Gaussian 16 GINC-DIZZY GMALLOCI sarafloxacin opt6-31G** ES64L-G16RevA.03 16-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 45 45 (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 368.2291063999997 0 1 AuxInfo=1/0/N:9;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;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.713,-3.2649,-.3379;.9235,5.9567,.0115;2.2955,-3.5954,-.2594;4.6848,-2.9798,.6599;5.4535,-1.038,-.2722;-3.3139,-.574,-.0386;-5.9599,.4521,.269;1.4977,.4166,.061;-3.6492,.7586,-.5521;-4.1791,-1.0789,1.0361;-5.1405,.849,-.8748;-5.651,-.9238,.6555;-1.9882,-1.0206,-.0811;.4026,-.5093,-.0365;-.9423,-.0979,.0161;.6531,-1.8948,-.1476;-1.7158,-2.3771,-.2191;-.3965,-2.8188,-.247;2.0472,-2.4026,-.1355;2.785,-.113,.1243;3.1258,-1.4044,.0423;1.3504,1.8423,.0484;1.1711,2.543,1.2453;1.3843,2.5436,-1.1612;4.5457,-1.7543,.1114;1.027,3.9303,1.2329;1.2403,3.931,-1.1738;1.0617,4.6244,.0234;-5.6812,1.0393,1.0421;-6.9191,.4553,-.0474;-3.4527,1.4507,.2667;-3.1078,.8595,-1.4927;-3.9742,-2.1472,1.1063;-3.9971,-.4315,1.8939;-5.3466,.1124,-1.6514;-5.369,1.9008,-1.0468;-6.2373,-1.1136,1.5546;-5.8165,-1.5232,-.2397;-1.1793,.9594,.1348;-.1862,-3.8837,-.3463;3.6281,.5656,.2537;1.1435,2.005,2.1929;1.5237,2.006,-2.0991;.8873,4.472,2.1684;1.2673,4.4732,-2.119; g16 Output=mol.log NProcShared=16 Mem=8Gb 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 sarafloxacin 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 1 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 20 20 21 22 22 23 23 24 24 26 26 27 27 17 28 19 25 25 9 10 13 11 12 29 30 14 20 22 11 31 32 12 33 34 35 36 37 38 15 17 15 16 39 18 19 18 40 21 21 41 25 23 24 26 42 27 43 28 44 28 45 1.3404 1.3395 1.2247 1.3498 1.2183 1.4669 1.4692 1.3995 1.4619 1.4622 1.01 1.01 1.4374 1.3934 1.4333 1.5285 1.09 1.09 1.5282 1.09 1.09 1.09 1.09 1.09 1.09 1.3981 1.3904 1.4074 1.4123 1.09 1.4019 1.4838 1.3916 1.09 1.4803 1.3381 1.09 1.464 1.3985 1.3986 1.3948 1.09 1.3949 1.09 1.3949 1.09 1.395 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 11 11 11 12 12 29 14 14 20 6 6 6 11 11 31 6 6 6 12 12 33 7 7 7 9 9 35 7 7 7 10 10 37 6 6 15 8 8 15 13 13 14 14 14 18 1 1 13 16 16 17 3 3 16 8 8 21 19 19 20 8 8 23 22 22 26 22 22 27 4 4 5 23 23 28 24 24 28 2 2 26 6 6 6 7 7 7 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 10 13 13 12 29 30 29 30 30 20 22 22 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 15 17 17 15 16 16 14 39 39 18 19 19 13 18 18 17 40 40 16 21 21 21 41 41 20 25 25 23 24 24 26 42 42 27 43 43 5 21 21 28 44 44 28 45 45 26 27 27 115.6989 119.7197 118.0588 110.1133 106.6388 106.6385 106.6443 106.6445 120.0 117.5231 124.1827 118.2542 110.5264 105.8196 105.8196 107.2744 107.2743 120.0 110.4963 105.8573 105.8574 107.2505 107.2507 119.9999 111.4456 105.5428 105.5431 107.1538 107.1536 120.0 111.3963 105.5609 105.5611 107.1573 107.157 120.0 119.729 119.9932 120.2778 122.494 120.1407 117.3346 121.2883 119.0188 119.6928 121.2897 120.1154 118.5853 120.6114 119.5583 119.8275 119.9465 120.3936 119.6599 121.5346 121.4122 117.0519 126.8201 118.9056 114.2743 118.2001 123.4477 118.3447 120.267 120.256 119.477 120.2641 119.998 119.7379 120.2675 119.9983 119.7343 125.7985 109.6401 124.5614 120.0026 119.9945 120.0029 119.9903 120.0022 120.0074 120.0029 119.9985 119.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 29 29 29 30 30 30 11 11 11 29 29 29 30 30 30 20 20 22 22 14 14 22 22 14 14 20 20 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 6 6 17 17 6 6 15 15 8 8 16 16 8 8 15 15 14 14 19 19 14 14 18 18 1 1 13 13 3 3 16 16 8 8 41 41 19 19 20 20 8 8 24 24 8 8 23 23 22 22 42 42 22 22 43 43 23 23 44 44 24 24 45 45 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 7 7 7 7 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 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 20 20 20 20 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 11 31 32 11 31 32 12 33 34 12 33 34 15 17 15 17 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 15 16 15 16 21 41 21 41 23 24 23 24 7 35 36 7 35 36 7 35 36 7 37 38 7 37 38 7 37 38 14 39 14 39 1 18 1 18 13 39 13 39 18 19 18 19 17 40 17 40 3 21 3 21 16 40 16 40 20 25 20 25 19 25 19 25 4 5 4 5 26 42 26 42 27 43 27 43 28 44 28 44 28 45 28 45 2 27 2 27 2 26 2 26 -49.159 66.6675 -164.9854 159.7018 -84.4716 43.8755 49.2135 165.0178 -66.5911 -159.1474 -43.3431 85.048 30.4642 -149.555 -120.0065 59.9743 -59.5211 56.4653 -175.5074 55.8072 171.7936 -60.1791 -174.8494 -58.8631 69.1642 59.5648 175.541 -56.4112 -55.76 60.2161 -171.736 174.8894 -69.1344 58.9135 174.0558 -3.8752 -8.2899 173.7791 3.3234 -176.6767 -174.4738 5.5262 89.9959 -89.977 -92.3657 87.6614 53.3281 -61.6671 168.3236 -61.5869 -176.5821 53.4085 168.2431 53.2479 -76.7615 -53.393 -168.386 61.6002 -168.3238 76.6832 -53.3307 61.5381 -53.4549 176.5312 -179.3481 0.6521 0.6712 -179.3287 1.2695 -179.3336 -178.7498 0.6471 -179.9908 0.0091 -2.0049 177.995 -179.862 1.2825 2.1024 -176.7531 -0.8646 179.1355 178.008 -1.9919 -178.3838 2.0202 2.73 -176.866 178.8545 -1.1456 -0.5488 179.4511 177.6868 -1.2949 -2.7166 178.3016 0.0463 179.081 -179.9537 -0.919 -31.0056 148.9792 150.014 -30.0012 -179.9633 0.0368 0.0099 -179.99 179.9676 -0.0322 -0.0055 179.9946 -0.0126 179.9877 179.9874 -0.0124 0.0038 -179.9961 -179.9963 0.0038 -179.9908 0.0108 0.0089 -179.9895 179.9952 -0.0064 -0.0049 179.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00256 0.00525 0.00717 0.00969 0.01062 0.01253 0.01292 0.01580 0.01713 0.01763 0.01835 0.01847 0.01908 0.02046 0.02074 0.02123 0.02133 0.02139 0.02145 0.02149 0.02156 0.02156 0.02164 0.02169 0.02188 0.02255 0.02584 0.02669 0.02970 0.03141 0.03592 0.04351 0.04581 0.04681 0.05024 0.05155 0.05228 0.05698 0.05891 0.06011 0.06836 0.07972 0.08006 0.08373 0.08504 0.08951 0.09078 0.09335 0.11735 0.12036 0.12477 0.14916 0.15630 0.15706 0.15961 0.15989 0.15999 0.16015 0.16173 0.16475 0.20704 0.21871 0.22123 0.22573 0.22863 0.23085 0.23534 0.23928 0.24129 0.24359 0.24885 0.24913 0.25003 0.25060 0.25342 0.26955 0.27011 0.28180 0.29435 0.29621 0.30520 0.32924 0.33314 0.33946 0.34625 0.34713 0.34762 0.34799 0.34804 0.34811 0.34813 0.34814 0.34815 0.34819 0.34832 0.34859 0.34874 0.34907 0.35030 0.35686 0.36072 0.39439 0.39483 0.40704 0.40905 0.42113 0.42240 0.42499 0.42922 0.43815 0.44318 0.45243 0.45634 0.46001 0.46005 0.46226 0.46328 0.46474 0.46830 0.47094 0.48591 0.51619 0.55787 0.56929 0.57243 0.61399 0.92131 0.95250 -9.00679919e-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 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 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 2.56953 2.55157 2.34919 2.37199 2.39031 2.76033 2.77939 2.66545 2.85367 2.85464 1.93828 1.93543 2.63920 2.58621 2.72420 2.87999 2.08487 2.06328 2.87511 2.05619 2.08270 2.06078 2.05996 2.05985 2.06136 2.63464 2.67741 2.66335 2.66384 2.04260 2.65894 2.81264 2.58969 2.04790 2.75991 2.58655 2.04727 2.92162 2.64058 2.64288 2.63553 2.04984 2.63375 2.04980 2.62681 2.04844 2.62863 2.04848 1.94894 2.05107 2.03861 1.95402 1.91283 1.91698 1.91274 1.91692 1.84733 2.08641 2.12573 2.07104 1.92055 1.96291 1.91268 1.91711 1.86895 1.87884 1.92713 1.91781 1.93748 1.87770 1.92070 1.88151 1.92056 1.85843 1.87721 1.94140 1.94624 1.91688 1.91466 1.87759 1.85965 1.94878 1.94279 1.91709 2.15024 2.08899 2.04278 2.11546 2.06216 2.10533 2.11450 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2.02037 2.06138 2.06958 2.19619 2.01741 2.08819 2.09198 2.10272 2.09426 2.08983 2.09909 2.09366 2.09110 2.09841 2.21621 2.05550 2.01128 2.06911 2.12014 2.09393 2.06960 2.12014 2.09340 2.07367 2.07253 2.13698 -1.05276 1.09062 -3.10346 2.80539 -1.33441 0.75470 1.05499 3.12348 -1.08006 -2.79763 -0.72913 1.35051 0.22460 -2.86336 -2.16393 1.03129 -0.94931 1.15661 -3.07257 1.17691 -3.00035 -0.94634 -3.08376 -0.97784 1.07617 0.94462 3.06771 -1.16040 -1.18165 0.94144 2.99651 3.07911 -1.08099 0.97409 3.08399 -0.03392 -0.05761 3.10766 0.01485 -3.13941 -3.12674 0.00219 1.83697 -1.33079 -1.30463 1.81079 0.98499 -1.07022 3.06660 -1.18510 3.04287 0.89651 3.06264 1.00742 -1.13894 -0.97861 -3.05844 1.07525 -3.07143 1.13192 -1.01757 1.16627 -0.91357 -3.06306 -3.08400 0.07493 0.00528 -3.11898 -0.01765 3.11721 -3.10886 0.02600 3.13239 -0.02639 -0.03347 3.09094 -3.13466 0.01079 0.03047 -3.10727 0.00005 3.11695 3.13795 -0.02834 -3.10488 0.02974 0.04060 -3.10796 3.10588 -0.01052 -0.02894 3.13784 3.08623 -0.05679 -0.04781 3.09235 0.02878 -3.11152 -3.09988 0.04300 -0.18973 2.97149 2.95047 -0.17149 3.11133 -0.02907 -0.00393 3.13886 -3.11964 0.01730 -0.00444 3.13250 0.00837 -3.13748 -3.13442 0.00291 0.00803 3.13917 -3.12889 0.00225 3.13791 -0.00472 0.00050 3.14106 3.13706 -0.00349 0.00576 -3.13480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000172 0.000024 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -7.466783e-12 Optimization completed on the basis of negligible forces. -- 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 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 20 20 21 22 22 23 23 24 24 26 26 27 27 17 28 19 25 25 9 10 13 11 12 29 30 14 20 22 11 31 32 12 33 34 35 36 37 38 15 17 15 16 39 18 19 18 40 21 21 41 25 23 24 26 42 27 43 28 44 28 45 1.3597 1.3502 1.2431 1.2552 1.2649 1.4607 1.4708 1.4105 1.5101 1.5106 1.0257 1.0242 1.3966 1.3686 1.4416 1.524 1.1033 1.0918 1.5214 1.0881 1.1021 1.0905 1.0901 1.09 1.0908 1.3942 1.4168 1.4094 1.4096 1.0809 1.407 1.4884 1.3704 1.0837 1.4605 1.3687 1.0834 1.5461 1.3973 1.3985 1.3947 1.0847 1.3937 1.0847 1.39 1.084 1.391 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 11 11 11 12 12 29 14 14 20 6 6 6 11 11 31 6 6 6 12 12 33 7 7 7 9 9 35 7 7 7 10 10 37 6 6 15 8 8 15 13 13 14 14 14 18 1 1 13 16 16 17 3 3 16 8 8 21 19 19 20 8 8 23 22 22 26 22 22 27 4 4 5 23 23 28 24 24 28 2 2 26 6 6 6 7 7 7 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 10 13 13 12 29 30 29 30 30 20 22 22 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 15 17 17 15 16 16 14 39 39 18 19 19 13 18 18 17 40 40 16 21 21 21 41 41 20 25 25 23 24 24 26 42 42 27 43 43 5 21 21 28 44 44 28 45 45 26 27 27 111.6662 117.5176 116.8036 111.9572 109.597 109.8351 109.592 109.8312 105.8442 119.5427 121.7955 118.6618 110.0394 112.4665 109.5883 109.8421 107.0827 107.6499 110.4165 109.8825 111.0096 107.5842 110.0477 107.8028 110.0398 106.4803 107.5564 111.234 111.5111 109.8289 109.7022 107.5778 106.55 111.6571 111.3138 109.8413 123.1996 119.6904 117.0427 121.2067 118.1529 120.6263 121.1519 119.8747 118.9662 117.9918 123.0297 118.9782 118.4028 119.1 122.4961 120.6477 118.6739 120.6631 119.2335 126.2679 114.4972 126.1291 115.7589 118.1082 118.5784 125.8326 115.5889 119.6443 119.8617 120.4768 119.9923 119.7386 120.2691 119.958 119.8112 120.2303 126.9794 117.7716 115.2379 118.5512 121.475 119.9733 118.5793 121.4753 119.9428 118.8128 118.7472 122.4399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 29 29 29 30 30 30 11 11 11 29 29 29 30 30 30 20 20 22 22 14 14 22 22 14 14 20 20 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 6 6 17 17 6 6 15 15 8 8 16 16 8 8 15 15 14 14 19 19 14 14 18 18 1 1 13 13 3 3 16 16 8 8 41 41 19 19 20 20 8 8 24 24 8 8 23 23 22 22 42 42 22 22 43 43 23 23 44 44 24 24 45 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 7 7 7 7 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 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 20 20 20 20 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 11 31 32 11 31 32 12 33 34 12 33 34 15 17 15 17 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 15 16 15 16 21 41 21 41 23 24 23 24 7 35 36 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176.828 -3.254 -2.7398 177.1782 1.6492 -178.2771 -177.6102 2.4635 -10.8701 170.2545 169.0501 -9.8254 178.266 -1.6657 -0.225 179.8433 -178.742 0.9914 -0.2542 179.4791 0.4795 -179.7644 -179.5892 0.1669 0.46 179.8613 -179.2722 0.1291 179.7888 -0.2706 0.0289 179.9694 179.7405 -0.2001 0.3298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 368.2291063999997 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0.119282 0.128499 0.128827 0.129077 0.127711 0.128112 -0.00000 -14.47931 -14.40256 -14.37285 -10.28521 -10.27609 -10.26684 -10.26568 -10.25125 -10.25062 -10.24951 -10.24632 -10.24462 -10.24412 -10.24249 -10.23061 -10.21403 -10.21390 -10.20905 -10.20879 -10.20454 -10.20003 -10.19888 -10.17126 -1.22665 -1.22466 -1.03449 -1.00269 -0.99178 -0.98121 -0.96517 -0.89409 -0.87731 -0.86048 -0.81411 -0.79743 -0.77952 -0.77151 -0.76815 -0.73573 -0.72960 -0.69364 -0.65872 -0.64833 -0.64000 -0.63696 -0.62749 -0.59630 -0.59289 -0.57073 -0.56222 -0.55163 -0.54372 -0.52976 -0.51344 -0.50950 -0.50840 -0.49699 -0.48903 -0.48474 -0.47106 -0.46894 -0.46719 -0.46055 -0.45240 -0.45044 -0.44388 -0.43274 -0.43149 -0.42496 -0.41796 -0.41626 -0.40788 -0.40566 -0.40301 -0.39704 -0.39003 -0.38258 -0.37483 -0.37237 -0.36966 -0.36139 -0.35770 -0.35427 -0.35152 -0.34119 -0.29085 -0.27480 -0.26056 -0.25935 -0.23636 -0.22539 -0.21160 -0.20732 -0.20271 -0.18987 -0.04197 -0.02768 -0.01781 -0.01245 0.01484 0.02924 0.06656 0.07512 0.08166 0.08676 0.09184 0.10806 0.11196 0.11923 0.12941 0.13333 0.13446 0.13782 0.13893 0.14462 0.14593 0.15015 0.15807 0.16179 0.16851 0.17489 0.17595 0.18299 0.18830 0.20055 0.20438 0.20738 0.21388 0.22135 0.22416 0.23713 0.24588 0.26979 0.27814 0.28925 0.29332 0.31083 0.31853 0.32725 0.33123 0.34198 0.35928 0.37153 0.38321 0.40388 0.43565 0.44622 0.46115 0.46764 0.47168 0.48324 0.48353 0.49183 0.49584 0.50037 0.50802 0.50958 0.51865 0.52124 0.52604 0.52718 0.53224 0.53833 0.54509 0.55337 0.55671 0.56583 0.56683 0.57483 0.58168 0.58552 0.59033 0.59591 0.59649 0.60552 0.61273 0.61728 0.62753 0.63121 0.63383 0.63953 0.65454 0.65834 0.66336 0.67399 0.68662 0.69794 0.69917 0.70840 0.71097 0.72618 0.73784 0.74728 0.75175 0.75731 0.76960 0.77195 0.77901 0.78638 0.78847 0.79174 0.79437 0.80548 0.80924 0.81134 0.82238 0.82511 0.83232 0.83923 0.84033 0.84402 0.84623 0.85636 0.86165 0.86564 0.86995 0.88203 0.89225 0.89818 0.90411 0.91119 0.91967 0.92309 0.93291 0.94416 0.94756 0.96302 0.96962 0.97531 0.99913 1.00719 1.01599 1.01964 1.03645 1.03848 1.05388 1.05494 1.07620 1.10244 1.10867 1.11324 1.12649 1.13860 1.14821 1.15948 1.16354 1.16849 1.17788 1.18653 1.19567 1.20430 1.20759 1.21442 1.21663 1.22663 1.23444 1.24172 1.25507 1.26817 1.27301 1.28698 1.29733 1.32966 1.34669 1.35014 1.35740 1.36493 1.37423 1.38034 1.38415 1.38834 1.39202 1.39919 1.40581 1.41325 1.42645 1.43191 1.43584 1.44003 1.46579 1.47537 1.48222 1.48911 1.50338 1.51018 1.53855 1.55757 1.57237 1.60118 1.61262 1.63883 1.65263 1.66845 1.68235 1.70521 1.71309 1.71589 1.72299 1.72621 1.73369 1.74497 1.75209 1.75321 1.75518 1.76627 1.77586 1.77933 1.79211 1.80215 1.81402 1.81562 1.81618 1.82378 1.83365 1.84071 1.84743 1.85014 1.85305 1.85967 1.87363 1.87748 1.88990 1.89725 1.89915 1.90400 1.90914 1.91042 1.91190 1.92040 1.92369 1.93073 1.93950 1.94071 1.94908 1.95250 1.96431 1.96870 1.97622 1.98253 1.99088 2.00300 2.02037 2.03533 2.04083 2.04578 2.05238 2.07818 2.08001 2.08882 2.09880 2.11216 2.12080 2.12618 2.13962 2.14115 2.15098 2.16545 2.17191 2.17729 2.18242 2.19267 2.21386 2.22805 2.23643 2.24091 2.25151 2.25598 2.27348 2.28333 2.28941 2.30106 2.30714 2.30887 2.31684 2.32013 2.32536 2.33992 2.34995 2.35779 2.36517 2.38152 2.39120 2.39907 2.40298 2.40957 2.42641 2.43061 2.44190 2.44525 2.45173 2.46343 2.46850 2.48726 2.49380 2.49755 2.50543 2.51501 2.52408 2.52627 2.54283 2.55229 2.56854 2.57568 2.58195 2.59192 2.60170 2.60267 2.62408 2.62926 2.64503 2.64736 2.66917 2.68052 2.69717 2.70562 2.70935 2.71632 2.72510 2.74072 2.74897 2.76027 2.77203 2.77261 2.78745 2.80407 2.80511 2.81094 2.81459 2.83033 2.83401 2.85300 2.85500 2.86658 2.89283 2.91606 2.92943 2.94114 2.95296 2.96821 2.99226 3.00112 3.02101 3.03382 3.03907 3.06855 3.07719 3.10191 3.12193 3.13379 3.16359 3.18076 3.20348 3.21245 3.23378 3.24561 3.26082 3.28124 3.29724 3.30890 3.32899 3.35059 3.37298 3.40714 3.44105 3.45304 3.45602 3.47983 3.50779 3.53483 3.60728 3.69771 3.82493 3.91270 4.00409 4.06979 4.08735 4.12666 4.12997 4.14348 4.15363 4.16246 4.22180 4.24536 4.34304 4.36668 4.39107 4.41775 4.42840 4.45246 4.47926 4.49303 4.50944 4.60694 4.62916 4.68140 4.73156 4.76702 4.89947 5.31102 5.67942 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 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 C H H H H H H H H H H H H H H H H H -0.305006 -0.300301 -0.591363 -0.648443 -0.667809 -0.527805 -0.477959 -0.616533 -0.055851 -0.071531 -0.099325 -0.095530 0.249194 0.298335 -0.164489 0.004630 0.333108 -0.196626 0.348600 0.098285 -0.091912 0.156237 -0.072163 -0.071732 0.477290 -0.156077 -0.154548 0.360916 0.371369 0.381989 0.140928 0.167689 0.168554 0.138968 0.190843 0.188709 0.188404 0.189792 0.128992 0.117901 0.137212 0.131618 0.131906 0.131763 0.131771 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -53.1253 18.8206 0.3084 56.3614 -121.6470 -201.5899 -144.9464 44.4578 -9.0853 -0.0775 34.4141 -45.5288 11.1147 44.4578 -9.0853 -0.0775 -1725.9578 137.8348 -8.4846 -197.4672 339.4529 4.4210 -11.6065 27.3234 -5.5299 33.0969 -6725.7167 -6585.8693 -465.7112 947.9847 -395.7864 618.8726 53.0854 -69.2287 36.3129 -3088.1693 -1498.1007 -926.7416 61.0143 -57.8988 50.4542 0 -1361.9936477 4.832E-9 1.964E-6 25.5860209,-33.8495362,8.2635153,33.053319,-6.7546933,-0.0575958 C01 [X(C20H17F2N3O3)] -20.901113 7.4046056 0.1213348 -0.000000173 0.000000258 -0.000002489 0.000000686 -0.000000261 0.000003042 -0.000000345 -0.000000331 0.000002051 -0.000000669 -0.000000779 0.000004845 -0.000000100 -0.000000773 0.000005700 0.000000104 0.000000335 -0.000002450 -0.000000062 0.000000569 -0.000004655 0.000000044 -0.000000349 0.000002283 0.000000491 0.000000438 -0.000002319 -0.000001011 0.000000137 -0.000003386 0.000000953 0.000000697 -0.000003625 -0.000000587 0.000000437 -0.000004741 -0.000000098 0.000000147 -0.000001262 -0.000000086 -0.000000166 0.000001112 -0.000000012 0.000000024 -0.000000048 -0.000000167 -0.000000185 0.000001002 -0.000000114 0.000000123 -0.000001291 -0.000000221 -0.000000009 -0.000000222 -0.000000262 -0.000000387 0.000002199 -0.000000059 -0.000000434 0.000003436 -0.000000238 -0.000000475 0.000003409 0.000000160 -0.000000233 0.000002490 -0.000000826 -0.000000569 0.000002873 0.000001349 0.000000078 0.000002286 -0.000000443 -0.000000686 0.000004778 -0.000000660 -0.000000515 0.000002987 0.000001522 0.000000082 0.000002539 0.000000517 -0.000000188 0.000002875 -0.000000796 0.000000362 -0.000004489 0.000000268 0.000000765 -0.000005556 -0.000000275 0.000000179 -0.000002002 0.000001251 0.000000531 -0.000001619 -0.000001275 0.000000097 -0.000003453 -0.000001819 -0.000000080 -0.000003109 0.000001751 0.000000951 -0.000003930 0.000001219 0.000000771 -0.000003594 -0.000001335 0.000000328 -0.000005439 0.000000212 0.000000687 -0.000005039 0.000000060 -0.000000001 0.000000046 -0.000000306 -0.000000043 -0.000000277 -0.000000058 -0.000000554 0.000004315 -0.000001753 -0.000000838 0.000002928 0.000002155 0.000000307 0.000002102 -0.000001445 -0.000000791 0.000003286 0.000002453 0.000000344 0.000002412 368.2291063999997 AuxInfo=1/0/N:9;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;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6849,-3.2524,-.2304;.8297,5.8506,.013;2.2655,-3.7041,-.1031;5.0264,-2.9202,.3942;5.4023,-.7198,.0736;-3.3232,-.5671,-.1167;-5.9838,.4642,.1334;1.5006,.3423,.0325;-3.585,.842,-.3986;-4.2206,-1.0881,.9257;-5.018,1.0196,-.8859;-5.6717,-.9718,.4834;-1.976,-.9813,-.0614;.4271,-.5497,-.0167;-.9053,-.0904,-.0012;.7104,-1.9301,-.0532;-1.6627,-2.3613,-.1316;-.3734,-2.8254,-.1114;2.0953,-2.475,-.0282;2.7792,-.1429,.0841;3.1426,-1.4625,.077;1.3024,1.7702,.0306;1.4742,2.4933,1.2139;.9709,2.4256,-1.1595;4.66,-1.7379,.1858;1.3197,3.8794,1.2125;.8046,3.8093,-1.169;.9848,4.5094,.0195;-5.9562,1.039,.9825;-6.9421,.535,-.2211;-3.4046,1.4879,.4775;-2.9285,1.1827,-1.2018;-4.0134,-2.1421,1.0994;-4.0719,-.5541,1.8782;-5.1922,.4676,-1.8101;-5.2631,2.0718,-1.0319;-6.3586,-1.2748,1.2737;-5.8603,-1.559,-.4163;-1.0921,.9715,.0747;-.1678,-3.8882,-.1633;3.5644,.6025,.1227;1.7287,1.9725,2.1307;.8484,1.8546,-2.0736;1.451,4.4645,2.1155;.5499,4.3426,-2.0777; Gaussian 16 GINC-DIZZY GMALLOCI sarafloxacin 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 0 368.2291063999997 AuxInfo=1/0/N:9;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;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6849,-3.2524,-.2304;.8297,5.8506,.013;2.2655,-3.7041,-.1031;5.0264,-2.9202,.3942;5.4023,-.7198,.0736;-3.3232,-.5671,-.1167;-5.9838,.4642,.1334;1.5006,.3423,.0325;-3.585,.842,-.3986;-4.2206,-1.0881,.9257;-5.018,1.0196,-.8859;-5.6717,-.9718,.4834;-1.976,-.9813,-.0614;.4271,-.5497,-.0167;-.9053,-.0904,-.0012;.7104,-1.9301,-.0532;-1.6627,-2.3613,-.1316;-.3734,-2.8254,-.1114;2.0953,-2.475,-.0282;2.7792,-.1429,.0841;3.1426,-1.4625,.077;1.3024,1.7702,.0306;1.4742,2.4933,1.2139;.9709,2.4256,-1.1595;4.66,-1.7379,.1858;1.3197,3.8794,1.2125;.8046,3.8093,-1.169;.9848,4.5094,.0195;-5.9562,1.039,.9825;-6.9421,.535,-.2211;-3.4046,1.4879,.4775;-2.9285,1.1827,-1.2018;-4.0134,-2.1421,1.0994;-4.0719,-.5541,1.8782;-5.1922,.4676,-1.8101;-5.2631,2.0718,-1.0319;-6.3586,-1.2748,1.2737;-5.8603,-1.559,-.4163;-1.0921,.9715,.0747;-.1678,-3.8882,-.1633;3.5644,.6025,.1227;1.7287,1.9725,2.1307;.8484,1.8546,-2.0736;1.451,4.4645,2.1155;.5499,4.3426,-2.0777; sarafloxacin 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 1 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 20 20 21 22 22 23 23 24 24 26 26 27 27 17 28 19 25 25 9 10 13 11 12 29 30 14 20 22 11 31 32 12 33 34 35 36 37 38 15 17 15 16 39 18 19 18 40 21 21 41 25 23 24 26 42 27 43 28 44 28 45 1.3597 1.3502 1.2431 1.2552 1.2649 1.4607 1.4708 1.4105 1.5101 1.5106 1.0257 1.0242 1.3966 1.3686 1.4416 1.524 1.1033 1.0918 1.5214 1.0881 1.1021 1.0905 1.0901 1.09 1.0908 1.3942 1.4168 1.4094 1.4096 1.0809 1.407 1.4884 1.3704 1.0837 1.4605 1.3687 1.0834 1.5461 1.3973 1.3985 1.3947 1.0847 1.3937 1.0847 1.39 1.084 1.391 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 10 11 11 11 12 12 29 14 14 20 6 6 6 11 11 31 6 6 6 12 12 33 7 7 7 9 9 35 7 7 7 10 10 37 6 6 15 8 8 15 13 13 14 14 14 18 1 1 13 16 16 17 3 3 16 8 8 21 19 19 20 8 8 23 22 22 26 22 22 27 4 4 5 23 23 28 24 24 28 2 2 26 6 6 6 7 7 7 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 10 13 13 12 29 30 29 30 30 20 22 22 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 15 17 17 15 16 16 14 39 39 18 19 19 13 18 18 17 40 40 16 21 21 21 41 41 20 25 25 23 24 24 26 42 42 27 43 43 5 21 21 28 44 44 28 45 45 26 27 27 111.6662 117.5176 116.8036 111.9572 109.597 109.8351 109.592 109.8312 105.8442 119.5427 121.7955 118.6618 110.0394 112.4665 109.5883 109.8421 107.0827 107.6499 110.4165 109.8825 111.0096 107.5842 110.0477 107.8028 110.0398 106.4803 107.5564 111.234 111.5111 109.8289 109.7022 107.5778 106.55 111.6571 111.3138 109.8413 123.1996 119.6904 117.0427 121.2067 118.1529 120.6263 121.1519 119.8747 118.9662 117.9918 123.0297 118.9782 118.4028 119.1 122.4961 120.6477 118.6739 120.6631 119.2335 126.2679 114.4972 126.1291 115.7589 118.1082 118.5784 125.8326 115.5889 119.6443 119.8617 120.4768 119.9923 119.7386 120.2691 119.958 119.8112 120.2303 126.9794 117.7716 115.2379 118.5512 121.475 119.9733 118.5793 121.4753 119.9428 118.8128 118.7472 122.4399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 29 29 29 30 30 30 11 11 11 29 29 29 30 30 30 20 20 22 22 14 14 22 22 14 14 20 20 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 6 6 17 17 6 6 15 15 8 8 16 16 8 8 15 15 14 14 19 19 14 14 18 18 1 1 13 13 3 3 16 16 8 8 41 41 19 19 20 20 8 8 24 24 8 8 23 23 22 22 42 42 22 22 43 43 23 23 44 44 24 24 45 45 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 7 7 7 7 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 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 20 20 20 20 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 11 31 32 11 31 32 12 33 34 12 33 34 15 17 15 17 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 15 16 15 16 21 41 21 41 23 24 23 24 7 35 36 7 35 36 7 35 36 7 37 38 7 37 38 7 37 38 14 39 14 39 1 18 1 18 13 39 13 39 18 19 18 19 17 40 17 40 3 21 3 21 16 40 16 40 20 25 20 25 19 25 19 25 4 5 4 5 26 42 26 42 27 43 27 43 28 44 28 44 28 45 28 45 2 27 2 27 2 26 2 26 -60.319 62.488 -177.815 160.7371 -76.4558 43.2411 60.4464 178.9625 -61.8829 -160.2924 -41.7763 77.3783 12.8687 -164.0583 -123.9843 59.0887 -54.3915 66.2688 -176.0451 67.4323 -171.9075 -54.2214 -176.6863 -56.026 61.66 54.1229 175.767 -66.4861 -67.7037 53.9404 171.6873 176.4199 -61.9359 55.811 176.6999 -1.9435 -3.3006 178.056 0.8507 -179.8746 -179.1487 0.126 105.2485 -76.2511 -74.752 103.7484 56.4359 -61.3192 175.7033 -67.9014 174.3435 51.366 175.4763 57.7212 -65.2563 -56.0701 -175.2358 61.6073 -175.9801 64.8542 -58.3027 66.8222 -52.3435 -175.5004 -176.7005 4.293 0.3024 -178.7042 -1.0115 178.603 -178.1246 1.4898 179.4726 -1.512 -1.9173 177.098 -179.6029 0.618 1.7454 -178.0336 0.003 178.588 179.7913 -1.6237 -177.8964 1.7042 2.3266 -178.0728 177.9538 -0.6029 -1.658 179.7853 176.828 -3.254 -2.7398 177.1782 1.6492 -178.2771 -177.6102 2.4635 -10.8701 170.2545 169.0501 -9.8254 178.266 -1.6657 -0.225 179.8433 -178.742 0.9914 -0.2542 179.4791 0.4795 -179.7644 -179.5892 0.1669 0.46 179.8613 -179.2722 0.1291 179.7888 -0.2706 0.0289 179.9694 179.7405 -0.2001 0.3298 -179.6108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00161 0.00400 0.00422 0.00536 0.00607 0.00813 0.00970 0.01056 0.01238 0.01413 0.01645 0.01690 0.01748 0.01765 0.01782 0.01823 0.01935 0.01967 0.02084 0.02151 0.02180 0.02187 0.02399 0.02429 0.02452 0.02636 0.02710 0.02735 0.02971 0.03160 0.03346 0.03663 0.03951 0.03987 0.04190 0.04461 0.04497 0.04718 0.04990 0.05829 0.06000 0.06218 0.07026 0.07231 0.07627 0.07861 0.08448 0.08945 0.09355 0.10023 0.10430 0.10585 0.10835 0.11310 0.11382 0.12035 0.12105 0.12277 0.12301 0.16047 0.16943 0.17101 0.18087 0.18190 0.18530 0.18660 0.19016 0.19172 0.19253 0.19844 0.20233 0.20391 0.20818 0.20972 0.21268 0.22075 0.22626 0.23299 0.23820 0.24455 0.25930 0.26184 0.26987 0.27899 0.28599 0.30120 0.30435 0.30775 0.31609 0.32658 0.33339 0.33506 0.34751 0.34871 0.34898 0.34958 0.35297 0.35368 0.35469 0.36198 0.36352 0.36562 0.36614 0.36694 0.36834 0.37036 0.37983 0.38292 0.39367 0.40225 0.40587 0.41876 0.42557 0.42729 0.42916 0.43229 0.43820 0.45183 0.47091 0.47311 0.47905 0.49006 0.49308 0.51430 0.52211 0.52451 0.57239 0.73535 0.75466 Angle between quadratic step and forces= 79.25 degrees. 1 2 0.00001302 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 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 2.56953 2.55157 2.34919 2.37199 2.39031 2.76033 2.77939 2.66545 2.85367 2.85464 1.93828 1.93543 2.63920 2.58621 2.72420 2.87999 2.08487 2.06328 2.87511 2.05619 2.08270 2.06078 2.05996 2.05985 2.06136 2.63464 2.67741 2.66335 2.66384 2.04260 2.65894 2.81264 2.58969 2.04790 2.75991 2.58655 2.04727 2.92162 2.64058 2.64288 2.63553 2.04984 2.63375 2.04980 2.62681 2.04844 2.62863 2.04848 1.94894 2.05107 2.03861 1.95402 1.91283 1.91698 1.91274 1.91692 1.84733 2.08641 2.12573 2.07104 1.92055 1.96291 1.91268 1.91711 1.86895 1.87884 1.92713 1.91781 1.93748 1.87770 1.92070 1.88151 1.92056 1.85843 1.87721 1.94140 1.94624 1.91688 1.91466 1.87759 1.85965 1.94878 1.94279 1.91709 2.15024 2.08899 2.04278 2.11546 2.06216 2.10533 2.11450 2.09221 2.07635 2.05935 2.14727 2.07656 2.06652 2.07869 2.13796 2.10570 2.07125 2.10597 2.08102 2.20379 1.99835 2.20137 2.02037 2.06138 2.06958 2.19619 2.01741 2.08819 2.09198 2.10272 2.09426 2.08983 2.09909 2.09366 2.09110 2.09841 2.21621 2.05550 2.01128 2.06911 2.12014 2.09393 2.06960 2.12014 2.09340 2.07367 2.07253 2.13698 -1.05276 1.09062 -3.10346 2.80539 -1.33441 0.75470 1.05499 3.12348 -1.08006 -2.79763 -0.72913 1.35051 0.22460 -2.86336 -2.16393 1.03129 -0.94931 1.15661 -3.07257 1.17691 -3.00035 -0.94634 -3.08376 -0.97784 1.07617 0.94462 3.06771 -1.16040 -1.18165 0.94144 2.99651 3.07911 -1.08099 0.97409 3.08400 -0.03392 -0.05761 3.10766 0.01485 -3.13940 -3.12674 0.00220 1.83693 -1.33083 -1.30467 1.81075 0.98499 -1.07022 3.06660 -1.18510 3.04287 0.89651 3.06264 1.00743 -1.13894 -0.97861 -3.05844 1.07525 -3.07143 1.13192 -1.01757 1.16627 -0.91357 -3.06306 -3.08401 0.07493 0.00528 -3.11898 -0.01765 3.11721 -3.10886 0.02600 3.13239 -0.02639 -0.03346 3.09094 -3.13466 0.01079 0.03046 -3.10727 0.00005 3.11695 3.13795 -0.02834 -3.10488 0.02974 0.04061 -3.10796 3.10588 -0.01052 -0.02894 3.13784 3.08623 -0.05679 -0.04782 3.09234 0.02878 -3.11152 -3.09988 0.04300 -0.18972 2.97150 2.95048 -0.17149 3.11133 -0.02907 -0.00393 3.13886 -3.11964 0.01730 -0.00444 3.13250 0.00837 -3.13748 -3.13442 0.00291 0.00803 3.13917 -3.12889 0.00225 3.13791 -0.00472 0.00050 3.14106 3.13706 -0.00349 0.00576 -3.13480 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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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6.792650 5.544080 5.547962 6.792812 7.831681 7.837757 7.291505 5.207510 6.491960 3.409992 2.167672 3.887577 7.245017 1.083985 3.411013 2.147749 8.239236 9.557486 5.926256 6.399611 8.633605 7.466259 8.690130 7.791696 9.728209 9.805475 4.778413 8.807960 4.832406 2.507442 4.972238 0.000000 8.459369 2.593028 8.461191 8.882424 7.334999 6.553764 7.913333 4.621641 5.671912 7.827568 6.592721 8.573811 6.228164 5.310152 5.106969 6.593269 7.322884 7.489994 7.284763 5.455553 6.712974 3.410115 3.886999 2.166845 7.680407 3.410660 1.084010 2.148314 7.912518 8.606673 5.506055 4.780321 8.542177 7.809469 6.932454 6.327786 9.513893 8.870122 4.323567 8.480924 5.283679 4.971715 2.505876 4.290730 0.000000 0.1929877 0.1267636 0.0795812 1 -1361.99364767 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. 135 vectors produced by pass 0 Test12= 4.05D-14 1.00D-09 XBig12= 3.87D+02 9.55D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.05D-14 1.00D-09 XBig12= 8.76D+01 1.02D+00. 135 vectors produced by pass 2 Test12= 4.05D-14 1.00D-09 XBig12= 6.79D-01 5.56D-02. 135 vectors produced by pass 3 Test12= 4.05D-14 1.00D-09 XBig12= 4.43D-03 6.14D-03. 135 vectors produced by pass 4 Test12= 4.05D-14 1.00D-09 XBig12= 1.12D-05 2.93D-04. 109 vectors produced by pass 5 Test12= 4.05D-14 1.00D-09 XBig12= 1.33D-08 7.84D-06. 31 vectors produced by pass 6 Test12= 4.05D-14 1.00D-09 XBig12= 1.24D-11 2.74D-07. 3 vectors produced by pass 7 Test12= 4.05D-14 1.00D-09 XBig12= 1.41D-14 8.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 818 with 138 vectors. Isotropic polarizability for W= 0.000000 323.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT18387S 2018-04-16T13:39:52.000 -14.47931 -14.40256 -14.37285 -10.28521 -10.27609 -10.26684 -10.26568 -10.25125 -10.25062 -10.24951 -10.24632 -10.24462 -10.24412 -10.24249 -10.23060 -10.21403 -10.21390 -10.20905 -10.20879 -10.20454 -10.20003 -10.19888 -10.17126 -1.22665 -1.22466 -1.03449 -1.00269 -0.99178 -0.98121 -0.96517 -0.89409 -0.87731 -0.86048 -0.81411 -0.79743 -0.77952 -0.77151 -0.76815 -0.73573 -0.72960 -0.69364 -0.65872 -0.64833 -0.64000 -0.63696 -0.62749 -0.59630 -0.59289 -0.57073 -0.56222 -0.55163 -0.54372 -0.52976 -0.51344 -0.50950 -0.50840 -0.49699 -0.48903 -0.48474 -0.47106 -0.46894 -0.46719 -0.46055 -0.45240 -0.45044 -0.44388 -0.43274 -0.43149 -0.42496 -0.41796 -0.41626 -0.40788 -0.40566 -0.40301 -0.39704 -0.39003 -0.38258 -0.37483 -0.37237 -0.36966 -0.36139 -0.35770 -0.35427 -0.35152 -0.34119 -0.29085 -0.27480 -0.26056 -0.25935 -0.23636 -0.22539 -0.21160 -0.20732 -0.20271 -0.18987 -0.04197 -0.02768 -0.01781 -0.01245 0.01484 0.02924 0.06656 0.07512 0.08166 0.08676 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1.00719 1.01599 1.01964 1.03645 1.03848 1.05388 1.05494 1.07620 1.10244 1.10867 1.11324 1.12649 1.13860 1.14821 1.15948 1.16354 1.16849 1.17788 1.18653 1.19567 1.20430 1.20759 1.21442 1.21663 1.22663 1.23444 1.24172 1.25507 1.26817 1.27301 1.28698 1.29733 1.32966 1.34669 1.35014 1.35740 1.36493 1.37423 1.38034 1.38415 1.38834 1.39202 1.39919 1.40581 1.41325 1.42645 1.43191 1.43584 1.44003 1.46579 1.47537 1.48222 1.48911 1.50338 1.51018 1.53855 1.55757 1.57237 1.60118 1.61262 1.63883 1.65263 1.66845 1.68235 1.70521 1.71309 1.71589 1.72299 1.72621 1.73369 1.74497 1.75209 1.75321 1.75518 1.76627 1.77586 1.77933 1.79211 1.80215 1.81402 1.81562 1.81618 1.82378 1.83365 1.84071 1.84743 1.85014 1.85305 1.85967 1.87363 1.87748 1.88990 1.89725 1.89915 1.90400 1.90914 1.91042 1.91190 1.92040 1.92369 1.93073 1.93950 1.94071 1.94908 1.95250 1.96431 1.96870 1.97622 1.98253 1.99088 2.00300 2.02037 2.03533 2.04083 2.04578 2.05238 2.07818 2.08001 2.08882 2.09880 2.11216 2.12080 2.12618 2.13962 2.14115 2.15098 2.16545 2.17191 2.17729 2.18242 2.19267 2.21386 2.22805 2.23643 2.24091 2.25151 2.25598 2.27348 2.28333 2.28941 2.30106 2.30714 2.30887 2.31684 2.32013 2.32536 2.33992 2.34995 2.35779 2.36517 2.38152 2.39120 2.39907 2.40298 2.40957 2.42641 2.43061 2.44190 2.44525 2.45173 2.46343 2.46850 2.48726 2.49380 2.49755 2.50543 2.51501 2.52408 2.52627 2.54283 2.55229 2.56854 2.57568 2.58195 2.59192 2.60170 2.60267 2.62408 2.62926 2.64503 2.64736 2.66917 2.68052 2.69717 2.70562 2.70935 2.71632 2.72510 2.74072 2.74897 2.76027 2.77203 2.77261 2.78745 2.80407 2.80511 2.81094 2.81459 2.83033 2.83401 2.85300 2.85500 2.86658 2.89283 2.91606 2.92943 2.94114 2.95296 2.96821 2.99226 3.00112 3.02101 3.03382 3.03907 3.06855 3.07719 3.10191 3.12193 3.13379 3.16359 3.18076 3.20348 3.21245 3.23378 3.24561 3.26082 3.28124 3.29724 3.30890 3.32899 3.35059 3.37298 3.40714 3.44105 3.45304 3.45602 3.47983 3.50779 3.53483 3.60728 3.69771 3.82493 3.91270 4.00409 4.06979 4.08735 4.12666 4.12997 4.14348 4.15363 4.16246 4.22180 4.24536 4.34304 4.36668 4.39107 4.41775 4.42840 4.45246 4.47926 4.49303 4.50944 4.60694 4.62916 4.68140 4.73156 4.76702 4.89947 5.31102 5.67942 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 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 C H H H H H H H H H H H H H H H H H -0.305006 -0.300301 -0.591364 -0.648443 -0.667809 -0.527805 -0.477959 -0.616531 -0.055852 -0.071531 -0.099325 -0.095530 0.249194 0.298335 -0.164488 0.004630 0.333108 -0.196626 0.348600 0.098285 -0.091912 0.156238 -0.072163 -0.071732 0.477290 -0.156077 -0.154548 0.360916 0.371369 0.381989 0.140928 0.167689 0.168554 0.138968 0.190843 0.188709 0.188404 0.189792 0.128992 0.117901 0.137212 0.131618 0.131906 0.131763 0.131770 -0.00000 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 27 28 F 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 C -0.305006 -0.300301 -0.591364 -0.648443 -0.667809 -0.527805 0.275399 -0.616531 0.252765 0.235991 0.280228 0.282666 0.249194 0.298335 -0.035496 0.004630 0.333108 -0.078725 0.348600 0.235497 -0.091912 0.156238 0.059455 0.060173 0.477290 -0.024314 -0.022777 0.360916 0.00000 375.914 -27.977 392.317 13.793 0.357 201.197 404.182 -28.599 489.864 19.504 2.663 251.182 -6.5630 -0.0005 0.0004 0.0005 5.1032 9.8407 22.9334 25.0627 38.2028 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 22.3900 24.8162 38.1748 45.9021 52.4933 69.3640 75.2397 93.5492 125.1789 153.6022 163.7439 180.9828 204.7126 218.3756 248.4942 259.1642 266.1111 285.4889 299.4480 325.4629 343.2795 369.8145 383.2822 392.8848 410.0647 419.1902 431.8447 442.6807 460.8159 468.4773 476.7656 504.9154 536.7895 541.5806 549.8154 575.0764 621.4828 635.7006 648.0836 665.2485 689.3438 695.1384 728.1780 736.3090 746.5105 765.9189 788.0653 811.3994 822.9257 826.4889 830.5441 844.4527 852.6204 854.5061 865.6532 884.0491 914.7756 922.9653 932.2337 955.7629 969.3950 975.2464 982.1793 1030.5844 1032.6694 1041.3478 1057.3220 1068.6581 1100.3531 1117.2028 1148.1185 1170.1379 1173.2236 1175.6333 1186.3006 1201.1853 1231.6188 1256.3573 1266.4758 1272.9545 1286.7215 1310.4207 1315.3813 1333.8094 1340.3969 1349.0777 1352.7651 1362.4837 1365.8612 1389.9908 1393.1990 1410.0745 1424.3744 1428.1148 1445.8614 1447.0466 1453.2394 1490.3967 1492.0192 1502.0318 1506.4127 1513.8732 1530.8570 1547.3659 1580.8972 1632.0065 1646.2192 1651.5746 1658.3716 1661.2155 1676.7837 1711.0732 2979.8467 2990.0548 3116.3025 3117.3863 3128.9858 3176.2656 3181.6775 3182.1110 3213.1656 3214.1061 3228.8521 3229.4760 3229.5727 3231.6923 3248.1725 3440.4576 3496.2663 4.6179 4.3317 7.4868 7.5884 6.4773 5.8359 4.6436 12.2030 6.1832 7.5674 6.7594 7.3256 6.1526 5.8018 2.9938 9.8596 3.0389 7.6800 4.5586 4.6644 5.0148 6.7242 6.7888 5.0822 2.4009 6.8496 3.1466 5.4945 5.6233 3.5588 2.9373 3.8217 5.1165 3.3800 5.1931 3.7790 4.8260 4.0198 6.1567 7.0439 6.0033 4.7597 6.9573 4.8446 7.4668 6.2988 4.7460 8.1410 4.1164 1.2880 4.7417 1.5725 2.1638 1.6357 3.6005 1.4183 2.0768 1.4776 3.7643 1.3246 1.3332 1.3629 3.7983 2.4607 1.6677 2.3314 2.0165 2.9068 2.6876 1.2510 2.2657 2.5856 1.7972 1.3877 2.7929 1.1122 3.2903 1.5428 3.4600 1.6740 1.8530 2.2667 1.7664 1.2280 5.8679 1.3169 4.1288 11.1589 1.8355 4.9165 1.3443 3.8410 1.3713 1.1986 1.6695 2.7756 1.4374 2.6736 1.3525 1.1887 1.1013 1.1152 3.2621 2.8030 8.4876 7.8164 7.4923 9.3519 6.2640 1.0849 8.5129 11.8977 1.0724 1.0748 1.0601 1.0618 1.0889 1.0903 1.1108 1.1120 1.0897 1.0901 1.0954 1.0911 1.0955 1.0910 1.0898 1.0542 1.0946 0.0014 0.0016 0.0064 0.0094 0.0105 0.0165 0.0155 0.0629 0.0571 0.1052 0.1068 0.1414 0.1519 0.1630 0.1089 0.3902 0.1268 0.3688 0.2408 0.2911 0.3482 0.5418 0.5876 0.4622 0.2379 0.7092 0.3457 0.6344 0.7036 0.4602 0.3934 0.5740 0.8686 0.5841 0.9249 0.7363 1.0982 0.9571 1.5236 1.8367 1.6808 1.3551 2.1735 1.5475 2.4517 2.1771 1.7366 3.1579 1.6424 0.5184 1.9271 0.6607 0.9268 0.7037 1.5896 0.6531 1.0240 0.7416 1.9275 0.7129 0.7382 0.7637 2.1588 1.5398 1.0478 1.4896 1.3282 1.9559 1.9172 0.9200 1.7597 2.0859 1.4575 1.1300 2.3158 0.9455 2.9406 1.4348 3.2698 1.5982 1.8076 2.2933 1.8007 1.2871 6.2115 1.4121 4.4516 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