Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevA.03 18-Jul-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 46 46 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm 330.27359999999976 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;43;1;42;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;44;45;46/rA:46nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3449,1.7122,-.7637;-1.1166,.7562,-1.1575;.3018,1.786,.4467;-.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;2.9933,-.5418,2.4651;5.3357,1.7633,1.5815;5.0248,3.3775,.1782;5.3377,.077,2.9329;-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;.1537,2.7559,1.2348;6.7944,2.1536,1.8839;6.8393,2.666,2.8221;7.3975,1.271,1.9302;7.1598,2.795,1.1093; /home/gilberto/opt/g16/g16 Output=/home/gilberto/projects/G12/AKS/AKS661.log nprocshared=44 mem=120GB chk=661.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 R47 R48 R49 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40 43 43 43 2 3 27 40 16 42 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 43 28 29 30 31 32 33 34 35 34 36 37 39 41 44 45 46 1.2902 1.3743 1.4916 1.4556 1.496 1.2584 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 1.0925 1.3953 1.0923 1.3951 1.0924 1.54 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 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 24 24 24 44 44 45 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 43 43 43 43 43 43 3 27 40 40 16 42 42 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 43 43 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44 45 46 45 46 46 126.1693 117.446 124.3954 118.1578 114.9166 122.521 122.3985 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 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 D113 D114 3 3 2 2 1 1 40 40 1 1 27 27 1 1 42 42 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 20 20 20 22 22 22 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 43 43 43 43 43 43 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 27 40 16 42 28 29 28 29 4 41 4 41 17 38 17 38 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 43 22 43 20 43 20 43 44 45 46 44 45 46 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 178.0855 -1.5706 61.1714 -123.3806 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 0.426 101.6925 -138.3075 -18.3075 -77.9391 42.0609 162.0609 -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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 46 1.00e+00 60 F Berny optimization. local minimum Step number 9 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00554 0.00852 0.00884 0.01253 0.01359 0.01509 0.01664 0.01687 0.01729 0.01742 0.01879 0.01933 0.01977 0.02056 0.02065 0.02080 0.02106 0.02115 0.02116 0.02126 0.02128 0.02134 0.02146 0.02147 0.02150 0.02153 0.02155 0.02160 0.02160 0.02164 0.02165 0.02166 0.02168 0.02170 0.02174 0.02176 0.02388 0.02647 0.03264 0.06724 0.06851 0.07004 0.12741 0.15706 0.15912 0.15986 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16054 0.16126 0.20514 0.21677 0.21996 0.22000 0.22001 0.22004 0.22005 0.22589 0.22924 0.23440 0.23508 0.23528 0.24428 0.24619 0.24852 0.24963 0.24982 0.25038 0.25121 0.25338 0.26080 0.27634 0.32244 0.33290 0.33496 0.34381 0.34458 0.34467 0.34484 0.34518 0.34522 0.34532 0.34538 0.34539 0.34540 0.34540 0.34544 0.34556 0.34568 0.34576 0.34617 0.34990 0.35892 0.36804 0.37205 0.37224 0.40010 0.41750 0.41827 0.41917 0.41983 0.42043 0.42185 0.45319 0.45478 0.45608 0.45701 0.45870 0.45883 0.46242 0.46481 0.46516 0.46745 0.46825 0.46905 0.48000 0.51069 0.52907 0.67711 0.83204 -6.24314264e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 2.43826 2.59691 2.81885 2.74995 2.82745 2.29020 2.81932 2.75364 2.57831 2.65063 2.65200 2.63321 2.06442 2.63291 2.06549 2.63626 2.06433 2.63629 2.06429 2.06443 2.79794 2.56258 2.65006 2.65200 2.63074 2.06542 2.62799 2.06445 2.64546 2.06591 2.64907 2.06646 2.84295 2.64920 2.65002 2.63410 2.06391 2.62955 2.06303 2.63547 2.06403 2.63889 2.06423 2.06459 2.06668 2.06377 2.08335 2.07924 2.07713 2.20032 2.04976 2.17041 2.06300 2.00469 2.13846 2.13734 2.02242 2.08117 2.17793 2.12129 2.09069 2.07120 2.10499 2.09204 2.08590 2.10602 2.08985 2.08712 2.09827 2.08821 2.09667 2.09704 2.08888 2.09726 2.08878 2.09730 2.09709 2.05712 2.06737 2.15486 2.09497 2.12766 2.06044 2.10962 2.09371 2.07973 2.10821 2.09574 2.07905 2.11545 2.08158 2.08615 2.11683 2.08147 2.08486 2.05578 2.11890 2.10826 2.11710 2.08729 2.07859 2.10094 2.09842 2.08359 2.10234 2.07559 2.10522 2.09636 2.08945 2.09737 2.09602 2.09082 2.09634 2.09211 2.09546 2.09562 2.22447 2.00460 2.05363 2.18357 2.03334 2.06252 1.93102 1.94278 1.94629 1.87024 1.87825 1.89232 3.10617 -0.03024 1.07607 -2.14270 2.72611 -0.39298 -0.42034 2.74376 -0.58968 2.64691 2.55714 -0.48946 2.16132 -1.07091 -0.90316 2.14781 -2.42759 0.71958 0.65492 -2.48110 -2.71386 0.39293 0.49051 -2.68589 -3.04218 0.00297 0.03467 3.07982 -3.12813 0.03743 0.00795 -3.10968 3.12216 0.00202 -0.01402 -3.13416 0.00131 -3.13175 3.11901 -0.01405 0.01085 -3.12845 3.13102 -0.00827 -0.00467 3.14157 3.12835 -0.00859 -0.00137 3.13557 3.13792 -0.00833 -0.58842 2.56950 2.64871 -0.47656 0.08859 -3.01735 3.13413 0.02818 -3.11591 0.00830 0.00999 3.13419 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0.00006 0.00006 0.00005 -0.00009 -0.00003 -0.00006 0.00008 -0.00004 0.00007 -0.00002 -0.00001 -0.00006 0.00007 -0.00001 0.00001 -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 0.00008 -0.00012 0.00004 -0.00003 -0.00000 0.00003 -0.00002 -0.00002 0.00004 -0.00003 -0.00002 0.00004 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00005 -0.00003 0.00005 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00000 0.00004 0.00004 0.00002 -0.00006 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00004 -0.00042 -0.00050 0.00052 0.00059 -0.00023 -0.00020 -0.00016 -0.00013 0.00025 0.00029 0.00017 0.00021 -0.00026 -0.00022 -0.00033 -0.00029 0.00027 0.00030 0.00016 0.00020 -0.00013 -0.00011 -0.00002 0.00001 0.00011 0.00007 -0.00000 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00001 0.00002 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 -0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00002 0.00000 -0.00015 -0.00018 -0.00018 -0.00021 0.00002 -0.00000 0.00006 0.00004 0.00001 0.00003 0.00004 0.00006 -0.00002 -0.00004 -0.00005 -0.00007 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00004 0.00003 -0.00003 -0.00006 -0.00004 -0.00007 0.00003 0.00005 0.00003 0.00006 0.00102 0.00099 0.00097 0.00100 0.00097 0.00094 -0.00004 -0.00005 -0.00007 -0.00008 0.00004 0.00000 0.00006 0.00003 0.00003 0.00001 0.00004 0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 2.43830 2.59691 2.81883 2.74994 2.82752 2.29018 2.81933 2.75363 2.57831 2.65063 2.65200 2.63321 2.06442 2.63291 2.06549 2.63626 2.06433 2.63629 2.06429 2.06443 2.79787 2.56259 2.65005 2.65201 2.63074 2.06543 2.62799 2.06445 2.64546 2.06591 2.64908 2.06646 2.84292 2.64922 2.65001 2.63409 2.06390 2.62955 2.06303 2.63547 2.06403 2.63888 2.06423 2.06459 2.06668 2.06376 2.08341 2.07931 2.07718 2.20023 2.04974 2.17035 2.06309 2.00465 2.13853 2.13731 2.02240 2.08111 2.17799 2.12128 2.09070 2.07119 2.10500 2.09204 2.08591 2.10602 2.08985 2.08712 2.09827 2.08821 2.09667 2.09704 2.08888 2.09726 2.08877 2.09731 2.09710 2.05721 2.06726 2.15490 2.09495 2.12766 2.06047 2.10960 2.09369 2.07977 2.10818 2.09572 2.07909 2.11546 2.08158 2.08614 2.11685 2.08147 2.08484 2.05576 2.11895 2.10823 2.11714 2.08725 2.07857 2.10094 2.09842 2.08358 2.10235 2.07559 2.10521 2.09636 2.08945 2.09736 2.09602 2.09082 2.09634 2.09211 2.09546 2.09562 2.22443 2.00460 2.05367 2.18361 2.03336 2.06246 1.93103 1.94277 1.94632 1.87021 1.87827 1.89229 3.10575 -0.03074 1.07659 -2.14211 2.72588 -0.39318 -0.42050 2.74363 -0.58943 2.64720 2.55730 -0.48925 2.16106 -1.07112 -0.90348 2.14752 -2.42732 0.71988 0.65508 -2.48090 -2.71399 0.39282 0.49049 -2.68588 -3.04207 0.00304 0.03467 3.07978 -3.12813 0.03743 0.00792 -3.10971 3.12215 0.00203 -0.01399 -3.13412 0.00132 -3.13175 3.11903 -0.01404 0.01085 -3.12845 3.13100 -0.00829 -0.00466 3.14157 3.12837 -0.00859 -0.00139 3.13557 3.13790 -0.00833 -0.58856 2.56932 2.64853 -0.47677 0.08861 -3.01735 3.13419 0.02822 -3.11589 0.00833 0.01002 3.13425 3.11953 -0.04324 -0.00608 3.11434 -0.00880 3.13103 -3.13316 0.00667 0.00079 3.13434 -3.11983 0.01372 0.00324 -3.11482 -3.13658 0.02854 0.00073 3.11894 -3.13281 -0.01460 1.77999 -2.42570 -0.30995 -1.33736 0.74012 2.85588 -3.11702 0.00087 0.00215 3.12004 3.12235 -0.02837 0.00280 3.13526 -0.00584 3.13130 -3.12393 0.01321 -0.00405 3.13320 -3.13636 0.00089 0.00458 -3.13681 -3.13254 0.00925 0.00035 -3.14144 -3.13689 0.00450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.001595 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.748845e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40 43 43 43 2 3 27 40 16 42 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 43 28 29 30 31 32 33 34 35 34 36 37 39 41 44 45 46 1.2903 1.3742 1.4917 1.4552 1.4962 1.2119 1.4919 1.4572 1.3644 1.4027 1.4034 1.3934 1.0924 1.3933 1.093 1.395 1.0924 1.3951 1.0924 1.0924 1.4806 1.3561 1.4024 1.4034 1.3921 1.093 1.3907 1.0925 1.3999 1.0932 1.4018 1.0935 1.5044 1.4019 1.4023 1.3939 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0936 1.0921 1.1025 1.1003 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 24 24 24 44 44 45 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 43 43 43 43 43 43 3 27 40 40 16 42 42 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 43 43 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44 45 46 45 46 46 126.069 117.4427 124.3553 118.2013 114.8601 122.5247 122.4604 115.8759 119.2425 124.786 121.5408 119.7876 118.6708 120.6072 119.8652 119.5135 120.6659 119.7397 119.5832 120.222 119.6456 120.1306 120.1515 119.6842 120.1641 119.6781 120.1666 120.1547 117.8644 118.4517 123.4645 120.0331 121.9058 118.0547 120.8721 119.9609 119.1596 120.7916 120.077 119.1205 121.2065 119.2659 119.5275 121.2854 119.2595 119.4535 117.7874 121.404 120.7946 121.3008 119.5927 119.0941 120.3748 120.2305 119.381 120.4554 118.9223 120.6202 120.1127 119.7165 120.1703 120.0931 119.7951 120.1113 119.8689 120.0608 120.0703 127.4525 114.8551 117.6642 125.1096 116.502 118.1737 110.6395 111.3128 111.5141 107.1568 107.616 108.422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 D110 D111 D112 D113 3 3 2 2 1 1 40 40 1 1 27 27 1 1 42 42 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 20 20 20 22 22 22 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 43 43 43 43 43 43 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 27 40 16 42 28 29 28 29 4 41 4 41 17 38 17 38 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 43 22 43 20 43 20 43 44 45 46 44 45 46 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 177.9704 -1.7327 61.6542 -122.7677 156.1944 -22.5159 -24.0837 157.206 -33.7859 151.6569 146.5131 -28.0441 123.8342 -61.3584 -51.747 123.0603 -139.0905 41.2289 37.5241 -142.1564 -155.493 22.5131 28.104 -153.8899 -174.3043 0.1699 1.9865 176.4607 -179.2287 2.1447 0.4553 -178.1713 178.8866 0.1157 -0.8031 -179.574 0.0749 -179.4363 178.7064 -0.8049 0.6215 -179.2468 179.3943 -0.474 -0.2678 179.9989 179.241 -0.4922 -0.0782 179.6551 179.7894 -0.4773 -33.7138 147.2214 151.7597 -27.305 5.0759 -172.8814 179.5721 1.6149 -178.5283 0.4756 0.5721 179.576 178.7369 -2.4748 -0.3456 178.4427 -0.5039 179.3942 -179.5157 0.3824 0.0443 179.5838 -178.7554 0.7841 0.1874 -178.4628 -179.7105 1.6393 0.0403 178.6991 -179.4983 -0.8395 101.9276 -139.0396 -17.8141 -76.6823 42.3506 163.576 -178.5897 0.0528 0.1268 178.7694 178.8956 -1.6255 0.1567 179.6357 -0.3363 179.4097 -178.9904 0.7556 -0.2311 179.5205 -179.7011 0.0505 0.2617 -179.7255 -179.4831 0.5297 0.0212 -179.9917 -179.7297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 330.27359999999976 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0.000001910 -0.000002197 0.000002303 0.000002768 -0.000002271 0.000002533 0.000001108 -0.000002788 0.000002749 0.000002703 -0.000001485 0.000002349 0.000001738 -0.000001477 0.000001371 0.000003037 -0.000002636 0.000001888 0.000003352 -0.000001327 0.000003187 0.000002481 -0.000002364 0.000002978 0.000003604 0.000020202 0.000014266 0.000009099 0.000000115 -0.000002426 -0.000005584 0.000004458 0.000002457 -0.000006145 0.000006812 -0.000007907 0.000009746 -0.000002232 -0.000009727 -0.000002933 -0.000004120 -0.000003859 -0.000000750 -0.000002507 0.000002835 -0.000002187 -0.000003319 0.000001484 -0.000002789 0.000014068 0.000008584 -0.000001791 0.000003342 -0.000000657 -0.000001535 0.000001658 -0.000000299 0.000001052 -0.000001338 0.000005020 0.000010224 -0.000001712 -0.000003219 -0.000009382 0.000006108 -0.000002292 -0.000000317 -0.000001691 -0.000002880 0.000002278 0.000000506 0.000001244 -0.000003714 -0.000000835 -0.000002214 -0.000002381 0.000001091 -0.000000175 -0.000002115 0.000000123 0.000000115 0.000000714 -0.000001111 -0.000000855 0.000000313 0.000001033 -0.000001352 -0.000001726 0.000000306 -0.000001664 -0.000000586 -0.000003855 -0.000015244 -0.000004833 -0.000001161 0.000001769 0.000001397 0.000005570 0.000003134 0.000002201 0.000002872 -0.000004189 0.000005590 0.000007940 -0.000026872 -0.000013575 -0.000018883 -0.000003761 -0.000003352 0.000004051 -0.000004275 -0.000000831 0.000004559 -0.000003524 -0.000003610 0.000003641 -0.000002683 -0.000001744 330.27359999999976 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;43;1;42;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;44;45;46/rA:46nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3429,1.7072,-.7631;-1.117,.7528,-1.1566;.299,1.7803,.4497;-.5392,-1.0598,.4693;-.9346,-2.3489,1.1078;-1.6798,-3.3134,.4136;-.564,-2.6117,2.4356;-2.0522,-4.5041,1.0342;-1.9531,-3.1421,-.6301;-.9431,-3.7996,3.0573;.0108,-1.8694,2.9952;-1.6877,-4.7498,2.3582;-2.6246,-5.2484,.4759;-.6564,-3.9823,4.0955;-1.9802,-5.6836,2.8438;1.2747,.6768,.7125;2.6722,1.0496,1.0293;3.2476,2.1832,.4372;3.4639,.2866,1.9013;4.5695,2.5325,.699;2.6614,2.7959,-.2523;4.7824,.6436,2.1623;3.0413,-.5885,2.4004;5.3624,1.7724,1.567;4.9946,3.4161,.2154;5.3746,.0349,2.8513;-1.7528,.8925,-2.4988;-2.1834,-.2293,-3.2209;-1.901,2.1665,-3.0657;-2.7485,-.0786,-4.4862;-2.0586,-1.2317,-2.8057;-2.4707,2.3156,-4.3264;-1.5703,3.0386,-2.4983;-2.8957,1.1929,-5.0399;-3.0715,-.9607,-5.0435;-2.5881,3.3137,-4.7544;-3.3428,1.3104,-6.0298;.813,-.5975,.7539;1.5109,-1.3806,1.0635;-1.4119,-.4398,-.3767;-2.3798,-.9126,-.5563;.1491,2.711,1.2113;6.7807,2.165,1.8796;6.841,2.649,2.8683;7.442,1.2861,1.9075;7.1756,2.8735,1.1378; Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevA.03 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 0 0 0 330.27359999999976 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;43;1;42;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;44;45;46/rA:46nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3429,1.7072,-.7631;-1.117,.7528,-1.1566;.299,1.7803,.4497;-.5392,-1.0598,.4693;-.9346,-2.3489,1.1078;-1.6798,-3.3134,.4136;-.564,-2.6117,2.4356;-2.0522,-4.5041,1.0342;-1.9531,-3.1421,-.6301;-.9431,-3.7996,3.0573;.0108,-1.8694,2.9952;-1.6877,-4.7498,2.3582;-2.6246,-5.2484,.4759;-.6564,-3.9823,4.0955;-1.9802,-5.6836,2.8438;1.2747,.6768,.7125;2.6722,1.0496,1.0293;3.2476,2.1832,.4372;3.4639,.2866,1.9013;4.5695,2.5325,.699;2.6614,2.7959,-.2523;4.7824,.6436,2.1623;3.0413,-.5885,2.4004;5.3624,1.7724,1.567;4.9946,3.4161,.2154;5.3746,.0349,2.8513;-1.7528,.8925,-2.4988;-2.1834,-.2293,-3.2209;-1.901,2.1665,-3.0657;-2.7485,-.0786,-4.4862;-2.0586,-1.2317,-2.8057;-2.4707,2.3156,-4.3264;-1.5703,3.0386,-2.4983;-2.8957,1.1929,-5.0399;-3.0715,-.9607,-5.0435;-2.5881,3.3137,-4.7544;-3.3428,1.3104,-6.0298;.813,-.5975,.7539;1.5109,-1.3806,1.0635;-1.4119,-.4398,-.3767;-2.3798,-.9126,-.5563;.1491,2.711,1.2113;6.7807,2.165,1.8796;6.841,2.649,2.8683;7.442,1.2861,1.9075;7.1756,2.8735,1.1378; 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 R47 R48 R49 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40 43 43 43 2 3 27 40 16 42 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 43 28 29 30 31 32 33 34 35 34 36 37 39 41 44 45 46 1.2903 1.3742 1.4917 1.4552 1.4962 1.2119 1.4919 1.4572 1.3644 1.4027 1.4034 1.3934 1.0924 1.3933 1.093 1.395 1.0924 1.3951 1.0924 1.0924 1.4806 1.3561 1.4024 1.4034 1.3921 1.093 1.3907 1.0925 1.3999 1.0932 1.4018 1.0935 1.5044 1.4019 1.4023 1.3939 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0936 1.0921 1.1025 1.1003 1.0992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 24 24 24 44 44 45 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 43 43 43 43 43 43 3 27 40 40 16 42 42 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 43 43 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44 45 46 45 46 46 126.069 117.4427 124.3553 118.2013 114.8601 122.5247 122.4604 115.8759 119.2425 124.786 121.5408 119.7876 118.6708 120.6072 119.8652 119.5135 120.6659 119.7397 119.5832 120.222 119.6456 120.1306 120.1515 119.6842 120.1641 119.6781 120.1666 120.1547 117.8644 118.4517 123.4645 120.0331 121.9058 118.0547 120.8721 119.9609 119.1596 120.7916 120.077 119.1205 121.2065 119.2659 119.5275 121.2854 119.2595 119.4535 117.7874 121.404 120.7946 121.3008 119.5927 119.0941 120.3748 120.2305 119.381 120.4554 118.9223 120.6202 120.1127 119.7165 120.1703 120.0931 119.7951 120.1113 119.8689 120.0608 120.0703 127.4525 114.8551 117.6642 125.1096 116.502 118.1737 110.6395 111.3128 111.5141 107.1568 107.616 108.422 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D109 D110 D111 D112 D113 D114 3 3 2 2 1 1 40 40 1 1 27 27 1 1 42 42 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 20 20 20 22 22 22 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 43 43 43 43 43 43 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 27 40 16 42 28 29 28 29 4 41 4 41 17 38 17 38 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 43 22 43 20 43 20 43 44 45 46 44 45 46 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 177.9704 -1.7327 61.6542 -122.7677 156.1944 -22.5159 -24.0837 157.206 -33.7859 151.6569 146.5131 -28.0441 123.8342 -61.3584 -51.747 123.0603 -139.0905 41.2289 37.5241 -142.1564 -155.493 22.5131 28.104 -153.8899 -174.3043 0.1699 1.9865 176.4607 -179.2287 2.1447 0.4553 -178.1713 178.8866 0.1157 -0.8031 -179.574 0.0749 -179.4363 178.7064 -0.8049 0.6215 -179.2468 179.3943 -0.474 -0.2678 179.9989 179.241 -0.4922 -0.0782 179.6551 179.7894 -0.4773 -33.7138 147.2214 151.7597 -27.305 5.0759 -172.8814 179.5721 1.6149 -178.5283 0.4756 0.5721 179.576 178.7369 -2.4748 -0.3456 178.4427 -0.5039 179.3942 -179.5157 0.3824 0.0443 179.5838 -178.7554 0.7841 0.1874 -178.4628 -179.7105 1.6393 0.0403 178.6991 -179.4983 -0.8395 101.9276 -139.0396 -17.8141 -76.6823 42.3506 163.576 -178.5897 0.0528 0.1268 178.7694 178.8956 -1.6255 0.1567 179.6357 -0.3363 179.4097 -178.9904 0.7556 -0.2311 179.5205 -179.7011 0.0505 0.2617 -179.7255 -179.4831 0.5297 0.0212 -179.9917 -179.7297 0.2575 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00007 0.00468 0.00535 0.00579 0.01030 0.01193 0.01392 0.01560 0.01653 0.01673 0.01710 0.01788 0.01819 0.01835 0.01842 0.01913 0.01924 0.02114 0.02163 0.02224 0.02310 0.02343 0.02367 0.02450 0.02481 0.02514 0.02637 0.02666 0.02672 0.02690 0.02802 0.02843 0.02858 0.02941 0.02987 0.03004 0.03020 0.03048 0.03082 0.03572 0.05472 0.05641 0.06674 0.10532 0.10769 0.10817 0.11030 0.11450 0.11475 0.11690 0.11761 0.11850 0.11981 0.12099 0.12124 0.12190 0.12439 0.12570 0.12610 0.12890 0.13159 0.14257 0.14462 0.16905 0.17240 0.17930 0.18570 0.18719 0.18883 0.19101 0.19245 0.19254 0.19299 0.19777 0.19913 0.19939 0.20122 0.20241 0.21053 0.21903 0.24738 0.25988 0.27144 0.29554 0.30067 0.30205 0.31383 0.32565 0.32966 0.33445 0.34075 0.34548 0.34791 0.34905 0.35870 0.36073 0.36144 0.36273 0.36295 0.36366 0.36399 0.36409 0.36444 0.36456 0.36489 0.36604 0.36622 0.36767 0.36867 0.36970 0.37119 0.38058 0.40068 0.43206 0.43212 0.43325 0.44099 0.44208 0.44573 0.48543 0.48836 0.48962 0.48989 0.49092 0.49171 0.52488 0.52608 0.52739 0.54887 0.55187 0.66432 0.89332 Angle between quadratic step and forces= 85.18 degrees. 1 2 3 0.00618121 0.00008642 0.00000001 0.00008354 0.00000007 0.00000007 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 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 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 2.43826 2.59691 2.81885 2.74995 2.82745 2.29020 2.81932 2.75364 2.57831 2.65063 2.65200 2.63321 2.06442 2.63291 2.06549 2.63626 2.06433 2.63629 2.06429 2.06443 2.79794 2.56258 2.65006 2.65200 2.63074 2.06542 2.62799 2.06445 2.64546 2.06591 2.64907 2.06646 2.84295 2.64920 2.65002 2.63410 2.06391 2.62955 2.06303 2.63547 2.06403 2.63889 2.06423 2.06459 2.06668 2.06377 2.08335 2.07924 2.07713 2.20032 2.04976 2.17041 2.06300 2.00469 2.13846 2.13734 2.02242 2.08117 2.17793 2.12129 2.09069 2.07120 2.10499 2.09204 2.08590 2.10602 2.08985 2.08712 2.09827 2.08821 2.09667 2.09704 2.08888 2.09726 2.08878 2.09730 2.09709 2.05712 2.06737 2.15486 2.09497 2.12766 2.06044 2.10962 2.09371 2.07973 2.10821 2.09574 2.07905 2.11545 2.08158 2.08615 2.11683 2.08147 2.08486 2.05578 2.11890 2.10826 2.11710 2.08729 2.07859 2.10094 2.09842 2.08359 2.10234 2.07559 2.10522 2.09636 2.08945 2.09737 2.09602 2.09082 2.09634 2.09211 2.09546 2.09562 2.22447 2.00460 2.05363 2.18357 2.03334 2.06252 1.93102 1.94278 1.94629 1.87024 1.87825 1.89232 3.10617 -0.03024 1.07607 -2.14270 2.72611 -0.39298 -0.42034 2.74376 -0.58968 2.64691 2.55714 -0.48946 2.16132 -1.07091 -0.90316 2.14781 -2.42759 0.71958 0.65492 -2.48110 -2.71386 0.39293 0.49051 -2.68589 -3.04218 0.00297 0.03467 3.07982 -3.12813 0.03743 0.00795 -3.10968 3.12216 0.00202 -0.01402 -3.13416 0.00131 -3.13175 3.11901 -0.01405 0.01085 -3.12845 3.13102 -0.00827 -0.00467 3.14157 3.12835 -0.00859 -0.00137 3.13557 3.13792 -0.00833 -0.58842 2.56950 2.64871 -0.47656 0.08859 -3.01735 3.13413 0.02818 -3.11591 0.00830 0.00999 3.13419 3.11955 -0.04319 -0.00603 3.11441 -0.00880 3.13102 -3.13314 0.00667 0.00077 3.13433 -3.11987 0.01368 0.00327 -3.11476 -3.13654 0.02861 0.00070 3.11889 -3.13284 -0.01465 1.77897 -2.42670 -0.31091 -1.33836 0.73916 2.85494 -3.11698 0.00092 0.00221 3.12011 3.12232 -0.02837 0.00274 3.13523 -0.00587 3.13129 -3.12397 0.01319 -0.00403 3.13322 -3.13638 0.00088 0.00457 -3.13680 -3.13257 0.00925 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2.09636 2.08945 2.09736 2.09602 2.09082 2.09634 2.09211 2.09546 2.09562 2.22443 2.00462 2.05365 2.18362 2.03340 2.06241 1.93141 1.94225 1.94648 1.86970 1.87911 1.89195 3.10565 -0.03091 1.07669 -2.14198 2.72574 -0.39334 -0.42057 2.74354 -0.58931 2.64741 2.55735 -0.48912 2.16097 -1.07117 -0.90361 2.14743 -2.42692 0.72023 0.65543 -2.48061 -2.71425 0.39256 0.49030 -2.68607 -3.04194 0.00309 0.03473 3.07976 -3.12820 0.03736 0.00790 -3.10973 3.12221 0.00209 -0.01398 -3.13411 0.00132 -3.13174 3.11904 -0.01403 0.01086 -3.12845 3.13101 -0.00829 -0.00465 3.14158 3.12837 -0.00858 -0.00140 3.13555 3.13789 -0.00834 -0.58853 2.56926 2.64852 -0.47688 0.08874 -3.01722 3.13436 0.02840 -3.11594 0.00842 0.01008 3.13443 3.11963 -0.04325 -0.00608 3.11423 -0.00876 3.13119 -3.13325 0.00670 0.00065 3.13411 -3.11986 0.01361 0.00306 -3.11615 -3.13688 0.02709 0.00095 3.12033 -3.13250 -0.01312 1.80919 -2.39725 -0.28217 -1.30937 0.76738 2.88246 -3.11704 0.00085 0.00214 3.12003 3.12238 -0.02835 0.00280 3.13526 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1.395049 3.403706 1.395065 3.404071 0.000000 7.424348 6.399405 7.612528 4.679013 3.415039 2.154259 3.877954 1.092394 2.471976 3.404481 4.970932 2.160889 0.000000 7.488258 7.086446 6.885583 4.658712 3.416331 3.879544 2.154517 3.404715 4.971787 1.092378 2.473860 2.161247 4.310285 0.000000 8.385404 7.627372 8.163142 5.393956 3.902244 3.407991 3.407161 2.161316 4.304495 2.161204 4.305301 1.092447 2.492386 2.492750 0.000000 2.419919 3.036428 1.496222 2.522982 3.767278 4.973945 4.143027 6.165545 5.177408 5.518624 3.645717 6.397863 7.097102 6.072929 7.456039 0.000000 3.568760 4.384543 2.549834 3.882824 4.956296 6.193073 5.084899 7.291329 6.458866 6.379502 4.412288 7.376177 8.247836 6.767601 8.382951 1.480604 0.000000 3.815703 4.861727 2.976016 4.985795 6.203251 7.381861 6.443074 8.553605 7.519645 7.760187 5.783014 8.724327 9.471671 8.163098 9.747231 2.497437 1.402353 0.000000 4.858951 5.527496 3.788768 4.459665 5.188675 6.452173 4.990987 7.357319 6.892595 6.120058 4.215305 7.218965 8.350917 6.325668 8.134519 2.521517 1.403380 2.405673 0.000000 5.191476 6.240800 4.343416 6.249573 7.368247 8.562128 7.472128 9.668199 8.747144 8.720482 6.740284 9.743653 10.599440 9.016016 10.724035 3.781487 2.430662 1.392130 2.777087 0.000000 3.236085 4.389578 2.665517 5.062726 6.422631 7.524139 6.846223 8.784268 7.529684 8.212592 6.271895 9.092158 9.653124 8.709422 10.150528 2.710025 2.166129 1.092974 3.402754 2.148340 0.000000 5.996532 6.769801 4.932106 5.838456 6.538424 7.776577 6.265459 8.630359 8.215575 7.302358 5.456827 8.425538 9.613687 7.397015 9.286073 3.795622 2.429323 2.775179 1.390674 2.398882 3.867997 0.000000 5.170228 5.634118 4.115398 4.095317 4.536260 5.801807 4.134377 6.568283 6.375651 5.159290 3.343421 6.299373 7.584254 5.297514 7.167475 2.751516 2.167868 3.402749 1.092461 3.869250 4.316873 2.146191 0.000000 6.163169 7.102156 5.185186 6.637466 7.539807 8.762893 7.422805 9.729104 9.082758 8.545660 6.628904 9.636924 10.689950 8.702612 10.542181 4.317369 2.837069 2.432553 2.433892 1.399919 3.413615 1.401825 3.414109 0.000000 5.689224 6.806422 4.977863 7.121886 8.317858 9.480093 8.494818 10.632831 9.591398 9.767221 7.778260 10.766920 11.540928 10.085800 11.762704 4.646300 3.414110 2.149697 3.870249 1.093231 2.459124 3.394394 4.962461 2.159502 0.000000 6.967784 7.662840 5.880024 6.468793 6.966196 8.180292 6.514929 8.891658 8.712529 7.393180 5.693601 8.544765 9.876375 7.352414 9.316379 4.668503 3.413510 3.868618 2.148563 3.393855 4.961484 1.093521 2.456829 2.160656 4.303945 0.000000 2.379894 1.491672 3.700251 3.754131 4.917659 5.116283 6.167730 6.457120 4.450785 7.317191 6.397014 7.445090 6.878842 8.273394 8.475858 4.418697 5.661480 5.940586 6.851425 7.272396 5.306139 8.030968 7.012760 8.242040 7.698267 8.953088 0.000000 3.630169 2.522549 4.865681 4.124457 4.979020 4.793260 6.347871 6.033043 3.905103 7.328198 6.793025 7.197750 6.249198 8.363421 8.159224 5.315274 6.578522 6.978454 7.641741 8.282290 6.437180 8.846694 7.682880 9.158118 8.753386 9.698714 1.401897 0.000000 2.817846 2.501523 4.165015 4.975888 6.224217 6.494878 7.408339 7.831271 5.840864 8.602507 7.528451 8.791986 8.249040 9.520421 9.826151 5.155507 6.239408 6.227303 7.549006 7.494990 5.396938 8.620845 7.867319 8.624051 7.738013 9.617060 1.402328 2.417370 0.000000 4.778839 3.799927 6.091532 5.513715 6.303807 5.967779 7.687713 7.109500 4.988698 8.602951 8.172678 8.354125 7.166893 9.657186 9.259404 6.616969 7.815219 8.081469 8.917867 9.341237 7.446916 10.071697 9.011542 10.288593 9.709513 10.946978 2.425796 1.393903 2.788701 0.000000 3.968997 2.746760 5.022834 3.614436 4.222273 3.852417 5.622306 5.045171 2.897234 6.497249 6.191952 6.259453 5.217562 7.560336 7.193302 5.208844 6.503260 7.094709 7.413510 8.389607 6.709753 8.660128 7.316226 9.122376 8.970940 9.426490 2.167932 1.092174 3.411793 2.151655 0.000000 4.194586 3.784480 5.547028 6.174351 7.324471 7.401247 8.581325 8.684428 6.611842 9.708174 8.790782 9.757893 8.960972 10.671585 10.753623 6.488818 7.532297 7.443758 8.838618 8.652579 6.570230 9.874540 9.168764 9.817593 8.807425 10.875150 2.425062 2.789418 1.391497 2.415541 3.881428 0.000000 2.507938 2.688905 3.710573 5.163943 6.514073 6.988463 7.568512 8.342839 6.468173 8.832840 7.534348 9.179229 8.867422 9.674983 10.236386 4.897059 5.864986 5.706236 7.229997 6.940882 4.796900 8.234884 7.643272 8.135813 7.113668 9.266616 2.153865 3.402521 1.091707 3.880350 4.309118 2.162311 0.000000 5.007178 4.293872 6.378665 6.401489 7.361042 7.178159 8.706076 8.370319 6.255147 9.710983 9.076808 9.565922 8.484550 10.735557 10.501357 7.123855 8.237525 8.289778 9.457623 9.511021 7.508158 10.541662 9.683999 10.591669 9.737465 11.489514 2.802479 2.416313 2.415556 1.394633 3.401614 1.396439 3.409263 0.000000 5.734474 4.675906 7.003506 6.067391 6.658237 6.103434 8.059193 7.108649 5.048465 8.843805 8.657194 8.429525 7.003368 9.923876 9.257804 7.396148 8.597076 8.936106 9.617569 10.176664 8.362672 10.778715 9.639324 11.058912 10.577090 11.604077 3.413055 2.155307 3.880907 1.092235 2.471204 3.407237 4.972549 2.160806 0.000000 4.853058 4.654717 6.145744 7.114254 8.316549 8.452908 9.534391 9.742341 7.687005 10.692450 9.678603 10.789801 10.033262 11.631132 11.792156 7.194600 8.139298 7.892255 9.491544 9.032296 6.935052 10.454432 9.905016 10.273601 9.066869 11.489182 3.412927 3.881745 2.154077 3.406664 4.973771 1.092343 2.490353 2.161892 4.311358 0.000000 6.074096 5.386381 7.447705 7.464338 8.374702 8.103237 9.734905 9.239807 7.135285 10.697978 10.139456 10.479674 9.265904 11.736710 11.380445 8.196480 9.277876 9.274632 10.501547 10.458305 8.463894 11.557437 10.743904 11.563136 10.627797 12.509726 3.895010 3.406526 3.405575 2.159886 4.301853 2.161611 4.312807 1.092532 2.490846 2.491877 0.000000 2.991569 3.032954 2.451702 1.457162 2.499337 3.702113 2.963320 4.852763 4.005213 4.317728 2.698962 5.105749 5.790073 4.978074 6.167509 1.356058 2.499070 3.709437 3.020817 4.889966 3.993059 4.390874 2.770592 5.193726 5.821057 5.060280 4.402701 4.991410 5.440170 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8.465211 8.585743 8.522894 2.724793 2.757876 4.000873 4.034344 2.294579 4.964177 4.476437 4.980167 4.540465 5.960624 5.985678 3.465578 4.240327 1.092098 0.000000 2.268955 3.323320 1.211920 3.904264 5.175700 6.346207 5.508123 7.545531 6.486040 6.854838 4.917474 7.768729 8.460866 7.332622 8.813019 2.377790 3.026500 3.237115 4.164421 4.453654 2.908771 5.162053 4.546006 5.309100 4.996821 6.095648 4.548485 5.807809 4.774057 6.974223 6.046130 6.138870 4.101749 7.117067 7.935746 6.591290 8.160182 3.405391 4.314865 3.858271 4.759204 0.000000 7.611778 8.578238 6.648616 8.122155 8.971989 10.185341 8.779010 11.100077 10.523433 9.829579 7.959408 10.943397 12.057708 9.899940 11.801883 5.821699 4.341294 3.816149 3.811808 2.533352 4.680948 2.527408 4.672900 1.504422 2.743064 2.731047 9.675209 10.587883 9.991352 11.677450 10.565198 11.141144 9.469247 11.935511 12.440432 11.537060 12.875324 6.671702 6.403773 8.887838 9.965924 6.687526 0.000000 8.104526 9.117319 7.028629 8.601052 9.409464 10.685448 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2.164327 2.429384 3.773238 9.842067 10.780451 10.027686 11.782761 10.847860 11.100489 9.473052 11.933993 12.566355 11.412406 12.824037 7.257979 7.084671 9.328287 10.416860 7.028832 1.099168 1.776812 1.784146 0.000000 0.1969727 0.1319823 0.0849980 1 -1092.94983727 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.51D-14 1.00D-09 XBig12= 1.61D+02 5.07D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.51D-14 1.00D-09 XBig12= 1.45D+01 6.18D-01. 138 vectors produced by pass 2 Test12= 3.51D-14 1.00D-09 XBig12= 3.98D-01 1.15D-01. 138 vectors produced by pass 3 Test12= 3.51D-14 1.00D-09 XBig12= 5.53D-03 1.07D-02. 138 vectors produced by pass 4 Test12= 3.51D-14 1.00D-09 XBig12= 4.78D-05 5.55D-04. 138 vectors produced by pass 5 Test12= 3.51D-14 1.00D-09 XBig12= 3.23D-07 3.79D-05. 129 vectors produced by pass 6 Test12= 3.51D-14 1.00D-09 XBig12= 1.96D-09 2.61D-06. 51 vectors produced by pass 7 Test12= 3.51D-14 1.00D-09 XBig12= 9.53D-12 1.66D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.00D-09 XBig12= 4.74D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 8.46D-15 Solved reduced A of dimension 1011 with 141 vectors. Isotropic polarizability for W= 0.000000 394.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.08757 2.09659 2.10343 2.11379 2.12375 2.13656 2.14098 2.16498 2.17394 2.18218 2.19226 2.19269 2.20322 2.21001 2.22520 2.22780 2.23607 2.23833 2.24282 2.24554 2.25959 2.26253 2.27274 2.28455 2.31204 2.32489 2.34623 2.35486 2.36214 2.37219 2.38264 2.38631 2.38674 2.38940 2.39119 2.39697 2.40948 2.42104 2.42346 2.42766 2.42979 2.43419 2.44504 2.45483 2.47443 2.49229 2.49650 2.54436 2.55558 2.58108 2.58367 2.60869 2.62357 2.63314 2.65405 2.65813 2.67003 2.68131 2.69262 2.70461 2.70738 2.71805 2.72187 2.73120 2.73580 2.73752 2.74443 2.75004 2.77985 2.80565 2.81506 2.81708 2.81942 2.82109 2.82447 2.82694 2.83077 2.85094 2.85528 2.89859 2.91854 2.93811 2.95697 2.95957 2.96662 2.96710 2.97312 2.97723 3.00192 3.03010 3.06769 3.09151 3.10848 3.14596 3.15341 3.16450 3.19551 3.21575 3.23498 3.24323 3.25305 3.33891 3.35704 3.37869 3.41473 3.48407 3.59327 3.68863 3.71566 3.72723 3.74077 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 N C C C C C C C H C H C H H H C C C C C H C H C H H C C C C H C H C H H H C H C H O C H H H -0.159869 0.038685 0.170513 0.043250 0.016502 -0.057696 -0.053078 -0.036370 0.043011 -0.035897 0.046328 -0.030162 0.047922 0.048982 0.050351 -0.064761 0.051610 -0.054729 -0.059947 -0.053814 0.046126 -0.051679 0.038959 -0.096686 0.032332 0.030857 0.026510 -0.048006 -0.040772 -0.037071 0.045714 -0.035459 0.036915 -0.022946 0.047902 0.049955 0.051835 -0.023586 0.059666 -0.070535 0.061467 -0.242790 0.013928 0.069423 0.057119 0.049992 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 12 16 17 18 19 20 22 24 27 28 29 30 32 34 38 40 42 43 N C C C C C C C C C C C C C C C C C C C C C C C C O C -0.159869 0.038685 0.170513 0.043250 0.016502 -0.014685 -0.006751 0.011552 0.013085 0.020189 -0.064761 0.051610 -0.008603 -0.020988 -0.021482 -0.020822 -0.096686 0.026510 -0.002292 -0.003856 0.010831 0.014497 0.028890 0.036079 -0.009068 -0.242790 0.190462 0.00000 382.430 83.054 420.311 123.383 -61.400 382.024 288.360 50.572 345.784 74.695 -33.132 307.286 -4.6794 -2.6055 -0.0005 0.0005 0.0007 3.4219 26.6776 30.6515 35.9586 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6672 30.6312 35.8372 41.1655 41.7159 51.5785 53.2103 80.8602 95.3331 114.4514 154.9659 162.5032 208.2762 211.8302 244.7140 254.8166 274.9903 306.2299 326.1172 361.7237 373.7822 411.6827 415.4427 422.1552 424.2807 426.0459 475.9612 511.2532 517.3308 529.3042 589.7962 624.7190 631.3015 633.3864 654.2914 657.7260 665.3549 701.5926 710.6305 724.1775 724.4469 751.0889 767.1570 793.0937 800.0942 814.8623 831.2059 855.4884 865.5810 870.4006 876.9822 882.5610 924.0035 928.6263 940.7539 967.9275 977.7109 997.4249 1005.0545 1010.1505 1017.8618 1019.6056 1020.6621 1022.9864 1029.1085 1039.6459 1046.7918 1050.4134 1056.2549 1059.6137 1061.2700 1075.5843 1106.2184 1112.8899 1114.4454 1147.8667 1166.5227 1166.8538 1190.2003 1198.1565 1206.6989 1254.2033 1257.5930 1271.4205 1296.0745 1326.1960 1330.8579 1332.3474 1346.5114 1350.1205 1365.5286 1374.1363 1398.3931 1403.9845 1423.3901 1441.4419 1455.2064 1472.1428 1487.5651 1491.3199 1539.6326 1541.8838 1567.6565 1614.0774 1650.4005 1665.1724 1668.5492 1692.6462 1693.1586 1704.0190 1705.2626 1725.6889 1827.2649 3051.4448 3138.9264 3166.1860 3195.3954 3198.8189 3199.6782 3202.6467 3206.7202 3207.3470 3213.5205 3214.4589 3214.4896 3216.7316 3219.8194 3221.4012 3223.3495 3228.1209 3229.1024 3233.0355 5.3357 1.0525 3.6787 3.8157 4.3585 4.2112 4.7611 4.8152 6.5430 5.7975 6.0788 4.8740 5.5138 5.4734 5.8581 5.8725 4.6490 4.3039 4.1270 4.4395 4.8697 4.6418 4.1899 2.8748 2.9973 2.9571 5.9138 3.3346 3.4446 3.9966 6.0884 5.9751 5.6302 6.3803 4.4966 6.5503 4.8394 4.6374 3.7153 1.4877 1.5753 3.2963 3.7254 2.4747 3.8939 2.2648 5.0833 1.7210 4.5961 1.2697 1.2538 1.2593 1.5587 6.5588 1.6219 1.5053 1.4923 1.4887 2.9985 1.7390 5.3784 1.4123 4.3556 1.4137 1.4175 2.7602 1.3544 1.3891 2.1207 1.6438 2.3679 2.0746 1.4444 2.3690 1.6518 1.2601 1.0964 1.0816 1.1263 1.1125 1.1081 2.3370 4.9156 2.1182 1.9251 1.5563 1.6130 1.4107 4.1439 3.5340 3.2966 6.4535 1.3703 2.2980 2.6510 1.2983 1.0833 2.0199 2.4886 2.5667 2.5952 2.6303 3.0298 9.0465 6.5146 6.2564 6.4369 6.4273 6.3728 7.1939 6.6592 10.4442 13.0585 1.0393 1.1021 1.1055 1.0908 1.0908 1.0900 1.0881 1.0899 1.0873 1.0927 1.0957 1.0924 1.0969 1.0941 1.0962 1.0930 1.0973 1.1014 1.1004 0.0022 0.0006 0.0028 0.0038 0.0045 0.0066 0.0079 0.0185 0.0350 0.0447 0.0860 0.0758 0.1409 0.1447 0.2067 0.2247 0.2071 0.2378 0.2586 0.3422 0.4009 0.4635 0.4261 0.3019 0.3179 0.3162 0.7893 0.5135 0.5432 0.6597 1.2478 1.3739 1.3221 1.5081 1.1342 1.6696 1.2623 1.3449 1.1054 0.4597 0.4871 1.0956 1.2918 0.9171 1.4687 0.8860 2.0692 0.7421 2.0289 0.5668 0.5682 0.5779 0.7841 3.3324 0.8457 0.8309 0.8405 0.8726 1.7846 1.0455 3.2831 0.8651 2.6734 0.8717 0.8845 1.7577 0.8744 0.9030 1.3940 1.0874 1.5713 1.4141 1.0414 1.7287 1.2087 0.9782 0.8791 0.8677 0.9400 0.9410 0.9506 2.1660 4.5804 2.0175 1.9053 1.6127 1.6833 1.4754 4.4267 3.7954 3.6217 7.1797 1.5788 2.6688 3.1646 1.5894 1.3516 2.5791 3.2446 3.3634 3.6245 3.6843 4.3869 13.8860 10.4547 10.2209 10.5586 10.8496 10.7640 12.3074 11.4092 18.3253 25.6890 5.7015 6.3977 6.5294 6.5624 6.5759 6.5750 6.5759 6.6032 6.5902 6.6482 6.6704 6.6502 6.6872 6.6827 6.7023 6.6907 6.7369 6.7663 6.7767 1.8363 1.0074 0.0323 0.6095 0.7017 0.4081 0.1366 0.9785 4.8693 2.8844 10.9632 1.8004 1.7749 5.8554 1.6681 0.8097 1.2599 0.4624 2.2705 3.2490 1.6375 0.8605 4.4907 0.9719 1.0658 4.0101 10.4918 13.1548 20.3929 18.1538 12.4419 12.4491 3.6847 0.3704 13.1674 1.8396 13.9749 8.3772 2.8540 25.3913 110.1777 6.0485 6.1912 49.3700 48.0399 14.5063 0.4681 50.6647 3.9588 1.5840 1.1065 2.1274 39.7513 29.2202 48.5853 2.1077 1.8477 1.6686 0.8329 2.9867 4.4346 0.2500 4.5354 0.2443 3.0072 12.6874 0.2474 2.5412 31.5581 23.2262 8.0716 17.2216 14.5849 25.8915 4.0673 13.4362 0.9346 0.0899 8.0532 4.1861 14.5071 33.8551 113.5772 120.9608 65.4098 10.7454 5.4213 1.6083 29.5149 127.5972 0.4107 26.6516 3.0623 9.1286 135.7242 22.1187 13.9964 6.7397 4.5234 40.8412 6.1571 18.8140 55.7913 233.6218 13.9018 10.4962 30.5132 31.5213 4.4583 181.8224 31.9756 414.2504 614.2250 31.3316 11.7194 14.5665 9.1096 6.3210 8.8681 3.0066 0.1355 0.4527 5.7107 14.2082 1.6644 1.9501 8.2079 20.6993 0.3805 6.6131 12.2233 10.3493 0.04 -0.01 -0.10 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