D+00. 270 vectors produced by pass 2 Test12= 1.54D-13 1.00D-09 XBig12= 5.53D+00 2.22D-01. 270 vectors produced by pass 3 Test12= 1.54D-13 1.00D-09 XBig12= 3.75D-02 1.55D-02. 270 vectors produced by pass 4 Test12= 1.54D-13 1.00D-09 XBig12= 1.23D-04 7.11D-04. 255 vectors produced by pass 5 Test12= 1.54D-13 1.00D-09 XBig12= 1.79D-07 2.71D-05. 72 vectors produced by pass 6 Test12= 1.54D-13 1.00D-09 XBig12= 2.13D-10 9.18D-07. 3 vectors produced by pass 7 Test12= 1.54D-13 1.00D-09 XBig12= 2.17D-13 3.36D-08. 2 vectors produced by pass 8 Test12= 1.54D-13 1.00D-09 XBig12= 2.22D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.21D-14 Solved reduced A of dimension 1682 with 273 vectors. Isotropic polarizability for W= 0.000000 583.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.81804 1.82044 1.82697 1.83184 1.83702 1.83876 1.84141 1.84254 1.84657 1.84861 1.85058 1.85172 1.85908 1.86359 1.86558 1.86871 1.87216 1.87553 1.87852 1.88203 1.88329 1.88732 1.89016 1.89351 1.89881 1.90170 1.90812 1.91111 1.91268 1.91641 1.91843 1.92170 1.92334 1.93267 1.93598 1.94437 1.95392 1.95420 1.96397 1.97060 1.97258 1.97497 1.97668 1.98087 1.98550 1.98956 1.99159 1.99358 1.99806 2.00964 2.01674 2.02072 2.02255 2.02443 2.02927 2.03728 2.04289 2.04516 2.05167 2.05380 2.06743 2.06853 2.07353 2.08155 2.08382 2.08451 2.08689 2.08857 2.09761 2.10404 2.10894 2.11095 2.12405 2.12600 2.13633 2.14111 2.14741 2.15470 2.16896 2.17634 2.18167 2.18417 2.18585 2.18724 2.19316 2.19419 2.19674 2.20471 2.20547 2.21272 2.21421 2.21516 2.22360 2.22442 2.22967 2.23044 2.23308 2.24028 2.24163 2.24712 2.25048 2.25446 2.26206 2.26645 2.27719 2.28286 2.28942 2.28968 2.29650 2.30019 2.30131 2.31026 2.31492 2.31711 2.32187 2.32446 2.33524 2.33651 2.34295 2.35532 2.35854 2.38039 2.38937 2.39847 2.40536 2.40691 2.42044 2.42288 2.43085 2.43488 2.44150 2.44568 2.45059 2.45488 2.47646 2.48809 2.49216 2.49657 2.50178 2.50329 2.50919 2.51196 2.51738 2.52481 2.53340 2.54099 2.54495 2.54830 2.55089 2.55174 2.55800 2.55994 2.56944 2.57332 2.57649 2.57750 2.58235 2.58515 2.59553 2.60018 2.60074 2.60976 2.61130 2.61558 2.61813 2.62631 2.63479 2.63832 2.64083 2.64674 2.64745 2.64999 2.65084 2.65561 2.66070 2.66932 2.67186 2.68421 2.68723 2.69288 2.70774 2.70922 2.71582 2.72752 2.73245 2.74222 2.74550 2.75256 2.75626 2.75870 2.76729 2.78086 2.78388 2.79061 2.79167 2.79878 2.81183 2.81438 2.81990 2.83038 2.83696 2.84021 2.85595 2.86098 2.86707 2.87086 2.87450 2.88332 2.88884 2.89298 2.89413 2.90720 2.91760 2.93379 2.93865 2.94336 2.94857 2.95550 2.96604 2.97556 2.98051 2.99274 2.99461 2.99960 3.00915 3.01090 3.03683 3.04423 3.04558 3.04751 3.05552 3.08644 3.11200 3.13127 3.16169 3.17823 3.18192 3.19248 3.22172 3.23440 3.25015 3.25835 3.28237 3.29207 3.35550 3.35997 3.36702 3.47058 3.47237 3.51446 3.52527 3.52662 3.54587 3.57549 3.61342 3.71745 3.72624 45.32198 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 Ru N C C C C C H H H N C O N C O C C C C C H C H H H N N C C C C C H C C H H N O O C H C O N H Cl C H H C H H C H H C H H C H H C H H C C C C H C H C H H H C H C C C C H C H C H H H -0.012618 -0.226175 0.157554 0.102390 0.002133 0.002702 0.079385 0.018342 0.019703 0.024723 -0.293097 0.222777 -0.289586 -0.325146 0.255437 -0.286755 0.133344 0.076495 0.009640 0.017798 0.049560 0.023701 0.047222 0.008528 0.009562 0.011275 -0.193097 -0.141092 0.147604 0.069091 -0.139431 0.161005 0.214555 -0.000141 -0.062282 -0.048461 -0.024422 0.011476 0.227838 -0.241771 -0.231941 -0.047471 0.049902 0.183422 -0.272605 -0.202777 -0.002521 -0.032318 0.210951 0.055593 0.040086 0.111450 0.026527 0.066402 0.200242 0.049209 0.056687 0.126427 0.066419 0.042104 0.075203 0.045587 0.066574 0.121922 0.039624 0.002985 -0.078487 -0.006960 -0.004263 0.014998 -0.021776 0.015833 -0.006596 0.024579 -0.006977 -0.000563 0.000582 0.137909 0.051479 0.052066 0.003584 0.020755 0.023175 0.010050 0.030792 -0.017296 0.035477 0.019546 0.010865 0.023776 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 11 12 13 14 15 16 17 18 19 20 21 23 27 28 29 30 31 32 33 35 36 39 40 41 42 44 45 46 48 49 52 55 58 61 64 67 68 69 70 72 74 78 80 81 82 83 85 87 Ru N C C C C C N C O N C O C C C C C C N N C C C C C C C N O O C C O N Cl C C C C C C C C C C C C C C C C C C C -0.012618 -0.226175 0.157554 0.102390 0.020476 0.022405 0.104109 -0.293097 0.222777 -0.289586 -0.325146 0.255437 -0.286755 0.133344 0.076495 0.033341 0.026325 0.059122 0.058496 -0.193097 -0.141092 0.147604 0.069091 -0.139572 0.161005 0.214555 -0.086703 -0.036985 0.227838 -0.241771 -0.231941 -0.000091 0.183422 -0.272605 -0.202777 -0.032318 0.306630 0.204379 0.306139 0.234951 0.187363 0.164531 -0.078487 -0.028737 -0.010859 0.008022 0.015270 0.025161 0.189389 0.052066 0.013634 0.003459 0.042721 0.041658 0.059253 1.00000 692.529 -105.507 606.092 -40.141 -53.090 451.179 1069.988 -251.297 1134.658 -102.616 -121.093 851.448 -4.1632 -0.8737 -0.0013 -0.0007 -0.0005 2.2508 9.2784 15.1344 18.0660 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2766 15.1210 18.0649 25.2874 28.9578 31.9691 40.2144 42.5339 45.0771 46.7513 54.3921 59.3652 65.9262 69.8796 72.3563 76.4202 85.1266 98.5442 108.7707 115.5619 118.5789 128.2595 130.5493 142.8055 152.7456 156.4596 166.6891 166.7935 180.0761 183.4964 192.0149 201.9929 211.0548 219.4469 228.6983 232.6939 248.9932 257.9298 268.8450 279.3525 283.4461 291.8235 299.4943 313.8738 326.4867 328.7262 332.9785 347.8309 357.1467 358.9022 371.5322 374.2433 380.6518 395.8505 413.5306 420.8218 421.8112 438.4715 443.6773 469.7935 488.1786 495.9722 496.3195 503.0433 510.4399 519.4068 522.2537 525.6485 546.7485 561.1070 565.0692 566.1860 576.0298 595.1052 606.4958 619.9058 632.3552 634.8647 639.4602 658.9610 663.2219 673.2027 676.5951 688.4094 698.9141 704.9879 722.1159 723.7756 728.5793 730.0742 735.0853 740.4884 745.4887 758.9777 761.2625 766.1851 772.1852 773.3474 775.4196 779.6678 783.3457 792.5047 797.5374 829.9827 835.2561 841.9457 847.0535 848.8738 860.1833 860.6273 869.4631 870.3990 888.1572 897.5766 901.8663 935.2707 938.7323 939.1004 943.0270 945.5433 953.4177 960.3904 964.3448 970.8766 982.1778 984.4564 988.6440 997.2424 998.1645 1001.8126 1006.1315 1009.3013 1010.0309 1013.4848 1018.4402 1020.2768 1020.3893 1035.2283 1043.5878 1043.6332 1051.3091 1055.5657 1056.1293 1059.7370 1060.8566 1069.2245 1070.7949 1073.9457 1088.0027 1098.7228 1113.9857 1115.4674 1116.4359 1116.9558 1129.5767 1147.6383 1156.6259 1162.6112 1173.7358 1180.1507 1182.9508 1194.7673 1199.0505 1200.6420 1205.5905 1206.0459 1206.4860 1218.5371 1219.6814 1224.7402 1230.0270 1233.7417 1237.8820 1245.5968 1255.8874 1261.7302 1267.3753 1294.8544 1301.8079 1306.6223 1322.8257 1338.9600 1343.3160 1349.0686 1365.1653 1365.8046 1367.2297 1377.0954 1378.9224 1383.9947 1390.2314 1392.4007 1411.1256 1416.3470 1420.0554 1426.9106 1441.5682 1443.1529 1459.2756 1465.1934 1465.4918 1467.7955 1476.5835 1478.7057 1484.5649 1486.1577 1488.9226 1497.8831 1503.6559 1516.9112 1529.3383 1533.2014 1535.2689 1566.2042 1586.7293 1613.5789 1623.8747 1624.7718 1631.4537 1632.6923 1643.5642 1646.1603 1658.9239 1666.0123 1668.1639 1691.0775 1697.2900 1698.8143 1774.9859 3049.0694 3055.2108 3064.0606 3072.3858 3083.7789 3086.9706 3114.0893 3120.3473 3120.8617 3149.4563 3153.3090 3154.9922 3167.2829 3171.0883 3183.4116 3190.3635 3191.1133 3192.8848 3196.2881 3199.0358 3204.1993 3206.1488 3206.2126 3208.0407 3210.4203 3213.0087 3218.1264 3221.6053 3225.9334 3230.4356 3232.2721 3235.2426 3242.8206 3295.0294 3326.0568 6.0711 6.7542 6.1937 7.4083 6.0919 6.7748 8.0364 6.0262 6.8387 6.6782 4.4580 4.3180 4.3600 5.7103 5.7057 4.0337 2.6984 5.3058 6.1740 4.3915 5.1103 4.9508 6.1735 5.7781 7.2849 5.1739 5.0933 5.1387 2.6735 5.1644 5.1812 6.6560 5.8265 5.6666 6.2315 6.0316 7.4535 7.6552 4.4979 5.4104 6.6452 6.1547 6.2296 8.6706 2.2194 2.7948 7.1632 8.5850 6.3601 5.1836 7.1152 6.3807 8.7467 3.5397 2.8432 7.4277 2.9644 3.5151 4.7025 4.0328 6.7661 3.3828 7.4937 3.2556 3.2879 4.7209 3.5160 4.5685 7.0449 4.9391 4.6598 4.6664 4.0458 5.3562 3.4550 4.4603 5.3877 6.3342 5.0114 5.1759 7.5029 1.7089 2.0862 5.1724 6.5848 1.7499 4.3066 1.9703 2.8296 3.0936 2.5661 3.1852 3.4844 4.4530 1.5990 7.1954 1.8281 2.6547 4.7391 2.6392 5.2712 3.2301 1.7943 2.7245 1.8679 1.7706 1.6536 1.2347 1.5688 1.4540 1.2587 5.3850 1.4142 9.4060 2.4920 6.5759 1.6309 1.6676 1.4051 4.4524 1.3919 3.9245 1.9342 6.6130 1.4771 4.2135 1.3774 1.7702 3.5137 3.9912 1.5084 1.7332 4.6136 1.8464 4.5246 1.4468 3.5094 1.3550 2.9308 1.8194 2.1296 2.1619 3.1426 2.4424 3.5068 2.1500 2.0032 2.8847 1.5888 1.9136 1.5167 1.6727 1.6715 1.5192 1.8027 2.0832 1.1975 1.1726 1.0812 1.0801 2.7047 4.1939 1.1527 1.1533 1.1681 1.6147 1.7340 2.2872 1.3004 1.4808 2.1460 1.1296 1.3953 1.3902 1.7461 2.6895 1.9582 1.5212 1.5516 3.6707 3.2302 1.6006 1.4491 2.3342 1.7809 1.8137 1.9309 2.1429 4.7927 5.4131 3.1416 1.3775 5.1659 3.1349 5.9831 1.5520 2.5384 6.0943 1.1413 1.2206 2.6979 1.2189 1.1331 1.1449 1.6600 2.0607 2.1998 1.2219 4.1516 2.2671 2.4344 2.3991 3.9897 8.4244 7.0026 6.5433 6.1428 6.5868 5.5862 8.0995 5.8402 7.8820 5.8137 5.9303 8.3119 12.3533 7.2457 7.1499 10.4946 1.0691 1.0675 1.0636 1.0652 1.0623 1.0626 1.0978 1.1065 1.1003 1.1026 1.1118 1.1079 1.0671 1.0885 1.0881 1.0882 1.0922 1.0915 1.0909 1.0952 1.0895 1.0937 1.0997 1.0886 1.0906 1.0991 1.0905 1.0976 1.0945 1.0981 1.0938 1.0953 1.0943 1.0998 1.1025 0.0003 0.0009 0.0012 0.0028 0.0030 0.0041 0.0077 0.0064 0.0082 0.0086 0.0078 0.0090 0.0112 0.0164 0.0176 0.0139 0.0115 0.0304 0.0430 0.0346 0.0423 0.0480 0.0620 0.0694 0.1001 0.0746 0.0834 0.0842 0.0511 0.1025 0.1126 0.1600 0.1529 0.1608 0.1920 0.1924 0.2723 0.3001 0.1915 0.2488 0.3146 0.3088 0.3292 0.5033 0.1394 0.1779 0.4679 0.6120 0.4780 0.3934 0.5787 0.5265 0.7467 0.3268 0.2865 0.7750 0.3108 0.3982 0.5454 0.5244 0.9500 0.4903 1.0876 0.4854 0.5047 0.7504 0.5650 0.7437 1.2408 0.9162 0.8766 0.8813 0.7909 1.1176 0.7488 1.0099 1.2693 1.5042 1.2074 1.3242 1.9444 0.4563 0.5627 1.4442 1.8951 0.5124 1.3231 0.6081 0.8850 0.9715 0.8169 1.0290 1.1409 1.5113 0.5460 2.4887 0.6422 0.9354 1.6789 0.9453 1.9058 1.1953 0.6724 1.1058 0.7678 0.7395 0.6990 0.5242 0.6839 0.6345 0.5606 2.4036 0.6573 4.4648 1.1942 3.3891 0.8468 0.8665 0.7362 2.3453 0.7455 2.1327 1.0598 3.6726 0.8395 2.4060 0.7932 1.0372 2.0626 2.3601 0.8997 1.0403 2.7730 1.1174 2.7651 0.8874 2.1528 0.8556 1.8806 1.1676 1.3868 1.4192 2.0653 1.6161 2.3253 1.4482 1.3533 1.9602 1.1081 1.3610 1.1089 1.2263 1.2275 1.1167 1.3552 1.6165 0.9439 0.9338 0.8776 0.8863 2.2300 3.5272 0.9764 0.9796 1.0003 1.3838 1.4871 2.0009 1.1397 1.3087 1.9130 1.0130 1.2597 1.2708 1.6226 2.5226 1.8532 1.5028 1.5493 3.6923 3.3304 1.6907 1.5407 2.5029 1.9555 1.9934 2.1267 2.3944 5.3692 6.1090 3.5774 1.5736 6.0607 3.7052 7.1087 1.8618 3.1080 7.4782 1.4320 1.5438 3.4138 1.5472 1.4556 1.4749 2.1556 2.6816 2.8733 1.6152 5.5304 3.0735 3.3547 3.3228 5.5407 12.1755 10.3876 10.0376 9.5438 10.2449 8.7602 12.7208 9.2951 12.5844 9.4267 9.6980 13.6279 20.8142 12.2983 12.1574 19.4808 5.8559 5.8708 5.8836 5.9241 5.9520 5.9660 6.2723 6.3473 6.3140 6.4435 6.5137 6.4976 6.3068 6.4488 6.4971 6.5256 6.5532 6.5559 6.5663 6.6035 6.5908 6.6240 6.6607 6.6007 6.6225 6.6851 6.6540 6.7121 6.7109 6.7516 6.7329 6.7547 6.7798 7.0350 7.1863 0.3294 0.4670 0.4843 0.1913 0.4654 1.0074 0.1120 0.7697 3.2933 0.7367 0.1607 1.2584 0.3640 0.5313 1.2077 0.0143 0.1357 0.3432 0.5235 1.8299 2.8120 0.3485 0.3080 5.1574 3.4698 0.5400 3.8565 1.7288 1.2184 6.2660 0.5813 2.9508 2.5842 12.5370 10.9882 1.2003 0.2246 2.6814 4.3868 4.6272 1.0823 2.7894 7.2449 5.0878 2.1209 5.0401 3.4615 0.9738 0.7399 4.7483 1.2503 5.1645 11.7722 2.6582 1.1423 11.8876 1.2330 6.8534 0.7261 2.1757 8.0359 6.0930 6.5900 31.2281 26.2708 1.8707 2.7075 0.3015 1.3108 2.0993 3.4041 8.3929 4.1003 1.2663 12.5701 36.5206 3.3420 0.2586 10.0196 14.0678 1.9960 18.8826 40.2828 2.5226 5.6664 37.0441 2.9857 21.7890 10.0112 0.9683 12.0998 0.1841 16.7399 1.1933 44.4722 13.5253 20.7193 62.4734 6.2476 19.5030 4.3278 15.2143 47.6151 4.1199 1.2114 1.9078 11.9065 160.9911 2.0944 0.4264 1.8896 22.1096 2.9251 31.0497 11.1219 10.3322 11.1878 11.1479 0.0228 6.4363 5.4628 2.6813 2.9892 8.1028 2.1027 20.1275 2.0475 10.4603 83.0575 27.8404 0.4365 3.9277 106.2231 3.5660 8.3557 1.0558 6.4027 1.7484 14.3943 9.1936 0.3736 1.2358 20.1276 11.5980 9.2082 9.8776 1.8002 6.9578 2.7460 15.1685 5.4960 0.0941 0.4782 9.8490 49.4026 19.3798 7.2718 10.3881 0.1558 1.0430 125.8233 0.8520 3.5056 0.7708 0.4110 25.6686 12.0726 40.4271 0.3541 6.0933 2.3741 6.5137 51.4510 25.8102 10.0201 64.7411 24.4062 74.1608 22.8896 75.1364 38.5929 6.9371 19.2715 14.5825 1.4434 4.7812 7.5884 5.8065 28.9611 15.4273 16.2037 12.7358 399.6758 18.0909 109.8182 6.0182 232.7484 16.1625 7.9478 2.3410 22.6591 53.5299 5.7350 8.1351 14.0852 11.0730 11.3427 4.2799 58.5416 47.9372 0.6371 8.6831 212.1930 13.4008 0.2168 5.8080 5.2174 37.3886 5.5107 69.7204 2.5720 41.1396 61.6736 0.1986 3.3982 115.2196 38.4141 120.2370 284.4848 8.3320 6.0656 6.4238 25.0174 27.9211 11.0210 9.6043 3.1890 13.5137 11.9105 4.7767 7.7155 8.0209 5.4077 0.5382 0.2403 7.2084 6.1119 0.1604 3.8846 0.6678 0.7579 6.3843 0.7819 1.0983 1.1488 0.2540 1.1290 1.4558 2.4836 1.0189 2.7966 8.0674 11.0241 5.1755 0.01 0.00 -0.01 0.01 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