Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 16-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 45 45 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 341.2087031999997 -1 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6954,-2.8989,-.2014;-1.0001,1.7595,.2511;3.3312,-2.4088,-.0781;5.6199,-1.2542,-.6385;5.9734,.6276,.6121;-2.7213,-.3486,.016;1.8461,1.3746,.1655;-5.5669,-.1342,-.1096;-3.5512,-.973,1.0509;-3.3853,-.108,-1.2713;1.2583,2.7168,.1438;-1.3384,-.5623,.0128;.9384,.2982,.103;-.4488,.5071,.1313;-4.8858,-.2358,1.1867;-4.7244,.6021,-1.0601;-.0942,2.6867,.8573;1.4128,-1.0234,.0026;-.8501,-1.8632,-.0975;3.2037,1.126,.1461;.5242,-2.0994,-.0962;1.1371,3.2138,-1.2992;2.8787,-1.2731,-.0067;-6.8641,.5237,.0424;3.7708,-.0847,.0727;5.2315,-.1688,.064;-3.7356,-2.0249,.8001;-3.0354,-.9472,2.0187;-2.7566,.5161,-1.9184;-3.5398,-1.0645,-1.7866;1.9097,3.4113,.6902;-5.5117,-.7883,1.8979;-4.7114,.7619,1.612;-4.5444,1.6263,-.7062;-5.2296,.6763,-2.0308;.0215,2.4267,1.9182;-.5644,3.6756,.8199;3.795,2.0351,.19;.8817,-3.1218,-.1788;.6965,4.2158,-1.3263;2.1226,3.2678,-1.7745;.5148,2.5534,-1.9125;-6.7696,1.5447,.4298;-7.506,-.0455,.7239;-7.388,.5669,-.9189; g16 Output=mol.log NProcShared=52 Mem=800Mb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,38=5,53=1/2 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-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 remark line goes here 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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 23 24 24 24 25 19 14 17 23 26 26 9 10 12 11 13 20 15 16 24 15 27 28 16 29 30 17 22 31 14 19 14 18 32 33 34 35 36 37 21 23 21 25 38 39 40 41 42 25 43 44 45 26 1.3409 1.3736 1.431 1.2246 1.35 1.2186 1.4662 1.4683 1.3993 1.4654 1.4094 1.3803 1.4679 1.4681 1.4624 1.5307 1.097 1.097 1.5304 1.097 1.0974 1.5295 1.531 1.0978 1.3961 1.3939 1.4031 1.4078 1.0967 1.0985 1.0985 1.0968 1.0984 1.0956 1.399 1.487 1.3945 1.3389 1.0854 1.0862 1.0949 1.0955 1.0952 1.4881 1.0961 1.0957 1.0956 1.4631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 14 9 9 10 11 11 13 15 15 16 6 6 6 15 15 27 6 6 6 16 16 29 7 7 7 17 17 22 6 6 14 7 7 14 2 2 12 8 8 8 9 9 32 8 8 8 10 10 34 2 2 2 11 11 36 13 13 21 1 1 12 7 7 25 18 18 19 11 11 11 40 40 41 3 3 18 8 8 8 43 43 44 20 20 23 4 4 5 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 17 10 12 12 13 20 20 16 24 24 15 27 28 27 28 28 16 29 30 29 30 30 17 22 31 22 31 31 14 19 19 14 18 18 12 13 13 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 21 23 23 12 21 21 25 38 38 19 39 39 40 41 42 41 42 42 18 25 25 43 44 45 44 45 45 23 26 26 5 25 25 111.9395 115.636 119.7338 118.0301 116.1368 124.0049 119.6866 109.8886 110.5446 110.5301 110.5507 110.0073 110.2777 109.6049 108.685 107.6556 110.5327 110.5608 109.4219 108.5961 110.2453 107.4309 109.2548 110.0621 109.5147 112.0908 107.7564 108.1024 120.8345 119.2691 119.8935 121.4743 120.2062 118.3187 116.7479 122.2965 120.9455 111.0725 110.0441 110.6535 108.2096 109.4717 107.2825 111.0251 110.675 110.0346 109.4942 108.1974 107.3095 112.0202 108.8118 107.3779 111.2284 110.2317 106.9671 120.8672 119.3594 119.7722 120.4082 119.3754 120.2161 125.4644 112.6068 121.9273 119.7215 121.3489 118.9285 110.6255 110.7155 112.1497 107.8279 108.0173 107.3326 121.3552 121.4812 117.1636 112.2907 110.5246 110.5295 108.3356 108.3363 106.6234 118.1074 118.368 123.5227 125.7554 109.6659 124.5788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 17 17 14 14 14 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 13 13 13 20 20 20 11 11 20 20 11 11 13 13 16 16 16 24 24 24 15 15 15 24 24 24 15 15 15 16 16 16 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 22 22 22 31 31 31 7 7 7 17 17 17 31 31 31 6 6 19 19 6 6 14 14 7 7 18 18 7 7 14 14 13 13 23 23 13 13 21 21 1 1 12 12 7 7 38 38 3 3 18 18 20 20 23 23 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 25 14 14 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 20 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 14 14 14 14 19 19 19 19 14 14 14 14 18 18 18 18 21 21 21 21 23 23 23 23 21 21 21 21 25 25 25 25 25 25 25 25 26 26 26 26 12 13 11 36 37 15 27 28 15 27 28 16 29 30 16 29 30 14 19 14 19 17 22 31 17 22 31 14 18 14 18 25 38 25 38 9 32 33 9 32 33 10 34 35 10 34 35 43 44 45 43 44 45 8 32 33 8 32 33 8 32 33 8 34 35 8 34 35 8 34 35 2 36 37 2 36 37 2 36 37 40 41 42 40 41 42 40 41 42 2 13 2 13 1 21 1 21 2 12 2 12 21 23 21 23 19 39 19 39 3 25 3 25 18 39 18 39 23 26 23 26 20 26 20 26 4 5 4 5 157.9052 -23.2361 52.9803 -70.4137 174.1411 -49.5854 71.6031 -169.801 159.4428 -79.3687 39.2272 49.6316 169.9085 -71.9602 -158.8805 -38.6036 79.5276 -119.9979 59.3812 89.7119 -90.909 33.2072 -90.2738 151.0162 -151.5855 84.9335 -33.7765 -5.109 174.5514 179.4639 -0.8757 -175.1481 4.4142 -0.1012 179.4611 -60.0135 -179.8192 61.79 177.7203 57.9146 -60.4762 60.0427 -61.7718 179.7967 -177.6825 60.503 -57.9285 60.9458 -60.1523 -177.9517 -60.9437 177.9583 60.1588 53.7702 174.6626 -68.7201 -67.6565 53.2359 169.8531 174.9351 -64.1725 52.4448 -53.8118 68.6895 -174.6556 -175.2582 -52.7569 63.898 67.2925 -170.2063 -53.5513 -58.5305 63.4923 -178.03 63.7407 -174.2365 -55.7589 -177.4381 -55.4153 63.0623 179.8713 -60.6515 59.2053 58.0609 177.5381 -62.6051 -60.556 58.9212 178.778 0.0896 -178.7855 -179.2856 1.8393 0.0964 -179.6873 179.4814 -0.3023 -1.4996 177.312 178.8339 -2.3545 -178.2844 1.3302 1.3865 -178.9988 0.0938 179.7044 -179.5193 0.0913 179.2046 -0.8692 -1.1765 178.7498 179.5627 -0.0573 -0.6514 179.7286 0.5405 -179.9398 -178.9834 0.5363 179.8826 0.3896 -0.0435 -179.5366 -149.9867 30.0049 29.5051 -150.5033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 45 1.00e+00 60 F Berny optimization. local minimum Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00323 0.00555 0.00701 0.00809 0.00866 0.00882 0.00930 0.01058 0.01270 0.01404 0.01445 0.01651 0.01729 0.01838 0.02003 0.02034 0.02107 0.02159 0.02294 0.02369 0.02419 0.02605 0.02761 0.02913 0.04133 0.04383 0.04574 0.04769 0.04972 0.05034 0.05414 0.05459 0.05549 0.05669 0.05711 0.06017 0.06180 0.06235 0.06544 0.07116 0.07507 0.07748 0.08752 0.08824 0.08973 0.09064 0.09107 0.09686 0.10585 0.11581 0.12446 0.12752 0.13925 0.14610 0.15158 0.15552 0.15976 0.15994 0.16000 0.16008 0.16018 0.16039 0.16385 0.17224 0.17580 0.20354 0.20652 0.21308 0.22566 0.22735 0.23818 0.24366 0.24885 0.25044 0.25207 0.25582 0.26529 0.27037 0.27969 0.28427 0.29321 0.29361 0.30489 0.31962 0.32942 0.33826 0.33850 0.33854 0.33921 0.33944 0.33975 0.34030 0.34053 0.34061 0.34121 0.34144 0.34159 0.34169 0.34183 0.34211 0.34211 0.34270 0.34354 0.34875 0.35168 0.35322 0.35646 0.35795 0.36111 0.36362 0.36789 0.38699 0.39631 0.41437 0.42159 0.42987 0.44358 0.45704 0.46936 0.47574 0.48044 0.51543 0.53157 0.55687 0.56720 0.65142 0.89992 0.93182 -5.89335465e-12 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.57036 2.59135 2.71376 2.35110 2.37281 2.39239 2.76770 2.77604 2.65455 2.78901 2.62705 2.56628 2.76588 2.76592 2.75436 2.88813 2.07869 2.06421 2.88501 2.06057 2.08501 2.88500 2.89544 2.06771 2.65864 2.67470 2.66943 2.66105 2.07101 2.09312 2.09300 2.07094 2.07189 2.06063 2.65116 2.81537 2.59969 2.59483 2.04965 2.04694 2.06757 2.06541 2.06586 2.76175 2.09075 2.06870 2.06875 2.92101 1.99102 1.95556 2.10058 2.05514 2.07713 2.11557 2.08790 1.92281 1.94821 1.94757 1.90455 1.95566 1.90554 1.90068 1.91168 1.88537 1.91919 1.90728 1.92857 1.91008 1.90850 1.88991 1.86905 1.94976 1.86738 1.97185 1.88543 1.91613 2.08508 2.17652 2.02114 2.09781 2.07933 2.10574 2.05632 2.10814 2.11861 1.93051 1.89761 1.94781 1.90269 1.90655 1.87742 1.93358 1.94669 1.89912 1.89902 1.90645 1.87784 1.93483 1.90883 1.84953 1.92636 1.93575 1.90683 2.06463 2.12871 2.08973 2.06500 2.05930 2.15889 2.19664 2.02787 2.05866 2.09520 2.08014 2.10730 1.91798 1.92958 1.93783 1.89037 1.89222 1.89476 2.07451 2.20516 2.00348 1.97420 1.91574 1.91574 1.88374 1.88352 1.88866 2.07012 2.01554 2.19752 2.21105 2.06157 2.01055 2.74521 -0.41219 0.94547 -1.18253 3.04717 -0.99898 1.10742 -3.08789 2.75320 -1.42359 0.66428 0.98525 3.08214 -1.12319 -2.74958 -0.65269 1.42516 -2.62740 0.48083 1.15832 -2.01664 0.61349 -1.55414 2.63154 -2.60555 1.51000 -0.58751 -0.11696 3.05081 3.10083 -0.01458 -3.05498 0.09164 0.00869 -3.12787 -1.03245 -3.12114 1.09400 3.07678 0.98809 -1.07995 1.01156 -1.10666 3.10769 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2.67470 2.66943 2.66105 2.07101 2.09312 2.09300 2.07094 2.07189 2.06063 2.65116 2.81537 2.59969 2.59483 2.04965 2.04694 2.06757 2.06541 2.06586 2.76175 2.09075 2.06870 2.06875 2.92101 1.99102 1.95556 2.10058 2.05514 2.07713 2.11557 2.08790 1.92281 1.94820 1.94757 1.90455 1.95566 1.90555 1.90068 1.91168 1.88536 1.91919 1.90728 1.92857 1.91008 1.90850 1.88991 1.86905 1.94976 1.86738 1.97185 1.88543 1.91613 2.08508 2.17652 2.02114 2.09781 2.07933 2.10574 2.05632 2.10814 2.11861 1.93051 1.89761 1.94781 1.90269 1.90655 1.87742 1.93358 1.94669 1.89912 1.89902 1.90645 1.87784 1.93483 1.90883 1.84953 1.92636 1.93576 1.90683 2.06463 2.12871 2.08973 2.06500 2.05930 2.15889 2.19664 2.02787 2.05866 2.09520 2.08014 2.10729 1.91798 1.92958 1.93783 1.89037 1.89222 1.89476 2.07451 2.20516 2.00348 1.97420 1.91574 1.91574 1.88374 1.88352 1.88866 2.07012 2.01554 2.19752 2.21105 2.06157 2.01055 2.74520 -0.41219 0.94548 -1.18253 3.04718 -0.99898 1.10742 -3.08789 2.75320 -1.42359 0.66428 0.98525 3.08214 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Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000040 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.087374e-12 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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 23 24 24 24 25 19 14 17 23 26 26 9 10 12 11 13 20 15 16 24 15 27 28 16 29 30 17 22 31 14 19 14 18 32 33 34 35 36 37 21 23 21 25 38 39 40 41 42 25 43 44 45 26 1.3602 1.3713 1.4361 1.2441 1.2556 1.266 1.4646 1.469 1.4047 1.4759 1.3902 1.358 1.4636 1.4637 1.4575 1.5283 1.1 1.0923 1.5267 1.0904 1.1033 1.5267 1.5322 1.0942 1.4069 1.4154 1.4126 1.4082 1.0959 1.1076 1.1076 1.0959 1.0964 1.0904 1.4029 1.4898 1.3757 1.3731 1.0846 1.0832 1.0941 1.093 1.0932 1.4615 1.1064 1.0947 1.0947 1.5457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 14 9 9 10 11 11 13 15 15 16 6 6 6 15 15 27 6 6 6 16 16 29 7 7 7 17 17 22 6 6 14 7 7 14 2 2 12 8 8 8 9 9 32 8 8 8 10 10 34 2 2 2 11 11 36 13 13 21 1 1 12 7 7 25 18 18 19 11 11 11 40 40 41 3 3 18 8 8 8 43 43 44 20 20 23 4 4 5 2 6 6 6 7 7 7 8 8 8 9 9 9 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118.3157 117.9891 123.6952 125.8583 116.1884 117.9527 120.046 119.1832 120.7392 109.8919 110.5565 111.0294 108.3104 108.4163 108.5615 118.8609 126.3466 114.7908 113.1136 109.7639 109.7639 107.9305 107.9179 108.2123 118.609 115.482 125.9088 126.6837 118.1194 115.1958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 17 17 14 14 14 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 13 13 13 20 20 20 11 11 20 20 11 11 13 13 16 16 16 24 24 24 15 15 15 24 24 24 15 15 15 16 16 16 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 22 22 22 31 31 31 7 7 7 17 17 17 31 31 31 6 6 19 19 6 6 14 14 7 7 18 18 7 7 14 14 13 13 23 23 13 13 21 21 1 1 12 12 7 7 38 38 3 3 18 18 20 20 23 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 14 14 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 20 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 14 14 14 14 19 19 19 19 14 14 14 14 18 18 18 18 21 21 21 21 23 23 23 23 21 21 21 21 25 25 25 25 25 25 25 25 26 26 26 12 13 11 36 37 15 27 28 15 27 28 16 29 30 16 29 30 14 19 14 19 17 22 31 17 22 31 14 18 14 18 25 38 25 38 9 32 33 9 32 33 10 34 35 10 34 35 43 44 45 43 44 45 8 32 33 8 32 33 8 32 33 8 34 35 8 34 35 8 34 35 2 36 37 2 36 37 2 36 37 40 41 42 40 41 42 40 41 42 2 13 2 13 1 21 1 21 2 12 2 12 21 23 21 23 19 39 19 39 3 25 3 25 18 39 18 39 23 26 23 26 20 26 20 26 4 5 4 157.2887 -23.6166 54.1716 -67.754 174.5901 -57.2374 63.4502 -176.9233 157.7466 -81.5658 38.0607 56.4507 176.5938 -64.3542 -157.5396 -37.3965 81.6555 -150.5387 27.5494 66.3669 -115.5449 35.1503 -89.0458 150.7759 -149.2872 86.5168 -33.6616 -6.7012 174.7988 177.6646 -0.8354 -175.0374 5.2506 0.4982 -179.2139 -59.1552 -178.8282 62.6819 176.2866 56.6136 -61.8763 57.9583 -63.4068 178.0577 -177.4627 61.1722 -57.3633 61.9025 -58.6977 -177.5134 -61.8582 177.5416 58.7259 58.1848 177.6828 -65.0323 -64.4121 55.0859 172.3708 177.6531 -62.8489 54.4359 -56.0718 66.889 -175.9203 -176.1176 -53.1568 64.0339 65.4228 -171.6164 -54.4257 -58.4324 62.9038 -175.8689 64.9867 -173.6771 -52.4498 -173.3671 -52.0308 69.1965 -176.3534 -56.8477 63.7097 62.8225 -177.6718 -57.1143 -57.8267 61.6789 -177.7636 -1.376 179.5351 -179.6303 1.2808 3.7372 -176.1872 -178.1116 1.964 -1.1311 177.931 177.3459 -3.5921 -178.8586 0.2268 2.6484 -178.2661 0.489 178.4582 -178.6174 -0.6483 -179.7607 0.6871 -0.6881 179.7597 177.1868 -0.7503 -2.8886 179.1743 0.4826 -179.6626 -179.8099 0.0449 179.4735 -0.3647 -1.0134 179.1484 -175.6083 4.0346 4.2344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 341.2087031999997 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2.25730 2.26440 2.27285 2.29821 2.30558 2.31323 2.32346 2.33742 2.34508 2.35079 2.36565 2.38397 2.38982 2.39906 2.41332 2.41912 2.43003 2.45228 2.45883 2.46914 2.48001 2.48717 2.50097 2.50723 2.51763 2.53442 2.54577 2.55426 2.57162 2.57992 2.58703 2.59151 2.60069 2.60591 2.61405 2.63302 2.64450 2.66107 2.67627 2.68075 2.68447 2.69773 2.69942 2.70722 2.71242 2.71845 2.73043 2.73974 2.74068 2.74885 2.76014 2.76660 2.77325 2.78265 2.79128 2.81379 2.82513 2.84012 2.84190 2.85158 2.86324 2.86629 2.88206 2.88871 2.91906 2.92374 2.93313 2.94520 2.95867 2.97018 2.98169 3.00140 3.01361 3.01983 3.03770 3.04302 3.06875 3.08658 3.12935 3.14658 3.16521 3.19626 3.20855 3.22675 3.25173 3.25866 3.27328 3.28720 3.31322 3.31690 3.33772 3.36442 3.38477 3.40778 3.44914 3.45822 3.46064 3.48197 3.49788 3.50415 3.52287 3.54029 3.61396 3.67182 3.91154 4.00310 4.03062 4.09305 4.12717 4.14999 4.17007 4.22752 4.26582 4.36158 4.39517 4.42583 4.43987 4.46739 4.48721 4.52177 4.52779 4.55288 4.61119 4.66635 4.68952 4.69903 4.73999 4.86164 4.99275 5.71891 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 F O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.309043 -0.553308 -0.596159 -0.651321 -0.671208 -0.529152 -0.559445 -0.441309 -0.028804 -0.043440 0.016373 0.175564 0.301305 0.314796 -0.034658 -0.028048 0.025473 0.015399 0.326356 0.099290 -0.223725 -0.308191 0.340130 -0.159629 -0.102380 0.477761 0.097164 0.114166 0.125373 0.094402 0.143959 0.105310 0.077739 0.079298 0.105527 0.135386 0.140569 0.133042 0.106627 0.127358 0.126747 0.127440 0.085233 0.111097 0.110936 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -30.1541 10.4752 -1.0604 31.9394 -320.8852 -156.6739 -147.5345 19.8888 -10.7766 -1.2707 -112.5207 51.6907 60.8300 19.8888 -10.7766 -1.2707 -1030.3252 58.2311 -13.4081 -47.7954 82.9659 -33.7047 15.7199 -8.7687 -5.8479 14.0282 -17361.9987 -2428.3251 -489.9374 186.5170 -402.6746 138.4956 158.0766 -17.9612 145.6997 -2738.7398 -1988.6317 -484.5366 -15.3618 -36.7659 -1.5865 0 -1262.5092606 1.895E-9 2.542E-6 -83.6563687,38.4307414,45.2256273,14.786831,-8.0121179,-0.9447087 C01 [X(C18H19F1N3O4)] -12.1419457 4.229994 -0.3625237 -0.000002591 0.000000594 -0.000002104 0.000000760 -0.000000027 0.000000446 -0.000002486 -0.000003470 0.000001724 -0.000001616 -0.000004940 0.000004351 0.000000600 -0.000005951 0.000005299 -0.000000798 0.000001037 -0.000001663 0.000000585 -0.000002191 0.000002216 -0.000000261 0.000003597 -0.000003643 -0.000001839 0.000001955 -0.000002836 0.000000833 0.000002398 -0.000001641 0.000001759 -0.000001813 0.000002990 -0.000001012 0.000000375 -0.000000904 -0.000000039 -0.000001592 0.000001302 -0.000000014 -0.000000633 0.000000606 -0.000001529 0.000002465 -0.000003289 0.000000921 0.000003129 -0.000002431 0.000001556 -0.000000758 0.000001874 -0.000001298 -0.000001919 0.000001116 -0.000002051 -0.000000618 -0.000000818 0.000000253 -0.000003497 0.000003483 -0.000002152 -0.000001108 -0.000000337 0.000003164 -0.000000898 0.000002789 -0.000001392 -0.000003275 0.000002038 -0.000000038 0.000004469 -0.000004123 -0.000000640 -0.000003598 0.000003305 -0.000000552 -0.000004961 0.000004292 -0.000001987 0.000002227 -0.000003369 -0.000002905 0.000000908 -0.000002620 0.000001468 0.000001971 -0.000000945 0.000000673 0.000002870 -0.000002243 0.000002012 -0.000002482 0.000003492 -0.000002433 0.000002898 -0.000004264 -0.000001612 0.000002008 -0.000002924 0.000001104 0.000002656 -0.000001856 0.000001925 0.000003982 -0.000002528 0.000000408 -0.000001700 0.000001769 0.000002158 -0.000000598 0.000001917 0.000001144 -0.000003813 0.000004203 -0.000002934 -0.000001636 -0.000000232 0.000004066 -0.000000568 0.000003073 0.000003496 -0.000001418 0.000003515 0.000003123 -0.000000098 0.000002014 0.000000094 0.000004025 -0.000003711 -0.000000892 0.000004773 -0.000005035 0.000000974 0.000005223 -0.000004300 341.2087031999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6122,-2.9928,.0176;-.9906,1.7262,.0783;3.3337,-2.4795,.2292;5.9199,-1.1544,.2043;5.8086,1.0949,.286;-2.7532,-.369,.0715;1.7959,1.3347,.0574;-5.5775,.0102,-.128;-3.6778,-1.3299,.6771;-3.3356,.2903,-1.105;1.2419,2.691,-.1209;-1.3715,-.6222,.0623;.9273,.2495,.0823;-.4699,.4576,.0808;-4.9732,-.6106,1.0517;-4.6482,.9708,-.7247;-.1021,2.7253,.6025;1.459,-1.0531,.141;-.7885,-1.9119,.074;3.1364,1.123,.1071;.5672,-2.136,.1408;1.1339,3.069,-1.6018;2.9269,-1.3047,.1824;-6.859,.6287,.1875;3.7555,-.1009,.1731;5.2998,-.0628,.2279;-3.9155,-2.1601,-.0043;-3.2206,-1.7505,1.5756;-2.6361,1.0366,-1.4826;-3.5236,-.4446,-1.9062;1.9189,3.3826,.3895;-5.6791,-1.3391,1.4665;-4.7606,.1362,1.8417;-4.4292,1.8079,-.0333;-5.1084,1.3957,-1.6239;.0385,2.559,1.6771;-.6024,3.6819,.449;3.7616,2.0092,.0977;.9613,-3.1448,.1602;.7821,4.1006,-1.698;2.1089,2.9919,-2.0897;.4309,2.4143,-2.1236;-6.7761,1.4456,.9291;-7.5441,-.124,.5905;-7.3037,1.0438,-.7226; Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) 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 0 341.2087031999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6122,-2.9928,.0176;-.9906,1.7262,.0783;3.3337,-2.4795,.2293;5.9199,-1.1544,.2043;5.8086,1.0949,.286;-2.7532,-.369,.0715;1.7959,1.3347,.0574;-5.5775,.0102,-.128;-3.6778,-1.3299,.6771;-3.3356,.2903,-1.105;1.2419,2.691,-.1209;-1.3715,-.6222,.0623;.9273,.2495,.0823;-.4699,.4576,.0808;-4.9732,-.6106,1.0517;-4.6482,.9708,-.7247;-.1021,2.7253,.6025;1.459,-1.0531,.141;-.7885,-1.9119,.074;3.1364,1.123,.1071;.5672,-2.136,.1408;1.1339,3.069,-1.6018;2.9269,-1.3047,.1824;-6.859,.6287,.1875;3.7555,-.1009,.1731;5.2998,-.0628,.2279;-3.9155,-2.1601,-.0043;-3.2206,-1.7505,1.5756;-2.6361,1.0366,-1.4826;-3.5236,-.4446,-1.9062;1.9189,3.3826,.3895;-5.6791,-1.3391,1.4665;-4.7606,.1362,1.8417;-4.4292,1.8079,-.0333;-5.1084,1.3957,-1.6239;.0385,2.559,1.6771;-.6024,3.6819,.449;3.7616,2.0092,.0977;.9613,-3.1448,.1602;.7821,4.1006,-1.698;2.1089,2.9919,-2.0897;.4309,2.4143,-2.1236;-6.7761,1.4456,.9291;-7.5441,-.124,.5905;-7.3037,1.0438,-.7226; remark line goes here Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 23 24 24 24 25 19 14 17 23 26 26 9 10 12 11 13 20 15 16 24 15 27 28 16 29 30 17 22 31 14 19 14 18 32 33 34 35 36 37 21 23 21 25 38 39 40 41 42 25 43 44 45 26 1.3602 1.3713 1.4361 1.2441 1.2556 1.266 1.4646 1.469 1.4047 1.4759 1.3902 1.358 1.4636 1.4637 1.4575 1.5283 1.1 1.0923 1.5267 1.0904 1.1033 1.5267 1.5322 1.0942 1.4069 1.4154 1.4126 1.4082 1.0959 1.1076 1.1076 1.0959 1.0964 1.0904 1.4029 1.4898 1.3757 1.3731 1.0846 1.0832 1.0941 1.093 1.0932 1.4615 1.1064 1.0947 1.0947 1.5457 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 14 9 9 10 11 11 13 15 15 16 6 6 6 15 15 27 6 6 6 16 16 29 7 7 7 17 17 22 6 6 14 7 7 14 2 2 12 8 8 8 9 9 32 8 8 8 10 10 34 2 2 2 11 11 36 13 13 21 1 1 12 7 7 25 18 18 19 11 11 11 40 40 41 3 3 18 8 8 8 43 43 44 20 20 23 4 4 5 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 17 10 12 12 13 20 20 16 24 24 15 27 28 27 28 28 16 29 30 29 30 30 17 22 31 22 31 31 14 19 19 14 18 18 12 13 13 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 21 23 23 12 21 21 25 38 38 19 39 39 40 41 42 41 42 42 18 25 25 43 44 45 44 45 45 23 26 26 5 25 25 114.0773 112.0452 120.3546 117.751 119.0107 121.2134 119.628 110.1691 111.6239 111.5878 109.1225 112.0513 109.1797 108.901 109.5313 108.0235 109.9614 109.2789 110.499 109.4394 109.3489 108.2839 107.0885 111.713 106.9929 112.9786 108.0273 109.7864 119.4664 124.7056 115.8027 120.1956 119.137 120.6502 117.8185 120.7877 121.3875 110.6102 108.7253 111.6011 109.016 109.2371 107.5684 110.7858 111.5369 108.8117 108.8058 109.2313 107.5922 110.8578 109.3679 105.97 110.3724 110.9106 109.2536 118.2945 121.9662 119.733 118.3157 117.9891 123.6952 125.8583 116.1884 117.9527 120.046 119.1832 120.7392 109.8919 110.5565 111.0294 108.3104 108.4163 108.5615 118.8609 126.3466 114.7908 113.1136 109.7639 109.7639 107.9305 107.9179 108.2123 118.609 115.482 125.9088 126.6837 118.1194 115.1958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 17 17 14 14 14 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 13 13 13 20 20 20 11 11 20 20 11 11 13 13 16 16 16 24 24 24 15 15 15 24 24 24 15 15 15 16 16 16 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 22 22 22 31 31 31 7 7 7 17 17 17 31 31 31 6 6 19 19 6 6 14 14 7 7 18 18 7 7 14 14 13 13 23 23 13 13 21 21 1 1 12 12 7 7 38 38 3 3 18 18 20 20 23 23 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 25 14 14 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 20 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 14 14 14 14 19 19 19 19 14 14 14 14 18 18 18 18 21 21 21 21 23 23 23 23 21 21 21 21 25 25 25 25 25 25 25 25 26 26 26 26 12 13 11 36 37 15 27 28 15 27 28 16 29 30 16 29 30 14 19 14 19 17 22 31 17 22 31 14 18 14 18 25 38 25 38 9 32 33 9 32 33 10 34 35 10 34 35 43 44 45 43 44 45 8 32 33 8 32 33 8 32 33 8 34 35 8 34 35 8 34 35 2 36 37 2 36 37 2 36 37 40 41 42 40 41 42 40 41 42 2 13 2 13 1 21 1 21 2 12 2 12 21 23 21 23 19 39 19 39 3 25 3 25 18 39 18 39 23 26 23 26 20 26 20 26 4 5 4 5 157.2887 -23.6166 54.1716 -67.754 174.5901 -57.2374 63.4502 -176.9233 157.7466 -81.5658 38.0607 56.4507 176.5938 -64.3542 -157.5396 -37.3965 81.6555 -150.5387 27.5494 66.3669 -115.5449 35.1503 -89.0458 150.7759 -149.2872 86.5168 -33.6616 -6.7012 174.7988 177.6646 -0.8354 -175.0374 5.2506 0.4982 -179.2139 -59.1552 -178.8282 62.6819 176.2866 56.6136 -61.8763 57.9583 -63.4068 178.0577 -177.4627 61.1722 -57.3633 61.9025 -58.6977 -177.5134 -61.8582 177.5416 58.7259 58.1848 177.6828 -65.0323 -64.4121 55.0859 172.3708 177.6531 -62.8489 54.4359 -56.0718 66.889 -175.9203 -176.1176 -53.1568 64.0339 65.4228 -171.6164 -54.4257 -58.4324 62.9038 -175.8689 64.9867 -173.6771 -52.4498 -173.3671 -52.0308 69.1965 -176.3534 -56.8477 63.7097 62.8225 -177.6718 -57.1143 -57.8267 61.6789 -177.7636 -1.376 179.5351 -179.6303 1.2808 3.7372 -176.1872 -178.1116 1.964 -1.1311 177.931 177.3459 -3.5921 -178.8586 0.2268 2.6484 -178.2661 0.489 178.4582 -178.6174 -0.6483 -179.7607 0.6871 -0.6881 179.7597 177.1868 -0.7503 -2.8886 179.1743 0.4826 -179.6626 -179.8099 0.0449 179.4735 -0.3647 -1.0134 179.1484 -175.6083 4.0346 4.2344 -176.1228 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00116 0.00237 0.00475 0.00505 0.00612 0.00634 0.00763 0.00777 0.00884 0.00901 0.00933 0.01185 0.01410 0.01533 0.01601 0.01701 0.01755 0.01946 0.02069 0.02220 0.02371 0.02437 0.02586 0.02858 0.03198 0.03893 0.04101 0.04337 0.04430 0.04490 0.04505 0.04551 0.04598 0.04728 0.04833 0.04873 0.05347 0.05808 0.06269 0.06275 0.06432 0.06926 0.06999 0.07571 0.08086 0.08435 0.09022 0.09083 0.09143 0.09431 0.09999 0.10076 0.11486 0.11823 0.11835 0.11928 0.12503 0.13085 0.13514 0.14872 0.15342 0.15478 0.16843 0.17052 0.17192 0.18130 0.18299 0.18557 0.18763 0.19032 0.19434 0.19911 0.20423 0.20851 0.21134 0.21521 0.22209 0.22301 0.23399 0.25134 0.25422 0.26050 0.26357 0.27322 0.27580 0.28222 0.28622 0.29095 0.29840 0.30044 0.30481 0.30567 0.31755 0.31863 0.32346 0.32939 0.33192 0.33402 0.33605 0.33611 0.33730 0.34017 0.34138 0.34263 0.34291 0.34358 0.34848 0.34934 0.35157 0.35300 0.35680 0.36279 0.36464 0.37297 0.37695 0.38680 0.39874 0.40481 0.41968 0.42601 0.44084 0.48216 0.49532 0.51054 0.52071 0.56771 0.57135 0.74290 0.75273 Angle between quadratic step and forces= 73.09 degrees. 1 2 0.00000372 0.00000000 0.00000000 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.57036 2.59135 2.71376 2.35110 2.37281 2.39239 2.76770 2.77604 2.65455 2.78901 2.62705 2.56628 2.76588 2.76592 2.75436 2.88813 2.07869 2.06421 2.88501 2.06057 2.08501 2.88500 2.89544 2.06771 2.65864 2.67470 2.66943 2.66105 2.07101 2.09312 2.09300 2.07094 2.07189 2.06063 2.65116 2.81537 2.59969 2.59483 2.04965 2.04694 2.06757 2.06541 2.06586 2.76175 2.09075 2.06870 2.06875 2.92101 1.99102 1.95556 2.10058 2.05514 2.07713 2.11557 2.08790 1.92281 1.94821 1.94757 1.90455 1.95566 1.90554 1.90068 1.91168 1.88537 1.91919 1.90728 1.92857 1.91008 1.90850 1.88991 1.86905 1.94976 1.86738 1.97185 1.88543 1.91613 2.08508 2.17652 2.02114 2.09781 2.07933 2.10574 2.05632 2.10814 2.11861 1.93051 1.89761 1.94781 1.90269 1.90655 1.87742 1.93358 1.94669 1.89912 1.89902 1.90645 1.87784 1.93483 1.90883 1.84953 1.92636 1.93575 1.90683 2.06463 2.12871 2.08973 2.06500 2.05930 2.15889 2.19664 2.02787 2.05866 2.09520 2.08014 2.10730 1.91798 1.92958 1.93783 1.89037 1.89222 1.89476 2.07451 2.20516 2.00348 1.97420 1.91574 1.91574 1.88374 1.88352 1.88866 2.07012 2.01554 2.19752 2.21105 2.06157 2.01055 2.74521 -0.41219 0.94547 -1.18253 3.04717 -0.99898 1.10742 -3.08789 2.75320 -1.42359 0.66428 0.98525 3.08214 -1.12319 -2.74958 -0.65269 1.42516 -2.62740 0.48083 1.15832 -2.01664 0.61349 -1.55414 2.63154 -2.60555 1.51000 -0.58751 -0.11696 3.05081 3.10083 -0.01458 -3.05498 0.09164 0.00869 -3.12787 -1.03245 -3.12114 1.09400 3.07678 0.98809 -1.07995 1.01156 -1.10666 3.10769 -3.09731 1.06766 -1.00118 1.08040 -1.02447 -3.09819 -1.07963 3.09869 1.02496 1.01552 3.10115 -1.13503 -1.12420 0.96143 3.00844 3.10063 -1.09692 0.95009 -0.97864 1.16743 -3.07039 -3.07383 -0.92776 1.11760 1.14184 -2.99527 -0.94991 -1.01984 1.09788 -3.06949 1.13423 -3.03124 -0.91542 -3.02583 -0.90811 1.20771 -3.07795 -0.99218 1.11194 1.09646 -3.10096 -0.99683 -1.00927 1.07650 -3.10256 -0.02402 3.13348 -3.13514 0.02235 0.06523 -3.07505 -3.10863 0.03428 -0.01974 3.10548 3.09527 -0.06269 -3.12167 0.00396 0.04622 -3.11133 0.00854 3.11468 -3.11746 -0.01131 -3.13742 0.01199 -0.01201 3.13740 3.09249 -0.01310 -0.05042 3.12718 0.00842 -3.13570 -3.13828 0.00078 3.13240 -0.00637 -0.01769 3.12673 -3.06494 0.07042 0.07390 -3.07392 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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 2.57036 2.59135 2.71376 2.35110 2.37281 2.39239 2.76770 2.77604 2.65455 2.78901 2.62705 2.56628 2.76588 2.76592 2.75436 2.88813 2.07869 2.06421 2.88501 2.06057 2.08501 2.88500 2.89544 2.06771 2.65864 2.67470 2.66943 2.66105 2.07101 2.09312 2.09300 2.07094 2.07189 2.06063 2.65116 2.81537 2.59969 2.59483 2.04965 2.04694 2.06757 2.06541 2.06586 2.76175 2.09075 2.06870 2.06875 2.92101 1.99102 1.95556 2.10058 2.05514 2.07713 2.11557 2.08790 1.92281 1.94820 1.94757 1.90455 1.95566 1.90555 1.90068 1.91168 1.88536 1.91919 1.90728 1.92857 1.91008 1.90850 1.88991 1.86905 1.94976 1.86738 1.97185 1.88543 1.91613 2.08508 2.17652 2.02114 2.09781 2.07933 2.10574 2.05632 2.10814 2.11861 1.93051 1.89761 1.94781 1.90269 1.90655 1.87742 1.93358 1.94669 1.89912 1.89902 1.90645 1.87784 1.93483 1.90883 1.84953 1.92636 1.93576 1.90683 2.06463 2.12871 2.08973 2.06500 2.05930 2.15889 2.19664 2.02787 2.05866 2.09520 2.08014 2.10730 1.91798 1.92957 1.93783 1.89037 1.89222 1.89476 2.07451 2.20516 2.00348 1.97420 1.91574 1.91574 1.88374 1.88352 1.88866 2.07012 2.01554 2.19752 2.21105 2.06157 2.01055 2.74520 -0.41219 0.94548 -1.18252 3.04718 -0.99898 1.10742 -3.08789 2.75320 -1.42359 0.66428 0.98525 3.08214 -1.12319 -2.74958 -0.65269 1.42516 -2.62739 0.48083 1.15832 -2.01664 0.61348 -1.55415 2.63153 -2.60555 1.51001 -0.58750 -0.11695 3.05082 3.10083 -0.01458 -3.05498 0.09163 0.00870 -3.12787 -1.03245 -3.12114 1.09400 3.07678 0.98809 -1.07994 1.01156 -1.10666 3.10769 -3.09731 1.06766 -1.00118 1.08040 -1.02447 -3.09819 -1.07963 3.09869 1.02496 1.01552 3.10115 -1.13503 -1.12420 0.96143 3.00844 3.10063 -1.09692 0.95009 -0.97864 1.16743 -3.07039 -3.07383 -0.92776 1.11760 1.14184 -2.99527 -0.94991 -1.01984 1.09788 -3.06949 1.13423 -3.03124 -0.91542 -3.02583 -0.90811 1.20771 -3.07795 -0.99218 1.11194 1.09646 -3.10096 -0.99684 -1.00927 1.07650 -3.10256 -0.02402 3.13348 -3.13514 0.02236 0.06523 -3.07505 -3.10863 0.03428 -0.01974 3.10548 3.09527 -0.06269 -3.12167 0.00396 0.04622 -3.11133 0.00853 3.11468 -3.11747 -0.01131 -3.13741 0.01199 -0.01201 3.13740 3.09249 -0.01310 -0.05041 3.12718 0.00842 -3.13571 -3.13827 0.00078 3.13240 -0.00637 -0.01769 3.12673 -3.06494 0.07042 0.07390 -3.07392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000020 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.815839e-12 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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 23 24 24 24 25 19 14 17 23 26 26 9 10 12 11 13 20 15 16 24 15 27 28 16 29 30 17 22 31 14 19 14 18 32 33 34 35 36 37 21 23 21 25 38 39 40 41 42 25 43 44 45 26 1.3602 1.3713 1.4361 1.2441 1.2556 1.266 1.4646 1.469 1.4047 1.4759 1.3902 1.358 1.4636 1.4637 1.4575 1.5283 1.1 1.0923 1.5267 1.0904 1.1033 1.5267 1.5322 1.0942 1.4069 1.4154 1.4126 1.4082 1.0959 1.1076 1.1076 1.0959 1.0964 1.0904 1.4029 1.4898 1.3757 1.3731 1.0846 1.0832 1.0941 1.093 1.0932 1.4615 1.1064 1.0947 1.0947 1.5457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 14 9 9 10 11 11 13 15 15 16 6 6 6 15 15 27 6 6 6 16 16 29 7 7 7 17 17 22 6 6 14 7 7 14 2 2 12 8 8 8 9 9 32 8 8 8 10 10 34 2 2 2 11 11 36 13 13 21 1 1 12 7 7 25 18 18 19 11 11 11 40 40 41 3 3 18 8 8 8 43 43 44 20 20 23 4 4 5 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 17 10 12 12 13 20 20 16 24 24 15 27 28 27 28 28 16 29 30 29 30 30 17 22 31 22 31 31 14 19 19 14 18 18 12 13 13 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 21 23 23 12 21 21 25 38 38 19 39 39 40 41 42 41 42 42 18 25 25 43 44 45 44 45 45 23 26 26 5 25 25 114.0773 112.0452 120.3546 117.751 119.0107 121.2134 119.628 110.1691 111.6239 111.5878 109.1225 112.0513 109.1797 108.901 109.5313 108.0235 109.9614 109.2789 110.499 109.4394 109.3489 108.2839 107.0885 111.713 106.9929 112.9786 108.0273 109.7864 119.4664 124.7056 115.8027 120.1956 119.137 120.6502 117.8185 120.7877 121.3875 110.6102 108.7253 111.6011 109.016 109.2371 107.5684 110.7858 111.5369 108.8117 108.8058 109.2313 107.5922 110.8578 109.3679 105.97 110.3724 110.9106 109.2536 118.2945 121.9662 119.733 118.3157 117.9891 123.6952 125.8583 116.1884 117.9527 120.046 119.1832 120.7392 109.8919 110.5565 111.0294 108.3104 108.4163 108.5615 118.8609 126.3466 114.7908 113.1136 109.7639 109.7639 107.9305 107.9179 108.2123 118.609 115.482 125.9088 126.6837 118.1194 115.1958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 17 17 14 14 14 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 13 13 13 20 20 20 11 11 20 20 11 11 13 13 16 16 16 24 24 24 15 15 15 24 24 24 15 15 15 16 16 16 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 22 22 22 31 31 31 7 7 7 17 17 17 31 31 31 6 6 19 19 6 6 14 14 7 7 18 18 7 7 14 14 13 13 23 23 13 13 21 21 1 1 12 12 7 7 38 38 3 3 18 18 20 20 23 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 14 14 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 20 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 14 14 14 14 19 19 19 19 14 14 14 14 18 18 18 18 21 21 21 21 23 23 23 23 21 21 21 21 25 25 25 25 25 25 25 25 26 26 26 12 13 11 36 37 15 27 28 15 27 28 16 29 30 16 29 30 14 19 14 19 17 22 31 17 22 31 14 18 14 18 25 38 25 38 9 32 33 9 32 33 10 34 35 10 34 35 43 44 45 43 44 45 8 32 33 8 32 33 8 32 33 8 34 35 8 34 35 8 34 35 2 36 37 2 36 37 2 36 37 40 41 42 40 41 42 40 41 42 2 13 2 13 1 21 1 21 2 12 2 12 21 23 21 23 19 39 19 39 3 25 3 25 18 39 18 39 23 26 23 26 20 26 20 26 4 5 4 157.2887 -23.6166 54.1716 -67.754 174.5901 -57.2374 63.4502 -176.9233 157.7466 -81.5658 38.0607 56.4507 176.5938 -64.3542 -157.5396 -37.3965 81.6555 -150.5387 27.5494 66.3669 -115.5449 35.1503 -89.0458 150.7759 -149.2872 86.5168 -33.6616 -6.7012 174.7988 177.6646 -0.8354 -175.0374 5.2506 0.4982 -179.2139 -59.1552 -178.8282 62.6819 176.2866 56.6136 -61.8763 57.9583 -63.4068 178.0577 -177.4627 61.1722 -57.3633 61.9025 -58.6977 -177.5134 -61.8582 177.5416 58.7259 58.1848 177.6828 -65.0323 -64.4121 55.0859 172.3708 177.6531 -62.8489 54.4359 -56.0718 66.889 -175.9203 -176.1176 -53.1568 64.0339 65.4228 -171.6164 -54.4257 -58.4324 62.9038 -175.8689 64.9867 -173.6771 -52.4498 -173.3671 -52.0308 69.1965 -176.3534 -56.8477 63.7097 62.8225 -177.6718 -57.1143 -57.8267 61.6789 -177.7636 -1.376 179.5351 -179.6303 1.2808 3.7372 -176.1872 -178.1116 1.964 -1.1311 177.931 177.3459 -3.5921 -178.8586 0.2268 2.6484 -178.2661 0.489 178.4582 -178.6174 -0.6483 -179.7607 0.6871 -0.6881 179.7597 177.1868 -0.7503 -2.8886 179.1743 0.4826 -179.6626 -179.8099 0.0449 179.4735 -0.3647 -1.0134 179.1484 -175.6083 4.0346 4.2344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 45 45 45 1.00e+00 60 F 0.000000 4.760181 0.000000 4.976955 6.034089 0.000000 7.755416 7.487852 2.905997 0.000000 8.476477 6.831611 4.348036 2.253591 0.000000 2.861703 2.738009 6.444340 8.709562 8.688735 0.000000 5.508526 2.813896 4.116142 4.819176 4.026414 4.857647 0.000000 4.976188 4.901749 9.259321 11.560944 11.445168 2.856589 7.493674 0.000000 2.732534 4.113362 7.119187 9.610883 9.799240 1.464604 6.119246 2.460262 0.000000 3.874174 2.993527 7.343822 9.458600 9.284381 1.469020 5.364151 2.461507 2.432732 0.000000 6.361634 2.440125 5.588596 6.064354 4.854719 5.035955 1.475883 7.327372 6.403707 5.261662 0.000000 2.383222 2.379162 5.061269 7.312149 7.386014 1.404728 3.723144 4.257492 2.489520 2.460285 4.223799 0.000000 4.118995 2.420514 3.641425 5.187625 4.958181 3.732135 1.390177 6.512593 4.904630 4.425369 2.469999 2.458642 0.000000 3.635176 1.371285 4.807911 6.591102 6.314109 2.428360 2.429691 5.131423 3.720429 3.105914 2.821095 1.406890 1.412601 0.000000 4.247408 4.719027 8.554127 10.939459 10.942679 2.438734 7.112845 1.463640 1.528334 2.853879 7.134551 3.735087 6.041120 4.728980 0.000000 5.047641 3.820205 8.747909 10.819625 10.506350 2.453577 6.501599 1.463660 2.863580 1.526679 6.165799 3.727459 5.679638 4.286139 2.400379 0.000000 5.942961 1.436061 6.247699 7.174577 6.139627 4.109069 2.415193 6.155086 5.406988 4.393192 1.526675 3.620583 2.731215 2.355733 5.920868 5.050435 0.000000 3.634604 3.705255 2.357304 4.462423 4.853248 4.267990 2.412850 7.121472 5.172127 5.132827 3.759475 2.864237 1.408170 2.450823 6.511393 6.491868 4.114103 0.000000 1.360174 3.643709 4.163980 6.752243 7.253150 2.498128 4.149641 5.164241 3.008382 3.567557 5.034554 1.415393 2.759674 2.390857 4.490068 4.883170 4.717363 2.406963 0.000000 6.284627 4.170889 3.609957 3.597743 2.678401 6.075696 1.358016 8.787760 7.264579 6.636954 2.469772 4.834105 2.375586 3.667193 8.346358 7.830407 3.646970 2.747673 4.961449 0.000000 2.344979 4.165020 2.789161 5.442320 6.158996 3.761937 3.682738 6.514224 4.353969 4.761389 4.880953 2.460965 2.413301 2.793949 5.818250 6.132044 4.928812 1.402934 1.375698 4.150052 0.000000 6.849055 3.023090 6.243266 6.633617 5.414252 5.452456 2.489794 7.521394 6.906267 5.286272 1.532201 4.761468 3.290659 3.496104 7.607676 6.213306 2.550439 4.487198 5.595845 3.273771 5.518201 0.000000 4.845633 4.954158 1.244148 2.996829 3.751472 5.757706 2.874224 8.611000 6.623208 6.589407 4.347032 4.353897 2.534544 3.828063 7.977974 7.961357 5.058830 1.489831 3.766227 2.437848 2.502212 5.052503 0.000000 6.377542 5.971181 10.656154 12.902675 12.676601 4.226866 8.684601 1.457545 3.767763 3.768218 8.364943 5.629646 7.796252 6.392308 2.416402 2.415899 7.086846 8.486471 6.581672 10.007902 7.924260 8.546541 9.975042 0.000000 6.099140 5.086483 2.416404 2.407368 2.378694 6.514995 2.431938 9.338481 7.551029 7.215970 3.768181 5.154626 2.851243 4.263110 8.787547 8.519225 4.801300 2.486236 4.892580 1.373123 3.782619 4.480107 1.461453 10.639540 0.000000 7.510289 6.541521 3.115432 1.255637 1.266001 8.060308 3.776167 10.883320 9.077656 8.744783 4.916474 6.696746 4.386021 5.794942 10.320458 10.046836 6.090493 3.967291 6.364728 2.470029 5.167520 5.523669 2.678607 12.178492 1.545730 0.000000 2.449246 4.864693 7.259925 9.888789 10.258532 2.136530 6.696017 2.736369 1.099997 2.748145 7.081283 2.973416 5.409824 4.328027 2.152898 3.295219 6.227081 5.489236 3.137762 7.779399 4.485031 7.442571 6.898117 4.059398 7.944500 9.453719 0.000000 2.560825 4.393474 6.730760 9.261977 9.554420 2.095101 6.081816 3.399555 1.092332 3.371026 6.520619 2.642400 4.841013 3.831023 2.155287 3.838590 5.541143 4.944042 2.862888 7.129115 4.068749 7.230869 6.319133 4.563451 7.304400 8.789858 1.773901 0.000000 4.419881 2.370555 7.136641 8.991657 8.628114 2.098748 4.701332 3.397157 3.369016 1.090404 4.430520 2.595697 3.970654 2.733498 3.820768 2.151228 3.690543 4.875743 3.811859 5.987961 4.791859 4.284555 6.261022 4.559514 6.699784 8.192195 3.747193 4.178828 0.000000 3.721260 3.881601 7.464804 9.702403 9.709100 2.123811 5.942929 2.754511 2.735162 1.103339 5.977369 2.922003 4.924077 3.753348 3.298204 2.159696 5.296059 5.421070 3.681690 7.132038 4.877034 5.842143 6.834521 4.081755 7.578034 9.085810 2.591095 3.730987 1.777981 0.000000 7.297452 3.362360 6.032562 6.051988 4.513780 6.000318 2.078311 8.236310 7.322113 6.277405 1.094184 5.193479 3.300565 3.789050 7.992762 7.084180 2.135858 4.466357 5.954920 2.582228 5.687201 2.163314 4.798923 9.201969 3.943926 4.829852 8.057060 7.360013 5.454920 7.038371 0.000000 4.623156 5.771067 9.168485 11.668864 11.801919 3.383469 8.062838 2.091223 2.151367 3.841794 8.164586 4.587008 6.934259 5.681893 1.095932 3.346538 6.954690 7.265750 5.117112 9.253174 6.434914 8.675386 8.701283 2.626810 9.602956 11.121954 2.438796 2.495019 4.858121 4.101393 9.010158 0.000000 4.798976 4.455424 8.657895 10.882037 10.726034 2.723648 6.899800 2.136055 2.162903 3.276763 6.812345 3.902180 5.954869 4.649091 1.107630 2.700960 5.471766 6.556689 4.805906 8.145188 6.036633 7.429929 7.995399 2.716985 8.681236 10.190916 3.065092 2.449859 4.046646 3.989239 7.567249 1.777841 0.000000 5.566380 3.441422 8.872047 10.767304 10.267612 2.749286 6.243707 2.135233 3.303784 2.155833 5.740103 3.906897 5.579798 4.184795 2.705894 1.107567 4.468742 6.548799 5.206036 7.597814 6.367765 5.915999 7.990410 2.709806 8.406854 9.910647 4.001196 4.087905 2.431240 3.066229 6.554161 3.703324 2.533689 0.000000 5.846114 4.467989 9.472066 11.465913 11.086898 3.396389 7.106273 2.092304 3.843254 2.152648 6.652990 4.569412 6.376078 5.030096 3.347043 1.095892 5.638018 7.227892 5.699517 8.428913 6.913701 6.462679 8.667197 2.633354 9.167166 10.671736 4.085373 4.868205 2.502244 2.444999 7.575228 4.166026 3.703751 1.778029 0.000000 6.025066 2.075731 6.192063 7.109825 6.113382 4.352512 2.685296 6.426026 5.471230 4.926606 2.167537 3.836093 2.943996 2.687410 5.962700 5.500552 1.096396 4.174279 4.821071 3.758169 4.968217 3.494410 5.050273 7.315733 4.811786 6.054387 6.382054 5.404048 4.410717 5.877921 2.423215 6.923123 5.378490 4.842480 6.224125 0.000000 6.764473 2.028055 7.314681 8.123419 6.915229 4.601990 3.378554 6.210190 5.884623 4.624804 2.169820 4.389379 3.775697 3.247958 6.155682 5.009680 1.090437 5.173448 5.609464 4.543509 5.942354 2.756133 6.115007 6.966770 5.777276 6.993405 6.731369 6.134765 3.855499 5.577554 2.539686 7.212372 5.639348 4.288284 5.461489 1.783143 0.000000 7.341958 4.760645 4.510980 3.831153 2.249799 6.935354 2.078632 9.553315 8.174966 7.400794 2.619497 5.768404 3.336151 4.507007 9.168948 8.513543 3.961814 3.831600 6.006573 1.084626 5.233464 3.304010 3.418447 10.710342 2.111422 2.583819 8.736747 8.066656 6.661345 7.944247 2.316696 10.109944 8.898176 8.194355 9.056319 4.081494 4.686802 0.000000 2.581888 5.248161 2.464908 5.343339 6.441146 4.637926 4.557744 7.265808 5.008165 5.644798 5.849284 3.437291 3.395400 3.877115 6.514178 7.013392 5.981976 2.150235 2.142237 4.790383 1.083196 6.461130 2.692609 8.683117 4.131988 5.322204 4.977847 4.629878 5.755331 5.628041 6.601261 7.004365 6.806756 7.322809 7.787155 5.973794 7.009480 5.865963 0.000000 7.680618 3.454680 7.315909 7.591450 6.183548 5.967076 3.429162 7.722715 7.417661 5.641382 2.164601 5.480981 4.245105 4.242937 7.929592 6.342819 2.822298 5.513638 6.461906 4.203239 6.505570 1.094112 6.111705 8.602048 5.476695 6.438353 8.008212 7.808505 4.595412 6.264261 2.483038 9.019426 7.678959 5.931728 6.482208 3.784186 2.588761 4.059055 7.481997 0.000000 7.355517 3.988529 6.067431 6.080896 4.788560 6.293312 2.730209 8.474612 7.734247 6.157164 2.172155 5.459467 3.692415 4.217042 8.544078 7.183796 3.493882 4.664751 6.092880 3.061778 5.800627 1.092967 4.928692 9.549519 4.170906 4.988387 8.196609 8.020464 5.167784 6.600609 2.516965 9.594565 8.414265 6.955391 7.406302 4.319962 3.777856 2.912331 6.636090 1.772860 0.000000 6.164090 2.709628 6.157240 6.948615 6.038779 4.764821 2.790217 6.772223 6.224508 4.442474 2.178275 4.152984 3.130260 3.082111 6.959620 5.462464 2.795023 4.267114 5.003229 3.736736 5.084447 1.093204 5.037712 7.853178 4.759590 5.947394 6.656391 6.660568 3.422730 4.884550 3.076903 8.019249 6.918415 5.325218 5.654258 3.823566 3.048424 4.023899 6.033293 1.774234 1.774924 0.000000 6.869943 5.854499 10.867580 12.979718 12.606048 4.495761 8.616910 2.148155 4.167329 4.160437 8.181776 5.851210 7.841579 6.439270 2.737422 2.736436 6.803422 8.641870 6.917750 9.951724 8.208116 8.462213 10.112843 1.106376 10.671347 12.189915 4.696340 4.824356 4.808708 4.710690 8.924473 3.040835 2.570926 2.562274 3.049883 6.945338 6.583808 10.585491 9.029389 8.430692 9.510361 7.886580 0.000000 6.614042 6.828966 11.135763 13.508860 13.411732 4.825162 9.468236 2.098072 4.050943 4.556091 9.253319 6.215148 8.494873 7.116386 2.656917 3.363687 7.968819 9.062103 7.007240 10.763884 8.369181 9.503145 10.545239 1.094708 11.307326 12.849148 4.203157 4.723167 5.452902 4.743522 10.093828 2.392081 3.062852 3.718055 3.625802 8.116337 7.917891 11.515775 9.036122 9.613014 10.491555 8.798321 1.779942 0.000000 7.016835 6.400250 11.246108 13.437076 13.151218 4.830531 9.137620 2.098093 4.554281 4.057110 8.723685 6.211528 8.308373 6.905861 3.364049 2.656502 7.513097 9.051471 7.198555 10.473329 8.532774 8.721712 10.535667 1.094737 11.154335 12.687664 4.718231 5.455441 4.729174 4.231549 9.579339 3.620766 3.723811 3.053170 2.399168 7.871607 7.296611 11.137643 9.307750 8.699178 9.708837 7.979089 1.779823 1.773679 0.000000 0.4673136 0.1096387 0.0920616 1 -1262.50926063 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.71D-14 1.00D-09 XBig12= 3.67D+02 1.02D+01. AX will form 3 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.71D-14 1.00D-09 XBig12= 8.14D+01 1.18D+00. 136 vectors produced by pass 2 Test12= 3.71D-14 1.00D-09 XBig12= 5.70D-01 6.72D-02. 135 vectors produced by pass 3 Test12= 3.71D-14 1.00D-09 XBig12= 1.98D-03 3.67D-03. 135 vectors produced by pass 4 Test12= 3.71D-14 1.00D-09 XBig12= 4.56D-06 1.51D-04. 105 vectors produced by pass 5 Test12= 3.71D-14 1.00D-09 XBig12= 5.71D-09 6.57D-06. 37 vectors produced by pass 6 Test12= 3.71D-14 1.00D-09 XBig12= 6.27D-12 2.07D-07. 8 vectors produced by pass 7 Test12= 3.71D-14 1.00D-09 XBig12= 6.40D-15 6.52D-09. 3 vectors produced by pass 8 Test12= 3.71D-14 1.00D-09 XBig12= 3.72D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 835 with 138 vectors. Isotropic polarizability for W= 0.000000 310.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT72516S 2021-10-16T19:52:57.000 -14.39514 -14.34359 -14.32477 -10.27005 -10.25666 -10.25071 -10.24751 -10.24438 -10.24016 -10.23999 -10.23616 -10.22701 -10.21047 -10.20984 -10.20459 -10.20446 -10.19887 -10.19509 -10.18913 -10.18509 -10.16776 -1.21596 -1.07904 -0.99623 -0.98427 -0.97847 -0.95064 -0.91061 -0.89126 -0.85666 -0.80713 -0.77661 -0.76620 -0.76251 -0.73093 -0.71650 -0.69794 -0.65349 -0.65150 -0.63979 -0.63358 -0.61737 -0.57446 -0.55834 -0.55409 -0.53472 -0.53017 -0.50667 -0.50268 -0.49385 -0.47683 -0.46988 -0.46752 -0.46213 -0.45968 -0.45152 -0.45083 -0.44619 -0.44170 -0.43615 -0.42642 -0.41274 -0.41098 -0.40190 -0.39741 -0.39122 -0.38982 -0.38161 -0.37696 -0.37195 -0.37053 -0.36746 -0.36162 -0.35511 -0.34997 -0.34865 -0.34304 -0.33798 -0.33016 -0.32654 -0.30942 -0.26647 -0.24310 -0.23308 -0.21680 -0.20907 -0.20348 -0.20121 -0.19657 -0.18699 -0.03501 -0.01250 0.02437 0.07018 0.07395 0.09172 0.09919 0.11656 0.11993 0.12860 0.13201 0.13515 0.14130 0.14737 0.15065 0.15341 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2.32346 2.33742 2.34508 2.35079 2.36565 2.38397 2.38982 2.39906 2.41332 2.41912 2.43003 2.45228 2.45883 2.46914 2.48001 2.48717 2.50097 2.50723 2.51763 2.53442 2.54577 2.55426 2.57162 2.57992 2.58703 2.59151 2.60069 2.60591 2.61405 2.63302 2.64450 2.66107 2.67627 2.68075 2.68447 2.69773 2.69942 2.70722 2.71242 2.71845 2.73043 2.73974 2.74068 2.74885 2.76014 2.76660 2.77325 2.78265 2.79128 2.81379 2.82513 2.84012 2.84190 2.85158 2.86324 2.86629 2.88206 2.88871 2.91906 2.92374 2.93313 2.94520 2.95867 2.97018 2.98169 3.00140 3.01361 3.01983 3.03770 3.04302 3.06875 3.08658 3.12935 3.14658 3.16521 3.19626 3.20855 3.22675 3.25173 3.25866 3.27328 3.28720 3.31322 3.31690 3.33772 3.36442 3.38477 3.40778 3.44914 3.45822 3.46064 3.48197 3.49788 3.50415 3.52287 3.54029 3.61396 3.67182 3.91154 4.00310 4.03062 4.09305 4.12717 4.14999 4.17007 4.22752 4.26582 4.36158 4.39517 4.42583 4.43987 4.46739 4.48721 4.52177 4.52779 4.55288 4.61119 4.66635 4.68952 4.69903 4.73999 4.86164 4.99275 5.71891 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 F O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.309043 -0.553308 -0.596158 -0.651321 -0.671209 -0.529152 -0.559445 -0.441309 -0.028804 -0.043440 0.016373 0.175563 0.301305 0.314796 -0.034658 -0.028048 0.025473 0.015399 0.326355 0.099289 -0.223725 -0.308191 0.340130 -0.159629 -0.102379 0.477762 0.097164 0.114166 0.125373 0.094402 0.143959 0.105310 0.077739 0.079298 0.105526 0.135386 0.140569 0.133042 0.106627 0.127358 0.126747 0.127440 0.085233 0.111097 0.110936 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 F O O O O N N N C C C C C C C C C C C C C C C C C C -0.309043 -0.553308 -0.596158 -0.651321 -0.671209 -0.529152 -0.559445 -0.441309 0.182527 0.176336 0.160332 0.175563 0.301305 0.314796 0.148390 0.156777 0.301428 0.015399 0.326355 0.232331 -0.117098 0.073354 0.340130 0.147637 -0.102379 0.477762 -1.00001 418.753 -8.754 339.423 6.521 -9.956 174.532 440.381 -19.175 430.190 9.371 -7.445 202.116 -1.5945 -0.0017 -0.0006 0.0016 6.3957 8.9846 27.2140 35.4593 50.2017 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7010 34.8048 50.0604 58.9632 68.6815 77.7622 99.9416 136.4563 158.7171 171.5102 182.4727 206.8048 219.9256 222.1504 243.5701 250.7425 259.7943 282.0548 299.0008 311.5975 324.4790 336.2626 358.0561 366.1295 394.0170 404.0212 417.7217 425.2245 427.0470 448.1017 489.8439 500.5805 504.1664 537.0899 545.6882 565.9479 591.8920 642.6667 648.8712 682.8221 691.2267 702.9281 742.2594 750.2543 754.9033 790.4138 806.7627 836.9100 854.3395 867.4378 886.4494 892.6242 937.4194 947.1278 965.3075 976.1919 985.3215 1002.5699 1021.0003 1048.4955 1063.7753 1076.4193 1092.1822 1097.7140 1113.7759 1133.6233 1148.2525 1157.0886 1166.2276 1174.9235 1176.4826 1191.5103 1228.9389 1242.1175 1258.3853 1278.7087 1286.9596 1318.1242 1319.9132 1322.2878 1330.0295 1357.2602 1361.8028 1367.7531 1371.6753 1378.8263 1395.6971 1402.0448 1406.5540 1414.6779 1422.2711 1427.2740 1431.9091 1466.1090 1488.5358 1491.6747 1493.3096 1494.2283 1495.8991 1499.8962 1504.2361 1509.0691 1512.6461 1514.5405 1532.4253 1576.5012 1633.5201 1643.5682 1669.0516 1707.3131 2921.2477 2926.4159 2940.2181 2969.4595 3003.9614 3053.6383 3058.3703 3068.0809 3070.6053 3073.2225 3087.7428 3113.8472 3116.0477 3133.9900 3140.6543 3142.1397 3149.7443 3216.7492 3233.0028 8.8826 6.7602 4.7709 3.0402 7.5982 5.1405 4.6947 4.4535 4.0259 5.9882 6.2604 5.1374 2.2157 1.5593 1.3923 4.8035 2.2783 5.3756 2.4488 4.4185 3.6192 2.9970 3.2781 3.7574 5.9490 7.1122 7.6309 3.7678 2.1627 5.0335 5.0727 4.8248 3.0618 5.1688 6.4413 5.5213 3.2221 5.7826 7.7942 4.6417 6.8939 4.0101 7.0176 7.0110 4.2893 3.0739 7.7406 5.6444 4.1705 1.5459 1.3821 3.3378 2.4524 2.1917 2.8474 1.4147 2.7270 2.4162 2.4576 2.6604 2.3847 1.6478 1.8358 2.1223 2.3181 2.3878 2.1904 2.0142 1.9783 2.1987 3.0446 1.8764 1.0890 2.2799 2.5365 2.8322 1.2881 2.0656 2.7051 1.6455 1.7083 6.4430 1.8430 1.5393 1.5725 1.9362 2.0298 1.6403 3.0469 1.4565 1.6284 1.6200 1.8147 1.1920 1.0813 1.1679 1.5307 1.0890 1.0753 1.1309 1.6003 1.2030 1.0510 1.1234 5.2039 8.0034 8.3573 10.3451 10.3133 12.1014 1.0722 1.0697 1.0615 1.0730 1.0692 1.0648 1.0378 1.0736 1.0889 1.0881 1.0863 1.1042 1.0942 1.1030 1.0902 1.1038 1.1006 1.0905 1.0907 0.0037 0.0048 0.0070 0.0062 0.0211 0.0183 0.0276 0.0489 0.0598 0.1038 0.1228 0.1295 0.0631 0.0453 0.0487 0.1779 0.0906 0.2520 0.1290 0.2528 0.2245 0.1997 0.2476 0.2968 0.5442 0.6840 0.7845 0.4014 0.2324 0.5955 0.7171 0.7123 0.4585 0.8785 1.1301 1.0419 0.6651 1.4072 1.9335 1.2751 1.9407 1.1674 2.2780 2.3251 1.4402 1.1315 2.9684 2.3293 1.7935 0.6854 0.6399 1.5669 1.2697 1.1584 1.5632 0.7943 1.5599 1.4309 1.5094 1.7232 1.5899 1.1249 1.2902 1.5067 1.6942 1.8079 1.7016 1.5888 1.5853 1.7883 2.4829 1.5696 0.9690 2.0725 2.3665 2.7285 1.2570 2.1145 2.7766 1.6951 1.7805 6.9930 2.0138 1.6966 1.7432 2.1688 2.3297 1.8998 3.5516 1.7174 1.9407 1.9444 2.1923 1.5096 1.4116 1.5310 2.0111 1.4326 1.4177 1.4989 2.1335 1.6141 1.4168 1.5182 7.2001 11.7197 13.1391 16.4650 16.9273 20.7831 5.3909 5.3972 5.4066 5.5745 5.6848 5.8498 5.7194 5.9543 6.0489 6.0547 6.1021 6.3081 6.2595 6.3829 6.3356 6.4207 6.4330 6.6484 6.7169 3.3293 2.4042 2.3479 2.3113 1.5588 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