Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 19-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 42 42 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 452.29259999999994 -2 1 AuxInfo=1/0/N:19;20;21;22;23;24;25;26;27;28;29;30;13;14;15;16;17;18;3;4;5;6;7;8;9;10;11;12;1;2;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.216,.8965,-.9813;-2.3577,-2.2769,-1.9627;1.6677,-1.9855,.8122;3.3543,3.143,.4289;5.0141,2.0052,-2.169;5.4208,-.3921,-1.6355;6.2473,1.4132,-.087;-.2232,.0006,2.6391;1.2605,-3.4783,-.8923;-3.4703,1.3367,.0538;-6.2746,3.4978,-.4806;-5.83,1.4191,-1.2987;3.7392,.8766,-.1712;.826,.904,.7452;-2.3008,1.5011,.8091;.1932,-3.6614,1.1361;-2.731,-1.664,.5208;-3.731,-3.6898,-.1769;3.1694,-.1171,.764;2.1944,.9688,1.2676;3.114,1.9596,.4853;2.5944,-1.2893,-.0131;-.2278,.4256,1.495;-1.5343,.4543,.7448;1.0612,-3.0749,.2486;-1.975,-.6875,-.0631;-1.6621,-.8208,-1.3822;-2.9967,-2.5672,-.3967;-4.2454,2.519,.1788;-5.5127,2.3836,-.6189;3.8929,-.4288,1.5282;2.2274,1.1321,2.3503;3.4005,-1.972,-.3065;2.0779,-.9514,-.9206;.6323,1.2171,-.2034;-.3455,-4.4831,.8838;.0603,-3.2879,2.0698;-1.0827,-.1717,-2.0237;-4.5073,2.6723,1.2312;-3.6765,3.3712,-.2083;-3.9125,-4.3629,-.9143;-4.1263,-3.9,.7337; g16 Output=mol.log NProcShared=16 Mem=800Mb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,38=5,53=1/2 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 remark line goes here Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 3 3 4 8 9 10 10 11 12 13 13 14 14 14 15 16 16 16 17 17 18 18 18 19 19 19 20 20 22 22 23 24 26 27 29 29 29 5 6 7 13 27 28 22 25 21 23 25 15 29 30 30 19 21 20 23 35 24 25 36 37 26 28 28 41 42 20 22 31 21 32 33 34 24 26 27 38 30 39 40 1.6373 1.4596 1.4596 1.6845 1.715 1.7161 1.4229 1.3683 1.2089 1.2205 1.2264 1.4019 1.4192 1.3569 1.2219 1.4788 1.4124 1.4662 1.379 1.0175 1.299 1.373 1.0144 1.0144 1.366 1.3146 1.3593 1.0148 1.0147 1.5438 1.5194 1.0975 1.5618 1.0954 1.0963 1.0975 1.5068 1.4665 1.3622 1.081 1.5036 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 27 22 15 1 1 19 20 20 23 10 25 25 36 26 28 28 41 13 13 13 20 20 22 14 14 14 19 19 21 4 4 13 3 3 3 19 19 33 8 8 14 15 15 23 3 3 9 17 17 24 2 2 26 2 2 17 10 10 10 30 30 39 11 11 12 1 1 1 1 1 1 2 3 10 13 13 13 14 14 14 15 16 16 16 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 7 7 28 28 27 27 25 25 25 22 22 29 15 15 15 1 1 1 21 21 21 1 1 19 19 23 23 23 35 35 35 20 20 35 35 10 10 36 36 37 37 28 28 26 26 41 41 42 42 13 13 13 22 22 22 31 31 31 13 13 13 20 20 20 31 31 31 14 14 19 19 32 32 8 8 14 14 15 15 23 23 17 17 24 24 10 10 39 39 40 40 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 10 10 10 10 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 29 29 29 29 29 29 13 13 13 13 13 13 27 27 28 28 22 22 22 25 25 15 29 29 29 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 23 23 23 23 24 24 25 25 25 25 26 26 28 28 28 28 28 28 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 24 24 24 24 26 26 26 26 27 27 27 27 30 30 30 30 30 30 19 21 19 21 19 21 26 38 17 18 19 33 34 9 16 24 30 39 40 20 22 31 20 22 31 4 20 4 20 19 21 32 19 21 32 8 24 8 24 23 26 3 9 3 9 24 27 2 18 2 17 2 17 14 21 32 14 21 32 14 21 32 3 33 34 3 33 34 3 33 34 4 13 4 13 4 13 15 26 15 26 17 27 17 27 2 38 2 38 11 12 11 12 11 12 163.1792 -59.9964 49.2145 -173.9611 -82.7046 54.1198 0.0017 179.9231 -0.0026 -179.9792 -179.9996 -59.9434 58.3262 -0.0018 179.9966 179.9992 -179.9983 -60.7884 60.7709 160.7143 -79.7983 46.4656 13.8604 133.3478 -100.3883 13.9561 -162.3141 162.5761 -13.6941 103.7009 -160.197 -30.7549 -76.1174 19.9847 149.4268 -0.0194 -179.888 179.8021 -0.0665 -179.6735 0.005 179.8697 -0.1319 0.2036 -179.798 -179.9957 -0.0011 0.0025 179.9778 0.0064 -179.9682 179.9485 -0.0262 101.1998 -12.5454 -124.9398 -10.7653 -124.5105 123.0951 -145.234 101.0208 -11.3736 -160.0467 80.2584 -39.8534 -60.5183 179.7868 59.6751 74.016 -45.6789 -165.7907 81.1233 -103.2942 -162.4402 13.1423 -48.4478 127.1347 89.776 -89.8932 -90.3403 89.9905 -89.6764 90.3292 89.9981 -89.9963 -0.0007 -179.9139 179.9937 0.0806 178.6107 -1.3504 58.993 -120.9681 -61.6755 118.3634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 42 1.00e+00 60 F Berny optimization. local minimum Step number 56 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00096 0.00155 0.00243 0.00323 0.00391 0.00455 0.00491 0.00759 0.00922 0.01156 0.01401 0.01577 0.01658 0.01699 0.01973 0.02053 0.02066 0.02111 0.02247 0.02289 0.02618 0.02796 0.03035 0.03231 0.03691 0.03822 0.04616 0.05209 0.05338 0.05846 0.05887 0.06015 0.06328 0.06882 0.07285 0.07381 0.07605 0.08543 0.09145 0.10991 0.11467 0.11680 0.13582 0.13819 0.14357 0.15055 0.15443 0.15856 0.15957 0.15968 0.16012 0.16050 0.20284 0.20367 0.21625 0.22243 0.22716 0.22777 0.23490 0.24009 0.24178 0.24813 0.24932 0.24988 0.25009 0.25086 0.25212 0.25477 0.25578 0.25610 0.25983 0.26058 0.26952 0.28206 0.28689 0.29586 0.31325 0.31867 0.32459 0.32826 0.33690 0.33863 0.33952 0.34010 0.34094 0.34219 0.34259 0.34339 0.35935 0.36370 0.38109 0.39318 0.40524 0.40834 0.41806 0.42140 0.43805 0.44929 0.45221 0.45247 0.45332 0.45971 0.48049 0.49562 0.50150 0.50760 0.51747 0.52107 0.53294 0.55259 0.60643 0.62662 0.73959 0.90214 0.91799 0.92620 0.93952 0.95431 1.00713 -4.72437371e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.79176 2.79556 2.79529 3.32289 3.28965 3.35938 2.71879 2.56864 2.29369 2.32630 2.30850 2.57673 2.73647 2.37821 2.36715 2.79667 2.60494 2.70471 2.57624 1.91275 2.44596 2.56869 1.90478 1.90628 2.62712 2.45997 2.58979 1.91013 1.91325 2.97569 2.86607 2.06725 2.92443 2.06396 2.06416 2.06707 2.86728 2.78916 2.58604 2.03656 2.93237 2.07078 2.07074 2.01521 1.99608 1.81419 2.00560 1.76323 1.82858 1.54098 2.01739 1.91990 2.26402 2.29837 1.67334 2.12787 2.11559 2.03956 2.02535 2.04087 2.08196 2.05378 1.93688 2.04476 1.98562 1.97968 1.51576 1.98379 1.97449 2.05682 1.97633 1.92656 2.10329 2.04018 1.89943 1.49554 1.94153 1.95652 2.32112 2.36340 1.59853 1.85087 1.92669 1.92160 1.92176 1.94664 1.89634 2.14113 2.13471 2.00735 1.98282 2.22683 2.07351 2.16444 1.92676 2.19148 2.10242 2.02019 2.16057 1.92550 2.11590 2.24173 2.00117 2.10830 2.17153 1.94096 1.90415 1.90310 1.91449 1.91470 1.88554 2.25638 1.96161 2.06519 2.43559 -1.11367 0.34154 3.07547 -1.74730 0.98663 -0.00818 3.12321 0.00581 -3.06789 -3.12955 -1.04829 1.04537 0.00987 3.11919 3.12676 3.05845 -1.11074 0.94489 2.83606 -1.36811 0.84706 -0.00331 2.07571 -1.99231 0.29858 -2.82664 3.12859 0.00336 1.83866 -2.67132 -0.43348 -1.32353 0.44967 2.68751 -0.02016 3.12013 3.14118 -0.00172 3.07496 -0.05975 2.92065 -0.25382 0.26926 -2.90521 3.13398 -0.00511 -0.00166 3.06923 -0.50665 2.70975 -2.87287 0.34354 2.07678 0.00294 -1.95278 0.06647 -2.00738 2.32008 -2.21918 1.99016 0.03443 -3.09738 1.10131 -1.00539 -1.36227 2.83642 0.72972 0.94581 -1.13867 3.03781 1.02300 -2.13565 -3.12769 -0.00315 -1.18699 1.93754 3.10428 -0.04355 -0.03602 3.09934 -0.62931 2.50957 2.51948 -0.62482 0.00943 -3.12102 -3.12957 0.02316 3.11735 -0.02863 1.00943 -2.13656 -1.05908 2.07811 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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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1.91325 2.97569 2.86607 2.06725 2.92443 2.06396 2.06416 2.06707 2.86728 2.78916 2.58604 2.03656 2.93237 2.07078 2.07074 2.01521 1.99608 1.81419 2.00560 1.76323 1.82858 1.54098 2.01739 1.91990 2.26402 2.29837 1.67334 2.12787 2.11559 2.03956 2.02535 2.04087 2.08196 2.05378 1.93688 2.04476 1.98562 1.97968 1.51576 1.98379 1.97449 2.05682 1.97633 1.92656 2.10329 2.04019 1.89943 1.49554 1.94153 1.95652 2.32112 2.36340 1.59853 1.85087 1.92669 1.92160 1.92176 1.94664 1.89634 2.14113 2.13471 2.00735 1.98282 2.22683 2.07352 2.16444 1.92676 2.19148 2.10242 2.02019 2.16057 1.92550 2.11590 2.24173 2.00117 2.10830 2.17153 1.94096 1.90415 1.90310 1.91449 1.91470 1.88554 2.25638 1.96161 2.06519 2.43559 -1.11369 0.34154 3.07545 -1.74730 0.98661 -0.00818 3.12321 0.00581 -3.06789 -3.12954 -1.04828 1.04538 0.00987 3.11919 3.12676 3.05845 -1.11075 0.94488 2.83605 -1.36811 0.84706 -0.00331 2.07571 -1.99230 0.29859 -2.82663 3.12859 0.00336 1.83866 -2.67132 -0.43348 -1.32353 0.44967 2.68751 -0.02016 3.12013 3.14118 -0.00171 3.07495 -0.05975 2.92066 -0.25382 0.26926 -2.90521 3.13398 -0.00511 -0.00166 3.06923 -0.50665 2.70976 -2.87287 0.34354 2.07678 0.00294 -1.95279 0.06647 -2.00738 2.32008 -2.21918 1.99016 0.03443 -3.09738 1.10131 -1.00538 -1.36227 2.83643 0.72973 0.94582 -1.13867 3.03781 1.02300 -2.13565 -3.12769 -0.00315 -1.18699 1.93755 3.10428 -0.04354 -0.03602 3.09935 -0.62931 2.50957 2.51949 -0.62481 0.00943 -3.12102 -3.12957 0.02317 3.11735 -0.02864 1.00942 -2.13657 -1.05909 2.07810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000055 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.343144e-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 1 1 1 1 2 2 3 3 4 8 9 10 10 11 12 13 13 14 14 14 15 16 16 16 17 17 18 18 18 19 19 19 20 20 22 22 23 24 26 27 29 29 29 5 6 7 13 27 28 22 25 21 23 25 15 29 30 30 19 21 20 23 35 24 25 36 37 26 28 28 41 42 20 22 31 21 32 33 34 24 26 27 38 30 39 40 1.4773 1.4793 1.4792 1.7584 1.7408 1.7777 1.4387 1.3593 1.2138 1.231 1.2216 1.3635 1.4481 1.2585 1.2526 1.4799 1.3785 1.4313 1.3633 1.0122 1.2943 1.3593 1.008 1.0088 1.3902 1.3018 1.3705 1.0108 1.0124 1.5747 1.5167 1.0939 1.5475 1.0922 1.0923 1.0938 1.5173 1.476 1.3685 1.0777 1.5517 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 27 22 15 1 1 19 20 20 23 10 25 25 36 26 28 28 41 13 13 13 20 20 22 14 14 14 19 19 21 4 4 13 3 3 3 19 19 33 8 8 14 15 15 23 3 3 9 17 17 24 2 2 26 2 2 17 10 10 10 30 30 39 11 11 12 1 1 1 1 1 1 2 3 10 13 13 13 14 14 14 15 16 16 16 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 6 7 13 7 13 13 28 25 29 19 21 21 23 35 35 24 36 37 37 28 41 42 42 20 22 31 22 31 31 19 21 32 21 32 32 13 20 20 19 33 34 33 34 34 14 24 24 23 26 26 9 16 16 24 27 27 26 38 38 17 18 18 30 39 40 39 40 40 12 29 29 115.463 114.367 103.9454 114.9121 101.0255 104.7697 88.2919 115.5879 110.0023 129.719 131.6869 95.8751 121.9179 121.2142 116.858 116.044 116.9334 119.2874 117.673 110.975 117.1563 113.7679 113.4274 86.8468 113.6629 113.1302 117.8471 113.2356 110.3836 120.5097 116.894 108.8295 85.6883 111.2415 112.1005 132.9902 135.4126 91.5892 106.0468 110.3911 110.0998 110.1087 111.5342 108.6525 122.6774 122.31 115.0125 113.6073 127.5879 118.8036 124.0135 110.3953 125.5627 120.4598 115.7485 123.7916 110.3232 121.2319 128.4418 114.6586 120.7968 124.4195 111.2087 109.0999 109.0394 109.692 109.7042 108.0332 129.2808 112.392 118.3266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 7 7 28 28 27 27 25 25 25 22 22 29 15 15 15 1 1 1 21 21 21 1 1 19 19 23 23 23 35 35 35 20 20 35 35 10 10 36 36 37 37 28 28 26 26 41 41 42 42 13 13 13 22 22 22 31 31 31 13 13 13 20 20 20 31 31 31 14 14 19 19 32 32 8 8 14 14 15 15 23 23 17 17 24 24 10 10 39 39 40 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 10 10 10 10 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 29 29 29 29 29 13 13 13 13 13 13 27 27 28 28 22 22 22 25 25 15 29 29 29 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 23 23 23 23 24 24 25 25 25 25 26 26 28 28 28 28 28 28 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 24 24 24 24 26 26 26 26 27 27 27 27 30 30 30 30 30 19 21 19 21 19 21 26 38 17 18 19 33 34 9 16 24 30 39 40 20 22 31 20 22 31 4 20 4 20 19 21 32 19 21 32 8 24 8 24 23 26 3 9 3 9 24 27 2 18 2 17 2 17 14 21 32 14 21 32 14 21 32 3 33 34 3 33 34 3 33 34 4 13 4 13 4 13 15 26 15 26 17 27 17 27 2 38 2 38 11 12 11 12 11 139.5488 -63.8088 19.5689 176.2113 -100.1129 56.5295 -0.4685 178.9468 0.333 -175.7769 -179.3098 -60.0628 59.8953 0.5657 178.7166 179.1504 175.2363 -63.6408 54.1382 162.4943 -78.3867 48.5332 -0.1897 118.9294 -114.1508 17.1075 -161.9546 179.255 0.1928 105.3474 -153.0555 -24.8367 -75.8327 25.7644 153.9832 -1.1551 178.7704 179.9762 -0.0983 176.1821 -3.4232 167.3411 -14.5431 15.4277 -166.4564 179.5639 -0.2928 -0.0952 175.8537 -29.029 155.2575 -164.6032 19.6833 118.991 0.1685 -111.8863 3.8083 -115.0141 132.931 -127.1498 114.0278 1.973 -177.467 63.1007 -57.6044 -78.0525 162.5152 41.8101 54.1912 -65.2412 174.0538 58.6133 -122.3638 -179.2036 -0.1807 -68.0098 111.0131 177.8619 -2.495 -2.0639 177.5792 -36.057 143.7877 144.3557 -35.7996 0.5402 -178.8214 -179.3111 1.3272 178.6113 -1.6405 57.836 -122.4158 -60.6811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 452.29259999999994 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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 S S O O O O O O O O O O N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H 1.161540 0.212028 -0.499191 -0.524695 -0.599338 -0.611222 -0.600579 -0.570412 -0.556120 -0.384043 -0.664157 -0.648451 -0.600464 -0.537062 -0.237281 -0.631357 -0.496819 -0.630993 0.082573 -0.048171 0.586585 0.086942 0.595262 0.198126 0.770161 0.281548 -0.317759 0.283495 -0.011252 0.479969 0.133560 0.162203 0.138747 0.115459 0.298146 0.302584 0.303216 0.157843 0.107087 0.107060 0.304668 0.300566 -2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3924 -24.0320 5.2908 25.6939 -413.6606 -232.2063 -235.0979 4.0329 -51.0722 16.9462 -120.0057 61.4487 58.5570 4.0329 -51.0722 16.9462 -562.4799 -232.3382 -84.8741 -78.4786 -609.0504 178.3095 11.7439 -51.2079 -25.2056 -153.2231 -20907.2602 -5290.2997 -3107.4030 -1147.1595 -1684.0045 -1333.7026 589.2238 78.2042 431.5310 -4507.4977 -3807.9447 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AuxInfo=1/0/N:19;20;21;22;23;24;25;26;27;28;29;30;13;14;15;16;17;18;3;4;5;6;7;8;9;10;11;12;1;2;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3458,1.8883,.3132;-3.7871,-3.7622,1.5824;2.2253,-1.6724,-1.0531;2.5954,2.6695,2.1848;5.0887,3.25,-.1988;5.8276,.9125,-.6889;6.0525,1.8479,1.612;.1362,-1.6453,2.0699;1.9048,-1.4486,-3.2991;-3.022,.8078,-.3119;-4.5104,3.3807,-2.3145;-5.2714,1.3422,-1.6706;3.7418,1.2544,.6557;.6827,.3053,1.0295;-1.7844,.6202,.2288;1.3241,-3.3712,-2.1865;-3.9398,-1.1652,1.4494;-5.9872,-2.1874,2.0434;3.1891,-.098,.4197;2.0532,.2826,1.4416;2.7731,1.6479,1.554;2.7901,-.3495,-1.0218;-.1945,-.6741,1.3896;-1.6142,-.4789,.8909;1.811,-2.1051,-2.2732;-2.6208,-1.517,1.1864;-2.3449,-2.857,1.2202;-4.6674,-2.2206,1.6757;-3.0733,2.0796,-1.0024;-4.431,2.2692,-1.7295;3.8428,-.8981,.7792;2.1354,-.3021,2.3605;3.668,-.2951,-1.6694;2.054,.3818,-1.368;.3162,1.0639,.4686;.8123,-3.719,-2.9822;1.0962,-3.7514,-1.2803;-1.3993,-3.3505,1.0664;-2.927,2.8877,-.2769;-2.2551,2.1246,-1.7299;-6.5471,-3.0005,1.8266;-6.4486,-1.3121,1.8288; Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 452.29259999999994 AuxInfo=1/0/N:19;20;21;22;23;24;25;26;27;28;29;30;13;14;15;16;17;18;3;4;5;6;7;8;9;10;11;12;1;2;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3458,1.8883,.3132;-3.7871,-3.7622,1.5824;2.2253,-1.6724,-1.0531;2.5954,2.6695,2.1848;5.0887,3.25,-.1988;5.8276,.9125,-.6889;6.0525,1.8479,1.612;.1362,-1.6453,2.0699;1.9048,-1.4486,-3.2991;-3.022,.8078,-.3119;-4.5104,3.3807,-2.3145;-5.2714,1.3422,-1.6706;3.7418,1.2544,.6557;.6827,.3053,1.0295;-1.7844,.6202,.2288;1.3241,-3.3712,-2.1865;-3.9398,-1.1652,1.4494;-5.9872,-2.1874,2.0434;3.1891,-.098,.4197;2.0532,.2826,1.4416;2.7731,1.6479,1.554;2.7901,-.3495,-1.0218;-.1945,-.6741,1.3896;-1.6142,-.4789,.8909;1.811,-2.1051,-2.2732;-2.6208,-1.517,1.1864;-2.3449,-2.857,1.2202;-4.6674,-2.2206,1.6757;-3.0733,2.0796,-1.0024;-4.431,2.2692,-1.7295;3.8428,-.8981,.7792;2.1354,-.3021,2.3605;3.668,-.2951,-1.6694;2.054,.3818,-1.368;.3162,1.0639,.4686;.8123,-3.719,-2.9822;1.0962,-3.7514,-1.2803;-1.3993,-3.3505,1.0664;-2.927,2.8877,-.2769;-2.2551,2.1246,-1.7299;-6.5471,-3.0005,1.8266;-6.4486,-1.3121,1.8288; remark line goes here Redundant internal coordinates found in file. (old form). Charge = -2 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 1 1 1 1 2 2 3 3 4 8 9 10 10 11 12 13 13 14 14 14 15 16 16 16 17 17 18 18 18 19 19 19 20 20 22 22 23 24 26 27 29 29 29 5 6 7 13 27 28 22 25 21 23 25 15 29 30 30 19 21 20 23 35 24 25 36 37 26 28 28 41 42 20 22 31 21 32 33 34 24 26 27 38 30 39 40 1.4773 1.4793 1.4792 1.7584 1.7408 1.7777 1.4387 1.3593 1.2138 1.231 1.2216 1.3635 1.4481 1.2585 1.2526 1.4799 1.3785 1.4313 1.3633 1.0122 1.2943 1.3593 1.008 1.0088 1.3902 1.3018 1.3705 1.0108 1.0124 1.5747 1.5167 1.0939 1.5475 1.0922 1.0923 1.0938 1.5173 1.476 1.3685 1.0777 1.5517 1.0958 1.0958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 7 27 22 15 1 1 19 20 20 23 10 25 25 36 26 28 28 41 13 13 13 20 20 22 14 14 14 19 19 21 4 4 13 3 3 3 19 19 33 8 8 14 15 15 23 3 3 9 17 17 24 2 2 26 2 2 17 10 10 10 30 30 39 11 11 12 1 1 1 1 1 1 2 3 10 13 13 13 14 14 14 15 16 16 16 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 6 7 13 7 13 13 28 25 29 19 21 21 23 35 35 24 36 37 37 28 41 42 42 20 22 31 22 31 31 19 21 32 21 32 32 13 20 20 19 33 34 33 34 34 14 24 24 23 26 26 9 16 16 24 27 27 26 38 38 17 18 18 30 39 40 39 40 40 12 29 29 115.463 114.367 103.9454 114.9121 101.0255 104.7697 88.2919 115.5879 110.0023 129.719 131.6869 95.8751 121.9179 121.2142 116.858 116.044 116.9334 119.2874 117.673 110.975 117.1563 113.7679 113.4274 86.8468 113.6629 113.1302 117.8471 113.2356 110.3836 120.5097 116.894 108.8295 85.6883 111.2415 112.1005 132.9902 135.4126 91.5892 106.0468 110.3911 110.0998 110.1087 111.5342 108.6525 122.6774 122.31 115.0125 113.6073 127.5879 118.8036 124.0135 110.3953 125.5627 120.4598 115.7485 123.7916 110.3232 121.2319 128.4418 114.6586 120.7968 124.4195 111.2087 109.0999 109.0394 109.692 109.7042 108.0332 129.2808 112.392 118.3266 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 6 6 7 7 28 28 27 27 25 25 25 22 22 29 15 15 15 1 1 1 21 21 21 1 1 19 19 23 23 23 35 35 35 20 20 35 35 10 10 36 36 37 37 28 28 26 26 41 41 42 42 13 13 13 22 22 22 31 31 31 13 13 13 20 20 20 31 31 31 14 14 19 19 32 32 8 8 14 14 15 15 23 23 17 17 24 24 10 10 39 39 40 40 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 10 10 10 10 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 29 29 29 29 29 29 13 13 13 13 13 13 27 27 28 28 22 22 22 25 25 15 29 29 29 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 23 23 23 23 24 24 25 25 25 25 26 26 28 28 28 28 28 28 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 24 24 24 24 26 26 26 26 27 27 27 27 30 30 30 30 30 30 19 21 19 21 19 21 26 38 17 18 19 33 34 9 16 24 30 39 40 20 22 31 20 22 31 4 20 4 20 19 21 32 19 21 32 8 24 8 24 23 26 3 9 3 9 24 27 2 18 2 17 2 17 14 21 32 14 21 32 14 21 32 3 33 34 3 33 34 3 33 34 4 13 4 13 4 13 15 26 15 26 17 27 17 27 2 38 2 38 11 12 11 12 11 12 139.5488 -63.8088 19.5689 176.2113 -100.1129 56.5295 -0.4685 178.9468 0.333 -175.7769 -179.3098 -60.0628 59.8953 0.5657 178.7166 179.1504 175.2363 -63.6408 54.1382 162.4943 -78.3867 48.5332 -0.1897 118.9294 -114.1508 17.1075 -161.9546 179.255 0.1928 105.3474 -153.0555 -24.8367 -75.8327 25.7644 153.9832 -1.1551 178.7704 179.9762 -0.0983 176.1821 -3.4232 167.3411 -14.5431 15.4277 -166.4564 179.5639 -0.2928 -0.0952 175.8537 -29.029 155.2575 -164.6032 19.6833 118.991 0.1685 -111.8863 3.8083 -115.0141 132.931 -127.1498 114.0278 1.973 -177.467 63.1007 -57.6044 -78.0525 162.5152 41.8101 54.1912 -65.2412 174.0538 58.6133 -122.3638 -179.2036 -0.1807 -68.0098 111.0131 177.8619 -2.495 -2.0639 177.5792 -36.057 143.7877 144.3557 -35.7996 0.5402 -178.8214 -179.3111 1.3272 178.6113 -1.6405 57.836 -122.4158 -60.6811 119.0671 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00085 0.00106 0.00131 0.00183 0.00198 0.00240 0.00301 0.00386 0.00416 0.00451 0.00515 0.00575 0.00653 0.00974 0.01372 0.01404 0.01499 0.01686 0.01935 0.01981 0.02142 0.02374 0.02906 0.03241 0.03455 0.03558 0.03863 0.04377 0.04565 0.04588 0.04979 0.05468 0.05609 0.05804 0.05875 0.06420 0.06567 0.07842 0.07996 0.08101 0.09006 0.09273 0.09454 0.10077 0.11267 0.11689 0.11891 0.11974 0.12274 0.12965 0.13140 0.13374 0.14779 0.15273 0.16441 0.16898 0.17134 0.17387 0.17661 0.18330 0.18969 0.19019 0.19482 0.19892 0.20333 0.21587 0.21986 0.22295 0.22380 0.22728 0.23264 0.23371 0.24055 0.24475 0.24621 0.25597 0.26352 0.27884 0.28032 0.28564 0.29060 0.30301 0.31496 0.33005 0.33474 0.33894 0.33918 0.34162 0.34189 0.34489 0.34703 0.36273 0.36526 0.38037 0.38203 0.41392 0.41992 0.43916 0.44041 0.45207 0.45989 0.46879 0.47313 0.47334 0.47690 0.47875 0.48543 0.49368 0.49598 0.51470 0.54160 0.54586 0.57841 0.58696 0.59317 0.69595 0.76520 0.80166 0.83673 0.84664 Angle between quadratic step and forces= 72.12 degrees. 1 2 0.00004481 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 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 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 2.79176 2.79556 2.79529 3.32289 3.28965 3.35938 2.71879 2.56864 2.29369 2.32630 2.30850 2.57673 2.73647 2.37821 2.36715 2.79667 2.60494 2.70471 2.57624 1.91275 2.44596 2.56869 1.90478 1.90628 2.62712 2.45997 2.58979 1.91013 1.91325 2.97569 2.86607 2.06725 2.92443 2.06396 2.06416 2.06707 2.86728 2.78916 2.58604 2.03656 2.93237 2.07078 2.07074 2.01521 1.99608 1.81419 2.00560 1.76323 1.82858 1.54098 2.01739 1.91990 2.26402 2.29837 1.67334 2.12787 2.11559 2.03956 2.02535 2.04087 2.08196 2.05378 1.93688 2.04476 1.98562 1.97968 1.51576 1.98379 1.97449 2.05682 1.97633 1.92656 2.10329 2.04018 1.89943 1.49554 1.94153 1.95652 2.32112 2.36340 1.59853 1.85087 1.92669 1.92160 1.92176 1.94664 1.89634 2.14113 2.13471 2.00735 1.98282 2.22683 2.07351 2.16444 1.92676 2.19148 2.10242 2.02019 2.16057 1.92550 2.11590 2.24173 2.00117 2.10830 2.17153 1.94096 1.90415 1.90310 1.91449 1.91470 1.88554 2.25638 1.96161 2.06519 2.43559 -1.11367 0.34154 3.07547 -1.74730 0.98663 -0.00818 3.12321 0.00581 -3.06789 -3.12955 -1.04829 1.04537 0.00987 3.11919 3.12676 3.05845 -1.11074 0.94489 2.83606 -1.36811 0.84706 -0.00331 2.07571 -1.99231 0.29858 -2.82664 3.12859 0.00336 1.83866 -2.67132 -0.43348 -1.32353 0.44967 2.68751 -0.02016 3.12013 3.14118 -0.00172 3.07496 -0.05975 2.92065 -0.25382 0.26926 -2.90521 3.13398 -0.00511 -0.00166 3.06923 -0.50665 2.70975 -2.87287 0.34354 2.07678 0.00294 -1.95278 0.06647 -2.00738 2.32008 -2.21918 1.99016 0.03443 -3.09738 1.10131 -1.00539 -1.36227 2.83642 0.72972 0.94581 -1.13867 3.03781 1.02300 -2.13565 -3.12769 -0.00315 -1.18699 1.93754 3.10428 -0.04355 -0.03602 3.09934 -0.62931 2.50957 2.51948 -0.62482 0.00943 -3.12102 -3.12957 0.02316 3.11735 -0.02863 1.00943 -2.13656 -1.05908 2.07811 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.78D-14 1.00D-09 XBig12= 3.22D+02 8.77D+00. AX will form 16 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.78D-14 1.00D-09 XBig12= 9.64D+01 1.32D+00. 128 vectors produced by pass 2 Test12= 4.78D-14 1.00D-09 XBig12= 1.10D+00 1.56D-01. 126 vectors produced by pass 3 Test12= 4.78D-14 1.00D-09 XBig12= 5.39D-03 5.88D-03. 126 vectors produced by pass 4 Test12= 4.78D-14 1.00D-09 XBig12= 1.41D-05 2.83D-04. 118 vectors produced by pass 5 Test12= 4.78D-14 1.00D-09 XBig12= 1.97D-08 1.07D-05. 50 vectors produced by pass 6 Test12= 4.78D-14 1.00D-09 XBig12= 2.18D-11 3.63D-07. 4 vectors produced by pass 7 Test12= 4.78D-14 1.00D-09 XBig12= 1.98D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 810 with 129 vectors. Isotropic polarizability for W= 0.000000 301.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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3.44610 3.44932 3.49473 3.50658 3.55579 3.58099 3.80337 3.83273 3.88931 3.91019 3.94871 3.97095 3.98634 4.02584 4.04506 4.05462 4.07205 4.09361 4.10447 4.12470 4.15892 4.20282 4.21043 4.23894 4.29681 4.30928 4.35496 4.38380 4.43380 4.44195 4.53587 4.59548 4.61888 4.66016 4.72019 4.94323 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 S S O O O O O O O O O O N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H 1.161540 0.212028 -0.499191 -0.524694 -0.599338 -0.611222 -0.600579 -0.570412 -0.556120 -0.384043 -0.664157 -0.648451 -0.600465 -0.537062 -0.237281 -0.631357 -0.496820 -0.630994 0.082573 -0.048171 0.586584 0.086942 0.595262 0.198127 0.770161 0.281548 -0.317760 0.283495 -0.011252 0.479969 0.133560 0.162203 0.138747 0.115459 0.298146 0.302584 0.303216 0.157843 0.107087 0.107060 0.304669 0.300566 -2.00000 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 29 30 S S O O O O O O O O O O N N N N N N C C C C C C C C C C C C 1.161540 0.212028 -0.499191 -0.524694 -0.599338 -0.611222 -0.600579 -0.570412 -0.556120 -0.384043 -0.664157 -0.648451 -0.600465 -0.238916 -0.237281 -0.025558 -0.496820 -0.025759 0.216133 0.114032 0.586584 0.341148 0.595262 0.198127 0.770161 0.281548 -0.159916 0.283495 0.202896 0.479969 -2.00001 329.572 30.533 349.991 -4.722 -37.802 224.123 355.854 10.067 443.494 -7.384 -51.180 278.026 -7.4432 -4.2922 -0.0015 -0.0012 0.0016 2.9248 7.8701 11.7421 16.6447 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.4928 11.7001 15.2596 23.6598 23.6873 29.4867 35.2874 40.0657 44.3118 52.6856 59.4291 64.3818 71.3411 109.5269 115.0046 125.4513 135.5276 166.4827 167.1102 179.1615 193.1235 230.2586 233.3276 249.0404 259.1937 264.1848 283.2968 300.5931 308.9287 318.4231 319.5248 324.6713 374.6991 389.4901 396.1189 409.5544 495.4137 501.9150 507.3413 521.1454 524.6270 528.2827 536.5193 544.0278 563.4283 569.7094 581.8794 600.7972 609.0431 619.4486 649.0110 662.0926 670.7696 691.6140 712.0907 723.2488 729.3343 765.1248 774.8028 801.2363 817.6695 844.1652 853.3522 911.9439 943.7545 947.4805 983.3056 1000.4081 1011.6401 1013.7886 1035.1541 1064.5000 1074.1992 1079.8595 1104.6882 1121.3309 1147.0117 1155.7601 1163.5727 1183.3561 1210.6109 1223.8046 1229.2509 1233.7192 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