Gaussian 16 GINC-EXP-1-15 GFERNAN SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevC.01 23-Nov-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 43 43 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm 337.26130319999976 0 1 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;24;28;29;30;31;33;35;39;41;43;1;4;10;12;14;15;16;22;25;26;27;32;34;36;37;38;40;42/rA:43nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3449,1.7122,-.7637;-1.1166,.7562,-1.1575;.3018,1.786,.4467;.1592,2.72,1.2057;-.5328,-1.0602,.4627;-.9239,-2.3509,1.1003;-1.6728,-3.3141,.4082;-.546,-2.6164,2.4255;-2.0418,-4.506,1.0285;-1.952,-3.1408,-.6337;-.9217,-3.8054,3.047;.0317,-1.8752,2.9837;-1.6701,-4.7543,2.35;-2.6172,-5.2492,.4719;-.6292,-3.9901,4.0831;-1.9599,-5.689,2.8354;1.2754,.681,.7097;2.673,1.0526,1.0334;3.2606,2.1645,.4097;3.4385,.3092,1.9444;4.5817,2.5135,.6784;2.6826,2.7559,-.3049;4.7587,.6622,2.2148;5.3357,1.7633,1.5815;5.0248,3.3775,.1782;5.3377,.077,2.9329;6.3704,2.0402,1.796;-1.7553,.8963,-2.4981;-2.1849,-.2255,-3.2209;-1.9076,2.1708,-3.0629;-2.7532,-.0744,-4.4847;-2.057,-1.2283,-2.8075;-2.4805,2.3202,-4.3221;-1.5777,3.0429,-2.4951;-2.9046,1.1976,-5.0362;-3.0754,-.9565,-5.0424;-2.6012,3.3186,-4.7485;-3.3543,1.3154,-6.0248;.819,-.5946,.7461;1.5213,-1.3755,1.0513;-1.4077,-.4391,-.3794;-2.3757,-.9124,-.5577;2.8884,-.7424,2.5879; g16 Output=667.log nprocshared=44 mem=120GB chk=667.chk # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) no 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=10,74=-58/1,2,3 4//1 5/5=2,38=5,53=10/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=10,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=10/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 SMD(DCM)-wB97x-D/def2-SVP 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 1 1 2 2 3 3 5 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 18 19 19 20 20 21 21 23 23 24 28 28 29 29 30 30 31 31 33 33 35 39 41 2 3 28 41 4 17 6 39 41 7 8 9 10 11 12 13 14 13 15 16 18 39 19 20 21 22 23 43 24 25 24 26 27 29 30 31 32 33 34 35 36 35 37 38 40 42 1.2902 1.3743 1.4916 1.4556 1.2119 1.496 1.4918 1.4576 1.364 1.4027 1.4034 1.3934 1.0924 1.3933 1.093 1.3951 1.0924 1.395 1.0924 1.0924 1.482 1.3553 1.4037 1.4031 1.3925 1.093 1.3931 1.35 1.3953 1.0923 1.3951 1.0924 1.0924 1.4019 1.4023 1.3939 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0937 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 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 2 1 1 28 1 1 4 6 6 39 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 3 3 18 17 17 19 18 18 21 18 18 23 19 19 24 20 20 24 21 21 23 2 2 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 5 5 17 2 2 5 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 39 39 39 41 41 41 3 28 41 41 4 17 17 39 41 41 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 39 39 19 20 20 21 22 22 23 43 43 24 25 25 24 26 26 23 27 27 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 17 40 40 5 42 42 126.1693 117.446 124.3954 118.1578 122.521 114.9166 122.3985 115.8785 119.3203 124.713 121.5466 119.778 118.6744 120.6018 119.8756 119.5086 120.6649 119.7576 119.566 120.2245 119.6449 120.1288 120.1492 119.6831 120.1675 119.6807 120.1658 120.153 117.8343 118.7402 123.2079 119.7569 121.5686 118.6712 120.6563 119.8501 119.488 120.5828 119.992 119.4118 120.185 119.6524 120.1627 120.2534 119.608 120.1363 119.6478 120.1766 120.1747 121.2956 119.5933 119.099 120.3726 120.2406 119.3733 120.4503 118.9295 120.618 120.111 119.717 120.1716 120.094 119.7941 120.1114 119.8722 120.0587 120.0691 127.4262 114.9413 117.6021 125.1463 116.4758 118.1642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 2 2 1 1 41 41 1 1 28 28 1 1 4 4 39 39 41 41 6 6 41 41 6 6 39 39 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 3 3 39 39 3 3 18 18 17 17 20 20 17 17 19 19 18 18 22 22 18 18 43 43 19 19 25 25 20 20 26 26 2 2 30 30 2 2 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 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 23 23 23 23 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 2 2 3 3 28 28 28 28 41 41 41 41 17 17 17 17 6 6 6 6 39 39 39 39 41 41 41 41 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 39 39 39 39 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 28 41 4 17 29 30 29 30 5 42 5 42 18 39 18 39 7 8 7 8 17 40 17 40 2 42 2 42 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 20 19 20 5 40 5 40 21 22 21 22 23 43 23 43 24 25 24 25 24 26 24 26 23 27 23 27 21 27 21 27 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 178.0855 -1.5706 -123.3806 61.1714 156.2602 -22.462 -24.0617 157.2162 -33.9117 151.5184 146.4344 -28.1355 124.387 -60.7985 -51.0671 123.7473 -139.3917 40.9663 37.3542 -142.2878 -155.2506 22.6793 28.2012 -153.8689 -174.3395 0.1469 2.0984 176.5848 -179.1885 2.1797 0.4573 -178.1745 178.8489 0.0854 -0.8033 -179.5669 0.0737 -179.4417 178.7105 -0.8049 0.619 -179.2467 179.3849 -0.4808 -0.2693 179.9969 179.2438 -0.49 -0.075 179.6588 179.79 -0.4761 -35.8202 144.8591 149.6147 -29.706 4.69 -173.1919 179.2085 1.3266 -178.6164 0.5232 0.724 179.8636 178.7923 -2.5454 -0.5356 178.1267 -0.4347 179.5453 -179.5774 0.4026 0.0578 179.5111 -178.6122 0.8411 -0.0554 -179.689 179.9647 0.3311 0.2428 179.8764 -179.2076 0.426 -178.6089 0.0411 0.1194 178.7695 178.9171 -1.6191 0.1667 179.6306 -0.3373 179.4156 -178.999 0.7539 -0.2354 179.5133 -179.6901 0.0586 0.2685 -179.7162 -179.4833 0.532 0.017 -179.9983 -179.7309 0.2538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 43 1.00e+00 60 F Berny optimization. local minimum Step number 9 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00476 0.00875 0.00901 0.01085 0.01580 0.01634 0.01693 0.01698 0.01776 0.01886 0.01912 0.01961 0.02054 0.02070 0.02080 0.02113 0.02116 0.02119 0.02128 0.02133 0.02145 0.02147 0.02149 0.02151 0.02155 0.02156 0.02160 0.02161 0.02165 0.02166 0.02168 0.02171 0.02172 0.02174 0.02189 0.02394 0.02661 0.02972 0.03452 0.06927 0.14226 0.15941 0.15973 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16065 0.16105 0.16216 0.20315 0.21299 0.21820 0.21990 0.22000 0.22003 0.22012 0.22493 0.22634 0.23421 0.23483 0.23637 0.24157 0.24864 0.24977 0.24994 0.25001 0.25062 0.25109 0.27449 0.29790 0.31718 0.33290 0.34147 0.34401 0.34468 0.34500 0.34522 0.34532 0.34536 0.34539 0.34540 0.34544 0.34546 0.34552 0.34556 0.34564 0.34587 0.34617 0.35362 0.35999 0.36719 0.37027 0.41755 0.41840 0.41922 0.42051 0.42284 0.44062 0.45514 0.45586 0.45834 0.45864 0.45961 0.46455 0.46482 0.46531 0.46750 0.46894 0.47771 0.48502 0.49120 0.51843 0.54182 0.59232 0.68139 0.98805 -1.01770612e-07 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 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 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 2.43759 2.59745 2.81809 2.75201 2.28965 2.82729 2.81878 2.75671 2.57630 2.65106 2.65254 2.63282 2.06430 2.63280 2.06516 2.63640 2.06431 2.63606 2.06423 2.06442 2.79865 2.55934 2.65404 2.64512 2.62877 2.06547 2.62359 2.53273 2.63737 2.06281 2.63125 2.06263 2.06356 2.64931 2.65010 2.63400 2.06397 2.62942 2.06301 2.63548 2.06399 2.63893 2.06420 2.06457 2.06354 2.06381 2.20437 2.05005 2.17132 2.06180 2.13893 2.00516 2.13563 2.02034 2.08630 2.17535 2.12263 2.08976 2.07077 2.10524 2.09313 2.08458 2.10597 2.09109 2.08602 2.09835 2.08801 2.09679 2.09734 2.08822 2.09762 2.08861 2.09732 2.09724 2.03976 2.08180 2.15852 2.09542 2.14712 2.04058 2.12044 2.07355 2.08911 2.13936 2.08849 2.05520 2.09271 2.09094 2.09954 2.07966 2.07659 2.12692 2.09352 2.10166 2.08800 2.11656 2.08741 2.07898 2.10068 2.09887 2.08340 2.10207 2.07570 2.10538 2.09630 2.08945 2.09742 2.09599 2.09083 2.09636 2.09233 2.09531 2.09554 2.21987 2.00840 2.05390 2.18442 2.03098 2.06425 3.11534 -0.01978 -2.17395 1.05519 2.72932 -0.38885 -0.41833 2.74669 -0.60056 2.63319 2.54755 -0.50190 2.17526 -1.04786 -0.87897 2.18110 -2.47555 0.67391 0.61606 -2.51767 -2.69635 0.39514 0.49811 -2.69359 -3.04684 0.00100 0.04003 3.08787 -3.12336 0.04213 0.01046 -3.10724 3.11788 -0.00793 -0.01608 3.14130 0.00048 -3.13235 3.11829 -0.01454 0.01079 -3.12925 3.13664 -0.00339 -0.00601 -3.14154 3.12678 -0.00876 0.00041 3.13594 3.14044 -0.00721 -0.74761 2.38152 2.47944 -0.67461 0.07009 -3.02025 3.12429 0.03394 -3.13872 -0.01126 0.01459 -3.14113 -3.13815 -0.01439 -0.00866 3.11510 -0.01016 3.13248 -3.13750 0.00514 -0.00176 3.13435 -3.12584 0.01027 -0.00083 -3.13834 3.13971 0.00219 0.00665 -3.13899 -3.12929 0.00825 -3.11589 0.00191 0.00239 3.12019 3.12136 -0.02954 0.00268 3.13497 -0.00602 3.13126 -3.12403 0.01325 -0.00412 3.13314 -3.13625 0.00102 0.00457 -3.13666 -3.13269 0.00926 0.00049 -3.14147 -3.13677 0.00447 -0.00001 -0.00003 0.00000 -0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00002 0.00007 -0.00002 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 -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 -0.00001 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-0.00024 0.00004 -0.00009 0.00012 -0.00001 0.00004 -0.00009 -0.00021 -0.00011 -0.00013 -0.00003 0.00001 -0.00007 0.00014 0.00005 0.00017 -0.00001 0.00006 -0.00011 0.00002 -0.00003 0.00011 0.00005 -0.00011 -0.00005 0.00007 0.00013 0.00002 -0.00004 -0.00000 -0.00006 -0.00001 0.00002 0.00001 0.00004 -0.00002 -0.00002 0.00004 0.00003 -0.00000 0.00000 -0.00003 -0.00002 0.00003 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 0.00001 -0.00002 0.00004 0.00002 0.00004 -0.00002 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00004 0.00003 0.00001 0.00011 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00000 0.00019 -0.00003 0.00003 -0.00000 -0.00011 0.00020 -0.00010 -0.00002 -0.00003 0.00005 -0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00010 0.00009 0.00001 -0.00005 0.00011 -0.00006 0.00005 0.00004 -0.00009 -0.00000 0.00003 -0.00003 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00003 0.00000 0.00007 -0.00007 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00006 -0.00009 0.00004 -0.00000 0.00003 -0.00003 0.00005 0.00045 -0.00079 -0.00072 0.00011 0.00016 -0.00027 -0.00022 -0.00006 -0.00003 0.00035 0.00038 0.00044 0.00048 0.00052 0.00055 -0.00007 -0.00006 -0.00014 -0.00012 -0.00024 -0.00017 -0.00017 -0.00010 0.00009 0.00006 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00009 0.00000 -0.00007 0.00002 0.00003 0.00002 0.00002 -0.00000 0.00002 0.00007 0.00010 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00013 -0.00004 -0.00017 -0.00008 -0.00001 -0.00008 0.00002 -0.00004 0.00010 0.00002 0.00001 -0.00007 -0.00011 -0.00018 -0.00002 -0.00008 -0.00002 -0.00004 0.00005 0.00003 0.00004 -0.00006 0.00011 0.00001 0.00004 0.00001 0.00006 0.00003 -0.00005 -0.00001 0.00005 0.00009 0.00006 0.00002 0.00002 -0.00002 -0.00005 -0.00002 -0.00000 0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 2.43757 2.59741 2.81810 2.75199 2.28969 2.82731 2.81882 2.75668 2.57627 2.65106 2.65254 2.63283 2.06429 2.63279 2.06516 2.63639 2.06431 2.63607 2.06423 2.06442 2.79862 2.55937 2.65405 2.64523 2.62875 2.06549 2.62359 2.53272 2.63736 2.06280 2.63125 2.06262 2.06358 2.64931 2.65009 2.63400 2.06397 2.62942 2.06301 2.63548 2.06399 2.63893 2.06420 2.06457 2.06351 2.06381 2.20457 2.05002 2.17135 2.06180 2.13882 2.00536 2.13553 2.02031 2.08627 2.17540 2.12262 2.08976 2.07078 2.10523 2.09310 2.08461 2.10596 2.09107 2.08605 2.09834 2.08803 2.09678 2.09734 2.08824 2.09761 2.08862 2.09731 2.09723 2.03965 2.08190 2.15853 2.09537 2.14722 2.04053 2.12049 2.07359 2.08902 2.13936 2.08852 2.05517 2.09270 2.09091 2.09957 2.07967 2.07661 2.12689 2.09353 2.10173 2.08793 2.11656 2.08741 2.07898 2.10068 2.09888 2.08339 2.10206 2.07570 2.10538 2.09630 2.08945 2.09743 2.09599 2.09083 2.09636 2.09233 2.09531 2.09554 2.21993 2.00830 2.05394 2.18442 2.03100 2.06423 3.11539 -0.01933 -2.17475 1.05447 2.72943 -0.38869 -0.41859 2.74647 -0.60062 2.63316 2.54789 -0.50152 2.17570 -1.04738 -0.87845 2.18165 -2.47562 0.67385 0.61592 -2.51779 -2.69658 0.39498 0.49794 -2.69369 -3.04675 0.00106 0.04005 3.08786 -3.12335 0.04214 0.01044 -3.10725 3.11787 -0.00802 -0.01608 3.14122 0.00050 -3.13232 3.11831 -0.01451 0.01078 -3.12922 3.13671 -0.00330 -0.00603 -3.14157 3.12674 -0.00879 0.00043 3.13596 3.14043 -0.00723 -0.74774 2.38149 2.47927 -0.67469 0.07008 -3.02033 3.12431 0.03390 -3.13863 -0.01123 0.01459 -3.14120 -3.13826 -0.01457 -0.00867 3.11502 -0.01018 3.13244 -3.13745 0.00518 -0.00172 3.13429 -3.12574 0.01028 -0.00078 -3.13834 3.13977 0.00222 0.00660 -3.13900 -3.12925 0.00834 -3.11583 0.00194 0.00240 3.12017 3.12131 -0.02956 0.00268 3.13499 -0.00605 3.13123 -3.12402 0.01326 -0.00413 3.13315 -3.13628 0.00099 0.00459 -3.13666 -3.13267 0.00927 0.00048 -3.14146 -3.13678 0.00447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000010 0.001625 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.009884e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 5 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 18 19 19 20 20 21 21 23 23 24 28 28 29 29 30 30 31 31 33 33 35 39 41 2 3 28 41 4 17 6 39 41 7 8 9 10 11 12 13 14 13 15 16 18 39 19 20 21 22 23 43 24 25 24 26 27 29 30 31 32 33 34 35 36 35 37 38 40 42 1.2899 1.3745 1.4913 1.4563 1.2116 1.4961 1.4916 1.4588 1.3633 1.4029 1.4037 1.3932 1.0924 1.3932 1.0928 1.3951 1.0924 1.3949 1.0923 1.0924 1.481 1.3543 1.4045 1.3997 1.3911 1.093 1.3883 1.3403 1.3956 1.0916 1.3924 1.0915 1.092 1.402 1.4024 1.3939 1.0922 1.3914 1.0917 1.3946 1.0922 1.3965 1.0923 1.0925 1.092 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 28 1 1 4 6 6 39 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 3 3 18 17 17 19 18 18 21 18 18 23 19 19 24 20 20 24 21 21 23 2 2 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 5 5 17 2 2 5 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 39 39 39 41 41 41 3 28 41 41 4 17 17 39 41 41 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 39 39 19 20 20 21 22 22 23 43 43 24 25 25 24 26 26 23 27 27 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 17 40 40 5 42 42 126.3014 117.4591 124.4073 118.1326 122.5515 114.8871 122.3625 115.7568 119.5364 124.6386 121.6179 119.7344 118.6461 120.6211 119.9273 119.4376 120.6633 119.8104 119.5202 120.2265 119.6344 120.1371 120.1688 119.6463 120.1848 119.6683 120.1677 120.1631 116.8694 119.2785 123.6741 120.0588 123.0207 116.9168 121.4925 118.8055 119.6971 122.5766 119.6616 117.7543 119.9034 119.802 120.2945 119.1556 118.9799 121.8637 119.95 120.4163 119.6334 121.2701 119.5996 119.1169 120.3599 120.2563 119.3699 120.4395 118.9288 120.6295 120.1094 119.7166 120.1736 120.0914 119.7958 120.1123 119.8818 120.0525 120.0657 127.1892 115.0727 117.6795 125.1581 116.3664 118.273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 2 2 1 1 41 41 1 1 28 28 1 1 4 4 39 39 41 41 6 6 41 41 6 6 39 39 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 3 3 39 39 3 3 18 18 17 17 20 20 17 17 19 19 18 18 22 22 18 18 43 43 19 19 25 25 20 20 26 26 2 2 30 30 2 2 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 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 23 23 23 23 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 2 2 3 3 28 28 28 28 41 41 41 41 17 17 17 17 6 6 6 6 39 39 39 39 41 41 41 41 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 39 39 39 39 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 28 41 4 17 29 30 29 30 5 42 5 42 18 39 18 39 7 8 7 8 17 40 17 40 2 42 2 42 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 20 19 20 5 40 5 40 21 22 21 22 23 43 23 43 24 25 24 25 24 26 24 26 23 27 23 27 21 27 21 27 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 178.496 -1.1334 -124.5583 60.4578 156.3782 -22.2797 -23.9685 157.3736 -34.4093 150.8706 145.9636 -28.7565 124.6332 -60.0377 -50.3613 124.9678 -141.8385 38.612 35.2976 -144.2519 -154.4893 22.6399 28.5394 -154.3314 -174.571 0.0573 2.2937 176.9219 -178.9552 2.4138 0.5991 -178.032 178.6415 -0.4542 -0.9213 179.983 0.0273 -179.4707 178.665 -0.833 0.618 -179.2927 179.7163 -0.1944 -0.3444 -179.9972 179.1511 -0.5017 0.0236 179.6764 179.9339 -0.4133 -42.8348 136.4513 142.0614 -38.6525 4.016 -173.0477 179.0084 1.9448 -179.8355 -0.645 0.8358 -179.9736 -179.803 -0.8247 -0.496 178.4823 -0.5823 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.26130319999976 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0.83417 0.83682 0.84076 0.84388 0.84858 0.85408 0.86488 0.87495 0.87706 0.88029 0.89051 0.89534 0.90106 0.91182 0.92773 0.93310 0.94581 0.95433 0.96577 0.98671 0.99447 0.99731 1.01712 1.01941 1.03291 1.04703 1.05542 1.07731 1.08966 1.11540 1.12841 1.15249 1.15763 1.16188 1.17300 1.19381 1.20931 1.21844 1.22294 1.23694 1.25399 1.26976 1.27688 1.28282 1.28648 1.29759 1.30939 1.31420 1.32518 1.33074 1.34125 1.34682 1.35684 1.36040 1.36581 1.37222 1.37472 1.37907 1.38543 1.38678 1.38841 1.39551 1.39609 1.40744 1.41490 1.45206 1.50672 1.51259 1.55399 1.56132 1.58045 1.59603 1.60726 1.62124 1.63195 1.65286 1.65962 1.68740 1.70701 1.72678 1.74027 1.75084 1.75311 1.75633 1.76104 1.77002 1.77233 1.78053 1.79071 1.79401 1.79968 1.80553 1.81054 1.81685 1.81869 1.82783 1.82844 1.83198 1.83628 1.84202 1.84321 1.85152 1.85360 1.85523 1.85698 1.86104 1.86765 1.88493 1.88962 1.89692 1.90447 1.91764 1.92298 1.92902 1.93361 1.94158 1.96478 1.97488 1.98617 1.99019 2.00269 2.00989 2.02299 2.03212 2.03404 2.04098 2.05196 2.05791 2.06413 2.06624 2.06946 2.07233 2.07655 2.08445 2.09156 2.11447 2.12199 2.13469 2.15105 2.15705 2.18258 2.18630 2.19109 2.19326 2.20057 2.22021 2.22830 2.23447 2.23719 2.24278 2.24702 2.25232 2.25873 2.28151 2.28691 2.30106 2.32372 2.34141 2.34646 2.35280 2.36673 2.37082 2.37646 2.38294 2.38584 2.38829 2.39615 2.39856 2.40382 2.42048 2.42873 2.42926 2.43680 2.44071 2.46629 2.48747 2.49658 2.52824 2.54587 2.58971 2.59964 2.61472 2.62543 2.64878 2.65239 2.66816 2.67162 2.69199 2.69645 2.70340 2.71090 2.71769 2.72256 2.73029 2.73967 2.75266 2.77640 2.80039 2.80372 2.81251 2.81691 2.81802 2.82172 2.82629 2.83302 2.84852 2.86519 2.89559 2.90775 2.92163 2.94963 2.95983 2.96615 2.96669 2.97264 3.04099 3.05386 3.09170 3.13015 3.13947 3.14887 3.15858 3.17204 3.19288 3.20323 3.22074 3.24336 3.24809 3.25828 3.35885 3.36925 3.39810 3.40373 3.48217 3.58640 3.62600 3.65490 3.71446 3.72613 3.74052 3.97711 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 N C C O C C C C C H C H C H H H C C C C C H C C H H H C C C C H C H C H H H C H C H F -0.159203 0.040121 0.176984 -0.240331 0.038344 0.019004 -0.059235 -0.052970 -0.036335 0.043214 -0.035862 0.045335 -0.029315 0.047888 0.049281 0.050485 -0.088015 -0.023501 -0.043373 0.253505 -0.031696 0.054222 -0.093927 -0.018966 0.051110 0.056554 0.058395 0.025774 -0.047580 -0.040090 -0.036920 0.046523 -0.035260 0.037462 -0.022291 0.048322 0.050302 0.052242 0.003475 0.061750 -0.068746 0.064591 -0.211269 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1706 -5.0270 -2.7840 5.7490 -130.8981 -147.5320 -139.4984 12.9492 14.2075 -11.4833 8.4114 -8.2225 -0.1889 12.9492 14.2075 -11.4833 54.4562 -36.5159 -34.9220 -49.7446 45.5879 15.2992 -63.4747 -7.9216 -11.6275 6.1078 -5136.1053 -4325.7668 -4500.7738 -601.5140 -1197.1474 -677.8012 644.0502 -1155.4607 734.3413 -1534.5571 -1565.0374 -1429.8902 339.8333 -509.8897 -346.0727 0 -1152.8015618 8.009E-9 1.792E-5 6.2536615,-6.1132145,-0.140447,9.6274253,10.5628939,-8.5375747 C01 [X(C24H16F1N1O1)] 0.0671078 -1.9777785 -1.0953103 -0.000033726 0.000004666 0.000051592 0.000041144 -0.000015185 -0.000021905 0.000002526 -0.000029242 -0.000083595 0.000002834 0.000028705 0.000016424 0.000013034 0.000030700 -0.000014579 -0.000003769 -0.000018281 0.000003343 -0.000004197 -0.000000083 0.000002939 -0.000002197 -0.000003027 0.000008509 -0.000002333 -0.000000851 0.000004742 0.000001663 0.000000021 0.000003351 0.000006202 0.000007727 -0.000000719 0.000002430 -0.000001184 -0.000001851 -0.000002166 0.000003087 -0.000004212 0.000000420 -0.000000776 0.000003678 -0.000002603 0.000000902 0.000002351 -0.000001450 0.000001811 0.000003547 0.000064038 0.000026447 0.000034263 -0.000093151 -0.000001422 -0.000045287 0.000025063 0.000008331 0.000018142 0.000035161 -0.000011282 0.000012817 -0.000014934 -0.000001064 -0.000010072 0.000006527 0.000009341 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AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;24;28;29;30;31;33;35;39;41;43;1;4;10;12;14;15;16;22;25;26;27;32;34;36;37;38;40;42/rA:43nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3452,1.7053,-.748;-1.1177,.7534,-1.1493;.3103,1.7674,.4586;.1874,2.7018,1.22;-.5321,-1.0832,.4475;-.9226,-2.3759,1.0812;-1.7198,-3.3137,.4082;-.4957,-2.6686,2.386;-2.0902,-4.5052,1.0279;-2.037,-3.1219,-.6194;-.8724,-3.8575,3.0069;.1263,-1.9517,2.9277;-1.6709,-4.7795,2.33;-2.7042,-5.228,.4858;-.5402,-4.0632,4.027;-1.9619,-5.7141,2.8151;1.2762,.6525,.7084;2.671,1.0342,1.0278;3.3026,2.0599,.3056;3.4145,.4255,2.0457;4.6126,2.4403,.5782;2.7501,2.5568,-.496;4.7204,.7935,2.3398;5.3237,1.8054,1.5975;5.0794,3.2354,-.0061;5.2435,.284,3.1511;6.3514,2.0994,1.8206;-1.7576,.9052,-2.4877;-2.1905,-.2104,-3.2181;-1.9065,2.1842,-3.0432;-2.7585,-.0487,-4.4807;-2.0653,-1.2165,-2.8119;-2.4793,2.3441,-4.3012;-1.5741,3.0513,-2.4692;-2.9064,1.2275,-5.0231;-3.0833,-.9259,-5.0446;-2.5974,3.3458,-4.7205;-3.3559,1.3535,-6.0108;.8239,-.624,.7277;1.525,-1.4062,1.0261;-1.4094,-.4489,-.3811;-2.3828,-.9121,-.5563;2.8551,-.5387,2.7898; Gaussian 16 GINC-EXP-1-15 GFERNAN SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/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 0 337.26130319999976 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;24;28;29;30;31;33;35;39;41;43;1;4;10;12;14;15;16;22;25;26;27;32;34;36;37;38;40;42/rA:43nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3452,1.7053,-.748;-1.1177,.7534,-1.1493;.3103,1.7674,.4586;.1874,2.7018,1.22;-.5321,-1.0832,.4475;-.9226,-2.3759,1.0812;-1.7198,-3.3137,.4082;-.4957,-2.6686,2.386;-2.0902,-4.5052,1.0279;-2.037,-3.1219,-.6194;-.8724,-3.8575,3.0069;.1263,-1.9517,2.9277;-1.6709,-4.7795,2.33;-2.7042,-5.228,.4858;-.5402,-4.0632,4.027;-1.9619,-5.7141,2.8151;1.2762,.6525,.7084;2.671,1.0342,1.0278;3.3026,2.0599,.3056;3.4145,.4255,2.0457;4.6126,2.4403,.5782;2.7501,2.5568,-.496;4.7204,.7935,2.3398;5.3237,1.8054,1.5975;5.0794,3.2354,-.0061;5.2435,.284,3.1511;6.3514,2.0994,1.8206;-1.7576,.9052,-2.4877;-2.1905,-.2104,-3.2181;-1.9065,2.1842,-3.0432;-2.7585,-.0487,-4.4807;-2.0653,-1.2165,-2.8119;-2.4793,2.3441,-4.3012;-1.5741,3.0513,-2.4692;-2.9064,1.2275,-5.0231;-3.0833,-.9259,-5.0446;-2.5974,3.3458,-4.7205;-3.3559,1.3535,-6.0108;.8239,-.624,.7277;1.525,-1.4062,1.0261;-1.4094,-.4489,-.3811;-2.3828,-.9121,-.5563;2.8551,-.5387,2.7898; SMD(DCM)-wB97x-D/def2-SVP Redundant internal coordinates found in file. (old form). Charge = 0 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 1 1 2 2 3 3 5 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 18 19 19 20 20 21 21 23 23 24 28 28 29 29 30 30 31 31 33 33 35 39 41 2 3 28 41 4 17 6 39 41 7 8 9 10 11 12 13 14 13 15 16 18 39 19 20 21 22 23 43 24 25 24 26 27 29 30 31 32 33 34 35 36 35 37 38 40 42 1.2899 1.3745 1.4913 1.4563 1.2116 1.4961 1.4916 1.4588 1.3633 1.4029 1.4037 1.3932 1.0924 1.3932 1.0928 1.3951 1.0924 1.3949 1.0923 1.0924 1.481 1.3543 1.4045 1.3997 1.3911 1.093 1.3883 1.3403 1.3956 1.0916 1.3924 1.0915 1.092 1.402 1.4024 1.3939 1.0922 1.3914 1.0917 1.3946 1.0922 1.3965 1.0923 1.0925 1.092 1.0921 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 2 1 1 28 1 1 4 6 6 39 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 3 3 18 17 17 19 18 18 21 18 18 23 19 19 24 20 20 24 21 21 23 2 2 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 5 5 17 2 2 5 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 39 39 39 41 41 41 3 28 41 41 4 17 17 39 41 41 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 39 39 19 20 20 21 22 22 23 43 43 24 25 25 24 26 26 23 27 27 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 17 40 40 5 42 42 126.3014 117.4591 124.4073 118.1326 122.5515 114.8871 122.3625 115.7568 119.5364 124.6386 121.6179 119.7344 118.6461 120.6211 119.9273 119.4376 120.6633 119.8104 119.5202 120.2265 119.6344 120.1371 120.1688 119.6463 120.1848 119.6683 120.1677 120.1631 116.8694 119.2785 123.6741 120.0588 123.0207 116.9168 121.4925 118.8055 119.6971 122.5766 119.6616 117.7543 119.9034 119.802 120.2945 119.1556 118.9799 121.8637 119.95 120.4163 119.6334 121.2701 119.5996 119.1169 120.3599 120.2563 119.3699 120.4395 118.9288 120.6295 120.1094 119.7166 120.1736 120.0914 119.7958 120.1123 119.8818 120.0525 120.0657 127.1892 115.0727 117.6795 125.1581 116.3664 118.273 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 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 3 3 2 2 1 1 41 41 1 1 28 28 1 1 4 4 39 39 41 41 6 6 41 41 6 6 39 39 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 3 3 39 39 3 3 18 18 17 17 20 20 17 17 19 19 18 18 22 22 18 18 43 43 19 19 25 25 20 20 26 26 2 2 30 30 2 2 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 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 23 23 23 23 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 2 2 3 3 28 28 28 28 41 41 41 41 17 17 17 17 6 6 6 6 39 39 39 39 41 41 41 41 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 39 39 39 39 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 28 41 4 17 29 30 29 30 5 42 5 42 18 39 18 39 7 8 7 8 17 40 17 40 2 42 2 42 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 20 19 20 5 40 5 40 21 22 21 22 23 43 23 43 24 25 24 25 24 26 24 26 23 27 23 27 21 27 21 27 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 178.496 -1.1334 -124.5583 60.4578 156.3782 -22.2797 -23.9685 157.3736 -34.4093 150.8706 145.9636 -28.7565 124.6332 -60.0377 -50.3613 124.9678 -141.8385 38.612 35.2976 -144.2519 -154.4893 22.6399 28.5394 -154.3314 -174.571 0.0573 2.2937 176.9219 -178.9552 2.4138 0.5991 -178.032 178.6415 -0.4542 -0.9213 179.983 0.0273 -179.4707 178.665 -0.833 0.618 -179.2927 179.7163 -0.1944 -0.3444 -179.9972 179.1511 -0.5017 0.0236 179.6764 179.9339 -0.4133 -42.8348 136.4513 142.0614 -38.6525 4.016 -173.0477 179.0084 1.9448 -179.8355 -0.645 0.8358 -179.9736 -179.803 -0.8247 -0.496 178.4823 -0.5823 179.4781 -179.7657 0.2947 -0.1009 179.585 -179.0977 0.5882 -0.0474 -179.8138 179.8919 0.1255 0.3811 -179.8507 -179.2953 0.4728 -178.5275 0.1095 0.1368 178.7738 178.8406 -1.6928 0.1536 179.6203 -0.3448 179.408 -178.9939 0.759 -0.2363 179.5158 -179.6938 0.0583 0.2618 -179.7175 -179.4899 0.5308 0.0279 -179.9928 -179.7234 0.2559 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|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. 0.00469 0.00525 0.00781 0.00848 0.01301 0.01404 0.01498 0.01624 0.01686 0.01713 0.01834 0.01843 0.01850 0.01889 0.01913 0.01925 0.02046 0.02238 0.02260 0.02332 0.02371 0.02446 0.02509 0.02518 0.02612 0.02655 0.02669 0.02733 0.02815 0.02849 0.02918 0.02988 0.02994 0.03007 0.03032 0.03047 0.03076 0.03586 0.03655 0.06673 0.10613 0.10628 0.10772 0.10890 0.11089 0.11238 0.11543 0.11775 0.11946 0.12054 0.12122 0.12194 0.12272 0.12532 0.12647 0.12740 0.13329 0.16935 0.17102 0.17974 0.18566 0.18710 0.18814 0.19034 0.19240 0.19254 0.19350 0.19557 0.19854 0.19935 0.20250 0.21076 0.21608 0.22040 0.25113 0.26896 0.27183 0.29736 0.30138 0.30666 0.32845 0.33585 0.33999 0.34769 0.35908 0.36289 0.36335 0.36394 0.36437 0.36455 0.36472 0.36507 0.36599 0.36619 0.36636 0.36711 0.36855 0.36886 0.37034 0.37264 0.37309 0.38405 0.40211 0.40756 0.43350 0.43377 0.44376 0.44584 0.44709 0.46957 0.48985 0.49067 0.49132 0.49168 0.49438 0.50785 0.52629 0.52733 0.53659 0.55326 0.56201 0.66596 0.89441 Angle between quadratic step and forces= 68.75 degrees. 1 2 0.00057191 0.00000029 0.00000012 0.00000003 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 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 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 2.43759 2.59745 2.81809 2.75201 2.28965 2.82729 2.81878 2.75671 2.57630 2.65106 2.65254 2.63282 2.06430 2.63280 2.06516 2.63640 2.06431 2.63606 2.06423 2.06442 2.79865 2.55934 2.65404 2.64512 2.62877 2.06547 2.62359 2.53273 2.63737 2.06281 2.63125 2.06263 2.06356 2.64931 2.65010 2.63400 2.06397 2.62942 2.06301 2.63548 2.06399 2.63893 2.06420 2.06457 2.06354 2.06381 2.20437 2.05005 2.17132 2.06180 2.13893 2.00516 2.13563 2.02034 2.08630 2.17535 2.12263 2.08976 2.07077 2.10524 2.09313 2.08458 2.10597 2.09109 2.08602 2.09835 2.08801 2.09679 2.09734 2.08822 2.09762 2.08861 2.09732 2.09724 2.03976 2.08180 2.15852 2.09542 2.14712 2.04058 2.12044 2.07355 2.08911 2.13936 2.08849 2.05520 2.09271 2.09094 2.09954 2.07966 2.07659 2.12692 2.09352 2.10166 2.08800 2.11656 2.08741 2.07898 2.10068 2.09887 2.08340 2.10207 2.07570 2.10538 2.09630 2.08945 2.09742 2.09599 2.09083 2.09636 2.09233 2.09531 2.09554 2.21987 2.00840 2.05390 2.18442 2.03098 2.06425 3.11534 -0.01978 -2.17395 1.05519 2.72932 -0.38885 -0.41833 2.74669 -0.60056 2.63319 2.54755 -0.50190 2.17526 -1.04786 -0.87897 2.18110 -2.47555 0.67391 0.61606 -2.51767 -2.69635 0.39514 0.49811 -2.69359 -3.04684 0.00100 0.04003 3.08787 -3.12336 0.04213 0.01046 -3.10724 3.11788 -0.00793 -0.01608 3.14130 0.00048 -3.13235 3.11829 -0.01454 0.01079 -3.12925 3.13664 -0.00339 -0.00601 -3.14154 3.12678 -0.00876 0.00041 3.13594 3.14044 -0.00721 -0.74761 2.38152 2.47944 -0.67461 0.07009 -3.02025 3.12429 0.03394 -3.13872 -0.01126 0.01459 -3.14113 -3.13815 -0.01439 -0.00866 3.11510 -0.01016 3.13248 -3.13750 0.00514 -0.00176 3.13435 -3.12584 0.01027 -0.00083 -3.13834 3.13971 0.00219 0.00665 -3.13899 -3.12929 0.00825 -3.11589 0.00191 0.00239 3.12019 3.12136 -0.02954 0.00268 3.13497 -0.00602 3.13126 -3.12403 0.01325 -0.00412 3.13314 -3.13625 0.00102 0.00457 -3.13666 -3.13269 0.00926 0.00049 -3.14147 -3.13677 0.00447 -0.00001 -0.00003 0.00000 -0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00003 0.00002 0.00007 -0.00002 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 -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 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -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 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00001 -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 0.00000 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 0.00000 -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 -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 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2.38160 2.47945 -0.67459 0.07003 -3.02039 3.12427 0.03385 -3.13863 -0.01123 0.01466 -3.14112 -3.13823 -0.01461 -0.00871 3.11491 -0.01022 3.13242 -3.13750 0.00514 -0.00173 3.13426 -3.12568 0.01031 -0.00081 -3.13831 3.13974 0.00223 0.00664 -3.13901 -3.12918 0.00836 -3.11585 0.00192 0.00239 3.12016 3.12133 -0.02955 0.00270 3.13501 -0.00604 3.13124 -3.12402 0.01326 -0.00414 3.13314 -3.13629 0.00099 0.00460 -3.13665 -3.13266 0.00928 0.00048 -3.14146 -3.13678 0.00446 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000010 0.002725 0.000572 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.843597e-08 def2SVP (5D, 7F) 43 43 43 1.00e+00 60 F 0.000000 1.289917 0.000000 1.374514 2.377505 0.000000 2.269250 3.333607 1.211629 0.000000 3.039736 2.503192 2.972489 3.929495 0.000000 4.509462 3.847822 4.367392 5.199438 1.491635 0.000000 5.330707 4.396543 5.471840 6.362593 2.527281 1.402883 0.000000 5.382810 4.959312 4.903235 5.537757 2.504428 1.403662 2.413791 0.000000 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11.452059 5.393348 3.912569 3.404740 3.387902 2.164118 4.306433 2.152862 1.091991 2.499138 2.508639 0.000000 2.379449 1.491269 3.701382 4.556065 3.751166 4.919348 5.117280 6.173881 6.460910 4.448134 7.325145 6.406078 7.452091 6.881396 8.282984 8.483889 4.413997 5.655838 5.894192 6.894363 7.234347 5.197534 8.079790 8.224597 7.637612 9.010965 9.259809 0.000000 3.629967 2.521864 4.866579 5.816517 4.116875 4.978032 4.795988 6.349814 6.040230 3.905535 7.334107 6.794896 7.206093 6.257669 8.370071 8.169564 5.308517 6.573544 6.909764 7.715412 8.229231 6.283086 8.925237 9.149663 8.662696 9.801797 10.182735 1.401954 0.000000 2.816989 2.501294 4.165442 4.777810 4.974994 6.226853 6.494146 7.417275 7.833075 5.834932 8.612549 7.542573 8.798887 8.248080 9.533331 9.833930 5.152791 6.232980 6.193945 7.569886 7.461853 5.320865 8.650339 8.599766 7.689763 9.649014 9.584258 1.402370 2.417739 0.000000 4.778457 3.799162 6.091948 6.981475 5.505787 6.302415 5.969858 7.689864 7.117003 4.987369 8.609733 8.174796 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9.062165 2.153966 3.402844 1.091698 3.880564 4.309597 2.162341 0.000000 5.006438 4.293053 6.378633 7.121833 6.395626 7.360866 7.178369 8.711180 8.375313 6.250236 9.719839 9.084037 9.574896 8.488943 10.746800 10.512614 7.118635 8.231524 8.224263 9.516486 9.454077 7.365947 10.609860 10.578255 9.642297 11.581339 11.545675 2.802074 2.416229 2.415496 1.394635 3.401502 1.396460 3.409270 0.000000 5.734226 4.675142 7.003928 7.943703 6.057742 6.655549 6.106792 8.058867 7.118533 5.049662 8.849218 8.655134 8.439760 7.016869 9.929898 9.271383 7.388753 8.592335 8.849784 9.711795 10.108078 8.176032 10.880452 11.056847 10.456198 11.745968 12.053896 3.412923 2.155244 3.881112 1.092215 2.470975 3.407374 4.972744 2.160826 0.000000 4.852292 4.654399 6.145664 6.592365 7.112660 8.318792 8.451141 9.544169 9.743737 7.678763 10.704008 9.694176 10.797593 10.031254 11.646580 11.801278 7.192519 8.132821 7.856510 9.510609 8.993324 6.860378 10.483951 10.248586 9.009484 11.524590 11.154419 3.412769 3.881916 2.154010 3.406784 4.973973 1.092326 2.490437 2.161907 4.311422 0.000000 6.073370 5.385554 7.447523 8.164395 7.457994 8.374159 8.103276 9.739812 9.245088 7.129944 10.707108 10.146323 10.489172 9.270759 11.748457 11.392598 8.191247 9.271908 9.204964 10.564392 10.396773 8.315325 11.630758 11.551006 10.523888 12.610871 12.494782 3.894598 3.406387 3.405477 2.159794 4.301636 2.161576 4.312794 1.092525 2.490751 2.491828 0.000000 2.994945 3.031472 2.460609 3.421731 1.458787 2.498837 3.715784 2.944727 4.862719 4.029705 4.304386 2.662639 5.104873 5.805388 4.957217 6.166590 1.354343 2.500362 3.677715 3.090294 4.875107 3.914748 4.448799 5.187168 5.791654 5.121565 6.258189 4.397856 4.982626 5.436982 6.347510 4.607264 6.708922 5.429337 7.100275 6.976815 7.559540 8.172418 0.000000 4.040532 4.047174 3.445095 4.324597 2.161151 2.633218 3.814346 2.743357 4.761683 4.282373 3.959791 2.422857 4.826321 5.725731 4.508879 5.823816 2.097774 2.696110 3.961415 2.822224 4.952711 4.418470 4.095819 5.007059 5.936659 4.604304 6.017850 5.335211 5.766069 6.420694 7.107368 5.258894 7.647095 6.456776 7.947665 7.636719 8.520446 8.997600 1.091980 0.000000 2.430571 1.456300 2.928178 3.878141 1.363318 2.467513 2.987699 3.663099 4.347733 2.755989 4.835853 3.945248 5.115902 5.026688 5.766230 6.184093 3.100425 4.564517 5.382258 5.470269 6.747763 5.133146 6.820730 7.370969 7.471265 7.567998 8.460004 2.528379 2.952219 3.777226 4.334359 2.632148 4.930783 4.079023 5.157462 4.977721 5.885696 6.223472 2.499510 3.392215 0.000000 3.322567 2.173986 3.932225 4.777176 2.112316 2.637453 2.671534 3.911891 3.937737 2.237517 4.863417 4.417515 4.877889 4.451480 5.859209 5.882351 4.175611 5.642596 6.472977 6.493683 7.839719 6.195472 7.858295 8.450638 8.555080 8.563611 9.539656 2.724692 2.759444 3.999892 4.035750 2.298052 4.963533 4.474564 4.980417 4.542656 5.959584 5.986003 3.466145 4.244815 1.092121 0.000000 5.271866 5.741818 4.150658 4.481231 4.154004 4.534885 5.856844 3.990888 6.579767 6.498278 4.995571 3.076035 6.219380 7.629121 5.047839 7.070269 2.871142 2.369045 3.622722 1.340264 4.105391 4.515440 2.335986 3.606945 5.196976 2.551833 4.485849 7.156353 7.852387 8.006926 9.198430 7.486525 9.329909 7.756417 9.866820 9.838242 10.060938 10.936499 2.895738 2.373255 5.314907 6.226613 0.000000 0.2023528 0.1486961 0.0917178 1 -1152.80156179 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 3.37D-14 1.00D-09 XBig12= 1.53D+02 3.89D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 3.37D-14 1.00D-09 XBig12= 1.44D+01 5.05D-01. 129 vectors produced by pass 2 Test12= 3.37D-14 1.00D-09 XBig12= 4.12D-01 1.15D-01. 129 vectors produced by pass 3 Test12= 3.37D-14 1.00D-09 XBig12= 5.64D-03 1.06D-02. 129 vectors produced by pass 4 Test12= 3.37D-14 1.00D-09 XBig12= 4.97D-05 5.07D-04. 129 vectors produced by pass 5 Test12= 3.37D-14 1.00D-09 XBig12= 3.42D-07 4.94D-05. 124 vectors produced by pass 6 Test12= 3.37D-14 1.00D-09 XBig12= 2.00D-09 2.92D-06. 56 vectors produced by pass 7 Test12= 3.37D-14 1.00D-09 XBig12= 9.52D-12 1.82D-07. 3 vectors produced by pass 8 Test12= 3.37D-14 1.00D-09 XBig12= 4.75D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 957 with 132 vectors. Isotropic polarizability for W= 0.000000 371.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT15761.900S 2025-11-23T19:30:56.000 -10.37870 -10.34317 -10.33624 -10.32725 -10.32585 -10.32033 -10.31903 -10.31734 -10.31511 -10.31351 -10.31209 -10.31047 -10.30956 -10.30918 -10.30877 -10.30838 -10.30711 -10.30704 -10.30647 -10.30641 -10.30627 -10.30617 -1.32310 -1.14435 -1.04038 -0.97312 -0.96710 -0.95894 -0.92980 -0.90213 -0.86855 -0.84805 -0.84558 -0.84438 -0.83955 -0.82931 -0.77119 -0.76525 -0.71964 -0.71656 -0.70221 -0.69893 -0.69257 -0.67990 -0.65399 -0.64111 -0.62820 -0.62322 -0.60424 -0.59173 -0.58196 -0.57147 -0.56591 -0.55387 -0.54841 -0.54630 -0.54095 -0.53712 -0.53324 -0.52484 -0.52170 -0.51155 -0.50959 -0.50807 -0.49715 -0.49046 -0.47534 -0.47141 -0.47003 -0.46497 -0.45461 -0.44104 -0.43936 -0.43225 -0.43059 -0.42852 -0.42648 -0.40350 -0.38107 -0.36679 -0.34329 -0.33955 -0.33916 -0.33555 -0.33296 -0.32768 -0.30615 -0.02162 0.00410 0.03855 0.05215 0.05368 0.05650 0.06084 0.08036 0.12979 0.14230 0.15223 0.15749 0.16333 0.17419 0.18620 0.19234 0.20003 0.20436 0.21400 0.21807 0.22196 0.22914 0.23149 0.23840 0.23990 0.24237 0.24333 0.24774 0.25662 0.29173 0.29900 0.30834 0.31544 0.32719 0.34143 0.34196 0.35329 0.35855 0.36125 0.36436 0.36709 0.36877 0.37611 0.38263 0.38768 0.39099 0.39843 0.40561 0.40859 0.41621 0.42280 0.43231 0.43802 0.45146 0.46282 0.47020 0.47687 0.48100 0.48595 0.48719 0.49277 0.49600 0.50345 0.51800 0.52181 0.52814 0.53103 0.53647 0.54042 0.54465 0.54927 0.55246 0.55286 0.55637 0.56447 0.57195 0.57566 0.57716 0.58617 0.58824 0.59513 0.60465 0.60748 0.61519 0.62355 0.63236 0.63343 0.64353 0.64455 0.66147 0.66860 0.67083 0.67287 0.68052 0.68405 0.69327 0.70622 0.70996 0.71355 0.71870 0.72736 0.73058 0.73254 0.73630 0.73838 0.74151 0.74422 0.74528 0.75405 0.75923 0.76140 0.76611 0.76917 0.77027 0.78115 0.78657 0.78950 0.79574 0.79781 0.80472 0.81002 0.81749 0.81927 0.82179 0.83053 0.83417 0.83682 0.84076 0.84388 0.84858 0.85408 0.86488 0.87495 0.87706 0.88029 0.89051 0.89534 0.90106 0.91182 0.92773 0.93310 0.94581 0.95433 0.96577 0.98671 0.99447 0.99731 1.01712 1.01941 1.03291 1.04703 1.05542 1.07731 1.08966 1.11540 1.12841 1.15249 1.15763 1.16188 1.17300 1.19381 1.20931 1.21844 1.22294 1.23694 1.25399 1.26976 1.27688 1.28282 1.28648 1.29759 1.30939 1.31420 1.32518 1.33074 1.34125 1.34682 1.35684 1.36040 1.36581 1.37222 1.37472 1.37907 1.38543 1.38678 1.38841 1.39551 1.39609 1.40744 1.41490 1.45206 1.50672 1.51259 1.55399 1.56132 1.58045 1.59603 1.60726 1.62124 1.63195 1.65286 1.65962 1.68740 1.70701 1.72678 1.74027 1.75084 1.75311 1.75633 1.76104 1.77002 1.77233 1.78053 1.79071 1.79401 1.79968 1.80553 1.81054 1.81685 1.81869 1.82783 1.82844 1.83198 1.83628 1.84202 1.84321 1.85152 1.85360 1.85523 1.85698 1.86104 1.86765 1.88493 1.88962 1.89692 1.90447 1.91764 1.92298 1.92902 1.93361 1.94158 1.96478 1.97488 1.98617 1.99019 2.00269 2.00989 2.02299 2.03212 2.03404 2.04098 2.05196 2.05791 2.06413 2.06624 2.06946 2.07233 2.07655 2.08445 2.09156 2.11447 2.12199 2.13469 2.15105 2.15705 2.18258 2.18630 2.19109 2.19326 2.20057 2.22021 2.22830 2.23447 2.23719 2.24278 2.24702 2.25232 2.25873 2.28151 2.28691 2.30106 2.32372 2.34141 2.34646 2.35280 2.36673 2.37082 2.37646 2.38294 2.38584 2.38829 2.39615 2.39856 2.40382 2.42048 2.42873 2.42926 2.43680 2.44071 2.46629 2.48747 2.49658 2.52824 2.54587 2.58971 2.59964 2.61472 2.62543 2.64878 2.65239 2.66816 2.67162 2.69199 2.69645 2.70340 2.71090 2.71769 2.72256 2.73029 2.73967 2.75266 2.77640 2.80039 2.80372 2.81251 2.81691 2.81802 2.82172 2.82629 2.83302 2.84852 2.86519 2.89559 2.90775 2.92163 2.94963 2.95983 2.96615 2.96669 2.97264 3.04099 3.05386 3.09170 3.13015 3.13947 3.14887 3.15858 3.17204 3.19288 3.20323 3.22074 3.24336 3.24809 3.25828 3.35885 3.36925 3.39810 3.40373 3.48217 3.58640 3.62600 3.65490 3.71446 3.72613 3.74052 3.97711 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 N C C O C C C C C H C H C H H H C C C C C H C C H H H C C C C H C H C H H H C H C H F -0.159204 0.040122 0.176983 -0.240329 0.038343 0.019004 -0.059234 -0.052970 -0.036335 0.043214 -0.035862 0.045335 -0.029316 0.047888 0.049281 0.050485 -0.088014 -0.023502 -0.043372 0.253506 -0.031696 0.054222 -0.093927 -0.018967 0.051110 0.056554 0.058395 0.025775 -0.047580 -0.040090 -0.036920 0.046523 -0.035260 0.037462 -0.022291 0.048322 0.050302 0.052242 0.003475 0.061750 -0.068746 0.064591 -0.211269 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 11 13 17 18 19 20 21 23 24 28 29 30 31 33 35 39 41 43 N C C O C C C C C C C C C C C C C C C C C C C C C C F -0.159204 0.040122 0.176983 -0.240329 0.038343 0.019004 -0.016020 -0.007635 0.011553 0.013419 0.021169 -0.088014 -0.023502 0.010850 0.253506 0.019413 -0.037373 0.039428 0.025775 -0.001057 -0.002629 0.011402 0.015043 0.029952 0.065225 -0.004155 -0.211269 -0.00000 344.022 77.280 397.191 117.855 -65.352 373.553 268.327 50.343 328.872 72.500 -36.688 302.074 -6.1194 -0.0003 0.0005 0.0006 5.4549 6.4611 24.2240 33.3835 40.8767 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1958 33.3323 40.8612 47.8847 49.9882 55.9267 88.4128 92.2402 117.4703 157.0598 172.2886 199.8508 213.2643 245.6525 258.9377 278.5158 299.4322 319.2805 368.5368 370.1859 417.4530 424.0886 424.9083 473.4652 477.9718 491.6323 519.1765 524.0284 550.3431 577.8979 598.1748 630.6604 633.2028 653.7023 656.2317 670.8020 699.7738 712.7582 724.1379 726.8415 758.9199 784.0829 790.2733 791.5357 803.4151 814.7404 845.2212 866.7382 880.2078 882.4338 902.6145 926.6393 927.8317 959.1789 974.1113 978.0773 996.1241 1006.1334 1017.9527 1020.5914 1025.9242 1029.1729 1034.7649 1047.7250 1050.9165 1054.8448 1061.4583 1069.4566 1075.7300 1107.6865 1112.8346 1117.5164 1135.0964 1166.1446 1167.1780 1167.5038 1191.2046 1202.8069 1244.4345 1269.3009 1273.7508 1287.2798 1305.4309 1330.1110 1334.2870 1346.0754 1361.4621 1367.5250 1374.5111 1406.5898 1426.7060 1487.3834 1490.8219 1497.1219 1540.3165 1543.0442 1547.8210 1625.2095 1665.7484 1667.3296 1668.8539 1692.7214 1693.4185 1702.5508 1712.7736 1726.8102 1827.2939 3204.9779 3207.5551 3209.0131 3209.8960 3214.2526 3215.6208 3220.0567 3220.5655 3222.2871 3224.7180 3226.4419 3228.3255 3230.2422 3231.5095 3233.2361 3238.5698 6.8821 6.1947 3.7856 4.0542 5.3355 5.4134 7.2938 5.5699 5.6269 6.2612 6.9230 6.1829 7.0087 6.0568 6.0507 4.9395 4.5745 6.1651 7.8905 5.3821 3.9515 2.9560 3.1100 4.7998 5.2112 5.1764 4.4072 4.1932 3.8687 7.5908 6.9829 6.1083 6.3530 5.9036 4.0469 5.8828 4.5781 3.7875 1.4753 1.5896 4.8523 2.5733 1.7882 2.7365 3.0280 2.2587 6.5626 5.8995 1.2494 1.2585 1.4880 2.9188 2.2669 1.5432 1.4886 1.4989 1.4002 6.0061 5.5394 5.1319 1.3858 1.4099 1.3401 1.3558 1.3783 2.6669 2.3626 1.9063 2.0037 1.4674 2.8091 1.4782 1.4674 1.1105 1.0833 1.0931 1.1237 1.1224 3.7777 2.6718 2.1425 1.9507 1.9677 1.7522 1.7210 2.9806 5.0565 2.8687 6.3303 2.1411 2.5722 2.5025 2.5556 2.7766 2.5973 2.5863 3.2960 9.1521 6.2384 7.0268 6.4912 6.3918 6.3130 7.2423 7.3892 10.2867 13.0610 1.0871 1.0873 1.0906 1.0901 1.0911 1.0932 1.0909 1.0939 1.0955 1.0938 1.0910 1.0973 1.1012 1.0960 1.1004 1.1007 0.0024 0.0041 0.0037 0.0055 0.0079 0.0100 0.0336 0.0279 0.0457 0.0910 0.1211 0.1455 0.1878 0.2153 0.2390 0.2258 0.2416 0.3703 0.6314 0.4346 0.4057 0.3132 0.3308 0.6339 0.7014 0.7372 0.6999 0.6784 0.6904 1.4936 1.4721 1.4314 1.5008 1.4864 1.0268 1.5596 1.3208 1.1337 0.4558 0.4948 1.6466 0.9321 0.6580 1.0102 1.1515 0.8834 2.7623 2.6112 0.5703 0.5774 0.7143 1.4767 1.1498 0.8365 0.8322 0.8448 0.8186 3.5822 3.3820 3.1494 0.8594 0.8799 0.8454 0.8769 0.8969 1.7484 1.5684 1.2846 1.3661 1.0608 2.0496 1.0877 1.1140 0.8897 0.8695 0.8778 0.9395 0.9567 3.4468 2.5362 2.0481 1.9046 1.9757 1.8265 1.8052 3.1820 5.5222 3.1608 7.0465 2.4959 3.0848 3.2619 3.3465 3.6667 3.6307 3.6282 4.6524 14.2426 10.1987 11.5093 10.6514 10.7906 10.6663 12.3687 12.7717 18.0724 25.6946 6.5789 6.5908 6.6167 6.6178 6.6415 6.6604 6.6643 6.6851 6.7017 6.7016 6.6914 6.7377 6.7700 6.7434 6.7774 6.8020 0.8573 2.1260 0.1103 0.2868 0.6826 0.7365 4.5827 1.8034 2.9313 11.6106 0.9957 0.3163 6.2834 2.6391 0.9612 2.1444 0.3830 0.9670 1.9530 0.7082 4.6437 2.0456 2.6193 13.5851 7.8877 11.1203 0.8264 25.1084 6.2200 0.9715 17.4228 1.5321 0.1079 23.0030 11.8720 3.2060 8.2158 4.1163 63.3757 75.6056 0.9675 9.6222 96.4951 50.8939 30.1284 14.9586 31.7113 20.4102 1.1100 1.7733 1.7620 24.9040 48.3730 37.4342 4.4324 2.6693 2.5747 1.0611 4.2402 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