Gaussian 16 GINC-IRENE4935 PENASFRA cf3_dibenzofuran_hydride AS64L-G16RevC.02 28-Mar-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymmpop=(regular,orbitals=20) optcyc=300 scfcyc=300 346.97871919999983 -1 1 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,30,31,20,35,36,37,32,33,34,21,3/E:(1,2)(15,16)(18,19,20,21,22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4/rA:38nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHCCFFFFFFH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;s31;s31;s31;s30;s30;s30;s20;/rC:.2024,1.0721,.2163;1.2754,1.9553,.0579;.6675,-.2236,.418;2.4796,1.1474,.1484;2.0053,-.1486,.356;3.8556,1.3391,.0558;2.8365,-1.2445,.4563;4.6996,.2378,.1668;4.2688,2.3275,-.1057;4.2055,-1.0565,.3597;5.7711,.3772,.0968;4.8957,-1.8873,.4313;1.0043,3.3046,-.1624;1.8032,4.0255,-.2909;-.3272,3.6849,-.2199;-.5775,4.7255,-.3936;-1.3639,2.7527,-.0692;-1.1447,1.3901,.16;-2.385,3.1094,-.1396;-2.272,.2374,.3046;2.1672,-2.5495,.5954;1.6744,-3.0483,-.7349;2.5378,-3.1806,-1.3836;1.1571,-3.9929,-.5776;.9891,-2.3083,-1.1435;2.966,-3.5792,1.319;2.3245,-4.4389,1.5015;3.8082,-3.8754,.6973;3.3141,-3.1557,2.2583;-2.4776,-.4977,-1.1334;-3.6728,.8094,.8924;-4.3404,1.701,.0947;-4.5927,-.1565,1.1689;-3.5001,1.4729,2.0766;-3.3964,-1.503,-1.1379;-2.8454,.3188,-2.1606;-1.3181,-1.098,-1.5794;-1.9143,-.6236,1.0805; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cf3_dibenzofuran_hydride.log nprocshared=128 mem=30GB chk=cf3_dibenzofuran_hydride.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 cf3_dibenzofuran_hydride 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 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 22 22 22 26 26 26 30 30 30 31 31 31 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 38 22 26 23 24 25 27 28 29 35 36 37 32 33 34 1.3987 1.3914 1.3853 1.453 1.3938 1.3413 1.3956 1.3923 1.3791 1.392 1.0834 1.3852 1.4732 1.3987 1.0828 1.0825 1.0837 1.386 1.0843 1.4023 1.399 1.0839 1.6188 1.628 1.6232 1.213 1.5037 1.4906 1.088 1.0884 1.0882 1.0881 1.088 1.0876 1.3619 1.3627 1.3797 1.3701 1.3622 1.3683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 30 30 31 7 7 22 21 21 21 23 23 24 21 21 21 27 27 28 20 20 20 35 35 36 20 20 20 32 32 33 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 31 31 31 31 31 31 3 18 18 4 13 13 5 5 6 6 4 7 7 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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 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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 18 18 31 31 31 38 38 38 18 18 18 30 30 30 38 38 38 7 7 7 26 26 26 7 7 7 22 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 22 22 22 22 22 22 26 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 38 30 31 38 35 36 37 35 36 37 35 36 37 32 33 34 32 33 34 32 33 34 23 24 25 23 24 25 27 28 29 27 28 29 0.8736 179.6695 -177.8352 0.9607 -1.3047 177.4595 -0.6268 177.4831 -179.1834 -1.0734 -0.1114 178.2075 -178.6127 -0.2939 179.9996 -0.4371 -1.6416 177.9217 1.2642 -177.3357 -0.7294 177.8807 -179.4423 -0.8323 -177.8543 1.814 0.2946 179.9629 179.0819 1.9675 0.6128 -176.5016 0.4356 -179.956 -179.235 0.3734 0.1371 -179.9197 176.962 -3.0948 79.3486 -152.5007 -97.5599 30.5908 -0.6597 179.396 179.7281 -0.2162 -179.762 -0.2917 -0.1992 179.2712 0.6297 -179.0512 -179.8975 0.4217 -0.1734 -178.1431 179.5058 1.5361 -81.954 153.3461 35.0155 95.865 -28.8348 -147.1655 179.3227 -58.2981 60.6603 -55.5325 66.8466 -174.1949 59.5044 -178.1164 -59.158 65.5304 -172.9705 -54.3254 -57.8332 63.666 -177.6889 -173.189 -51.6898 66.9553 61.7991 -177.9385 -58.4282 -67.6297 52.6327 172.143 171.1501 -69.6432 51.0168 -61.2252 57.9815 178.6414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 85 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00426 0.00554 0.00727 0.00748 0.01034 0.01250 0.01388 0.01630 0.01958 0.01972 0.02024 0.02102 0.02113 0.02144 0.02158 0.02174 0.02201 0.02217 0.02235 0.02294 0.02344 0.02560 0.03232 0.03806 0.04381 0.04749 0.06192 0.06908 0.07060 0.07234 0.07381 0.07597 0.08721 0.09165 0.09283 0.13200 0.14036 0.14851 0.15399 0.15482 0.15923 0.15943 0.15982 0.16001 0.16007 0.16131 0.16197 0.16857 0.17808 0.18532 0.19025 0.20975 0.21510 0.21825 0.21899 0.22126 0.22464 0.23043 0.23175 0.23503 0.23661 0.24196 0.24717 0.24953 0.25780 0.26031 0.27186 0.27687 0.29981 0.30780 0.32971 0.33851 0.34495 0.34788 0.34995 0.35053 0.35130 0.35473 0.35500 0.35549 0.35611 0.35673 0.35692 0.36222 0.36328 0.37828 0.38344 0.39923 0.41496 0.43777 0.44101 0.44782 0.45251 0.46054 0.46279 0.46551 0.47177 0.47849 0.48578 0.49033 0.49763 0.50817 0.51607 0.53574 0.54147 0.55316 0.72473 -4.37486048e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.64303 2.59911 2.62924 2.74014 2.63361 2.56976 2.63515 2.63927 2.65250 2.61351 2.04803 2.64414 2.64641 2.64938 2.04980 2.04532 2.04986 2.61977 2.05064 2.64915 2.64311 2.04962 3.05710 3.07192 3.07148 2.28801 2.75874 2.73420 2.08204 2.06397 2.05444 2.06326 2.08541 2.06352 2.58312 2.58893 2.58857 2.59537 2.58273 2.58587 1.92732 2.18941 2.16640 1.84936 2.08213 2.35166 1.86465 1.83328 2.35138 2.09827 1.95002 2.17558 2.15737 2.05075 2.11402 2.11840 2.00280 2.11836 2.16113 2.12283 2.09167 2.06865 2.13427 2.08489 2.06402 2.11388 2.05198 2.11731 2.08891 2.11405 2.08019 2.15384 2.06383 2.06550 1.97488 2.13173 2.17557 1.89797 1.95979 1.95268 1.94842 1.85839 1.84418 2.03955 2.03755 1.96268 1.94598 1.89913 1.93730 1.89320 1.90122 1.88553 1.89366 1.97532 1.92729 1.88354 1.88558 1.89599 2.01028 2.01592 1.95320 1.82086 1.82280 1.81990 2.03203 1.99204 1.96120 1.81545 1.81879 1.82270 0.00849 -3.14023 -3.12180 0.01266 -0.01515 3.11532 -0.00655 3.08885 -3.13535 -0.03995 0.00132 -3.11491 -3.13152 0.03544 3.14097 -0.00618 -0.01028 3.12576 0.01625 3.13627 -0.01093 -3.13121 3.10981 -0.01047 3.11592 -0.01959 0.00267 -3.13283 -3.11111 -0.01337 0.00641 3.10415 0.00844 3.14099 -3.13926 -0.00671 0.00499 -3.13366 -3.09153 0.05300 0.91497 -2.97240 -2.27456 0.12125 -0.01270 3.12598 3.13782 -0.00668 -3.13734 -0.00503 -0.00132 3.13099 0.01145 -3.12235 -3.13938 0.01000 -0.00547 -3.09952 3.12832 0.03427 -1.69662 2.42150 0.35113 1.39334 -0.77173 -2.84209 3.13022 -1.02679 1.05184 -0.98116 1.14501 -3.05954 1.02333 -3.13369 -1.05506 1.15179 -3.01483 -0.94367 -0.98496 1.13160 -3.08043 -2.99819 -0.88163 1.18953 1.28798 -2.90781 -0.83515 -1.13854 0.94885 3.02151 2.97190 -1.22132 0.90843 -0.88388 1.20608 -2.94735 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 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0.00001 0.00003 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00002 -0.00000 0.00002 -0.00003 0.00011 -0.00008 0.00001 0.00008 -0.00010 -0.00016 -0.00003 0.00006 0.00003 -0.00003 0.00013 0.00001 0.00007 0.00003 0.00003 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00007 -0.00006 -0.00011 0.00003 0.00005 0.00004 -0.00005 -0.00007 -0.00004 0.00014 -0.00001 -0.00009 -0.00009 -0.00011 -0.00011 0.00003 0.00005 0.00011 -0.00009 0.00009 -0.00011 0.00011 0.00009 0.00011 0.00009 0.00002 0.00004 0.00002 0.00004 0.00004 -0.00011 -0.00010 0.00006 -0.00008 0.00007 -0.00000 -0.00003 -0.00003 -0.00006 0.00013 0.00025 -0.00005 0.00007 -0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00008 -0.00014 -0.00004 -0.00002 0.00013 0.00011 0.00026 0.00007 -0.00003 0.00005 -0.00005 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00006 0.00001 -0.00004 -0.00004 0.00016 0.00001 0.00021 -0.00007 0.00003 -0.00016 -0.00029 -0.00020 -0.00039 0.00010 0.00002 0.00010 -0.00003 -0.00011 -0.00003 0.00013 0.00005 0.00013 0.00015 0.00008 -0.00002 0.00036 0.00029 0.00019 0.00030 0.00023 0.00013 -0.00015 -0.00014 -0.00014 -0.00031 -0.00030 -0.00030 -0.00030 -0.00028 -0.00028 -0.00017 -0.00015 -0.00014 2.64302 2.59914 2.62922 2.74018 2.63361 2.56977 2.63515 2.63926 2.65249 2.61356 2.04803 2.64416 2.64650 2.64936 2.04980 2.04532 2.04986 2.61979 2.05064 2.64917 2.64311 2.04961 3.05714 3.07194 3.07145 2.28806 2.75878 2.73425 2.08202 2.06397 2.05446 2.06325 2.08541 2.06351 2.58310 2.58889 2.58864 2.59543 2.58273 2.58588 1.92729 2.18944 2.16640 1.84938 2.08210 2.35167 1.86468 1.83328 2.35140 2.09825 1.95000 2.17557 2.15740 2.05075 2.11402 2.11840 2.00279 2.11832 2.16118 2.12284 2.09167 2.06864 2.13426 2.08490 2.06403 2.11386 2.05200 2.11731 2.08890 2.11405 2.08021 2.15381 2.06394 2.06541 1.97489 2.13181 2.17547 1.89781 1.95976 1.95274 1.94845 1.85836 1.84431 2.03956 2.03762 1.96271 1.94602 1.89913 1.93728 1.89320 1.90121 1.88554 1.89363 1.97534 1.92728 1.88356 1.88558 1.89600 2.01029 2.01599 1.95314 1.82075 1.82283 1.81995 2.03207 1.99199 1.96113 1.81541 1.81893 1.82269 0.00840 -3.14032 -3.12191 0.01255 -0.01512 3.11537 -0.00644 3.08876 -3.13526 -0.04006 0.00143 -3.11482 -3.13140 0.03553 3.14099 -0.00615 -0.01025 3.12579 0.01630 3.13615 -0.01103 -3.13115 3.10973 -0.01039 3.11591 -0.01962 0.00264 -3.13289 -3.11099 -0.01313 0.00636 3.10422 0.00840 3.14097 -3.13927 -0.00671 0.00497 -3.13358 -3.09167 0.05296 0.91495 -2.97227 -2.27445 0.12151 -0.01264 3.12595 3.13787 -0.00673 -3.13735 -0.00501 -0.00131 3.13102 0.01143 -3.12242 -3.13937 0.00997 -0.00552 -3.09936 3.12832 0.03448 -1.69669 2.42152 0.35097 1.39305 -0.77192 -2.84248 3.13032 -1.02677 1.05193 -0.98119 1.14490 -3.05958 1.02346 -3.13364 -1.05493 1.15194 -3.01475 -0.94369 -0.98461 1.13189 -3.08024 -2.99790 -0.88140 1.18966 1.28783 -2.90795 -0.83529 -1.13886 0.94855 3.02120 2.97160 -1.22161 0.90816 -0.88405 1.20593 -2.94749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.000907 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.153339e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 22 22 22 26 26 26 30 30 30 31 31 31 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 38 22 26 23 24 25 27 28 29 35 36 37 32 33 34 1.3986 1.3754 1.3913 1.45 1.3936 1.3599 1.3945 1.3966 1.4036 1.383 1.0838 1.3992 1.4004 1.402 1.0847 1.0823 1.0847 1.3863 1.0852 1.4019 1.3987 1.0846 1.6177 1.6256 1.6254 1.2108 1.4599 1.4469 1.1018 1.0922 1.0872 1.0918 1.1036 1.092 1.3669 1.37 1.3698 1.3734 1.3667 1.3684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 30 30 31 7 7 22 21 21 21 23 23 24 21 21 21 27 27 28 20 20 20 35 35 36 20 20 20 32 32 33 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 31 31 31 31 31 31 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 38 31 38 38 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 35 36 37 36 37 37 32 33 34 33 34 34 110.4274 125.4437 124.1255 105.9606 119.2974 134.7402 106.8367 105.0393 134.7241 120.222 111.7278 124.6517 123.6083 117.499 121.1244 121.3756 114.7519 121.3729 123.8238 121.6291 119.8439 118.525 122.2847 119.4554 118.2596 121.1162 117.5701 121.313 119.686 121.1259 119.186 123.4058 118.2485 118.3442 113.1521 122.1392 124.6509 108.7459 112.2877 111.8803 111.6362 106.4778 105.6636 116.8575 116.7433 112.4534 111.4966 108.8123 110.9989 108.4724 108.932 108.0328 108.4985 113.1777 110.4258 107.9187 108.0358 108.6324 115.1803 115.5038 111.9099 104.3277 104.4388 104.2725 116.4268 114.1353 112.3684 104.0176 104.209 104.4333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 18 18 31 31 31 38 38 38 18 18 18 30 30 30 38 38 38 7 7 7 26 26 26 7 7 7 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 22 22 22 22 22 22 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 38 30 31 38 35 36 37 35 36 37 35 36 37 32 33 34 32 33 34 32 33 34 23 24 25 23 24 25 27 28 29 27 28 0.4867 -179.9219 -178.8659 0.7255 -0.8682 178.4946 -0.3753 176.9782 -179.6424 -2.2889 0.0758 -178.471 -179.4226 2.0307 179.9641 -0.3543 -0.5889 179.0926 0.9313 179.6948 -0.6261 -179.4049 178.1789 -0.5998 178.5288 -1.1224 0.1531 -179.4981 -178.2538 -0.7662 0.3671 177.8546 0.4835 179.9654 -179.8662 -0.3843 0.2861 -179.5453 -177.1317 3.0368 52.4239 -170.3061 -130.3227 6.9473 -0.7279 179.1055 179.7836 -0.383 -179.7564 -0.2884 -0.0755 179.3925 0.6559 -178.8975 -179.8735 0.5731 -0.3136 -177.5894 179.2394 1.9636 -97.2091 138.7416 20.1185 79.8326 -44.2168 -162.8398 179.3485 -58.831 60.2659 -56.2163 65.6043 -175.2989 58.6323 -179.5471 -60.4503 65.9928 -172.737 -54.0686 -56.4343 64.8359 -176.4957 -171.7837 -50.5136 68.1549 73.796 -166.6053 -47.8508 -65.2338 54.365 173.1195 170.2774 -69.9767 52.0495 -50.6428 69.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 5 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 9 No pseudopotential on this center. 33 9 No pseudopotential on this center. 34 9 No pseudopotential on this center. 35 9 No pseudopotential on this center. 36 9 No pseudopotential on this center. 37 9 No pseudopotential on this center. 38 1 No pseudopotential on this center. 38 38 38 1.00e+00 60 F 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 0 346.97871919999983 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607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 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0.58274 0.51799 0.60766 -0.10676 0.00633 -0.00387 0.02213 0.00057 0.00055 0.00105 0.00082 0.00156 1.07786 0.91681 0.37737 0.37733 0.42129 1.08486 0.76232 0.76307 0.83047 0.89537 0.53684 0.52865 0.62787 -0.10438 -0.01033 0.01788 0.01771 0.00069 0.00051 0.00053 0.00090 0.00206 1.07786 0.91680 0.42091 0.41454 0.34055 1.08428 0.82921 0.82005 0.70516 0.89980 0.62173 0.61610 0.46219 -0.11974 0.00820 0.01131 -0.01068 0.00195 0.00120 0.00114 0.00015 0.00022 1.07786 0.91680 0.37370 0.37550 0.42683 1.08462 0.75711 0.75955 0.83902 0.89633 0.52915 0.53437 0.63163 -0.10376 0.00271 0.00108 0.01483 0.00073 0.00052 0.00050 0.00082 0.00212 1.07786 0.91680 0.41184 0.37049 0.39366 1.08412 0.81558 0.75217 0.78670 0.90082 0.61216 0.51728 0.57176 -0.11793 0.01501 0.01314 0.00282 0.00064 0.00054 0.00164 0.00088 0.00093 1.07786 0.91680 0.36930 0.40933 0.39745 1.08426 0.74986 0.81140 0.79289 0.89901 0.51681 0.60787 0.57831 -0.10678 0.00862 0.01061 -0.00052 0.00061 0.00153 0.00056 0.00089 0.00104 0.26175 0.53041 0.20474 0.05683 0.00276 0.00634 0.00310 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 C C O C C C C C H C H H C H C H C C H B N C H H H C H H H C C F F F F F F H -0.646485 0.824047 0.058513 1.071328 -0.382099 -0.576887 -0.537845 -0.385549 0.159188 0.273511 0.219292 0.172590 -0.648782 0.168395 -0.569380 0.208052 -0.196473 0.096623 0.235963 0.195625 0.099065 -0.466855 0.162787 0.157309 0.172342 -0.374436 0.176522 0.153479 0.156909 -0.098143 -0.068099 -0.137338 -0.125689 -0.102919 -0.121997 -0.128932 -0.127706 -0.065928 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 88 89 90 91 92 93 94 95 96 97 O O O O O V V V V V -0.325583 -0.307983 -0.268880 -0.251440 -0.238198 0.064286 0.066915 0.073787 0.080488 0.089666 1.350381 1.347860 1.421474 1.253244 1.557239 0.446270 0.950667 0.140466 0.122405 0.159916 1.367017050083D+03 11.9734 -2.4730 0.3117 12.2301 -190.2709 -140.9917 -162.6456 -0.2432 0.2507 -4.1991 -25.6348 23.6444 1.9905 -0.2432 0.2507 -4.1991 176.9132 -106.8378 -14.5018 32.5769 -49.5662 -6.5994 18.8295 -42.2327 -6.5965 1.4822 -7774.4808 -3078.2893 -1027.5902 635.0360 -184.6735 585.8162 19.5290 -283.0017 79.4408 -1713.3445 -1525.7372 -745.5291 -33.2785 -67.7750 204.8054 0 -1371.5558523 5.348E-9 1.159E-5 -19.0588643,17.578996,1.4798683,-0.1808152,0.1863754,-3.121964 C01 [X(C16H13B1F6N1O1)] 4.3140297 -0.6346475 0.1568921 -0.000009209 0.000014072 0.000003375 -0.000001491 -0.000004529 0.000012505 0.000004179 0.000002473 0.000000224 0.000001741 -0.000003638 0.000021204 0.000008102 -0.000000041 -0.000010936 -0.000009469 0.000007899 0.000020194 -0.000003266 0.000006988 0.000006767 0.000006271 -0.000016889 0.000016268 -0.000000135 -0.000000809 0.000027439 0.000008258 0.000007946 0.000010250 -0.000001924 -0.000004420 0.000020138 -0.000001077 -0.000003658 0.000000893 0.000001664 0.000000736 0.000021355 0.000002834 0.000000998 0.000029740 0.000006191 0.000006617 0.000018603 0.000003852 0.000003748 0.000026145 -0.000010196 0.000002151 0.000005648 0.000006105 -0.000003435 0.000004338 0.000002866 -0.000003621 0.000012337 -0.000010647 -0.000001738 0.000007306 0.000001074 -0.000011718 -0.000010739 -0.000000920 -0.000001327 -0.000022651 -0.000000921 0.000008774 -0.000014315 -0.000002183 -0.000001777 -0.000025196 -0.000004634 0.000005910 -0.000018020 -0.000001910 -0.000019204 -0.000004906 -0.000004797 -0.000008992 -0.000018994 -0.000002497 -0.000000127 -0.000013158 -0.000008990 -0.000016509 -0.000010449 0.000001126 0.000027823 -0.000006657 0.000000471 0.000004240 -0.000013785 -0.000014168 0.000004684 -0.000014816 -0.000003380 -0.000005867 -0.000020055 0.000003632 -0.000018843 0.000001850 0.000006807 0.000025295 -0.000028226 0.000002263 0.000000985 -0.000004436 0.000019643 0.000007845 -0.000016382 0.000004733 -0.000012041 -0.000012861 346.97871919999983 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,30,31,20,35,36,37,32,33,34,21,3/E:(1,2)(15,16)(18,19,20,21,22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4/rA:38nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHCCFFFFFFH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;s31;s31;s31;s30;s30;s30;s20;/rC:.2118,.9917,.1067;1.277,1.8911,-.0059;.681,-.2842,.3154;2.4838,1.0996,.1342;2.0388,-.2092,.3174;3.8508,1.3853,.1448;2.8983,-1.3026,.5071;4.7225,.3292,.3384;4.2125,2.3983,.0119;4.2607,-.9836,.5081;5.7923,.5079,.3529;4.9915,-1.7708,.6411;1.0091,3.242,-.2196;1.8125,3.9652,-.3108;-.3196,3.625,-.3176;-.5672,4.6678,-.4878;-1.3544,2.6852,-.2117;-1.1364,1.3214,.0095;-2.3765,3.0334,-.3136;-2.3032,.2032,.0814;2.3994,-2.5918,.7311;1.4222,-3.0968,-.2287;1.8981,-3.368,-1.1847;.9483,-3.9887,.1872;.6453,-2.3602,-.4179;3.3575,-3.6011,1.1271;2.8118,-4.4962,1.4319;4.0495,-3.8852,.3157;3.9441,-3.2556,1.9808;-2.7454,-.1885,-1.433;-3.5735,.6939,.9687;-4.2959,1.7501,.4699;-4.5117,-.2759,1.1856;-3.2068,1.1003,2.2229;-3.7218,-1.1406,-1.5259;-3.209,.8484,-2.199;-1.6996,-.7003,-2.1547;-1.9166,-.8195,.6017; Gaussian 16 GINC-IRENE4935 PENASFRA cf3_dibenzofuran_hydride AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP 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 0 346.97871919999983 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,30,31,20,35,36,37,32,33,34,21,3/E:(1,2)(15,16)(18,19,20,21,22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.4/rA:38nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HB4NCHHHCHHHCCFFFFFFH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s20;s20;s31;s31;s31;s30;s30;s30;s20;/rC:.2118,.9917,.1067;1.277,1.8911,-.0059;.681,-.2842,.3154;2.4838,1.0996,.1342;2.0388,-.2092,.3174;3.8508,1.3853,.1448;2.8983,-1.3026,.5071;4.7225,.3292,.3384;4.2125,2.3983,.0119;4.2607,-.9836,.5081;5.7923,.5079,.3529;4.9915,-1.7708,.6411;1.0091,3.242,-.2196;1.8125,3.9652,-.3108;-.3196,3.625,-.3176;-.5672,4.6678,-.4878;-1.3544,2.6852,-.2117;-1.1364,1.3214,.0095;-2.3765,3.0334,-.3136;-2.3032,.2032,.0814;2.3994,-2.5918,.7311;1.4222,-3.0968,-.2287;1.8981,-3.368,-1.1847;.9483,-3.9887,.1872;.6453,-2.3602,-.4179;3.3575,-3.6011,1.1271;2.8118,-4.4962,1.4319;4.0495,-3.8852,.3157;3.9441,-3.2556,1.9808;-2.7454,-.1885,-1.433;-3.5735,.6939,.9687;-4.2959,1.7501,.4699;-4.5117,-.2759,1.1856;-3.2068,1.1003,2.2229;-3.7218,-1.1406,-1.5259;-3.209,.8484,-2.199;-1.6996,-.7003,-2.1547;-1.9166,-.8195,.6017; cf3_dibenzofuran_hydride Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 22 22 22 26 26 26 30 30 30 31 31 31 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 38 22 26 23 24 25 27 28 29 35 36 37 32 33 34 1.3986 1.3754 1.3913 1.45 1.3936 1.3599 1.3945 1.3966 1.4036 1.383 1.0838 1.3992 1.4004 1.402 1.0847 1.0823 1.0847 1.3863 1.0852 1.4019 1.3987 1.0846 1.6177 1.6256 1.6254 1.2108 1.4599 1.4469 1.1018 1.0922 1.0872 1.0918 1.1036 1.092 1.3669 1.37 1.3698 1.3734 1.3667 1.3684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 30 30 31 7 7 22 21 21 21 23 23 24 21 21 21 27 27 28 20 20 20 35 35 36 20 20 20 32 32 33 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 31 31 31 31 31 31 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 38 31 38 38 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 35 36 37 36 37 37 32 33 34 33 34 34 110.4274 125.4437 124.1255 105.9606 119.2974 134.7402 106.8367 105.0393 134.7241 120.222 111.7278 124.6517 123.6083 117.499 121.1244 121.3756 114.7519 121.3729 123.8238 121.6291 119.8439 118.525 122.2847 119.4554 118.2596 121.1162 117.5701 121.313 119.686 121.1259 119.186 123.4058 118.2485 118.3442 113.1521 122.1392 124.6509 108.7459 112.2877 111.8803 111.6362 106.4778 105.6636 116.8575 116.7433 112.4534 111.4966 108.8123 110.9989 108.4724 108.932 108.0328 108.4985 113.1777 110.4258 107.9187 108.0358 108.6324 115.1803 115.5038 111.9099 104.3277 104.4388 104.2725 116.4268 114.1353 112.3684 104.0176 104.209 104.4333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 18 18 31 31 31 38 38 38 18 18 18 30 30 30 38 38 38 7 7 7 26 26 26 7 7 7 22 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 22 22 22 22 22 22 26 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 38 30 31 38 35 36 37 35 36 37 35 36 37 32 33 34 32 33 34 32 33 34 23 24 25 23 24 25 27 28 29 27 28 29 0.4867 -179.9219 -178.8659 0.7255 -0.8682 178.4946 -0.3753 176.9782 -179.6424 -2.2889 0.0758 -178.471 -179.4226 2.0307 179.9641 -0.3543 -0.5889 179.0926 0.9313 179.6948 -0.6261 -179.4049 178.1789 -0.5998 178.5288 -1.1224 0.1531 -179.4981 -178.2538 -0.7662 0.3671 177.8546 0.4835 179.9654 -179.8662 -0.3843 0.2861 -179.5453 -177.1317 3.0368 52.4239 -170.3061 -130.3227 6.9473 -0.7279 179.1055 179.7836 -0.383 -179.7564 -0.2884 -0.0755 179.3925 0.6559 -178.8975 -179.8735 0.5731 -0.3136 -177.5894 179.2394 1.9636 -97.2091 138.7416 20.1185 79.8326 -44.2168 -162.8398 179.3485 -58.831 60.2659 -56.2163 65.6043 -175.2989 58.6323 -179.5471 -60.4503 65.9928 -172.737 -54.0686 -56.4343 64.8359 -176.4957 -171.7837 -50.5136 68.1549 73.796 -166.6053 -47.8508 -65.2338 54.365 173.1195 170.2774 -69.9767 52.0495 -50.6428 69.1031 -168.8707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00333 0.00479 0.00526 0.00742 0.00906 0.01018 0.01189 0.01379 0.01499 0.01664 0.01722 0.01757 0.01885 0.01991 0.02088 0.02238 0.02267 0.02462 0.02619 0.02708 0.02954 0.03047 0.03170 0.03319 0.03491 0.03750 0.04526 0.05671 0.06167 0.06254 0.06287 0.06942 0.07581 0.08820 0.09286 0.09813 0.10866 0.11104 0.11897 0.11968 0.12384 0.12404 0.12776 0.13352 0.13718 0.14529 0.16039 0.16493 0.16618 0.17325 0.17845 0.18538 0.18606 0.19044 0.19139 0.19515 0.19767 0.20060 0.20224 0.20995 0.21588 0.21698 0.21897 0.22452 0.22945 0.23645 0.24750 0.25484 0.25687 0.26564 0.27645 0.27954 0.28466 0.28656 0.28980 0.30505 0.30966 0.31219 0.31930 0.33945 0.34060 0.34219 0.34303 0.34882 0.35560 0.35751 0.35835 0.35921 0.36220 0.36290 0.36470 0.37137 0.37984 0.38457 0.38704 0.39462 0.41973 0.43430 0.44460 0.45648 0.47055 0.48149 0.49240 0.49823 0.50043 0.51474 0.51752 0.70612 Angle between quadratic step and forces= 64.19 degrees. 1 2 0.00013358 0.00000001 0.00000001 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 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 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 2.64303 2.59911 2.62924 2.74014 2.63361 2.56976 2.63515 2.63927 2.65250 2.61351 2.04803 2.64414 2.64641 2.64938 2.04980 2.04532 2.04986 2.61977 2.05064 2.64915 2.64311 2.04962 3.05710 3.07192 3.07148 2.28801 2.75874 2.73420 2.08204 2.06397 2.05444 2.06326 2.08541 2.06352 2.58312 2.58893 2.58857 2.59537 2.58273 2.58587 1.92732 2.18941 2.16640 1.84936 2.08213 2.35166 1.86465 1.83328 2.35138 2.09827 1.95002 2.17558 2.15737 2.05075 2.11402 2.11840 2.00280 2.11836 2.16113 2.12283 2.09167 2.06865 2.13427 2.08489 2.06402 2.11388 2.05198 2.11731 2.08891 2.11405 2.08019 2.15384 2.06383 2.06550 1.97488 2.13173 2.17557 1.89797 1.95979 1.95268 1.94842 1.85839 1.84418 2.03955 2.03755 1.96268 1.94598 1.89913 1.93730 1.89320 1.90122 1.88553 1.89366 1.97532 1.92729 1.88354 1.88558 1.89599 2.01028 2.01592 1.95320 1.82086 1.82280 1.81990 2.03203 1.99204 1.96120 1.81545 1.81879 1.82270 0.00849 -3.14023 -3.12180 0.01266 -0.01515 3.11532 -0.00655 3.08885 -3.13535 -0.03995 0.00132 -3.11491 -3.13152 0.03544 3.14097 -0.00618 -0.01028 3.12576 0.01625 3.13627 -0.01093 -3.13121 3.10981 -0.01047 3.11592 -0.01959 0.00267 -3.13283 -3.11111 -0.01337 0.00641 3.10415 0.00844 3.14099 -3.13926 -0.00671 0.00499 -3.13366 -3.09153 0.05300 0.91497 -2.97240 -2.27456 0.12125 -0.01270 3.12598 3.13782 -0.00668 -3.13734 -0.00503 -0.00132 3.13099 0.01145 -3.12235 -3.13938 0.01000 -0.00547 -3.09952 3.12832 0.03427 -1.69662 2.42150 0.35113 1.39334 -0.77173 -2.84209 3.13022 -1.02679 1.05184 -0.98116 1.14501 -3.05954 1.02333 -3.13369 -1.05506 1.15179 -3.01483 -0.94367 -0.98496 1.13160 -3.08043 -2.99819 -0.88163 1.18953 1.28798 -2.90781 -0.83515 -1.13854 0.94885 3.02151 2.97190 -1.22132 0.90843 -0.88388 1.20608 -2.94735 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00003 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00007 -0.00005 0.00000 0.00006 -0.00007 -0.00013 -0.00001 0.00004 0.00002 0.00001 0.00009 -0.00000 0.00005 0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00000 0.00003 0.00006 -0.00005 -0.00006 -0.00000 0.00002 0.00004 -0.00002 -0.00005 -0.00003 0.00006 0.00001 -0.00006 -0.00009 -0.00004 -0.00006 0.00001 -0.00002 0.00006 -0.00007 0.00009 -0.00005 0.00009 0.00004 0.00012 0.00008 0.00002 0.00002 -0.00001 -0.00001 0.00006 -0.00004 -0.00009 0.00000 -0.00005 0.00004 0.00003 0.00001 -0.00002 -0.00004 0.00009 0.00018 -0.00002 0.00008 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00008 -0.00012 -0.00002 -0.00014 -0.00002 -0.00003 0.00008 0.00004 -0.00006 0.00005 -0.00005 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00011 -0.00000 0.00013 -0.00007 0.00002 -0.00012 -0.00021 -0.00013 -0.00026 0.00008 0.00006 0.00009 -0.00002 -0.00003 -0.00000 0.00010 0.00008 0.00012 0.00003 0.00002 -0.00003 0.00020 0.00019 0.00014 0.00014 0.00012 0.00007 -0.00003 -0.00004 -0.00003 -0.00015 -0.00016 -0.00015 -0.00004 -0.00002 -0.00003 0.00006 0.00008 0.00007 2.64302 2.59912 2.62922 2.74016 2.63361 2.56977 2.63514 2.63926 2.65250 2.61354 2.04803 2.64416 2.64644 2.64936 2.04980 2.04533 2.04986 2.61978 2.05064 2.64916 2.64311 2.04961 3.05711 3.07193 3.07146 2.28805 2.75877 2.73423 2.08203 2.06397 2.05446 2.06326 2.08541 2.06351 2.58311 2.58889 2.58862 2.59540 2.58273 2.58588 1.92731 2.18943 2.16639 1.84937 2.08211 2.35167 1.86467 1.83328 2.35139 2.09826 1.95000 2.17557 2.15740 2.05074 2.11402 2.11840 2.00278 2.11834 2.16116 2.12284 2.09167 2.06864 2.13427 2.08489 2.06403 2.11387 2.05200 2.11731 2.08891 2.11404 2.08020 2.15382 2.06389 2.06545 1.97488 2.13180 2.17549 1.89784 1.95978 1.95272 1.94844 1.85840 1.84427 2.03955 2.03761 1.96271 1.94600 1.89913 1.93732 1.89319 1.90120 1.88552 1.89366 1.97531 1.92730 1.88356 1.88556 1.89599 2.01030 2.01598 1.95315 1.82080 1.82280 1.81992 2.03207 1.99202 1.96115 1.81542 1.81885 1.82271 0.00843 -3.14032 -3.12184 0.01260 -0.01515 3.11530 -0.00649 3.08878 -3.13526 -0.03999 0.00141 -3.11486 -3.13139 0.03552 3.14099 -0.00616 -0.01029 3.12574 0.01631 3.13623 -0.01102 -3.13120 3.10975 -0.01043 3.11595 -0.01958 0.00265 -3.13287 -3.11103 -0.01319 0.00639 3.10423 0.00842 3.14096 -3.13925 -0.00672 0.00498 -3.13358 -3.09165 0.05299 0.91483 -2.97243 -2.27459 0.12133 -0.01267 3.12592 3.13787 -0.00673 -3.13733 -0.00502 -0.00131 3.13100 0.01143 -3.12239 -3.13939 0.00998 -0.00549 -3.09941 3.12832 0.03440 -1.69669 2.42151 0.35101 1.39313 -0.77186 -2.84235 3.13030 -1.02673 1.05193 -0.98118 1.14498 -3.05955 1.02343 -3.13360 -1.05494 1.15183 -3.01482 -0.94371 -0.98476 1.13178 -3.08029 -2.99805 -0.88151 1.18960 1.28795 -2.90785 -0.83519 -1.13870 0.94869 3.02135 2.97186 -1.22134 0.90841 -0.88383 1.20615 -2.94728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.000574 0.000134 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.379213e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 22 22 22 26 26 26 30 30 30 31 31 31 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 30 31 38 22 26 23 24 25 27 28 29 35 36 37 32 33 34 1.3986 1.3754 1.3913 1.45 1.3936 1.3599 1.3945 1.3966 1.4036 1.383 1.0838 1.3992 1.4004 1.402 1.0847 1.0823 1.0847 1.3863 1.0852 1.4019 1.3987 1.0846 1.6177 1.6256 1.6254 1.2108 1.4599 1.4469 1.1018 1.0922 1.0872 1.0918 1.1036 1.092 1.3669 1.37 1.3698 1.3734 1.3667 1.3684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 30 30 31 7 7 22 21 21 21 23 23 24 21 21 21 27 27 28 20 20 20 35 35 36 20 20 20 32 32 33 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 31 31 31 31 31 31 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 30 31 38 31 38 38 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 35 36 37 36 37 37 32 33 34 33 34 34 110.4274 125.4437 124.1255 105.9606 119.2974 134.7402 106.8367 105.0393 134.7241 120.222 111.7278 124.6517 123.6083 117.499 121.1244 121.3756 114.7519 121.3729 123.8238 121.6291 119.8439 118.525 122.2847 119.4554 118.2596 121.1162 117.5701 121.313 119.686 121.1259 119.186 123.4058 118.2485 118.3442 113.1521 122.1392 124.6509 108.7459 112.2877 111.8803 111.6362 106.4778 105.6636 116.8575 116.7433 112.4534 111.4966 108.8123 110.9989 108.4724 108.932 108.0328 108.4985 113.1777 110.4258 107.9187 108.0358 108.6324 115.1803 115.5038 111.9099 104.3277 104.4388 104.2725 116.4268 114.1353 112.3684 104.0176 104.209 104.4333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 18 18 31 31 31 38 38 38 18 18 18 30 30 30 38 38 38 7 7 7 26 26 26 7 7 7 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 22 22 22 22 22 22 26 26 26 26 26 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 22 26 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 30 31 38 30 31 38 35 36 37 35 36 37 35 36 37 32 33 34 32 33 34 32 33 34 23 24 25 23 24 25 27 28 29 27 28 0.4867 -179.9219 -178.8659 0.7255 -0.8682 178.4946 -0.3753 176.9782 -179.6424 -2.2889 0.0758 -178.471 -179.4226 2.0307 179.9641 -0.3543 -0.5889 179.0926 0.9313 179.6948 -0.6261 -179.4049 178.1789 -0.5998 178.5288 -1.1224 0.1531 -179.4981 -178.2538 -0.7662 0.3671 177.8546 0.4835 179.9654 -179.8662 -0.3843 0.2861 -179.5453 -177.1317 3.0368 52.4239 -170.3061 -130.3227 6.9473 -0.7279 179.1055 179.7836 -0.383 -179.7564 -0.2884 -0.0755 179.3925 0.6559 -178.8975 -179.8735 0.5731 -0.3136 -177.5894 179.2394 1.9636 -97.2091 138.7416 20.1185 79.8326 -44.2168 -162.8398 179.3485 -58.831 60.2659 -56.2163 65.6043 -175.2989 58.6323 -179.5471 -60.4503 65.9928 -172.737 -54.0686 -56.4343 64.8359 -176.4957 -171.7837 -50.5136 68.1549 73.796 -166.6053 -47.8508 -65.2338 54.365 173.1195 170.2774 -69.9767 52.0495 -50.6428 69.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.398633 0.000000 1.375392 2.278306 0.000000 2.274657 1.450021 2.279854 0.000000 2.196450 2.257526 1.359861 1.394461 0.000000 3.660414 2.627421 3.586673 1.396640 2.419864 0.000000 3.555434 3.618280 2.447450 2.466076 1.403640 2.874670 0.000000 4.564916 3.798665 4.087804 2.376353 2.737216 1.383009 2.453359 0.000000 4.241751 2.979034 4.445128 2.165630 3.408399 1.083770 3.958433 2.155928 0.000000 4.522814 4.175034 3.652387 2.763502 2.360641 2.431450 1.399218 1.401989 3.418492 0.000000 5.606764 4.736040 5.172391 3.368098 3.821502 2.140650 3.417154 1.084708 2.487119 2.143503 0.000000 5.546347 5.256059 4.571213 3.845100 3.355834 3.392435 2.149114 2.138675 4.287692 1.082337 2.432442 0.000000 2.409581 1.393647 3.581670 2.624823 3.641368 3.413988 4.975005 4.752361 3.320651 5.381266 5.539095 6.459747 0.000000 3.402643 2.163649 4.441837 2.976615 4.227459 3.319349 5.440375 4.702136 2.884288 5.581660 5.313386 6.626746 1.084739 0.000000 2.719721 2.377516 4.084643 3.800121 4.546072 4.756336 5.942781 6.059352 4.706716 6.549838 6.893570 7.631641 1.386325 2.159084 0.000000 3.804438 3.367903 5.169668 4.735729 5.587887 5.540180 6.974582 6.891060 5.314635 7.499216 7.645537 8.580711 2.142318 2.487547 1.085154 0.000000 2.328592 2.756239 3.638435 4.167155 4.491241 5.376893 5.874039 6.540768 5.578712 6.745880 7.492263 7.800843 2.428239 3.417203 1.401868 2.150919 0.000000 1.391335 2.479704 2.444307 3.629062 3.538272 4.989430 4.838540 5.951360 5.456140 5.889782 6.984667 6.892841 2.888643 3.973370 2.465880 3.430612 1.398672 0.000000 3.323357 3.840224 4.555300 5.249996 5.514313 6.458025 6.877339 7.624538 6.627512 7.801505 8.576210 8.847545 3.393383 4.291395 2.140304 2.444416 1.084612 2.138487 0.000000 2.635848 3.959067 3.032787 4.870440 4.367909 6.266837 5.431731 7.031480 6.875814 6.683884 8.105720 7.577725 4.505159 5.589728 3.975248 4.823886 2.673276 1.617746 2.858550 0.000000 4.244620 4.679753 2.906967 3.740340 2.445011 4.274160 1.400420 3.752798 5.357815 2.469910 4.611208 2.720542 6.072102 6.665174 6.866000 7.936493 6.544186 5.323121 7.452738 5.508903 0.000000 4.277065 4.995038 2.959039 4.343796 3.002793 5.111521 2.437129 4.790747 6.167666 3.614625 5.694749 3.905767 6.352285 7.073254 6.944399 8.019550 6.414122 5.111126 7.212227 4.986405 1.459862 0.000000 4.849510 5.425257 3.638797 4.694832 3.500533 5.307973 2.851028 4.895499 6.327564 3.759296 5.705367 3.931094 6.738962 7.385530 7.387270 8.434219 6.940166 5.711773 7.746487 5.657444 2.126947 1.101771 0.000000 5.035180 5.892162 3.716283 5.315157 3.935795 6.107885 3.334600 5.736805 7.174875 4.483823 6.611376 4.633791 7.242388 8.016151 7.735044 8.813983 7.071215 5.707432 7.785536 5.306151 2.086251 1.092205 1.780273 0.000000 3.420259 4.317690 2.201939 3.956616 2.666311 4.961951 2.655197 4.942480 5.962601 3.977832 5.942336 4.512006 5.617507 6.433042 6.063305 7.132101 5.431109 4.112325 6.183249 3.938733 2.109646 1.087164 1.781312 1.763516 0.000000 5.659514 5.981389 4.338650 4.883212 3.728195 5.106142 2.424504 4.234643 6.161768 2.837228 4.838505 2.501201 7.359114 7.855136 8.235603 9.294359 7.969411 6.758331 8.886546 6.899949 1.446878 2.416219 2.743819 2.614903 3.359010 0.000000 6.215564 6.724710 4.850524 5.753712 4.496480 6.109778 3.325958 5.303910 7.177283 3.910397 5.923614 3.578369 8.115273 8.696635 8.878138 9.953975 8.463512 7.173294 9.309136 7.076083 2.070747 2.578208 2.992407 2.297668 3.560642 1.091832 0.000000 6.209262 6.415296 4.930834 5.228025 4.189920 5.277013 2.833993 4.267810 6.292931 2.915566 4.726281 2.337473 7.767051 8.186863 8.711661 9.752535 8.523462 7.354950 9.463382 7.558154 2.137325 2.796560 2.673423 3.105525 3.801610 1.103553 1.775200 0.000000 5.956629 6.127775 4.717004 4.950795 3.959494 4.991788 2.660759 4.019219 5.992942 2.725981 4.497751 2.257572 7.461546 7.869874 8.414563 9.445915 8.256734 7.116606 9.206812 7.389122 2.094907 3.356727 3.770871 3.567792 4.175860 1.091968 1.767132 1.783321 0.000000 3.536810 4.747742 3.847939 5.608889 5.094424 6.962535 6.070964 7.692550 7.562498 7.313344 8.750228 8.164870 5.228543 6.267933 4.655272 5.405674 3.418305 2.636269 3.430704 1.625589 6.076839 5.222745 5.633164 5.541668 4.152522 7.446167 7.592525 7.930557 8.112383 0.000000 3.893627 5.090185 4.414120 6.127911 5.721691 7.501811 6.788430 8.327858 8.027519 8.024952 9.387807 8.918571 5.376332 6.430137 4.564356 5.191351 3.206661 2.693201 2.924010 1.625357 6.821108 6.384353 7.146616 6.556256 5.389652 8.155429 8.241585 8.916505 8.552009 2.689371 0.000000 4.585524 5.594936 5.378898 6.819100 6.632582 8.161387 7.815178 9.130600 8.545306 8.982744 10.165050 9.933890 5.553790 6.544342 4.466120 4.830408 3.160925 3.221578 2.438152 2.552453 7.984211 7.528436 8.203553 7.779213 6.488334 9.361757 9.511134 10.071049 9.758981 3.127881 1.373411 0.000000 5.008278 6.294815 5.265169 7.206560 6.608168 8.589256 7.511494 9.292711 9.200015 8.826916 10.367256 9.635476 6.695519 7.760249 5.920333 6.542086 4.548518 3.915055 4.213985 2.515224 7.302962 6.720770 7.500976 6.677863 5.788801 8.543150 8.456090 9.331549 9.000658 3.159816 1.366722 2.159517 0.000000 4.022063 5.069235 4.546477 6.061789 5.732544 7.362726 6.781546 8.186525 7.849749 7.940132 9.210358 8.829322 5.322271 6.310335 4.600454 5.200192 3.445334 3.038838 3.295418 2.491400 6.876476 6.712148 7.591856 6.877968 5.812651 8.148232 8.256477 9.008069 8.376575 3.903761 1.368383 2.163640 2.161645 0.000000 4.762982 6.040680 4.848615 6.803231 6.119674 8.155792 6.927157 8.771688 8.822801 8.239054 9.836962 9.000842 6.579967 7.627200 5.978798 6.690753 4.687071 3.886365 4.549890 2.530192 6.683509 5.654218 6.054848 5.732097 4.667651 7.950452 7.918146 8.444980 8.691204 1.366929 3.100100 3.559382 2.953576 4.397729 0.000000 4.127838 5.101050 4.768387 6.157467 5.915264 7.458072 7.017760 8.343642 7.897356 8.153554 9.362211 9.065007 5.238336 6.204417 4.426914 4.949198 3.280678 3.065487 3.003642 2.537176 7.202398 6.394873 6.699919 6.809914 5.321935 8.601165 8.831678 9.023084 9.245577 1.370002 3.192369 3.019563 3.796912 4.429057 2.161541 0.000000 3.410339 4.493624 3.455716 5.096976 4.508683 6.359632 5.346854 6.965536 7.017693 6.534188 7.992259 7.330303 5.159823 6.123829 4.897684 5.733807 3.918654 3.014692 4.217572 2.486107 5.357935 4.381580 4.582679 4.828019 3.357138 6.690246 6.901141 7.021295 7.448747 1.369810 3.900102 4.431010 4.386946 4.967550 2.163017 2.163006 0.000000 2.838249 4.232678 2.667613 4.823358 4.012313 6.191389 4.839982 6.742866 6.947477 6.180143 7.826273 6.973404 5.072491 6.134469 4.811339 5.754780 3.641467 2.354345 3.986679 1.210761 4.667499 4.125912 4.923184 4.292266 3.158582 5.985798 6.046924 6.713748 6.494954 2.285830 2.273843 3.504482 2.714969 2.824580 2.808667 3.506574 2.767470 0.000000 0.3490755 0.1410169 0.1202319 1 -1371.55585227 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.99D-14 1.00D-09 XBig12= 1.36D+02 3.85D+00. AX will form 56 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.99D-14 1.00D-09 XBig12= 1.65D+01 4.84D-01. 114 vectors produced by pass 2 Test12= 4.99D-14 1.00D-09 XBig12= 6.36D-01 1.09D-01. 114 vectors produced by pass 3 Test12= 4.99D-14 1.00D-09 XBig12= 7.65D-03 1.05D-02. 114 vectors produced by pass 4 Test12= 4.99D-14 1.00D-09 XBig12= 8.15D-05 6.66D-04. 114 vectors produced by pass 5 Test12= 4.99D-14 1.00D-09 XBig12= 6.19D-07 4.79D-05. 114 vectors produced by pass 6 Test12= 4.99D-14 1.00D-09 XBig12= 4.40D-09 3.69D-06. 62 vectors produced by pass 7 Test12= 4.99D-14 1.00D-09 XBig12= 2.75D-11 3.10D-07. 4 vectors produced by pass 8 Test12= 4.99D-14 1.00D-09 XBig12= 1.78D-13 2.06D-08. 3 vectors produced by pass 9 Test12= 4.99D-14 1.00D-09 XBig12= 1.18D-15 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 867 with 117 vectors. Isotropic polarizability for W= 0.000000 258.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 88 89 90 91 92 93 94 95 96 97 O O O O O V V V V V -0.325583 -0.307983 -0.268880 -0.251440 -0.238198 0.064286 0.066915 0.073787 0.080488 0.089666 1.350382 1.347860 1.421474 1.253244 1.557239 0.446269 0.950668 0.140466 0.122405 0.159916 1.367017049551D+03 PT94675.500S 2024-03-28T20:32:58.000 -24.75764 -19.26237 -14.41414 -10.43121 -10.43035 -10.30508 -10.29779 -10.29414 -10.27808 -10.26627 -10.25910 -10.25453 -10.25267 -10.25239 -10.25038 -10.24773 -10.23966 -10.23508 -10.22403 -6.73326 -1.33430 -1.33197 -1.24587 -1.24530 -1.24405 -1.24322 -1.17194 -1.01720 -0.92583 -0.91171 -0.84384 -0.82389 -0.79651 -0.79020 -0.77447 -0.74021 -0.72609 -0.71989 -0.68718 -0.67490 -0.65086 -0.63393 -0.61222 -0.60241 -0.59974 -0.59803 -0.59634 -0.58019 -0.56734 -0.56661 -0.55469 -0.53328 -0.52696 -0.51029 -0.50777 -0.50402 -0.48970 -0.48759 -0.48413 -0.48176 -0.48071 -0.47233 -0.46627 -0.45629 -0.45023 -0.44693 -0.44520 -0.44013 -0.43678 -0.43628 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0|6D+1|6D-1|6D+2|6D-2|21 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|34 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|35 F 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0.00991 0.02433 0.02201 1.10447 0.88457 0.18813 0.24868 0.19333 0.75755 0.46163 0.55005 0.48603 0.44093 -0.04906 0.16867 0.36625 0.51613 -0.21207 0.15341 0.00747 0.00785 0.02508 0.01170 0.03827 0.03301 1.10435 0.88474 0.23227 0.23134 0.17857 0.74796 0.52717 0.51757 0.45163 0.45994 0.16838 0.21729 0.37908 0.19209 0.01731 0.15455 0.05371 0.00403 0.01114 0.00497 0.02094 0.01786 1.10445 0.88479 0.23873 0.21275 0.17821 0.75678 0.54210 0.50119 0.45576 0.37998 0.17124 0.04039 0.34700 0.52986 0.09522 -0.00626 0.00761 0.00636 0.01490 0.01863 0.02639 0.03178 1.10440 0.88474 0.23036 0.23437 0.17337 0.75212 0.51877 0.52669 0.44084 0.43166 0.25549 0.16044 0.37373 0.13626 0.07817 0.01827 0.00591 0.00445 0.00393 0.01295 0.02220 0.01643 0.27190 0.49919 0.04997 -0.00542 0.00546 0.01317 0.00655 1.10435 0.88475 0.22811 0.23152 0.18253 0.74657 0.51475 0.52349 0.45823 0.45508 0.19510 0.23062 0.41151 -0.42275 -0.16486 0.06146 0.03097 0.00406 0.00839 0.00679 0.01570 0.02011 0.27303 0.49786 0.03606 -0.05093 0.01391 0.00456 0.00622 0.27356 0.48828 0.05626 -0.01667 0.00877 0.01019 0.00704 1.10438 0.88471 0.23560 0.22920 0.17515 0.75047 0.52636 0.52087 0.44437 0.46580 0.19499 0.20812 0.37196 0.24088 0.10699 0.06544 0.06391 0.00422 0.00788 0.00845 0.01678 0.02226 0.27223 0.49976 0.05062 -0.01597 0.00964 0.00900 0.00631 1.10440 0.88474 0.23709 0.22797 0.17354 0.75174 0.52916 0.51592 0.44135 0.43729 0.14726 0.25107 0.38305 0.18986 0.16983 0.05358 0.01296 0.00375 0.01176 0.00405 0.02159 0.01743 0.27311 0.49866 0.04068 -0.04508 0.00476 0.01339 0.00644 1.10444 0.88467 0.23131 0.23476 0.16851 0.75507 0.52453 0.52439 0.42878 0.45833 0.25425 0.18442 0.36955 -0.33102 0.28235 0.03083 0.03196 0.00410 0.00461 0.01031 0.01965 0.02066 1.10448 0.88464 0.23308 0.23521 0.16132 0.75360 0.53449 0.53964 0.41425 0.47540 0.24579 0.20114 0.35333 0.02015 -0.16163 -0.09814 -0.05215 0.00384 0.00929 0.00911 0.02165 0.01488 0.27365 0.48580 0.03214 -0.05264 0.01427 0.00501 0.00581 1.13160 0.85494 0.16809 0.18301 0.16774 0.60059 0.38321 0.41150 0.37631 0.20096 0.14143 0.20287 0.11543 -0.06194 -0.07549 -0.06212 -0.03281 0.02131 0.02298 0.01575 0.01746 0.02155 1.09531 0.89604 0.26388 0.23197 0.29842 0.83751 0.60673 0.55140 0.66444 0.70224 0.39788 0.30185 0.52600 -0.30128 -0.11503 -0.07110 -0.02031 0.00548 0.00535 0.00684 0.00699 0.01030 1.10436 0.88492 0.20925 0.22386 0.20330 0.73635 0.50207 0.52660 0.49362 0.51202 0.26287 0.35129 0.25574 0.14681 -0.00497 -0.01080 0.00515 0.01697 0.01572 0.01018 0.00666 0.01489 0.27190 0.48754 0.07133 -0.01418 0.00506 0.00502 0.01055 0.27355 0.48621 0.06474 -0.00326 0.00603 0.01032 0.00508 0.27124 0.45952 0.03569 0.03731 0.00937 0.00999 0.00454 1.10435 0.88492 0.21049 0.20690 0.21960 0.73781 0.50479 0.49830 0.52061 0.48488 0.27163 0.27066 0.32590 0.06690 -0.00719 0.01465 -0.00762 0.00840 0.01894 0.01173 0.00876 0.01903 0.27335 0.48150 0.05604 -0.00888 0.00604 0.00984 0.00559 0.27175 0.48238 0.07206 -0.00044 0.00748 0.00439 0.00890 0.27323 0.47848 0.06466 0.00510 0.00693 0.00479 0.00990 1.10549 0.88437 0.14857 0.14969 0.23030 0.81614 0.40248 0.40391 0.54713 0.31907 0.10360 0.10768 0.21869 0.29548 0.05234 0.05746 0.01863 0.03781 0.04478 0.04629 0.04557 0.06264 1.10549 0.88440 0.20107 0.15035 0.17674 0.81602 0.49693 0.40537 0.45210 0.32823 0.18099 0.10695 0.14986 0.26396 0.02109 0.05476 0.03741 0.05154 0.04135 0.04643 0.03719 0.05987 1.07786 0.91680 0.39651 0.36564 0.41393 1.08429 0.79052 0.74349 0.81918 0.89833 0.58274 0.51799 0.60766 -0.10676 0.00633 -0.00387 0.02213 0.00057 0.00055 0.00105 0.00082 0.00156 1.07786 0.91681 0.37737 0.37733 0.42129 1.08486 0.76232 0.76307 0.83047 0.89537 0.53684 0.52865 0.62787 -0.10438 -0.01033 0.01788 0.01771 0.00069 0.00051 0.00053 0.00090 0.00206 1.07786 0.91680 0.42090 0.41454 0.34055 1.08428 0.82921 0.82005 0.70516 0.89980 0.62173 0.61610 0.46219 -0.11974 0.00820 0.01131 -0.01068 0.00195 0.00120 0.00114 0.00015 0.00022 1.07786 0.91680 0.37370 0.37550 0.42683 1.08462 0.75711 0.75955 0.83902 0.89633 0.52915 0.53437 0.63163 -0.10376 0.00271 0.00108 0.01483 0.00073 0.00052 0.00050 0.00082 0.00212 1.07786 0.91680 0.41184 0.37049 0.39366 1.08412 0.81558 0.75217 0.78670 0.90082 0.61216 0.51728 0.57176 -0.11793 0.01501 0.01314 0.00282 0.00064 0.00054 0.00164 0.00088 0.00093 1.07786 0.91680 0.36930 0.40933 0.39745 1.08426 0.74986 0.81140 0.79289 0.89901 0.51681 0.60787 0.57831 -0.10678 0.00862 0.01061 -0.00052 0.00061 0.00153 0.00056 0.00089 0.00104 0.26175 0.53041 0.20474 0.05683 0.00276 0.00634 0.00310 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 C C O C C C C C H C H H C H C H C C H B N C H H H C H H H C C F F F F F F H -0.646485 0.824047 0.058513 1.071328 -0.382099 -0.576887 -0.537845 -0.385549 0.159188 0.273511 0.219292 0.172590 -0.648781 0.168395 -0.569380 0.208052 -0.196473 0.096623 0.235963 0.195625 0.099065 -0.466855 0.162787 0.157309 0.172342 -0.374436 0.176522 0.153478 0.156909 -0.098143 -0.068099 -0.137338 -0.125689 -0.102919 -0.121997 -0.128932 -0.127706 -0.065928 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 13 15 17 18 20 21 22 26 30 31 32 33 34 35 36 37 C C O C C C C C C C C C C B N C C C C F F F F F F -0.646485 0.824047 0.058513 1.071328 -0.382099 -0.417698 -0.537845 -0.166257 0.446100 -0.480386 -0.361328 0.039490 0.096623 0.129697 0.099065 0.025582 0.112474 -0.098143 -0.068099 -0.137338 -0.125689 -0.102919 -0.121997 -0.128932 -0.127706 -1.00000 313.915 -21.967 302.722 11.410 -16.151 159.935 280.317 -7.209 279.248 6.230 -16.505 168.709 -11.0041 -0.0010 -0.0008 -0.0005 7.3698 14.8599 40.9692 52.0617 63.3831 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.4071 51.3682 63.2765 73.5338 75.3841 91.3850 103.2477 112.2964 119.2226 150.8726 158.8369 193.3454 222.9468 254.6567 263.6456 270.8593 281.1323 283.3727 289.7801 306.5907 308.5734 335.0667 347.2222 373.6334 398.4168 483.6100 511.3464 517.4309 523.2506 524.3717 533.8088 557.3865 569.4791 588.5184 594.1783 615.0952 632.0048 658.5630 667.8777 701.8990 714.4984 751.9660 762.1076 774.2728 787.4796 803.9701 808.8806 819.8184 864.9947 882.3654 890.6742 922.9935 928.1584 974.5896 975.8207 992.7627 1002.9212 1023.0381 1038.9175 1067.7577 1080.5154 1092.1302 1094.5547 1103.1817 1103.8262 1129.3583 1162.4334 1179.4636 1182.3313 1191.2853 1229.8433 1231.7008 1255.7250 1267.7287 1280.6275 1291.6848 1304.9565 1339.5325 1352.0991 1387.5198 1394.5992 1441.7482 1453.4563 1471.4883 1484.7734 1490.4092 1509.0399 1516.2335 1530.7096 1536.4583 1554.1452 1644.1070 1664.7965 1668.6630 1687.8407 2484.3781 2954.8036 2973.8548 3084.8298 3099.6074 3131.8368 3176.1033 3185.3148 3191.5184 3202.4204 3205.4669 3206.9063 3224.4024 6.9722 7.9627 12.9915 9.1440 4.9893 6.0302 6.6907 3.5413 11.1795 8.0257 3.6077 6.0027 3.9225 1.7129 9.4052 5.7660 6.1326 4.2737 1.6015 2.3989 8.8727 4.4665 3.8287 3.5312 3.3788 5.0894 9.4859 8.7234 8.7906 17.2872 8.4847 4.4951 3.9529 4.4306 5.7737 5.8683 4.9099 6.7665 7.2568 8.6369 7.3883 1.5991 8.0556 2.8531 1.8772 3.7451 3.5426 3.3984 5.0756 5.4289 1.4401 3.0705 1.4736 3.3374 1.4077 1.3638 2.7697 9.0917 5.0996 8.5415 2.5807 1.6790 1.9020 1.8354 2.0608 1.2523 2.3612 1.4183 1.4556 1.3557 3.0382 3.1156 3.3949 6.0787 2.1289 6.7136 2.8385 2.0646 6.8753 3.9742 3.6825 3.0130 1.1812 2.3862 1.2130 1.0571 1.1262 1.0884 1.1951 2.7163 2.7693 6.9570 7.1449 7.3547 8.7083 1.0889 1.0578 1.0587 1.0749 1.0838 1.1040 1.0860 1.0869 1.0920 1.0968 1.0933 1.0948 1.0922 0.0067 0.0124 0.0306 0.0291 0.0167 0.0297 0.0420 0.0263 0.0936 0.1076 0.0536 0.1322 0.1149 0.0654 0.3852 0.2492 0.2856 0.2022 0.0792 0.1329 0.4978 0.2954 0.2720 0.2904 0.3160 0.7013 1.4614 1.3761 1.4180 2.8006 1.4245 0.8228 0.7553 0.9041 1.2010 1.3081 1.1555 1.7291 1.9072 2.5070 2.2223 0.5328 2.7566 1.0078 0.6859 1.4262 1.3657 1.3457 2.2375 2.4904 0.6731 1.5412 0.7479 1.8677 0.7898 0.7920 1.6414 5.6064 3.2430 5.7376 1.7752 1.1799 1.3426 1.3161 1.4794 0.9410 1.8798 1.1625 1.1988 1.1336 2.7075 2.7849 3.1541 5.7559 2.0571 6.5996 2.8479 2.1827 7.4056 4.5080 4.2198 3.6900 1.4702 3.0441 1.5756 1.3834 1.5111 1.4742 1.6498 3.7780 3.9409 11.0798 11.6672 12.0658 14.6166 3.9599 5.4414 5.5164 6.0266 6.1348 6.3797 6.4545 6.4977 6.5535 6.6274 6.6188 6.6338 6.6904 0.0214 0.3791 0.0697 0.4905 2.6099 1.1171 0.4031 2.5653 0.2148 4.5089 0.7046 0.2321 0.3410 1.0658 0.7809 2.0569 0.6262 0.5947 2.0250 1.5152 0.2712 3.5072 1.9905 1.6072 1.8585 1.8966 0.7754 3.6739 1.2616 1.2966 0.3083 5.6832 1.2784 1.7524 6.8426 3.9524 7.3644 43.8980 27.9392 6.2494 0.2548 35.7526 19.1514 43.6971 81.4873 16.5951 12.2887 12.7946 1.7774 24.9480 0.6875 15.6911 3.9896 184.8149 33.5796 12.0910 273.4155 24.9897 205.2865 428.8822 199.4672 19.0036 77.1348 24.1151 136.7893 2.3592 52.7894 38.6997 29.4196 28.6301 215.2595 10.8790 76.4821 111.3393 12.3189 173.5457 82.6480 2.2038 9.0372 48.0582 77.6142 56.9439 1.1154 37.0805 21.0411 28.1568 3.6194 12.2618 10.7053 6.2752 117.8377 23.3230 13.7982 93.2646 56.3163 158.1060 120.3163 153.5957 43.3390 46.7227 28.2487 6.0502 12.3462 11.0682 37.6177 1.0392 30.2215 14.8882 0.01 0.00 -0.08 0.01 0.01 -0.00 0.00 0.01 -0.07 0.01 0.02 0.08 0.00 0.01 0.02 0.00 0.03 0.22 -0.01 0.01 0.05 -0.01 0.03 0.27 0.01 0.03 0.27 -0.01 0.02 0.19 -0.01 0.04 0.38 -0.02 0.02 0.23 0.01 0.01 -0.02 0.01 0.02 0.03 0.01 -0.00 -0.10 0.01 -0.01 -0.12 0.01 -0.01 -0.15 0.01 -0.01 -0.13 0.01 -0.01 -0.18 0.02 -0.01 -0.08 -0.03 -0.00 -0.06 0.03 0.06 -0.15 0.08 0.16 -0.16 0.04 0.01 -0.26 0.01 0.05 -0.12 -0.05 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