Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 27-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 48 48 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water)Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 372.6730031999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;7;8;3;4;5;9;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0O0O0O0N0N0N0H0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.122,1.982,.582;1.775,-2.89,-.346;-3.246,-2.587,-.445;-5.603,-1.726,.299;-6.029,.389,-.462;-1.964,1.204,.334;2.706,-.385,.173;4.997,1.31,-2.258;5.909,1.956,-2.192;-1.702,2.634,.621;-2.701,3.68,.258;-1.401,3.589,-.485;-.987,.182,.166;4.623,.818,-.923;3.361,-.043,-1.097;-3.306,.889,.231;3.46,-1.118,1.194;5.801,.019,-.349;1.321,-.6,.087;4.467,-.199,1.876;5.816,-.105,1.173;-1.403,-1.14,-.104;.392,.43,.258;-3.805,-.327,-.022;-2.853,-1.451,-.211;.89,-1.897,-.179;-.471,-2.171,-.275;-5.259,-.482,-.097;-1.263,2.781,1.603;-2.827,4.511,.944;-3.574,3.508,-.359;-1.427,3.224,-1.505;-.673,4.371,-.308;4.414,1.691,-.294;2.649,.51,-1.727;3.593,-.968,-1.644;3.944,-2.004,.767;2.772,-1.474,1.972;6.752,.484,-.641;5.819,-.986,-.793;-4.003,1.689,.442;4.653,-.571,2.891;4.042,.805,1.997;6.351,.758,1.592;6.422,-.982,1.437;-.787,-3.19,-.484;4.221,1.833,-2.663;5.166,.522,-2.882; g16 /usr/local/g16/l1.exe "/home/sgervasoni/besifloxacin_0/geom/Gau-293456.inp" -scrdir="/home/sgervasoni/besifloxacin_0/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 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=8,8=3,13=1,38=5,53=1/2,8 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=8,8=3,13=1,38=5,53=1/2,8 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 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 24 24 26 27 23 26 25 28 28 10 13 16 15 17 19 9 14 47 48 11 12 29 12 30 31 32 33 22 23 15 18 34 35 36 24 41 20 37 38 21 39 40 23 26 21 42 43 44 45 25 27 25 28 27 46 1.7454 1.3406 1.2246 1.3501 1.2185 1.4819 1.4238 1.3823 1.4693 1.4657 1.4042 1.1196 1.4711 1.0197 1.0193 1.4913 1.4919 1.0857 1.5001 1.0849 1.0828 1.0837 1.083 1.412 1.4041 1.5376 1.5348 1.0961 1.0998 1.0994 1.3385 1.0818 1.5244 1.0962 1.0979 1.5271 1.0981 1.0989 1.3976 1.3924 1.5241 1.0969 1.0969 1.0984 1.0982 1.4868 1.4003 1.4851 1.4642 1.3916 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 10 10 13 15 15 17 9 9 9 14 14 47 6 6 6 11 12 10 10 12 12 30 10 10 11 11 32 6 6 22 8 8 8 15 15 18 7 7 7 14 14 35 6 6 24 7 7 7 20 20 37 14 14 14 21 21 39 7 7 23 17 17 17 21 21 42 18 18 18 20 20 44 13 13 25 1 1 13 16 16 25 3 3 22 2 2 19 22 22 26 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 16 16 17 19 19 14 47 48 47 48 48 11 12 29 29 29 30 31 30 31 31 32 33 32 33 33 22 23 23 15 18 34 18 34 34 14 35 36 35 36 36 24 41 41 20 37 38 37 38 38 21 39 40 39 40 40 23 26 26 21 42 43 42 43 43 20 44 45 44 45 45 25 27 27 13 19 19 25 28 28 22 24 24 19 27 27 26 46 46 5 24 24 126.4558 113.9527 119.5915 119.2869 114.9852 118.2606 110.278 110.3282 110.3112 109.7855 109.8257 106.2339 120.7493 120.6507 112.169 113.3336 120.1514 117.4609 124.5691 117.4059 114.0063 112.8516 118.5113 118.4684 117.7649 117.245 114.4049 119.5019 122.6423 117.8557 107.0521 108.5643 107.6296 112.3813 110.7582 110.2651 113.4786 108.8779 109.1649 108.3368 110.7469 105.9414 125.6636 116.2601 117.9356 110.4867 111.1008 109.4767 111.7082 107.0025 106.8965 114.9958 110.17 109.7299 106.9114 109.1643 105.4057 122.3638 117.3629 120.2733 114.5523 108.7567 110.1938 107.3162 109.7162 105.9041 117.1311 108.7333 108.0502 107.6747 109.1644 105.4829 119.7971 121.1057 119.0972 125.4471 113.5794 120.9735 118.2071 118.4286 123.3642 121.3825 121.3788 117.2387 120.626 119.4193 119.9546 119.8372 121.3412 118.8216 125.8381 109.6062 124.5557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D130 D131 D132 D133 D134 D135 D136 13 13 13 16 16 16 10 10 16 16 10 10 13 13 17 17 17 19 19 19 15 15 15 19 19 19 15 15 17 17 9 9 9 47 47 47 48 48 48 6 6 29 29 6 6 29 29 30 30 31 31 6 6 23 23 6 6 22 22 8 8 8 18 18 18 34 34 34 8 8 8 15 15 15 34 34 34 6 6 41 41 7 7 7 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 7 7 26 26 7 7 23 23 17 17 17 42 42 42 43 43 43 13 13 27 27 13 13 25 25 16 16 28 28 16 16 25 25 2 2 19 19 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 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 26 26 26 26 10 10 10 10 10 10 13 13 13 13 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 22 22 22 22 23 23 23 23 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 24 24 24 24 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 26 26 26 26 21 21 21 21 21 21 21 21 21 25 25 25 25 27 27 27 27 25 25 25 25 28 28 28 28 27 27 27 27 11 12 29 11 12 29 22 23 22 23 24 41 24 41 14 35 36 14 35 36 20 37 38 20 37 38 23 26 23 26 15 18 34 15 18 34 15 18 34 30 31 30 31 32 33 32 33 32 33 32 33 25 27 25 27 1 19 1 19 7 35 36 7 35 36 7 35 36 21 39 40 21 39 40 21 39 40 25 28 25 28 21 42 43 21 42 43 21 42 43 20 44 45 20 44 45 20 44 45 1 13 1 13 2 27 2 27 18 44 45 18 44 45 18 44 45 3 24 3 24 26 46 26 46 3 22 3 22 4 5 4 5 22 46 22 46 155.8256 84.2462 -66.4366 -24.2261 -95.8055 113.5118 179.9605 -0.0136 0.0148 -179.9593 179.9796 -4.4408 -0.0682 175.5114 -58.6743 -179.4066 65.3705 151.9771 31.2449 -83.9781 74.429 -50.1405 -167.9747 -137.2149 98.2155 -19.6187 -90.3323 89.6827 119.9874 -59.9976 179.4004 -59.0559 60.2919 57.631 179.1748 -61.4775 -58.8252 62.7186 -177.9337 142.5388 -10.2846 5.2483 -147.5751 2.9996 -143.0415 151.3718 5.3307 -144.0527 -1.2748 -8.8362 133.9417 0.0468 -179.9925 -179.9779 -0.0172 -0.0514 179.9963 179.9741 0.0218 -168.3182 -47.2813 68.5012 72.5747 -166.3884 -50.6059 -51.2507 69.7862 -174.4313 157.6383 36.7624 -78.8576 -84.1433 154.9808 39.3609 39.956 -80.9199 163.4602 0.0517 179.9913 -175.4611 4.4785 -87.1576 152.7949 37.1207 37.0642 -82.9834 161.3425 153.735 33.6874 -81.9867 34.1612 -88.1155 157.8685 156.8029 34.5263 -79.4898 -89.6429 148.0804 34.0643 0.0534 -179.989 -179.9621 -0.0045 -0.1027 179.9669 179.912 -0.0184 42.9071 165.7292 -80.2317 163.7526 -73.4253 40.6138 -81.6245 41.1976 155.2367 179.9545 -0.0608 -0.007 179.9777 -0.0049 -179.9376 179.9561 0.0234 179.9982 0.0136 0.0618 -179.9229 -149.9243 30.0039 30.0121 -150.0597 -179.9083 0.0261 0.0229 179.9573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 48 1.00e+00 60 F Berny optimization. local minimum Step number 32 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00191 0.00258 0.00525 0.00655 0.00722 0.00777 0.01152 0.01269 0.01353 0.01569 0.01641 0.01772 0.01955 0.02013 0.02037 0.02102 0.02145 0.02151 0.02172 0.02196 0.02289 0.02373 0.02397 0.02474 0.02765 0.02850 0.03213 0.03312 0.03354 0.03407 0.03984 0.04185 0.04215 0.04491 0.04628 0.04745 0.04771 0.05096 0.05414 0.05567 0.05637 0.05709 0.05861 0.06275 0.07596 0.08410 0.08717 0.08863 0.09061 0.09126 0.09408 0.09549 0.10111 0.10585 0.10979 0.12184 0.12663 0.12836 0.13718 0.14316 0.14400 0.15142 0.15694 0.15988 0.16011 0.16092 0.16122 0.17493 0.17708 0.19555 0.21060 0.22012 0.23008 0.23361 0.23557 0.24383 0.24727 0.24946 0.24997 0.25138 0.25218 0.25641 0.26787 0.27196 0.27710 0.28133 0.28892 0.29447 0.29514 0.29562 0.29873 0.30611 0.32159 0.32842 0.33313 0.33476 0.33645 0.33720 0.33812 0.33860 0.33879 0.33896 0.33951 0.34026 0.34042 0.34147 0.34216 0.34352 0.35109 0.35203 0.35266 0.35406 0.35497 0.35559 0.35660 0.35681 0.35839 0.36915 0.37453 0.38739 0.39091 0.40687 0.42557 0.43591 0.44281 0.44461 0.44616 0.46165 0.46403 0.47839 0.51573 0.54613 0.57030 0.58509 0.76013 0.90011 0.93946 -9.22633867e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.32600 2.56091 2.34598 2.37223 2.38847 2.76040 2.64580 2.58975 2.75321 2.78641 2.66603 1.93517 2.87914 1.93603 1.93746 2.85216 2.84207 2.04856 2.84617 2.05048 2.05015 2.05091 2.04986 2.67971 2.68583 2.91143 2.89778 2.06414 2.06493 2.08689 2.58127 2.04599 2.90394 2.07829 2.06009 2.91238 2.07139 2.07208 2.66095 2.66360 2.92175 2.07089 2.06945 2.06981 2.06918 2.82696 2.64669 2.74492 2.91763 2.59118 2.04726 2.16280 2.03581 2.07218 2.04536 2.01553 2.07054 1.93672 1.86933 1.87066 1.95465 1.95218 1.87588 2.06508 2.08411 1.99469 2.04014 2.04994 2.03930 2.06368 2.07765 2.05073 2.00065 2.04788 2.04572 2.04477 2.08480 2.00303 2.04957 2.17797 2.05470 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1.92124 1.85434 2.04663 1.89813 1.85565 1.89295 1.91059 1.85026 2.14406 2.09391 2.04484 2.12001 2.02788 2.13060 2.05644 2.03298 2.19300 2.08053 2.20389 1.99877 2.06266 2.08038 2.13971 2.09652 2.06755 2.11868 2.22239 2.04750 2.01281 2.17874 0.96408 -1.59482 -0.79171 -2.00637 1.71792 -2.75335 0.43625 0.21377 -2.87982 2.87811 -0.23489 -0.10161 3.06857 -1.11111 3.07316 1.02331 2.60103 0.50212 -1.54774 1.41718 -0.76789 -2.79994 -2.31336 1.78476 -0.24730 -1.33715 1.83416 2.38363 -0.72824 3.08660 -1.03582 1.05003 0.99859 -3.12384 -1.03798 -1.10854 1.05222 3.13807 2.46052 -0.04089 -0.03290 -2.53431 0.00760 -2.48389 2.54849 0.05700 -2.55773 -0.00730 -0.01428 2.53615 -0.12968 3.04261 2.96738 -0.14351 0.21905 -3.03053 -2.87441 0.15919 -2.93916 -0.85222 1.18242 1.25085 -2.94540 -0.91075 -0.96053 1.12641 -3.12213 2.73047 0.61821 -1.39473 -1.47173 2.69919 0.68625 0.72202 -1.39025 2.88000 -0.10917 3.07195 3.00324 -0.09882 -1.40915 2.74309 0.75268 0.77426 -1.35668 2.93609 2.81618 0.68523 -1.30518 0.76429 -1.39022 2.90741 2.89700 0.74249 -1.24306 -1.37401 2.75466 0.76911 -0.12151 3.12272 2.99188 -0.04708 -0.08297 3.02660 3.08708 -0.08654 0.48320 2.64035 -1.63151 2.61464 -1.51140 0.49994 -1.65063 0.50652 2.51785 3.07371 -0.06881 -0.09777 3.04289 0.01866 -3.09161 -3.09395 0.07897 -2.96061 0.18198 0.13743 -3.00316 -2.86691 0.24392 0.31771 -2.85465 -3.07239 0.03694 0.10154 -3.07232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000049 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.212436e-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 R49 R50 R51 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 24 24 26 27 23 26 25 28 28 10 13 16 15 17 19 9 14 47 48 11 12 29 12 30 31 32 33 22 23 15 18 34 35 36 24 41 20 37 38 21 39 40 23 26 21 42 43 44 45 25 27 25 28 27 46 1.76 1.3552 1.2414 1.2553 1.2639 1.4607 1.4001 1.3704 1.4569 1.4745 1.4108 1.024 1.5236 1.0245 1.0253 1.5093 1.504 1.0841 1.5061 1.0851 1.0849 1.0853 1.0847 1.418 1.4213 1.5407 1.5334 1.0923 1.0927 1.1043 1.366 1.0827 1.5367 1.0998 1.0902 1.5412 1.0961 1.0965 1.4081 1.4095 1.5461 1.0959 1.0951 1.0953 1.095 1.496 1.4006 1.4526 1.5439 1.3712 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 10 10 13 15 15 17 9 9 9 14 14 47 6 6 6 11 12 10 10 12 12 30 10 10 11 11 32 6 6 22 8 8 8 15 15 18 7 7 7 14 14 35 6 6 24 7 7 7 20 20 37 14 14 14 21 21 39 7 7 23 17 17 17 21 21 42 18 18 18 20 20 44 13 13 25 1 1 13 16 16 25 3 3 22 2 2 19 22 22 26 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 16 16 17 19 19 14 47 48 47 48 48 11 12 29 29 29 30 31 30 31 31 32 33 32 33 33 22 23 23 15 18 34 18 34 34 14 35 36 35 36 36 24 41 41 20 37 38 37 38 38 21 39 40 39 40 40 23 26 26 21 42 43 42 43 43 20 44 45 44 45 45 25 27 27 13 19 19 25 28 28 22 24 24 19 27 27 26 46 46 5 24 24 123.9195 116.6431 118.727 117.1906 115.4812 118.633 110.9661 107.105 107.1807 111.9935 111.8517 107.4799 118.3206 119.4105 114.2872 116.8915 117.4528 116.8433 118.24 119.0405 117.4981 114.6286 117.3349 117.2113 117.1567 119.45 114.7649 117.4318 124.7884 117.7255 107.0178 108.2646 104.9092 114.4215 109.8581 111.8011 112.559 107.8186 111.4057 109.0038 108.6222 107.2703 127.0548 115.2859 117.6403 111.7182 111.2384 107.3426 111.4098 108.1286 106.7387 114.8715 109.585 108.1648 107.4311 110.2716 106.1724 121.2191 122.0502 116.7102 116.9 108.1018 106.9622 108.0471 110.0788 106.2456 117.2634 108.7551 106.3209 108.458 109.4689 106.0119 122.8454 119.972 117.1605 121.4678 116.1888 122.0742 117.8256 116.4813 125.6496 119.2054 126.2734 114.5212 118.1819 119.1969 122.5962 120.1219 118.4619 121.3911 127.3338 117.3132 115.3256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D129 D130 D131 D132 D133 D134 D135 13 13 13 16 16 16 10 10 16 16 10 10 13 13 17 17 17 19 19 19 15 15 15 19 19 19 15 15 17 17 9 9 9 47 47 47 48 48 48 6 6 29 29 6 6 29 29 30 30 31 31 6 6 23 23 6 6 22 22 8 8 8 18 18 18 34 34 34 8 8 8 15 15 15 34 34 34 6 6 41 41 7 7 7 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 7 7 26 26 7 7 23 23 17 17 17 42 42 42 43 43 43 13 13 27 27 13 13 25 25 16 16 28 28 16 16 25 25 2 2 19 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 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 26 26 26 10 10 10 10 10 10 13 13 13 13 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 22 22 22 22 23 23 23 23 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 24 24 24 24 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 26 26 26 26 21 21 21 21 21 21 21 21 21 25 25 25 25 27 27 27 27 25 25 25 25 28 28 28 28 27 27 27 11 12 29 11 12 29 22 23 22 23 24 41 24 41 14 35 36 14 35 36 20 37 38 20 37 38 23 26 23 26 15 18 34 15 18 34 15 18 34 30 31 30 31 32 33 32 33 32 33 32 33 25 27 25 27 1 19 1 19 7 35 36 7 35 36 7 35 36 21 39 40 21 39 40 21 39 40 25 28 25 28 21 42 43 21 42 43 21 42 43 20 44 45 20 44 45 20 44 45 1 13 1 13 2 27 2 27 18 44 45 18 44 45 18 44 45 3 24 3 24 26 46 26 46 3 22 3 22 4 5 4 5 22 46 22 124.8324 55.2378 -91.3764 -45.3617 -114.9564 98.4295 -157.7552 24.9953 12.248 -165.0014 164.9037 -13.4584 -5.8218 175.816 -63.6623 176.0792 58.6311 149.0273 28.7687 -88.6794 81.1989 -43.9964 -160.4247 -132.5451 102.2597 -14.1686 -76.6128 105.0904 136.5718 -41.7251 176.8496 -59.348 60.1627 57.2152 -178.9824 -59.4717 -63.5148 60.2877 179.7983 140.9772 -2.3428 -1.8852 -145.2051 0.4354 -142.3162 146.0177 3.2661 -146.5473 -0.4184 -0.8183 145.3106 -7.4299 174.3289 170.0184 -8.2228 12.5509 -173.6368 -164.6912 9.1211 -168.4018 -48.8289 67.7477 71.6681 -168.759 -52.1824 -55.0346 64.5384 -178.885 156.4445 35.4207 -79.9121 -84.3239 154.6522 39.3195 41.3686 -79.6553 165.012 -6.2552 176.0097 172.0731 -5.662 -80.738 157.1677 43.1254 44.3622 -77.7321 168.2256 161.3555 39.2612 -74.7811 43.7911 -79.6536 166.5829 165.9866 42.542 -71.2216 -78.7248 157.8306 44.0671 -6.9618 178.9186 171.4222 -2.6974 -4.7539 173.4113 176.8766 -4.9582 27.6845 151.2801 -93.479 149.8072 -86.5972 28.6437 -94.5747 29.0209 144.2619 176.1103 -3.9428 -5.6021 174.3448 1.069 -177.1361 -177.2703 4.5246 -169.6306 10.427 7.8745 -172.068 -164.2623 13.9751 18.2028 -163.5598 -176.0349 2.1166 5.8178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 372.6730031999997 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2.66598 2.67635 2.69269 2.70369 2.70782 2.71408 2.71995 2.72742 2.74047 2.74475 2.76331 2.76792 2.77309 2.77932 2.78448 2.79794 2.80043 2.81451 2.82680 2.83133 2.84372 2.85608 2.86185 2.87975 2.89225 2.90674 2.91652 2.92386 2.93446 2.93617 2.95430 2.95721 2.97046 2.97824 2.98336 3.02891 3.03423 3.05040 3.07473 3.11880 3.12548 3.14230 3.19344 3.21178 3.22366 3.24802 3.26609 3.27560 3.29006 3.29940 3.32997 3.33977 3.34561 3.35125 3.38250 3.38660 3.43884 3.44515 3.46550 3.47693 3.49715 3.51919 3.56775 3.57953 3.58659 3.63870 3.90681 4.00095 4.05091 4.09075 4.11819 4.13958 4.16681 4.22530 4.23818 4.27828 4.31039 4.36922 4.38762 4.39810 4.40842 4.45165 4.48617 4.56734 4.58497 4.60754 4.62389 4.62931 4.67632 4.71220 4.78804 4.85202 5.72754 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl F O O O N N N H C 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 H 0.007030 -0.300725 -0.583586 -0.648428 -0.665414 -0.560694 -0.501355 -0.528819 0.382227 0.027052 -0.242342 -0.219085 0.331203 -0.011927 -0.026698 0.103582 -0.055162 -0.208112 0.217595 -0.192418 -0.190797 0.001376 -0.173409 -0.085797 0.354503 0.352855 -0.196187 0.475447 0.147262 0.135948 0.138814 0.137126 0.132990 0.182923 0.143082 0.128406 0.109142 0.126089 0.133424 0.134198 0.138983 0.113041 0.115082 0.120012 0.120606 0.123759 0.380307 0.376892 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 52.3677 17.0578 -11.9251 56.3521 -207.6683 -151.4083 -148.9406 8.4007 -7.6146 -15.6962 -38.3293 17.9308 20.3985 8.4007 -7.6146 -15.6962 1585.7951 65.6148 -110.3382 154.0050 311.4633 -358.9315 90.1574 9.0783 -59.5912 -95.9373 -14476.9858 -2796.8581 -820.6834 435.0448 370.0245 -7.4031 83.5640 67.9754 103.0255 -2349.8508 -1894.2580 -588.1362 -247.3709 -38.9392 110.6245 0 -1686.6076425 1.184E-9 1.057E-6 -28.4968613,13.3310876,15.1657737,6.2457211,-5.6613032,-11.6697586 C01 [X(C19H21Cl1F1N3O3)] 20.6030574 6.7110615 -4.6917122 0.000000763 0.000000041 -0.000000035 -0.000001489 -0.000000163 -0.000000027 -0.000001217 0.000001783 0.000000984 -0.000000494 0.000002996 0.000001441 0.000000272 0.000002917 0.000001469 0.000000344 0.000001358 0.000000606 -0.000000271 -0.000000674 -0.000000292 0.000000293 -0.000001603 -0.000000804 0.000000645 -0.000001851 -0.000000976 0.000000959 0.000000911 0.000000611 0.000001061 0.000001449 0.000000645 0.000000918 0.000000910 0.000000368 -0.000000095 0.000000850 0.000000439 0.000000162 -0.000001402 -0.000000739 -0.000000244 -0.000000914 -0.000000456 0.000000460 0.000001824 0.000000847 -0.000000606 -0.000000959 -0.000000461 -0.000000084 -0.000001924 -0.000001026 -0.000000365 -0.000000138 -0.000000018 -0.000000182 -0.000001389 -0.000000692 -0.000000017 -0.000001881 -0.000000945 -0.000000546 0.000001087 0.000000558 0.000000195 0.000000318 0.000000146 -0.000000189 0.000001969 0.000001048 -0.000000734 0.000001719 0.000000932 -0.000001040 0.000000074 0.000000141 -0.000000997 0.000000687 0.000000415 -0.000000128 0.000002414 0.000001344 0.000001385 0.000001058 0.000000389 0.000001540 0.000001556 0.000000714 0.000000739 0.000001781 0.000000851 0.000000383 0.000000764 0.000000380 0.000001196 0.000000550 0.000000201 0.000000656 -0.000001312 -0.000000701 -0.000000050 -0.000000648 -0.000000332 -0.000000688 -0.000001038 -0.000000497 -0.000001010 -0.000001203 -0.000000533 -0.000000762 -0.000000678 -0.000000303 0.000000093 -0.000002301 -0.000001180 -0.000000585 -0.000001966 -0.000000970 0.000000757 0.000002046 0.000001020 -0.000000309 -0.000001436 -0.000000720 0.000000285 -0.000001115 -0.000000580 0.000000442 -0.000002040 -0.000001073 -0.000000342 -0.000002242 -0.000001108 -0.000001523 0.000000873 0.000000527 0.000000485 -0.000001301 -0.000000722 -0.000000069 -0.000001757 -0.000000886 372.6730031999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;7;8;3;4;5;9;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0O0O0O0N0N0N0H0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1202,1.888,.9594;1.5644,-2.8996,-.6321;-3.3295,-2.5554,-.1395;-5.762,-1.5315,1.1455;-5.9322,.7052,.889;-1.9362,1.2803,.3701;2.6979,-.4524,.1202;4.8809,2.0106,-1.7293;5.6675,2.6213,-1.4906;-1.64,2.6887,.1203;-2.5047,3.4387,-.8634;-1.0794,3.1002,-1.2132;-1.0015,.2478,.2262;4.534,1.0888,-.5669;3.298,.273,-.9917;-3.2531,.9542,.564;3.5154,-1.4984,.7619;5.7701,.2427,-.2391;1.3019,-.6397,.0398;4.5091,-.9037,1.772;5.8159,-.3076,1.1998;-1.5023,-1.0634,.0242;.4072,.41,.3233;-3.8058,-.2944,.5282;-2.9566,-1.4004,.1215;.7323,-1.8858,-.291;-.6186,-2.1162,-.2445;-5.3068,-.3931,.8761;-1.3039,3.2354,.994;-2.7563,4.4639,-.6124;-3.2896,2.8934,-1.3769;-.9223,2.3193,-1.9503;-.3302,3.8846,-1.2156;4.2717,1.7591,.2547;2.5433,.9536,-1.3933;3.5904,-.4108,-1.8081;4.0279,-2.1192,.0125;2.835,-2.1565,1.3026;6.6758,.8412,-.3907;5.823,-.5798,-.9623;-3.9161,1.7922,.7388;4.7788,-1.6891,2.4871;3.9671,-.1424,2.343;6.1569,.4883,1.8705;6.6012,-1.0705,1.2126;-1.0307,-3.0986,-.4414;4.0958,2.6168,-1.9858;5.1498,1.484,-2.5669; Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** 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 0 0 0 372.6730031999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;7;8;3;4;5;9;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0O0O0O0N0N0N0H0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1202,1.888,.9594;1.5644,-2.8996,-.6321;-3.3295,-2.5554,-.1395;-5.762,-1.5315,1.1455;-5.9322,.7052,.889;-1.9362,1.2803,.3701;2.6979,-.4524,.1202;4.8809,2.0106,-1.7293;5.6675,2.6213,-1.4906;-1.64,2.6887,.1203;-2.5047,3.4387,-.8634;-1.0794,3.1002,-1.2132;-1.0015,.2478,.2262;4.534,1.0888,-.5669;3.298,.273,-.9917;-3.2531,.9542,.564;3.5154,-1.4984,.7619;5.7701,.2427,-.2391;1.3019,-.6397,.0398;4.5091,-.9037,1.772;5.8159,-.3076,1.1998;-1.5023,-1.0634,.0242;.4072,.41,.3233;-3.8058,-.2944,.5282;-2.9566,-1.4004,.1215;.7323,-1.8858,-.291;-.6186,-2.1162,-.2445;-5.3068,-.3931,.8761;-1.3039,3.2354,.994;-2.7563,4.4639,-.6124;-3.2896,2.8934,-1.3769;-.9223,2.3193,-1.9503;-.3302,3.8846,-1.2156;4.2717,1.7591,.2547;2.5433,.9536,-1.3933;3.5904,-.4108,-1.8081;4.0279,-2.1192,.0125;2.835,-2.1565,1.3026;6.6758,.8412,-.3907;5.823,-.5798,-.9623;-3.9161,1.7922,.7388;4.7788,-1.6891,2.4871;3.9671,-.1424,2.343;6.1569,.4883,1.8705;6.6012,-1.0705,1.2126;-1.0307,-3.0986,-.4414;4.0958,2.6168,-1.9858;5.1498,1.484,-2.5669; NEW-compound opt 6-31G** 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 R50 R51 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 24 24 26 27 23 26 25 28 28 10 13 16 15 17 19 9 14 47 48 11 12 29 12 30 31 32 33 22 23 15 18 34 35 36 24 41 20 37 38 21 39 40 23 26 21 42 43 44 45 25 27 25 28 27 46 1.76 1.3552 1.2414 1.2553 1.2639 1.4607 1.4001 1.3704 1.4569 1.4745 1.4108 1.024 1.5236 1.0245 1.0253 1.5093 1.504 1.0841 1.5061 1.0851 1.0849 1.0853 1.0847 1.418 1.4213 1.5407 1.5334 1.0923 1.0927 1.1043 1.366 1.0827 1.5367 1.0998 1.0902 1.5412 1.0961 1.0965 1.4081 1.4095 1.5461 1.0959 1.0951 1.0953 1.095 1.496 1.4006 1.4526 1.5439 1.3712 1.0834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 10 10 13 15 15 17 9 9 9 14 14 47 6 6 6 11 12 10 10 12 12 30 10 10 11 11 32 6 6 22 8 8 8 15 15 18 7 7 7 14 14 35 6 6 24 7 7 7 20 20 37 14 14 14 21 21 39 7 7 23 17 17 17 21 21 42 18 18 18 20 20 44 13 13 25 1 1 13 16 16 25 3 3 22 2 2 19 22 22 26 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 16 16 17 19 19 14 47 48 47 48 48 11 12 29 29 29 30 31 30 31 31 32 33 32 33 33 22 23 23 15 18 34 18 34 34 14 35 36 35 36 36 24 41 41 20 37 38 37 38 38 21 39 40 39 40 40 23 26 26 21 42 43 42 43 43 20 44 45 44 45 45 25 27 27 13 19 19 25 28 28 22 24 24 19 27 27 26 46 46 5 24 24 123.9195 116.6431 118.727 117.1906 115.4812 118.633 110.9661 107.105 107.1807 111.9935 111.8517 107.4799 118.3206 119.4105 114.2872 116.8915 117.4528 116.8433 118.24 119.0405 117.4981 114.6286 117.3349 117.2113 117.1567 119.45 114.7649 117.4318 124.7884 117.7255 107.0178 108.2646 104.9092 114.4215 109.8581 111.8011 112.559 107.8186 111.4057 109.0038 108.6222 107.2703 127.0548 115.2859 117.6403 111.7182 111.2384 107.3426 111.4098 108.1286 106.7387 114.8715 109.585 108.1648 107.4311 110.2716 106.1724 121.2191 122.0502 116.7102 116.9 108.1018 106.9622 108.0471 110.0788 106.2456 117.2634 108.7551 106.3209 108.458 109.4689 106.0119 122.8454 119.972 117.1605 121.4678 116.1888 122.0742 117.8256 116.4813 125.6496 119.2054 126.2734 114.5212 118.1819 119.1969 122.5962 120.1219 118.4619 121.3911 127.3338 117.3132 115.3256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D130 D131 D132 D133 D134 D135 D136 13 13 13 16 16 16 10 10 16 16 10 10 13 13 17 17 17 19 19 19 15 15 15 19 19 19 15 15 17 17 9 9 9 47 47 47 48 48 48 6 6 29 29 6 6 29 29 30 30 31 31 6 6 23 23 6 6 22 22 8 8 8 18 18 18 34 34 34 8 8 8 15 15 15 34 34 34 6 6 41 41 7 7 7 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 7 7 26 26 7 7 23 23 17 17 17 42 42 42 43 43 43 13 13 27 27 13 13 25 25 16 16 28 28 16 16 25 25 2 2 19 19 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 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 26 26 26 26 10 10 10 10 10 10 13 13 13 13 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 22 22 22 22 23 23 23 23 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 24 24 24 24 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 26 26 26 26 21 21 21 21 21 21 21 21 21 25 25 25 25 27 27 27 27 25 25 25 25 28 28 28 28 27 27 27 27 11 12 29 11 12 29 22 23 22 23 24 41 24 41 14 35 36 14 35 36 20 37 38 20 37 38 23 26 23 26 15 18 34 15 18 34 15 18 34 30 31 30 31 32 33 32 33 32 33 32 33 25 27 25 27 1 19 1 19 7 35 36 7 35 36 7 35 36 21 39 40 21 39 40 21 39 40 25 28 25 28 21 42 43 21 42 43 21 42 43 20 44 45 20 44 45 20 44 45 1 13 1 13 2 27 2 27 18 44 45 18 44 45 18 44 45 3 24 3 24 26 46 26 46 3 22 3 22 4 5 4 5 22 46 22 46 124.8324 55.2378 -91.3764 -45.3617 -114.9564 98.4295 -157.7552 24.9953 12.248 -165.0014 164.9037 -13.4584 -5.8218 175.816 -63.6623 176.0792 58.6311 149.0273 28.7687 -88.6794 81.1989 -43.9964 -160.4247 -132.5451 102.2597 -14.1686 -76.6128 105.0904 136.5718 -41.7251 176.8496 -59.348 60.1627 57.2152 -178.9824 -59.4717 -63.5148 60.2877 179.7983 140.9772 -2.3428 -1.8852 -145.2051 0.4354 -142.3162 146.0177 3.2661 -146.5473 -0.4184 -0.8183 145.3106 -7.4299 174.3289 170.0184 -8.2228 12.5509 -173.6368 -164.6912 9.1211 -168.4018 -48.8289 67.7477 71.6681 -168.759 -52.1824 -55.0346 64.5384 -178.885 156.4445 35.4207 -79.9121 -84.3239 154.6522 39.3195 41.3686 -79.6553 165.012 -6.2552 176.0097 172.0731 -5.662 -80.738 157.1677 43.1254 44.3622 -77.7321 168.2256 161.3555 39.2612 -74.7811 43.7911 -79.6536 166.5829 165.9866 42.542 -71.2216 -78.7248 157.8306 44.0671 -6.9618 178.9186 171.4222 -2.6974 -4.7539 173.4113 176.8766 -4.9582 27.6845 151.2801 -93.479 149.8072 -86.5972 28.6437 -94.5747 29.0209 144.2619 176.1103 -3.9428 -5.6021 174.3448 1.069 -177.1361 -177.2703 4.5246 -169.6306 10.427 7.8745 -172.068 -164.2623 13.9751 18.2028 -163.5598 -176.0349 2.1166 5.8178 -176.0307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00176 0.00263 0.00272 0.00458 0.00542 0.00582 0.00806 0.00877 0.00991 0.01226 0.01364 0.01599 0.01626 0.01740 0.01817 0.01836 0.01873 0.01995 0.02036 0.02142 0.02265 0.02329 0.02458 0.02614 0.02788 0.03225 0.03256 0.03359 0.03506 0.03581 0.03765 0.03806 0.03876 0.03993 0.04215 0.04298 0.04456 0.04517 0.04572 0.04855 0.04932 0.05059 0.05842 0.05917 0.06131 0.06243 0.06882 0.07421 0.07560 0.07897 0.07963 0.08187 0.08804 0.09060 0.09093 0.09145 0.10038 0.11016 0.11582 0.11670 0.11870 0.12537 0.12992 0.14285 0.15009 0.15495 0.16084 0.16254 0.17261 0.17570 0.17712 0.18083 0.18146 0.18783 0.19389 0.19497 0.19751 0.19967 0.20540 0.20957 0.21197 0.22379 0.22711 0.23791 0.24664 0.24853 0.25716 0.26171 0.26403 0.26673 0.26921 0.27027 0.27379 0.27586 0.28340 0.29272 0.30312 0.30970 0.32361 0.32957 0.33102 0.33140 0.33281 0.33485 0.33737 0.33806 0.33968 0.34098 0.34419 0.34806 0.34877 0.35180 0.35884 0.36001 0.36064 0.36248 0.36323 0.36497 0.37060 0.37325 0.38895 0.39828 0.40731 0.41917 0.43024 0.43335 0.43663 0.43764 0.43953 0.48507 0.51006 0.51987 0.52072 0.57546 0.67808 0.74116 0.75545 Angle between quadratic step and forces= 79.97 degrees. 1 2 0.00000926 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 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.32600 2.56091 2.34598 2.37223 2.38847 2.76040 2.64580 2.58975 2.75321 2.78641 2.66603 1.93517 2.87914 1.93603 1.93746 2.85216 2.84207 2.04856 2.84617 2.05048 2.05015 2.05091 2.04986 2.67971 2.68583 2.91143 2.89778 2.06414 2.06493 2.08689 2.58127 2.04599 2.90394 2.07829 2.06009 2.91238 2.07139 2.07208 2.66095 2.66360 2.92175 2.07089 2.06945 2.06981 2.06918 2.82696 2.64669 2.74492 2.91763 2.59118 2.04726 2.16280 2.03581 2.07218 2.04536 2.01553 2.07054 1.93672 1.86933 1.87066 1.95465 1.95218 1.87588 2.06508 2.08411 1.99469 2.04014 2.04994 2.03930 2.06368 2.07765 2.05073 2.00065 2.04788 2.04572 2.04477 2.08480 2.00303 2.04957 2.17797 2.05470 1.86781 1.88957 1.83101 1.99703 1.91739 1.95130 1.96453 1.88179 1.94440 1.90247 1.89582 1.87222 2.21752 2.01212 2.05321 1.94985 1.94148 1.87348 1.94447 1.88720 1.86294 2.00489 1.91262 1.88783 1.87503 1.92460 1.85306 2.11567 2.13018 2.03698 2.04029 1.88673 1.86684 1.88578 1.92124 1.85434 2.04663 1.89813 1.85565 1.89295 1.91059 1.85026 2.14406 2.09391 2.04484 2.12001 2.02788 2.13060 2.05644 2.03298 2.19300 2.08053 2.20389 1.99877 2.06266 2.08038 2.13971 2.09652 2.06755 2.11868 2.22239 2.04750 2.01281 2.17874 0.96408 -1.59482 -0.79171 -2.00637 1.71792 -2.75335 0.43625 0.21377 -2.87982 2.87811 -0.23489 -0.10161 3.06857 -1.11112 3.07316 1.02331 2.60102 0.50211 -1.54775 1.41719 -0.76788 -2.79994 -2.31335 1.78477 -0.24729 -1.33715 1.83417 2.38363 -0.72824 3.08661 -1.03582 1.05004 0.99859 -3.12383 -1.03798 -1.10854 1.05222 3.13807 2.46052 -0.04089 -0.03290 -2.53431 0.00760 -2.48389 2.54849 0.05700 -2.55773 -0.00730 -0.01428 2.53615 -0.12968 3.04261 2.96738 -0.14352 0.21905 -3.03053 -2.87440 0.15919 -2.93917 -0.85223 1.18242 1.25084 -2.94540 -0.91075 -0.96053 1.12641 -3.12213 2.73047 0.61821 -1.39473 -1.47173 2.69919 0.68625 0.72202 -1.39025 2.88000 -0.10917 3.07195 3.00324 -0.09882 -1.40914 2.74309 0.75268 0.77427 -1.35668 2.93609 2.81618 0.68524 -1.30518 0.76430 -1.39022 2.90742 2.89701 0.74250 -1.24305 -1.37401 2.75466 0.76912 -0.12151 3.12272 2.99188 -0.04708 -0.08297 3.02660 3.08708 -0.08654 0.48319 2.64034 -1.63152 2.61463 -1.51141 0.49993 -1.65064 0.50651 2.51784 3.07370 -0.06882 -0.09777 3.04289 0.01866 -3.09161 -3.09395 0.07897 -2.96061 0.18198 0.13744 -3.00315 -2.86692 0.24391 0.31770 -2.85466 -3.07239 0.03694 0.10154 -3.07232 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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 3.32600 2.56091 2.34598 2.37223 2.38847 2.76040 2.64580 2.58975 2.75321 2.78641 2.66603 1.93517 2.87914 1.93603 1.93746 2.85216 2.84207 2.04856 2.84617 2.05048 2.05015 2.05091 2.04986 2.67971 2.68583 2.91143 2.89778 2.06414 2.06493 2.08689 2.58127 2.04599 2.90394 2.07829 2.06009 2.91238 2.07139 2.07208 2.66095 2.66360 2.92175 2.07089 2.06945 2.06981 2.06918 2.82696 2.64669 2.74492 2.91763 2.59118 2.04726 2.16280 2.03581 2.07218 2.04536 2.01552 2.07053 1.93672 1.86933 1.87066 1.95465 1.95218 1.87588 2.06508 2.08411 1.99469 2.04014 2.04994 2.03930 2.06368 2.07765 2.05073 2.00065 2.04788 2.04572 2.04477 2.08480 2.00303 2.04957 2.17797 2.05470 1.86781 1.88957 1.83101 1.99703 1.91739 1.95130 1.96453 1.88179 1.94440 1.90247 1.89582 1.87222 2.21752 2.01212 2.05321 1.94985 1.94148 1.87348 1.94447 1.88720 1.86294 2.00489 1.91262 1.88783 1.87503 1.92460 1.85306 2.11567 2.13018 2.03698 2.04029 1.88673 1.86684 1.88578 1.92124 1.85434 2.04663 1.89813 1.85565 1.89295 1.91059 1.85026 2.14406 2.09391 2.04484 2.12001 2.02788 2.13060 2.05644 2.03298 2.19300 2.08053 2.20389 1.99877 2.06266 2.08038 2.13971 2.09652 2.06755 2.11868 2.22239 2.04750 2.01281 2.17874 0.96408 -1.59482 -0.79171 -2.00637 1.71792 -2.75335 0.43625 0.21377 -2.87982 2.87811 -0.23489 -0.10161 3.06857 -1.11111 3.07316 1.02331 2.60103 0.50212 -1.54774 1.41718 -0.76788 -2.79994 -2.31336 1.78476 -0.24730 -1.33715 1.83416 2.38363 -0.72824 3.08660 -1.03583 1.05003 0.99858 -3.12384 -1.03799 -1.10855 1.05221 3.13806 2.46052 -0.04089 -0.03290 -2.53431 0.00760 -2.48389 2.54849 0.05701 -2.55773 -0.00730 -0.01428 2.53615 -0.12968 3.04261 2.96738 -0.14351 0.21905 -3.03053 -2.87441 0.15919 -2.93916 -0.85222 1.18242 1.25085 -2.94540 -0.91075 -0.96053 1.12641 -3.12213 2.73047 0.61821 -1.39473 -1.47173 2.69919 0.68625 0.72202 -1.39025 2.88000 -0.10917 3.07195 3.00324 -0.09882 -1.40915 2.74309 0.75268 0.77426 -1.35668 2.93609 2.81618 0.68523 -1.30518 0.76429 -1.39022 2.90741 2.89701 0.74249 -1.24306 -1.37401 2.75466 0.76911 -0.12151 3.12272 2.99188 -0.04708 -0.08297 3.02660 3.08708 -0.08654 0.48319 2.64035 -1.63151 2.61464 -1.51140 0.49994 -1.65063 0.50652 2.51785 3.07370 -0.06881 -0.09777 3.04289 0.01866 -3.09161 -3.09395 0.07897 -2.96061 0.18198 0.13743 -3.00315 -2.86692 0.24391 0.31770 -2.85466 -3.07239 0.03694 0.10154 -3.07232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000038 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.352762e-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 R49 R50 R51 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 24 24 26 27 23 26 25 28 28 10 13 16 15 17 19 9 14 47 48 11 12 29 12 30 31 32 33 22 23 15 18 34 35 36 24 41 20 37 38 21 39 40 23 26 21 42 43 44 45 25 27 25 28 27 46 1.76 1.3552 1.2414 1.2553 1.2639 1.4607 1.4001 1.3704 1.4569 1.4745 1.4108 1.024 1.5236 1.0245 1.0253 1.5093 1.504 1.0841 1.5061 1.0851 1.0849 1.0853 1.0847 1.418 1.4213 1.5407 1.5334 1.0923 1.0927 1.1043 1.366 1.0827 1.5367 1.0998 1.0902 1.5412 1.0961 1.0965 1.4081 1.4095 1.5461 1.0959 1.0951 1.0953 1.095 1.496 1.4006 1.4526 1.5439 1.3712 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 10 10 13 15 15 17 9 9 9 14 14 47 6 6 6 11 12 10 10 12 12 30 10 10 11 11 32 6 6 22 8 8 8 15 15 18 7 7 7 14 14 35 6 6 24 7 7 7 20 20 37 14 14 14 21 21 39 7 7 23 17 17 17 21 21 42 18 18 18 20 20 44 13 13 25 1 1 13 16 16 25 3 3 22 2 2 19 22 22 26 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 16 16 17 19 19 14 47 48 47 48 48 11 12 29 29 29 30 31 30 31 31 32 33 32 33 33 22 23 23 15 18 34 18 34 34 14 35 36 35 36 36 24 41 41 20 37 38 37 38 38 21 39 40 39 40 40 23 26 26 21 42 43 42 43 43 20 44 45 44 45 45 25 27 27 13 19 19 25 28 28 22 24 24 19 27 27 26 46 46 5 24 24 123.9195 116.6431 118.727 117.1906 115.4812 118.633 110.9661 107.105 107.1807 111.9935 111.8517 107.4799 118.3206 119.4105 114.2872 116.8915 117.4528 116.8433 118.24 119.0405 117.4981 114.6286 117.3349 117.2113 117.1567 119.45 114.7649 117.4318 124.7884 117.7255 107.0178 108.2646 104.9092 114.4215 109.8581 111.8011 112.559 107.8186 111.4057 109.0038 108.6222 107.2703 127.0548 115.2859 117.6403 111.7182 111.2384 107.3426 111.4098 108.1286 106.7387 114.8715 109.585 108.1648 107.4311 110.2716 106.1724 121.2191 122.0502 116.7102 116.9 108.1018 106.9622 108.0471 110.0788 106.2456 117.2634 108.7551 106.3209 108.458 109.4689 106.0119 122.8454 119.972 117.1605 121.4678 116.1888 122.0742 117.8256 116.4813 125.6496 119.2054 126.2734 114.5212 118.1819 119.1969 122.5962 120.1219 118.4619 121.3911 127.3338 117.3132 115.3256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D129 D130 D131 D132 D133 D134 D135 13 13 13 16 16 16 10 10 16 16 10 10 13 13 17 17 17 19 19 19 15 15 15 19 19 19 15 15 17 17 9 9 9 47 47 47 48 48 48 6 6 29 29 6 6 29 29 30 30 31 31 6 6 23 23 6 6 22 22 8 8 8 18 18 18 34 34 34 8 8 8 15 15 15 34 34 34 6 6 41 41 7 7 7 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 7 7 26 26 7 7 23 23 17 17 17 42 42 42 43 43 43 13 13 27 27 13 13 25 25 16 16 28 28 16 16 25 25 2 2 19 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 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 26 26 26 10 10 10 10 10 10 13 13 13 13 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 22 22 22 22 23 23 23 23 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 24 24 24 24 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 26 26 26 26 21 21 21 21 21 21 21 21 21 25 25 25 25 27 27 27 27 25 25 25 25 28 28 28 28 27 27 27 11 12 29 11 12 29 22 23 22 23 24 41 24 41 14 35 36 14 35 36 20 37 38 20 37 38 23 26 23 26 15 18 34 15 18 34 15 18 34 30 31 30 31 32 33 32 33 32 33 32 33 25 27 25 27 1 19 1 19 7 35 36 7 35 36 7 35 36 21 39 40 21 39 40 21 39 40 25 28 25 28 21 42 43 21 42 43 21 42 43 20 44 45 20 44 45 20 44 45 1 13 1 13 2 27 2 27 18 44 45 18 44 45 18 44 45 3 24 3 24 26 46 26 46 3 22 3 22 4 5 4 5 22 46 22 124.8324 55.2378 -91.3764 -45.3617 -114.9564 98.4295 -157.7552 24.9953 12.248 -165.0014 164.9037 -13.4584 -5.8218 175.816 -63.6623 176.0792 58.6311 149.0273 28.7687 -88.6794 81.1989 -43.9964 -160.4247 -132.5451 102.2597 -14.1686 -76.6128 105.0904 136.5718 -41.7251 176.8496 -59.348 60.1627 57.2152 -178.9824 -59.4717 -63.5148 60.2877 179.7983 140.9772 -2.3428 -1.8852 -145.2051 0.4354 -142.3162 146.0177 3.2661 -146.5473 -0.4184 -0.8183 145.3106 -7.4299 174.3289 170.0184 -8.2228 12.5509 -173.6368 -164.6912 9.1211 -168.4018 -48.8289 67.7477 71.6681 -168.759 -52.1824 -55.0346 64.5384 -178.885 156.4445 35.4207 -79.9121 -84.3239 154.6522 39.3195 41.3686 -79.6553 165.012 -6.2552 176.0097 172.0731 -5.662 -80.738 157.1677 43.1254 44.3622 -77.7321 168.2256 161.3555 39.2612 -74.7811 43.7911 -79.6536 166.5829 165.9866 42.542 -71.2216 -78.7248 157.8306 44.0671 -6.9618 178.9186 171.4222 -2.6974 -4.7539 173.4113 176.8766 -4.9582 27.6845 151.2801 -93.479 149.8072 -86.5972 28.6437 -94.5747 29.0209 144.2619 176.1103 -3.9428 -5.6021 174.3448 1.069 -177.1361 -177.2703 4.5246 -169.6306 10.427 7.8745 -172.068 -164.2623 13.9751 18.2028 -163.5598 -176.0349 2.1166 5.8178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 48 48 48 1.00e+00 60 F 0.000000 5.064730 0.000000 6.383667 4.930649 0.000000 7.687199 7.662116 2.935443 0.000000 7.151259 8.456209 4.296903 2.257832 0.000000 3.171516 5.543471 4.112529 4.810822 4.070337 0.000000 2.944627 2.799945 6.389018 8.589892 8.741270 4.953754 0.000000 4.624618 6.026080 9.528193 11.579443 11.201913 7.170385 3.775254 0.000000 5.217037 6.932034 10.467516 12.443002 11.995243 7.942086 4.567325 1.024046 0.000000 2.993990 6.485613 5.515589 5.987650 4.790379 1.460740 5.355712 6.811995 7.483223 0.000000 4.343682 7.535622 6.093676 6.272836 4.721224 2.550209 6.570804 7.572135 8.236905 1.509298 0.000000 3.320877 6.582233 6.180721 6.995943 5.805549 2.559936 5.354188 6.081074 6.769573 1.503957 1.506130 0.000000 2.780194 4.150553 3.662126 5.164639 4.995998 1.400097 3.766603 6.444744 7.283980 2.525185 3.691696 3.195986 0.000000 3.823885 4.972959 8.677386 10.761332 10.573912 6.540508 2.493705 1.523576 2.118134 6.414819 7.426542 5.997833 5.654923 0.000000 3.340363 3.633221 7.256022 9.482010 9.429783 5.501501 1.456936 2.463516 3.373098 5.608582 6.611370 5.215791 4.468801 1.540665 0.000000 4.489359 6.284214 3.580244 3.579343 2.710176 1.370436 6.131092 8.516916 9.304697 2.409821 2.961429 3.533937 2.383863 7.869947 6.767711 0.000000 4.152531 2.777228 6.984439 9.285414 9.702020 6.131437 1.474505 4.514827 5.164950 6.672415 7.953508 6.794166 4.872237 3.081674 2.502026 7.201899 0.000000 5.075908 5.264640 9.520589 11.749669 11.765637 7.799689 3.170260 2.477325 2.689743 7.811639 8.892549 7.485373 6.787592 1.533437 2.584303 9.086792 3.019402 0.000000 2.695940 2.372228 5.015156 7.205350 7.406909 3.779012 1.410800 4.792011 5.659907 4.442915 5.651535 4.607399 2.475540 3.715136 2.425198 4.854257 2.481573 4.563017 0.000000 4.465210 4.293548 8.235602 10.309314 10.601336 6.948143 2.492495 4.570635 4.940829 7.310547 8.659968 7.494945 5.837969 3.072652 3.238750 8.072335 1.536697 2.636050 3.654595 0.000000 5.189218 5.305583 9.512312 11.642546 11.795765 7.956450 3.302772 3.850727 3.979783 8.107619 9.355462 8.061121 6.908934 2.591244 3.388144 9.178423 2.627136 1.541166 4.672452 1.546125 0.000000 4.057448 3.634198 2.364622 4.429610 4.847621 2.408407 4.245523 7.298637 8.202291 3.755778 4.696935 4.364128 1.418041 6.435711 5.085411 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5.369864 5.984515 9.700865 11.913984 11.634435 7.673278 4.120863 1.025259 1.649268 7.400931 8.081769 6.576339 6.867926 2.129613 2.715993 8.982888 4.758798 2.710032 5.109905 4.993729 4.223880 7.579818 5.656803 9.640825 9.014449 6.004137 7.185372 11.167750 7.576098 8.672154 8.638626 6.160272 6.133472 2.967835 2.907370 2.568569 4.571067 5.795170 2.734534 2.699474 9.654675 5.979008 5.305736 4.657933 4.787107 7.982236 1.652807 0.000000 0.3506643 0.1009105 0.0851960 1 -1686.60764250 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.23D-14 1.00D-09 XBig12= 3.48D+02 7.81D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.23D-14 1.00D-09 XBig12= 8.68D+01 1.27D+00. 144 vectors produced by pass 2 Test12= 4.23D-14 1.00D-09 XBig12= 7.47D-01 7.17D-02. 144 vectors produced by pass 3 Test12= 4.23D-14 1.00D-09 XBig12= 4.58D-03 5.64D-03. 144 vectors produced by pass 4 Test12= 4.23D-14 1.00D-09 XBig12= 1.24D-05 2.48D-04. 98 vectors produced by pass 5 Test12= 4.23D-14 1.00D-09 XBig12= 1.60D-08 9.10D-06. 30 vectors produced by pass 6 Test12= 4.23D-14 1.00D-09 XBig12= 1.78D-11 3.58D-07. 3 vectors produced by pass 7 Test12= 4.23D-14 1.00D-09 XBig12= 2.02D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 851 with 147 vectors. Isotropic polarizability for W= 0.000000 324.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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0.92400 0.92958 0.93453 0.94093 0.94462 0.94932 0.95258 0.96285 0.97123 0.97619 0.98141 0.99690 1.00702 1.01686 1.02408 1.03021 1.04295 1.05769 1.06435 1.08374 1.08698 1.10662 1.11260 1.12225 1.12944 1.13507 1.15440 1.16827 1.17923 1.18899 1.19463 1.21851 1.22245 1.24081 1.24767 1.25455 1.27367 1.28774 1.29770 1.30502 1.32519 1.32890 1.34528 1.35751 1.36420 1.37613 1.37777 1.38116 1.38933 1.40674 1.41390 1.42087 1.42394 1.44767 1.45652 1.46806 1.48154 1.49076 1.51431 1.51916 1.54585 1.55584 1.56752 1.58049 1.58170 1.59795 1.60655 1.61778 1.63191 1.65348 1.66083 1.66781 1.67769 1.68465 1.70781 1.71533 1.71985 1.72553 1.72756 1.73616 1.73955 1.74910 1.75326 1.76431 1.78169 1.79480 1.79560 1.80388 1.81316 1.81765 1.83317 1.83475 1.84668 1.84975 1.85608 1.86828 1.87479 1.88450 1.88655 1.89062 1.89509 1.90203 1.91626 1.92213 1.93012 1.94143 1.94667 1.95152 1.95849 1.97556 1.97944 1.98434 1.99107 1.99705 2.00333 2.01670 2.03581 2.03953 2.05512 2.06002 2.06746 2.07535 2.08626 2.09133 2.10211 2.10645 2.11701 2.12010 2.13386 2.14322 2.14897 2.14949 2.15631 2.16447 2.17221 2.19161 2.19679 2.20560 2.21087 2.22987 2.23268 2.23754 2.24188 2.25872 2.26706 2.27202 2.27899 2.28017 2.28085 2.29658 2.30676 2.31223 2.31686 2.32310 2.33430 2.34654 2.36820 2.37533 2.38225 2.39630 2.39887 2.40522 2.41653 2.43876 2.44929 2.47068 2.47376 2.48493 2.48966 2.49829 2.51167 2.52085 2.52986 2.53695 2.54714 2.55066 2.56423 2.57498 2.57974 2.59733 2.60225 2.60602 2.62212 2.62786 2.64253 2.66471 2.66598 2.67635 2.69269 2.70369 2.70782 2.71408 2.71995 2.72742 2.74047 2.74475 2.76331 2.76792 2.77309 2.77932 2.78448 2.79794 2.80043 2.81451 2.82680 2.83133 2.84372 2.85608 2.86185 2.87975 2.89225 2.90674 2.91652 2.92386 2.93446 2.93617 2.95430 2.95721 2.97046 2.97824 2.98336 3.02891 3.03423 3.05040 3.07473 3.11880 3.12548 3.14230 3.19344 3.21178 3.22366 3.24802 3.26609 3.27560 3.29006 3.29940 3.32997 3.33977 3.34561 3.35125 3.38250 3.38660 3.43884 3.44515 3.46550 3.47693 3.49715 3.51919 3.56775 3.57953 3.58659 3.63870 3.90681 4.00095 4.05091 4.09075 4.11819 4.13958 4.16681 4.22530 4.23818 4.27828 4.31039 4.36922 4.38762 4.39810 4.40842 4.45165 4.48617 4.56734 4.58497 4.60754 4.62389 4.62931 4.67632 4.71220 4.78804 4.85202 5.72754 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl F O O O N N N H C 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 H 0.007030 -0.300725 -0.583585 -0.648427 -0.665415 -0.560694 -0.501356 -0.528819 0.382227 0.027052 -0.242342 -0.219085 0.331203 -0.011927 -0.026698 0.103581 -0.055162 -0.208112 0.217594 -0.192418 -0.190797 0.001376 -0.173409 -0.085796 0.354503 0.352854 -0.196187 0.475447 0.147262 0.135948 0.138814 0.137126 0.132990 0.182923 0.143082 0.128406 0.109142 0.126089 0.133424 0.134199 0.138983 0.113041 0.115083 0.120012 0.120606 0.123759 0.380307 0.376892 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl F O O O N N N C C C C C C C C C C C C C C C C C C C 0.007030 -0.300725 -0.583585 -0.648427 -0.665415 -0.560694 -0.501356 0.610607 0.174314 0.032420 0.051030 0.331203 0.170996 0.244790 0.242565 0.180069 0.059510 0.217594 0.035706 0.049821 0.001376 -0.173409 -0.085796 0.354503 0.352854 -0.072427 0.475447 0.00000 420.757 15.159 357.185 -13.001 12.280 196.369 443.511 23.544 451.907 -12.744 30.822 230.543 0.0015 0.0025 0.0032 4.4551 7.3738 12.0520 23.7293 32.6344 35.6187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5073 32.5551 35.4185 42.4244 51.7742 68.4622 86.8986 95.9248 107.1446 128.2278 141.0976 157.0833 171.3441 185.3043 193.8501 198.9822 216.4876 222.6424 245.8477 269.4304 281.0771 304.6821 327.7266 336.7417 352.2566 361.9579 379.5203 380.8840 392.3001 409.3181 421.6701 432.5518 454.8608 486.1078 501.3739 527.5649 541.7571 548.4026 552.2945 640.4160 656.7598 668.8053 711.7975 727.8175 740.4362 755.0748 764.3009 784.6927 800.3297 809.9430 824.9551 836.0741 848.2734 871.3379 882.7724 905.5248 915.0861 917.0562 923.2381 928.0183 978.6511 979.5619 981.9563 992.4305 1025.6643 1032.9235 1034.9669 1058.4470 1070.4071 1091.2531 1099.9939 1127.8533 1136.9101 1138.8969 1148.4668 1169.0017 1189.4281 1194.8466 1199.2831 1204.8955 1224.6325 1246.4100 1257.2012 1285.5694 1296.5457 1299.5932 1314.8418 1329.4631 1354.7536 1364.8351 1371.6153 1376.3766 1381.5820 1389.1121 1391.6439 1398.6043 1408.5129 1408.7881 1423.3833 1448.7242 1472.3100 1474.7815 1479.6360 1487.9210 1493.8954 1498.8433 1506.2451 1508.4827 1515.2486 1533.8056 1569.9473 1630.0129 1641.5117 1669.0830 1673.6577 1674.9689 1713.7166 2961.9443 3012.6098 3044.5696 3047.7220 3059.0906 3079.5244 3088.3822 3103.6577 3109.5289 3132.7984 3136.4116 3151.5802 3154.7690 3191.1951 3232.7909 3234.7447 3239.5048 3246.3997 3419.7533 3508.6224 3517.6082 4.5030 5.0696 3.9124 9.9813 5.9411 9.3066 3.9682 2.9428 4.4503 4.3724 5.1307 2.4737 3.1496 5.8567 3.5078 2.5404 1.3877 10.8327 8.5003 3.2426 9.5917 3.6377 7.0939 5.3569 4.7175 4.0936 3.8564 4.4313 4.9569 5.9706 2.5391 8.6981 2.8845 4.8152 4.5364 5.1062 3.7130 4.4559 2.4692 6.2299 6.9960 7.1341 7.1160 4.6434 2.5993 1.9246 5.6943 1.4062 2.9578 7.5300 3.5452 4.9359 1.3420 4.3111 2.7417 3.8600 1.6751 1.3986 2.2945 2.6080 2.0976 1.6602 2.6096 1.8941 3.0526 2.6052 2.2020 1.6966 1.3324 1.3397 2.5975 2.0128 1.8097 1.1784 1.7479 1.7382 1.9944 3.1399 1.3538 3.0996 2.4226 1.2659 2.2326 1.8892 3.9503 1.3840 1.1282 5.9693 2.1721 7.4271 1.3739 2.2783 1.3225 1.5947 1.5004 1.8127 1.6377 1.4393 1.3824 1.3634 1.3230 3.6128 3.9288 1.0954 1.1597 1.0964 1.0983 1.3733 1.0984 1.1676 9.3463 7.4524 9.0220 1.0420 1.0465 11.1431 12.1042 1.0726 1.0717 1.0610 1.0618 1.0633 1.1023 1.1038 1.1040 1.0899 1.0880 1.0930 1.0511 1.0592 1.0899 1.0911 1.1187 1.0925 1.1156 1.0318 1.0928 1.0934 0.0015 0.0032 0.0029 0.0106 0.0094 0.0257 0.0177 0.0160 0.0301 0.0424 0.0602 0.0360 0.0545 0.1185 0.0777 0.0593 0.0383 0.3164 0.3027 0.1387 0.4465 0.1990 0.4489 0.3579 0.3449 0.3160 0.3273 0.3788 0.4495 0.5894 0.2660 0.9588 0.3516 0.6704 0.6719 0.8373 0.6421 0.7896 0.4438 1.5054 1.7779 1.8801 2.1242 1.4492 0.8396 0.6465 1.9598 0.5101 1.1163 2.9104 1.4215 2.0329 0.5689 1.9285 1.2588 1.8648 0.8264 0.6930 1.1523 1.3233 1.1836 0.9386 1.4826 1.0992 1.8921 1.6377 1.3897 1.1199 0.8994 0.9399 1.8518 1.5085 1.3782 0.9005 1.3583 1.3995 1.6624 2.6411 1.1473 2.6513 2.1407 1.1587 2.0791 1.8396 3.9125 1.3772 1.1492 6.2162 2.3488 8.1513 1.5229 2.5430 1.4873 1.8130 1.7121 2.0891 1.9142 1.6830 1.6502 1.6859 1.6896 4.6297 5.0679 1.4289 1.5249 1.4512 1.4681 1.8412 1.4858 1.6184 13.5726 11.6662 14.3232 1.7103 1.7271 18.4192 20.9442 5.5444 5.7306 5.7943 5.8109 5.8625 6.1592 6.2029 6.2658 6.2093 6.2911 6.3349 6.1512 6.2112 6.5397 6.7183 6.8970 6.7549 6.9274 7.1092 7.9264 7.9708 1.6825 4.6534 0.9538 0.8330 9.5328 4.0899 3.1522 3.4773 4.9850 20.0654 5.6972 1.1819 10.4606 1.9915 5.4440 0.4728 1.8771 6.6389 1.8202 0.8812 6.2334 15.7227 1.7106 0.6775 8.9127 8.0407 7.7581 0.2778 2.2042 7.2263 5.7575 4.7352 1.9137 7.5067 10.9837 3.3435 9.0484 12.2066 5.9409 56.5317 3.2019 45.7491 8.8925 11.9513 33.0386 25.4010 5.7663 25.7002 13.4951 44.7235 48.2780 19.3257 12.9688 123.0444 8.8335 28.0387 30.3810 14.5372 19.9916 48.7342 49.7083 5.1315 11.6665 54.5568 33.5597 22.6872 20.9299 8.7576 19.0888 3.2587 45.1099 19.7601 6.6764 6.9386 1.2361 28.5146 21.8720 28.4775 0.8582 33.2606 64.4121 2.8139 184.2627 169.7299 161.3706 130.8425 15.2103 17.4606 58.1049 693.2580 25.4510 55.5503 4.1298 81.8036 29.0952 44.4345 0.4037 19.0202 17.4777 22.6043 137.9999 496.0809 174.8028 4.1269 14.2372 3.2896 21.2176 10.4252 12.9727 213.8159 136.9884 121.1041 179.5077 79.0917 55.9984 46.8004 1232.8505 106.1684 80.9132 28.1722 34.6406 56.5430 11.5295 34.6657 83.4573 13.4719 12.7703 24.8948 16.8313 4.5498 24.4287 10.5232 0.3843 7.0847 20.4489 62.2957 123.5224 123.7442 0.03 -0.04 -0.06 -0.04 -0.04 -0.07 -0.03 0.01 0.05 0.03 0.04 0.12 0.04 0.04 0.11 0.03 -0.00 -0.04 0.00 -0.06 -0.08 -0.02 0.14 0.15 -0.08 0.17 0.22 0.04 -0.01 -0.08 0.04 -0.04 -0.10 0.03 -0.06 -0.10 0.01 -0.02 -0.04 -0.05 0.07 0.09 0.02 0.03 -0.01 0.03 0.01 0.00 0.01 -0.06 -0.11 -0.03 0.13 0.14 0.00 -0.04 -0.07 -0.07 -0.09 -0.01 -0.09 0.07 0.12 -0.01 -0.01 -0.02 0.01 -0.03 -0.06 0.02 0.02 0.04 -0.01 0.00 0.03 -0.02 -0.03 -0.05 -0.02 -0.02 -0.03 0.03 0.04 0.09 0.05 0.01 -0.10 0.05 -0.03 -0.13 0.03 -0.05 -0.08 0.02 -0.09 -0.08 0.04 -0.07 -0.13 -0.14 0.03 0.10 -0.00 0.00 -0.02 0.10 0.08 -0.03 0.08 0.02 -0.13 0.02 -0.14 -0.19 -0.05 0.18 0.23 0.07 0.16 0.10 0.04 0.02 0.01 -0.05 -0.14 -0.07 -0.16 -0.19 0.05 -0.22 0.07 0.17 -0.02 0.14 0.14 -0.03 -0.02 -0.01 -0.04 0.10 0.11 0.06 0.18 0.15 0.01 0.04 -0.09 0.01 0.03 -0.05 0.01 0.01 -0.07 0.01 -0.06 -0.07 0.05 -0.03 0.25 -0.01 0.01 -0.00 0.00 0.01 -0.01 0.13 -0.16 -0.09 0.13 -0.16 -0.09 -0.03 0.02 0.02 -0.08 0.03 0.08 -0.09 0.06 0.01 -0.00 0.02 -0.04 0.05 -0.06 -0.04 0.05 -0.06 -0.03 0.00 -0.01 0.04 -0.04 0.02 0.06 0.01 -0.06 0.11 0.00 0.02 -0.05 -0.10 0.04 0.11 -0.08 0.08 0.17 0.01 0.02 -0.05 0.00 0.03 -0.06 0.01 -0.02 0.02 0.01 0.00 -0.04 0.01 0.03 -0.06 0.01 0.02 -0.07 0.02 -0.04 0.07 -0.01 -0.00 0.03 -0.08 0.02 0.12 -0.10 0.04 0.10 -0.11 0.08 -0.01 -0.10 0.07 0.01 0.02 0.01 -0.10 0.07 -0.07 -0.10 0.06 -0.11 0.01 -0.00 0.00 0.11 -0.07 0.04 0.04 0.03 -0.09 0.11 0.04 -0.13 0.19 0.00 -0.03 0.09 -0.11 0.04 0.11 -0.14 0.03 0.09 -0.19 0.17 0.12 -0.03 0.14 0.31 0.01 0.02 -0.08 0.15 -0.16 -0.17 0.16 -0.23 -0.04 0.05 -0.05 0.01 -0.01 -0.05 0.03 -0.01 -0.00 0.01 -0.02 0.04 -0.01 -0.01 0.02 -0.16 0.03 -0.01 0.03 0.01 -0.05 -0.05 -0.07 -0.04 -0.13 -0.11 0.02 -0.13 0.05 -0.01 0.09 0.06 0.05 0.13 0.05 0.04 0.11 0.02 -0.02 0.03 -0.07 0.02 -0.08 -0.02 -0.06 -0.07 0.02 -0.00 0.00 0.04 -0.01 -0.03 -0.05 0.10 0.04 0.01 -0.04 0.00 -0.03 0.02 0.02 -0.09 0.22 0.08 0.00 -0.02 0.03 0.02 -0.04 0.01 0.00 0.01 -0.02 0.00 -0.00 0.01 -0.00 -0.04 0.02 -0.01 -0.03 0.03 -0.01 0.03 -0.07 0.06 -0.05 0.11 0.08 0.04 0.18 0.05 0.09 0.10 0.03 0.07 0.07 0.06 0.03 0.14 -0.13 0.06 -0.14 -0.05 -0.12 -0.11 0.03 -0.08 -0.04 0.10 0.03 -0.03 0.06 -0.06 -0.07 -0.07 0.13 0.04 0.03 0.05 0.10 0.02 0.00 -0.01 0.04 -0.00 -0.04 -0.13 -0.08 0.07 -0.29 0.33 0.05 0.05 0.36 0.21 -0.02 -0.03 0.03 -0.09 -0.10 -0.21 0.00 -0.08 -0.08 -0.01 0.04 -0.06 0.01 0.08 -0.16 0.03 -0.04 0.16 0.15 -0.01 0.44 -0.12 -0.12 -0.40 -0.03 0.01 -0.02 -0.01 0.03 -0.03 0.15 -0.06 0.04 0.18 -0.10 0.06 -0.04 0.03 0.04 -0.06 0.07 0.09 -0.07 0.09 0.05 -0.01 0.03 -0.03 0.08 -0.05 0.03 0.05 0.01 -0.01 -0.02 -0.00 -0.03 -0.06 -0.00 -0.01 0.03 -0.10 0.07 -0.01 0.05 -0.07 -0.08 -0.04 0.03 -0.04 -0.09 0.08 0.00 0.02 -0.02 -0.01 0.04 -0.06 0.00 -0.01 0.02 0.02 -0.02 0.07 -0.00 0.05 -0.10 0.00 0.03 -0.07 0.01 -0.05 0.02 -0.03 -0.01 0.05 -0.06 0.05 0.14 -0.07 0.09 0.07 -0.08 0.13 0.01 -0.07 0.10 0.07 0.08 -0.03 0.02 0.09 0.05 -0.01 0.04 0.01 -0.01 -0.05 -0.01 0.01 -0.10 0.01 -0.04 0.06 -0.14 0.09 0.01 -0.11 0.08 -0.04 -0.01 -0.07 -0.13 -0.06 0.04 -0.07 -0.03 0.02 -0.04 -0.09 0.08 -0.06 -0.11 0.11 0.01 0.03 -0.07 0.19 -0.02 0.02 0.15 -0.08 0.05 -0.06 -0.04 0.23 0.02 0.09 -0.16 -0.01 0.02 -0.02 0.04 -0.00 0.08 -0.01 -0.01 0.02 0.00 0.01 0.03 -0.01 0.05 0.02 0.04 -0.11 -0.14 0.06 -0.12 -0.19 0.01 -0.01 -0.06 0.09 -0.11 -0.21 0.12 -0.13 -0.05 -0.01 0.00 0.03 0.01 -0.01 -0.07 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