Gaussian 16 GINC-IRENE5900 PENASFRA h_xanthene ES64L-G16RevC.02 9-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 244.9989999999999 0 1 AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11;40/E:(1,2)(3,4);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4;/rA:42nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4NCHHHCHHHHH0HH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;;s29;s29;/rC:-.9806,-2.01,.0139;-.5655,-3.2409,-.5067;.7785,-3.6041,-.5296;1.7624,-2.7293,-.0736;1.4023,-1.4939,.4583;.0411,-1.2188,.5216;-1.3068,-3.9145,-.9254;1.0707,-4.5645,-.9408;2.8054,-3.0127,-.1517;2.3662,-.3994,.9361;-.3414,.0135,1.0326;3.7833,-.6117,.4037;4.4504,.1763,.7616;4.1879,-1.5589,.7666;3.8076,-.6206,-.6889;2.4066,-.393,2.4812;2.7967,-1.3472,2.845;3.058,.4099,2.8381;1.4118,-.2468,2.906;1.7725,.9266,.4489;.3894,1.0379,.5223;2.4676,2.0025,-.095;-.3187,2.1171,.0059;1.7853,3.1267,-.5528;3.547,1.9688,-.1799;.3955,3.187,-.5197;2.3422,3.9585,-.9675;-.1162,4.0505,-.9265;-2.4837,-1.4613,-.018;-1.7591,1.9949,-.0103;-2.3748,2.2349,1.3094;-2.2612,3.2836,1.601;-3.4347,1.9833,1.2483;-1.904,1.5877,2.0462;-2.4285,2.7611,-1.0673;-3.4673,2.431,-1.118;-2.4106,3.8362,-.8655;-1.9458,2.558,-2.023;-2.4036,-.1687,-.613;-2.097,.6464,-.2913;-2.9978,-1.2275,1.0501;-3.208,-1.9768,-.836; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_xanthene.log nprocshared=128 mem=30GB chk=h_xanthene.chk # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym 1/6=300,18=120,19=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 h_xanthene Add virtual bond connecting atoms H40 and H39 Dist= 1.75D+00. The following ModRedundant input section has been read: B 29 39 F B 39 40 F B 30 40 F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 30 31 31 31 35 35 35 39 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 41 42 31 35 40 32 33 34 36 37 38 40 1.3995 1.3883 1.6004 1.3923 1.0857 1.3933 1.0848 1.3924 1.0837 1.3902 1.5347 1.3878 1.5286 1.5457 1.5324 1.3579 1.0927 1.0921 1.093 1.0932 1.0938 1.0915 1.3895 1.3916 1.3903 1.3924 1.0833 1.3896 1.4457 1.3915 1.0836 1.083 1.4252 1.2082 1.2081 1.4759 1.467 1.4184 1.0944 1.0911 1.0878 1.0912 1.0941 1.0898 0.9283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 39 39 41 23 23 31 30 30 30 32 32 33 30 30 30 36 36 37 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 41 42 41 42 42 31 35 35 32 33 34 33 34 34 36 37 38 37 38 38 40 114.769 124.9399 120.2037 121.4585 119.121 119.4 120.8268 119.8144 119.3195 119.9667 119.4613 120.5647 116.4942 126.1048 117.371 126.242 115.9671 117.5333 112.0112 109.3029 105.9487 108.9365 111.6326 108.9267 112.5327 110.5916 110.3812 111.7114 106.8854 108.6446 108.4747 109.7745 110.1685 111.4546 108.6398 108.2209 108.5122 115.9889 126.8532 117.1217 119.6771 116.8149 123.3358 120.5271 120.2809 119.1865 118.4514 116.4892 124.9532 121.1047 119.5859 119.2873 119.2692 120.8728 119.8364 105.4572 116.6403 115.487 102.56 97.93 115.2133 113.0682 114.742 111.6549 110.5348 108.5207 109.1712 109.675 110.168 108.7294 108.0518 111.8915 109.4161 108.7482 108.9399 109.7322 132.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 26 26 22 22 27 27 1 41 42 23 23 23 35 35 35 23 23 23 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 26 26 26 26 39 39 39 31 31 31 31 31 31 35 35 35 35 35 35 3 7 3 7 5 11 5 11 39 41 42 39 41 42 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 31 35 23 28 23 28 40 40 40 32 33 34 32 33 34 36 37 38 36 37 38 -1.4521 -179.7979 175.1377 -3.2081 5.4045 179.3969 -171.361 2.6314 -126.7869 120.188 -19.9057 49.63 -63.3951 156.5112 -2.2001 -179.9052 176.1411 -1.564 2.3635 -176.6597 -179.9202 1.0566 1.1302 -176.815 -179.8575 2.1973 -5.3011 -179.2099 172.8295 -1.0793 16.8636 -103.9651 138.8071 -161.0655 78.1058 -39.122 -128.8323 45.7053 -179.7043 -61.6319 59.1516 -58.6637 59.4088 -179.8078 61.6653 179.7377 -59.4788 62.7536 -177.6501 -57.1341 -59.9301 59.6662 -179.8178 178.087 -62.3168 58.1992 38.9664 -138.7704 161.1519 -16.5849 -78.5134 103.7498 -46.2791 129.1113 1.4295 -173.6456 179.3949 4.3198 177.0618 -2.0755 -0.6525 -179.7898 179.7188 -3.8414 -5.0753 171.3645 -2.1238 179.5979 177.0229 -1.2554 2.0784 -179.6145 -174.0334 4.2737 78.2104 -152.1551 -105.609 24.0255 1.3845 -176.9405 179.6678 1.3429 -74.2077 48.3554 166.4989 67.8497 -171.8422 -53.4836 -63.339 56.9691 175.3277 168.1031 -72.2086 49.6237 -61.569 58.1194 179.9516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00331 0.00389 0.00543 0.00770 0.00803 0.01028 0.01304 0.01367 0.01520 0.01677 0.01950 0.02056 0.02094 0.02157 0.02180 0.02186 0.02190 0.02196 0.02205 0.02214 0.02296 0.02494 0.02773 0.03026 0.03689 0.04725 0.05002 0.05446 0.05449 0.05541 0.05621 0.05666 0.06344 0.06796 0.07304 0.07467 0.07637 0.07716 0.08412 0.11242 0.12237 0.12537 0.15692 0.15951 0.15984 0.15992 0.15994 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16006 0.16025 0.16033 0.16075 0.16161 0.16208 0.17738 0.18785 0.19802 0.20933 0.21250 0.22140 0.22383 0.23121 0.23362 0.23772 0.23898 0.24082 0.24289 0.24627 0.27227 0.28033 0.28410 0.28516 0.29583 0.34280 0.34378 0.34384 0.34450 0.34470 0.34508 0.34581 0.34612 0.34634 0.34686 0.34831 0.34913 0.35154 0.35320 0.35420 0.35565 0.35567 0.35606 0.35655 0.36451 0.37694 0.38029 0.39837 0.42120 0.42509 0.43297 0.44965 0.45925 0.46321 0.46611 0.46936 0.47055 0.47297 0.47605 0.48049 0.80846 1.35543 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -1.11259814e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.64365 2.62192 3.02931 2.63262 2.05165 2.63398 2.05002 2.63197 2.04803 2.62523 2.90220 2.62045 2.88850 2.92043 2.89881 2.56515 2.06500 2.06384 2.06544 2.06586 2.06694 2.06255 2.62461 2.63016 2.62656 2.63186 2.04717 2.62628 2.73268 2.63067 2.04774 2.04646 2.69324 2.28222 2.28396 2.78904 2.77200 2.68029 2.06846 2.06173 2.05481 2.06206 2.06753 2.05986 1.75430 2.00207 2.19726 2.08044 2.11737 2.08079 2.08454 2.11046 2.09045 2.08139 2.09346 2.08471 2.10485 2.02963 2.20647 2.04607 2.20735 2.01884 2.05101 1.95356 1.90918 1.84813 1.90208 1.94743 1.90229 1.95773 1.93027 1.92647 1.94958 1.86588 1.89606 1.89314 1.91605 1.92277 1.94508 1.89591 1.88908 1.89393 2.02320 2.21753 2.04151 2.08641 2.03523 2.15762 2.10235 2.10038 2.08033 2.06400 2.02901 2.18733 2.11574 2.08616 2.08080 2.08090 2.11095 2.09090 1.82590 2.04129 2.01342 1.83078 1.68733 2.00360 1.97772 1.99921 1.94537 1.92885 1.89292 1.90681 1.91436 1.92410 1.89622 1.88559 1.95431 1.91015 1.89788 1.90035 1.91462 2.06494 -0.03315 -3.14116 3.01837 -0.08964 0.11433 3.13491 -2.94369 0.07689 -2.05532 2.21182 -0.22504 0.99253 -1.02351 2.82281 -0.04298 -3.13909 3.06496 -0.03114 0.04834 -3.07388 -3.13850 0.02245 0.02282 -3.06887 -3.13836 0.05313 -0.11028 -3.12890 2.98616 -0.03246 0.28650 -1.82343 2.41219 -2.80478 1.36847 -0.67909 -2.21422 0.81770 -3.13819 -1.07695 1.03086 -1.02414 1.03710 -3.13828 1.07737 3.13861 -1.03677 1.09524 -3.10081 -0.99750 -1.04569 1.04144 -3.13844 3.10843 -1.08762 1.01568 0.68015 -2.41304 2.80977 -0.28342 -1.37203 1.81796 -0.82361 2.22622 0.03185 -3.01120 3.13011 0.08706 3.07776 -0.04642 -0.01498 -3.13917 3.13774 -0.08064 -0.09973 2.96507 -0.04131 3.13445 3.08307 -0.02435 0.03867 -3.13482 -3.01849 0.09120 1.34132 -2.68329 -1.88319 0.37539 0.02898 -3.08108 3.13651 0.02645 -1.47816 0.67998 2.73792 1.19153 -2.99260 -0.92846 -1.09412 1.00494 3.06908 2.94608 -1.24762 0.87933 -1.06257 1.02692 -3.12932 -0.00000 -0.00006 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00007 -0.00000 0.00000 0.00002 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0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -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 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00004 0.00001 -0.00000 0.00004 0.00002 0.00002 0.00006 0.00005 -0.00001 0.00003 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00009 -0.00008 -0.00011 -0.00009 0.00001 0.00001 -0.00001 -0.00001 -0.00008 -0.00009 -0.00007 -0.00012 -0.00012 -0.00013 -0.00015 -0.00015 -0.00016 0.00003 0.00004 0.00003 0.00004 0.00005 0.00004 2.64365 2.62192 3.02931 2.63262 2.05165 2.63399 2.05002 2.63196 2.04803 2.62523 2.90219 2.62044 2.88850 2.92043 2.89882 2.56515 2.06499 2.06384 2.06544 2.06586 2.06694 2.06255 2.62461 2.63016 2.62657 2.63186 2.04717 2.62628 2.73268 2.63068 2.04774 2.04646 2.69324 2.28223 2.28396 2.78906 2.77200 2.68029 2.06845 2.06172 2.05481 2.06205 2.06753 2.05986 1.75430 2.00207 2.19725 2.08044 2.11737 2.08078 2.08455 2.11046 2.09046 2.08139 2.09346 2.08471 2.10485 2.02964 2.20647 2.04607 2.20735 2.01884 2.05101 1.95354 1.90918 1.84814 1.90207 1.94744 1.90230 1.95774 1.93026 1.92647 1.94958 1.86588 1.89606 1.89314 1.91605 1.92277 1.94509 1.89590 1.88908 1.89392 2.02320 2.21754 2.04151 2.08641 2.03522 2.15763 2.10235 2.10039 2.08032 2.06399 2.02901 2.18734 2.11574 2.08615 2.08080 2.08090 2.11096 2.09089 1.82588 2.04130 2.01340 1.83076 1.68737 2.00361 1.97771 1.99923 1.94537 1.92884 1.89291 1.90678 1.91437 1.92412 1.89623 1.88559 1.95431 1.91014 1.89789 1.90035 1.91462 2.06492 -0.03315 -3.14118 3.01834 -0.08968 0.11434 3.13491 -2.94366 0.07692 -2.05530 2.21188 -0.22499 0.99252 -1.02348 2.82283 -0.04298 -3.13909 3.06497 -0.03114 0.04835 -3.07387 -3.13850 0.02246 0.02283 -3.06885 -3.13837 0.05314 -0.11029 -3.12889 2.98613 -0.03247 0.28649 -1.82342 2.41219 -2.80477 1.36850 -0.67908 -2.21421 0.81770 -3.13817 -1.07693 1.03089 -1.02413 1.03711 -3.13826 1.07739 3.13863 -1.03674 1.09522 -3.10083 -0.99753 -1.04568 1.04145 -3.13843 3.10841 -1.08764 1.01566 0.68015 -2.41303 2.80975 -0.28343 -1.37204 1.81796 -0.82359 2.22623 0.03183 -3.01120 3.13008 0.08704 3.07777 -0.04642 -0.01497 -3.13916 3.13777 -0.08063 -0.09972 2.96507 -0.04133 3.13446 3.08307 -0.02434 0.03866 -3.13483 -3.01849 0.09120 1.34123 -2.68336 -1.88329 0.37530 0.02899 -3.08107 3.13650 0.02644 -1.47824 0.67989 2.73785 1.19140 -2.99272 -0.92858 -1.09427 1.00479 3.06893 2.94611 -1.24758 0.87936 -1.06252 1.02697 -3.12928 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000496 0.000074 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.331885e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 30 31 31 31 35 35 35 39 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 41 42 31 35 40 32 33 34 36 37 38 40 1.399 1.3875 1.603 1.3931 1.0857 1.3938 1.0848 1.3928 1.0838 1.3892 1.5358 1.3867 1.5285 1.5454 1.534 1.3574 1.0927 1.0921 1.093 1.0932 1.0938 1.0915 1.3889 1.3918 1.3899 1.3927 1.0833 1.3898 1.4461 1.3921 1.0836 1.0829 1.4252 1.2077 1.2086 1.4759 1.4669 1.4184 1.0946 1.091 1.0874 1.0912 1.0941 1.09 0.9283 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0086|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0058 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 39 39 41 23 23 31 30 30 30 32 32 33 30 30 30 36 36 37 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 41 42 41 42 42 31 35 35 32 33 34 33 34 34 36 37 38 37 38 38 40 114.7102 125.8935 119.2003 121.3164 119.2204 119.4356 120.9204 119.774 119.2551 119.9463 119.4451 120.5991 116.2894 126.4216 117.2311 126.4719 115.6711 117.5141 111.9307 109.3882 105.8902 108.9809 111.5794 108.9931 112.1698 110.5964 110.3786 111.7027 106.9068 108.6362 108.4692 109.7814 110.1664 111.4448 108.6274 108.2365 108.5139 115.9207 127.0553 116.97 119.5422 116.6098 123.6225 120.4556 120.343 119.194 118.2583 116.2536 125.3245 121.2227 119.5279 119.2208 119.2266 120.9487 119.7995 104.6163 116.9575 115.3603 104.896 96.6768 114.7976 113.3151 114.5463 111.4616 110.515 108.4561 109.2523 109.6846 110.2425 108.6455 108.0363 111.9736 109.4437 108.7407 108.882 109.6997 118.3123 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 26 26 22 22 27 27 1 41 42 23 23 23 35 35 35 23 23 23 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 26 26 26 26 39 39 39 31 31 31 31 31 31 35 35 35 35 35 3 7 3 7 5 11 5 11 39 41 42 39 41 42 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 31 35 23 28 23 28 40 40 40 32 33 34 32 33 34 36 37 38 36 37 -1.8993 -179.9755 172.9401 -5.136 6.5504 179.6174 -168.6612 4.4057 -117.7611 126.7282 -12.8939 56.8677 -58.643 161.7349 -2.4627 -179.8563 175.6094 -1.7843 2.7699 -176.1206 -179.8231 1.2864 1.3076 -175.8334 -179.8149 3.0441 -6.3187 -179.2725 171.0942 -1.8596 16.4153 -104.475 138.2081 -160.7019 78.4078 -38.9091 -126.8656 46.851 -179.8052 -61.7048 59.0639 -58.6792 59.4212 -179.81 61.7285 179.8289 -59.4023 62.7529 -177.6631 -57.1527 -59.9138 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 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 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 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 5 No pseudopotential on this center. 30 7 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 42 42 42 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 0 0 0 0 244.9989999999999 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.362770 -0.333771 -0.320580 -0.309757 -0.301378 0.034707 0.035969 0.044121 0.047020 0.050016 1.196098 1.266894 1.335755 1.299820 1.397869 0.740197 0.687536 0.148689 0.941020 0.266429 8.121610933870D+02 2.1376 6.7307 -0.6494 7.0917 -115.3900 -111.1963 -123.6871 -15.6740 1.4711 -1.6894 1.3678 5.5615 -6.9293 -15.6740 1.4711 -1.6894 -74.5135 -1.2101 -85.5971 -45.4078 29.6968 -27.9385 -44.0701 -3.9748 -56.4616 -3.2970 -2961.7906 -3214.2137 -774.3594 74.8558 -186.7014 117.6280 27.1127 -190.2280 32.2790 -995.5696 -630.5290 -701.4565 -3.2740 -78.3978 41.3087 0 -815.7690007 3.994E-9 0.001489 1.0169172,4.1348383,-5.1517555,-11.6532232,1.0937589,-1.2560532 C01 [X(C17H22B1N1O1)] 0.8409801 2.6480444 -0.2554758 0.000001746 -0.000003065 -0.000001967 -0.000000784 0.000001800 -0.000000543 0.000000916 -0.000000111 -0.000000268 0.000000732 0.000002280 0.000002232 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AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11;40/E:(1,2)(3,4);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4;/rA:42nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4NCHHHCHHHHH0HH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;;s29;s29;/rC:-.9851,-1.975,.0275;-.5866,-3.2071,-.5018;.7536,-3.5869,-.5225;1.7489,-2.7271,-.0613;1.4037,-1.4921,.4823;.0456,-1.2087,.5526;-1.3346,-3.8658,-.9324;1.0349,-4.5474,-.9411;2.7886,-3.0211,-.1466;2.3749,-.3983,.9503;-.3261,.0207,1.0753;3.7857,-.6153,.4033;4.4585,.172,.752;4.1918,-1.5628,.7639;3.7981,-.6267,-.6895;2.4307,-.3883,2.4947;2.8224,-1.3424,2.857;3.0875,.4139,2.8431;1.4405,-.2386,2.9288;1.7791,.9288,.4636;.3973,1.0412,.5484;2.4663,2.0007,-.0984;-.3222,2.1054,.0178;1.7749,3.1163,-.5642;3.545,1.9699,-.1934;.3844,3.1711,-.5266;2.3256,3.9453,-.993;-.1321,4.0256,-.9462;-2.4639,-1.3594,-.0348;-1.7605,1.9568,-.0056;-2.3906,2.1644,1.3128;-2.3061,3.2122,1.6176;-3.4432,1.8866,1.24;-1.9107,1.5196,2.0451;-2.4363,2.7319,-1.0516;-3.4725,2.3943,-1.106;-2.427,3.8047,-.8367;-1.9535,2.5451,-2.0108;-2.3221,-.159,-.7899;-2.0608,.6128,-.345;-2.9567,-1.0117,1.0114;-3.2238,-1.9138,-.7937; Gaussian 16 GINC-IRENE5900 PENASFRA h_xanthene ES64L-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 0 0 0 0 244.9989999999999 AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11;40/E:(1,2)(3,4);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4;/rA:42nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4NCHHHCHHHHH0HH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;;s29;s29;/rC:-.9851,-1.975,.0275;-.5866,-3.2071,-.5018;.7536,-3.5869,-.5225;1.7489,-2.7271,-.0613;1.4037,-1.4921,.4823;.0456,-1.2087,.5526;-1.3346,-3.8658,-.9324;1.0349,-4.5474,-.9411;2.7886,-3.0211,-.1466;2.3749,-.3983,.9503;-.3261,.0207,1.0753;3.7857,-.6153,.4033;4.4585,.172,.752;4.1918,-1.5628,.7639;3.7981,-.6267,-.6895;2.4307,-.3883,2.4947;2.8224,-1.3424,2.857;3.0875,.4139,2.8431;1.4405,-.2386,2.9288;1.7791,.9288,.4636;.3973,1.0412,.5484;2.4663,2.0007,-.0984;-.3222,2.1054,.0178;1.7749,3.1163,-.5642;3.545,1.9699,-.1934;.3844,3.1711,-.5266;2.3256,3.9453,-.993;-.1321,4.0255,-.9462;-2.4639,-1.3594,-.0348;-1.7605,1.9568,-.0056;-2.3906,2.1644,1.3128;-2.3061,3.2122,1.6176;-3.4432,1.8866,1.24;-1.9107,1.5196,2.0451;-2.4363,2.7319,-1.0516;-3.4725,2.3943,-1.106;-2.427,3.8047,-.8367;-1.9535,2.5451,-2.0108;-2.3221,-.159,-.7899;-2.0608,.6128,-.345;-2.9567,-1.0117,1.0114;-3.2238,-1.9138,-.7937; h_xanthene Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 30 31 31 31 35 35 35 39 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 41 42 31 35 40 32 33 34 36 37 38 40 1.399 1.3875 1.603 1.3931 1.0857 1.3938 1.0848 1.3928 1.0838 1.3892 1.5358 1.3867 1.5285 1.5454 1.534 1.3574 1.0927 1.0921 1.093 1.0932 1.0938 1.0915 1.3889 1.3918 1.3899 1.3927 1.0833 1.3898 1.4461 1.3921 1.0836 1.0829 1.4252 1.2077 1.2086 1.4759 1.4669 1.4184 1.0946 1.091 1.0874 1.0912 1.0941 1.09 0.9283 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 39 39 41 23 23 31 30 30 30 32 32 33 30 30 30 36 36 37 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 41 42 41 42 42 31 35 35 32 33 34 33 34 34 36 37 38 37 38 38 40 114.7102 125.8935 119.2003 121.3164 119.2204 119.4356 120.9204 119.774 119.2551 119.9463 119.4451 120.5991 116.2894 126.4216 117.2311 126.4719 115.6711 117.5141 111.9307 109.3882 105.8902 108.9809 111.5794 108.9931 112.1698 110.5964 110.3786 111.7027 106.9068 108.6362 108.4692 109.7814 110.1664 111.4448 108.6274 108.2365 108.5139 115.9207 127.0553 116.97 119.5422 116.6098 123.6225 120.4556 120.343 119.194 118.2583 116.2536 125.3245 121.2227 119.5279 119.2208 119.2266 120.9487 119.7995 104.6163 116.9575 115.3603 104.896 96.6768 114.7976 113.3151 114.5463 111.4616 110.515 108.4561 109.2523 109.6846 110.2425 108.6455 108.0363 111.9736 109.4437 108.7407 108.882 109.6997 118.3123 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 26 26 22 22 27 27 1 41 42 23 23 23 35 35 35 23 23 23 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 26 26 26 26 39 39 39 31 31 31 31 31 31 35 35 35 35 35 35 3 7 3 7 5 11 5 11 39 41 42 39 41 42 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 31 35 23 28 23 28 40 40 40 32 33 34 32 33 34 36 37 38 36 37 38 -1.8993 -179.9755 172.9401 -5.136 6.5504 179.6174 -168.6612 4.4057 -117.7611 126.7282 -12.8939 56.8677 -58.643 161.7349 -2.4627 -179.8563 175.6094 -1.7843 2.7699 -176.1206 -179.8231 1.2864 1.3076 -175.8334 -179.8149 3.0441 -6.3187 -179.2725 171.0942 -1.8596 16.4153 -104.475 138.2081 -160.7019 78.4078 -38.9091 -126.8656 46.851 -179.8052 -61.7048 59.0639 -58.6792 59.4212 -179.81 61.7285 179.8289 -59.4023 62.7529 -177.6631 -57.1527 -59.9138 59.6702 -179.8194 178.0997 -62.3163 58.1941 38.9698 -138.2569 160.9878 -16.239 -78.6117 104.1615 -47.1895 127.553 1.825 -172.5288 179.342 4.9882 176.3429 -2.6595 -0.8585 -179.8609 179.7794 -4.6203 -5.7142 169.8861 -2.3668 179.5909 176.647 -1.3953 2.2159 -179.6121 -172.9468 5.2252 76.852 -153.741 -107.8986 21.5084 1.6605 -176.533 179.7087 1.5152 -84.6922 38.9601 156.8713 68.2694 -171.4634 -53.1967 -62.6885 57.5787 175.8454 168.7981 -71.4832 50.3817 -60.8805 58.8381 -179.297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00269 0.00314 0.00323 0.00438 0.00520 0.00681 0.00917 0.01208 0.01425 0.01548 0.01762 0.01790 0.01844 0.01963 0.02004 0.02204 0.02214 0.02370 0.02408 0.02483 0.02654 0.02900 0.02903 0.03023 0.03048 0.03575 0.04019 0.04479 0.04545 0.04592 0.04640 0.04726 0.04785 0.05547 0.05824 0.06076 0.06146 0.06162 0.06219 0.06883 0.07523 0.08580 0.10746 0.11280 0.11457 0.11968 0.12093 0.12279 0.12308 0.12407 0.12479 0.12848 0.13512 0.14136 0.15004 0.15079 0.15606 0.15790 0.15901 0.16586 0.16905 0.17300 0.17668 0.18310 0.18634 0.19032 0.19137 0.19406 0.19611 0.20097 0.20360 0.20932 0.21759 0.22130 0.22479 0.23323 0.25097 0.26314 0.27464 0.27813 0.28568 0.31070 0.32126 0.33155 0.33316 0.33766 0.33947 0.33976 0.34031 0.34101 0.34141 0.34584 0.34627 0.34765 0.34788 0.35141 0.35591 0.35726 0.35828 0.36137 0.36263 0.36496 0.36542 0.36866 0.37115 0.38140 0.40114 0.41669 0.44107 0.45532 0.47087 0.47262 0.47916 0.50806 0.51531 0.86288 1.33310 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 75.00 degrees. 1 2 1 0.00008418 0.00000001 0.00000000 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.64365 2.62192 3.02931 2.63262 2.05165 2.63398 2.05002 2.63197 2.04803 2.62523 2.90220 2.62045 2.88850 2.92043 2.89881 2.56515 2.06500 2.06384 2.06544 2.06586 2.06694 2.06255 2.62461 2.63016 2.62656 2.63186 2.04717 2.62628 2.73268 2.63067 2.04774 2.04646 2.69324 2.28222 2.28396 2.78904 2.77200 2.68029 2.06846 2.06173 2.05481 2.06206 2.06753 2.05986 1.75430 2.00207 2.19726 2.08044 2.11737 2.08079 2.08454 2.11046 2.09045 2.08139 2.09346 2.08471 2.10485 2.02963 2.20647 2.04607 2.20735 2.01884 2.05101 1.95356 1.90918 1.84813 1.90208 1.94743 1.90229 1.95773 1.93027 1.92647 1.94958 1.86588 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-0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 -0.00001 0.00004 0.00003 0.00001 0.00004 0.00005 -0.00003 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 0.00004 0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00008 -0.00007 -0.00009 -0.00007 0.00001 0.00002 -0.00001 -0.00000 -0.00009 -0.00010 -0.00008 -0.00021 -0.00020 -0.00021 -0.00023 -0.00023 -0.00023 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 2.64364 2.62192 3.02931 2.63262 2.05165 2.63398 2.05002 2.63196 2.04803 2.62523 2.90220 2.62043 2.88850 2.92043 2.89882 2.56514 2.06499 2.06384 2.06544 2.06586 2.06694 2.06255 2.62460 2.63016 2.62658 2.63185 2.04717 2.62627 2.73268 2.63068 2.04774 2.04646 2.69324 2.28224 2.28396 2.78907 2.77200 2.68029 2.06845 2.06172 2.05481 2.06205 2.06753 2.05986 1.75430 2.00208 2.19725 2.08044 2.11737 2.08078 2.08455 2.11046 2.09046 2.08139 2.09346 2.08471 2.10485 2.02964 2.20647 2.04606 2.20734 2.01884 2.05102 1.95355 1.90918 1.84814 1.90207 1.94744 1.90229 1.95775 1.93027 1.92647 1.94958 1.86588 1.89606 1.89314 1.91605 1.92277 1.94509 1.89590 1.88908 1.89392 2.02320 2.21754 2.04151 2.08641 2.03521 2.15763 2.10235 2.10038 2.08033 2.06399 2.02900 2.18734 2.11574 2.08615 2.08080 2.08090 2.11096 2.09088 1.82587 2.04130 2.01340 1.83076 1.68738 2.00360 1.97770 1.99923 1.94538 1.92883 1.89291 1.90678 1.91437 1.92412 1.89624 1.88559 1.95431 1.91014 1.89789 1.90035 1.91462 2.06493 -0.03315 -3.14117 3.01834 -0.08968 0.11434 3.13491 -2.94365 0.07692 -2.05531 2.21187 -0.22500 0.99250 -1.02351 2.82282 -0.04298 -3.13909 3.06496 -0.03114 0.04835 -3.07388 -3.13850 0.02246 0.02283 -3.06886 -3.13836 0.05314 -0.11029 -3.12889 2.98614 -0.03246 0.28650 -1.82342 2.41220 -2.80477 1.36849 -0.67908 -2.21423 0.81768 -3.13818 -1.07693 1.03088 -1.02414 1.03711 -3.13826 1.07738 3.13862 -1.03675 1.09523 -3.10082 -0.99752 -1.04569 1.04144 -3.13844 3.10842 -1.08763 1.01567 0.68015 -2.41305 2.80976 -0.28344 -1.37204 1.81794 -0.82357 2.22625 0.03183 -3.01121 3.13009 0.08705 3.07779 -0.04640 -0.01497 -3.13916 3.13776 -0.08063 -0.09973 2.96507 -0.04132 3.13446 3.08307 -0.02434 0.03867 -3.13484 -3.01850 0.09119 1.34124 -2.68336 -1.88327 0.37532 0.02899 -3.08106 3.13650 0.02645 -1.47825 0.67988 2.73784 1.19132 -2.99280 -0.92867 -1.09435 1.00471 3.06885 2.94609 -1.24760 0.87934 -1.06255 1.02694 -3.12931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000615 0.000084 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.618296e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 30 31 31 31 35 35 35 39 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 41 42 31 35 40 32 33 34 36 37 38 40 1.399 1.3875 1.603 1.3931 1.0857 1.3938 1.0848 1.3928 1.0838 1.3892 1.5358 1.3867 1.5285 1.5454 1.534 1.3574 1.0927 1.0921 1.093 1.0932 1.0938 1.0915 1.3889 1.3918 1.3899 1.3927 1.0833 1.3898 1.4461 1.3921 1.0836 1.0829 1.4252 1.2077 1.2086 1.4759 1.4669 1.4184 1.0946 1.091 1.0874 1.0912 1.0941 1.09 0.9283 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0086|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0058 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 39 39 41 23 23 31 30 30 30 32 32 33 30 30 30 36 36 37 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 41 42 41 42 42 31 35 35 32 33 34 33 34 34 36 37 38 37 38 38 40 114.7102 125.8935 119.2003 121.3164 119.2204 119.4356 120.9204 119.774 119.2551 119.9463 119.4451 120.5991 116.2894 126.4216 117.2311 126.4719 115.6711 117.5141 111.9307 109.3882 105.8902 108.9809 111.5794 108.9931 112.1698 110.5964 110.3786 111.7027 106.9068 108.6362 108.4692 109.7814 110.1664 111.4448 108.6274 108.2365 108.5139 115.9207 127.0553 116.97 119.5422 116.6098 123.6225 120.4556 120.343 119.194 118.2583 116.2536 125.3245 121.2227 119.5279 119.2208 119.2266 120.9487 119.7995 104.6163 116.9575 115.3603 104.896 96.6768 114.7976 113.3151 114.5463 111.4616 110.515 108.4561 109.2523 109.6846 110.2425 108.6455 108.0363 111.9736 109.4437 108.7407 108.882 109.6997 118.3123 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 26 26 22 22 27 27 1 41 42 23 23 23 35 35 35 23 23 23 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 26 26 26 26 39 39 39 31 31 31 31 31 31 35 35 35 35 35 3 7 3 7 5 11 5 11 39 41 42 39 41 42 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 31 35 23 28 23 28 40 40 40 32 33 34 32 33 34 36 37 38 36 37 -1.8993 -179.9755 172.9401 -5.136 6.5504 179.6174 -168.6612 4.4057 -117.7611 126.7282 -12.8939 56.8677 -58.643 161.7349 -2.4627 -179.8563 175.6094 -1.7843 2.7699 -176.1206 -179.8231 1.2864 1.3076 -175.8334 -179.8149 3.0441 -6.3187 -179.2725 171.0942 -1.8596 16.4153 -104.475 138.2081 -160.7019 78.4078 -38.9091 -126.8656 46.851 -179.8052 -61.7048 59.0639 -58.6792 59.4212 -179.81 61.7285 179.8289 -59.4023 62.7529 -177.6631 -57.1527 -59.9138 59.6702 -179.8194 178.0997 -62.3163 58.1941 38.9698 -138.2569 160.9878 -16.239 -78.6117 104.1615 -47.1895 127.553 1.825 -172.5288 179.342 4.9882 176.3429 -2.6595 -0.8585 -179.8609 179.7794 -4.6203 -5.7142 169.8861 -2.3668 179.5909 176.647 -1.3953 2.2159 -179.6121 -172.9468 5.2252 76.852 -153.741 -107.8986 21.5084 1.6605 -176.533 179.7087 1.5152 -84.6922 38.9601 156.8713 68.2694 -171.4634 -53.1967 -62.6885 57.5787 175.8454 168.7981 -71.4832 50.3817 -60.8805 58.8381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.398957 0.000000 2.433890 1.393121 0.000000 2.836935 2.424696 1.393844 0.000000 2.479204 2.805577 2.412632 1.392778 0.000000 1.387459 2.346254 2.704267 2.362979 1.389214 0.000000 2.149112 1.085684 2.146184 3.400495 3.890264 3.342135 0.000000 3.411121 2.149088 1.084823 2.144187 3.390742 3.789021 2.465553 0.000000 3.919798 3.398880 2.145357 1.083770 2.156639 3.361188 4.281469 2.456859 0.000000 3.824554 4.332300 3.868518 2.615032 1.535780 2.498210 5.415577 4.752708 2.872861 0.000000 2.348379 3.601938 4.090717 3.626016 2.373326 1.386685 4.489170 5.175516 4.521826 2.736251 0.000000 4.974926 5.162703 4.345262 2.970487 2.539393 3.789838 6.210193 4.983535 2.661675 1.528528 4.214619 0.000000 5.896323 6.200266 5.429573 4.050657 3.489025 4.628181 7.259489 6.071270 3.713769 2.169254 4.797910 1.092749 0.000000 5.245177 5.209465 4.192017 2.829117 2.803115 4.166685 6.222651 4.666968 2.219139 2.166052 4.797519 1.092138 1.755279 0.000000 5.021018 5.091098 4.249669 3.000883 2.802657 3.995389 6.074088 4.803129 2.654597 2.183252 4.532462 1.092982 1.775399 1.773043 0.000000 4.502438 5.101837 4.706139 3.530970 2.514508 3.183353 6.165640 5.572388 3.746514 1.545424 3.127595 2.502274 2.731839 2.734380 3.473612 0.000000 4.785664 5.136091 4.553989 3.403781 2.770212 3.610933 6.164971 5.281354 3.441031 2.174162 3.865938 2.734433 3.066180 2.510969 3.747270 1.093207 0.000000 5.497306 6.148122 5.725530 4.482543 3.470074 4.139202 7.219777 6.568759 4.563693 2.179490 3.864274 2.738492 2.512157 3.074133 3.750667 1.093778 1.776320 0.000000 4.161201 4.968884 4.857426 3.902293 2.749140 2.921164 5.980466 5.805718 4.360901 2.193851 2.573596 3.466924 3.743686 3.742980 4.336006 1.091455 1.770076 1.773634 0.000000 4.032685 4.861494 4.734528 3.693472 2.449851 2.753530 5.884842 5.702237 4.122248 1.533985 2.372915 2.532638 2.799114 3.481312 2.797468 2.506896 3.460511 2.763894 2.748525 0.000000 3.358571 4.485485 4.763789 4.049520 2.726693 2.277296 5.410272 5.818746 4.764804 2.478853 1.357420 3.774367 4.158089 4.607100 3.984929 3.156894 4.110008 3.591124 2.896940 1.388881 0.000000 5.266300 6.050151 5.859588 4.782032 3.696710 4.072370 7.039714 6.755466 5.032338 2.619798 3.618817 2.972514 2.834768 4.052104 3.004398 3.525994 4.476344 3.399454 3.902633 1.391819 2.370556 0.000000 4.133927 5.344449 5.818271 5.258235 4.017064 3.377120 6.130500 6.857198 5.998761 3.796454 2.337652 4.942241 5.208852 5.864224 4.994194 4.464547 5.462362 4.740251 4.132260 2.449223 1.389918 2.792912 0.000000 5.821475 6.750349 6.780777 5.865099 4.740312 4.790018 7.652105 7.708604 6.234586 3.873834 4.084809 4.347922 4.195573 5.431377 4.256718 4.697789 5.716853 4.542653 4.854723 2.416999 2.727955 1.392722 2.399721 0.000000 6.011035 6.630751 6.227249 5.030401 4.126351 4.786051 7.642734 7.023861 5.048199 2.878443 4.516064 2.664054 2.227209 3.716834 2.655683 3.745459 4.560535 3.442480 4.365119 2.152698 3.364589 1.083313 3.875362 2.141282 0.000000 5.354017 6.451831 6.768170 6.071876 4.878800 4.523594 7.255214 7.756986 6.653437 4.345639 3.605075 5.174025 5.217999 6.210647 5.109182 5.097546 6.145309 5.124838 4.968032 2.820255 2.385876 2.426440 1.389768 1.392093 3.397562 0.000000 6.859420 7.738165 7.708874 6.761735 5.708861 5.843903 8.626303 8.590333 7.032848 4.758734 5.168373 4.988019 4.672418 6.075242 4.812858 5.563688 6.559646 5.269398 5.802448 3.394058 3.811502 2.145107 3.378998 1.083616 2.455294 2.141255 0.000000 6.138604 7.260581 7.675542 7.065361 5.902838 5.447530 7.982457 8.652004 7.669715 5.426990 4.490333 6.221510 6.229469 7.269800 6.095554 6.155396 7.211643 6.145557 5.972515 3.902545 3.379377 3.401503 2.156898 2.146880 4.279393 1.082941 2.459409 0.000000 1.603040 2.675141 3.943589 4.429322 3.904285 2.581656 2.891900 4.819353 5.510142 5.030734 2.776138 6.308899 7.133226 6.706490 6.338567 5.594476 6.025555 6.499611 5.028234 4.846287 3.780147 5.966616 4.073592 6.187044 6.871358 5.374022 7.210835 5.938452 0.000000 4.007631 5.318834 6.109028 5.852964 4.705810 3.686943 5.911219 7.140950 6.744799 4.854025 2.640836 6.127156 6.514144 6.957636 6.167625 5.414431 6.330971 5.830777 4.865801 3.715511 2.408557 4.227995 1.446071 3.762378 5.308790 2.519251 4.650256 2.795753 3.390040 0.000000 4.556516 5.949799 6.806756 6.553635 5.334472 4.229735 6.520649 7.865240 7.472799 5.423046 2.985608 6.833759 7.155005 7.584295 7.078117 5.581929 6.469750 5.951128 4.802421 4.431039 3.101370 5.060439 2.441067 4.667018 6.126836 3.478185 5.543550 3.697010 3.773345 1.475895 0.000000 5.583984 6.975436 7.756965 7.384926 6.097730 5.119509 7.585833 8.827292 8.241487 5.949226 3.794757 7.296151 7.466678 8.108783 7.571095 6.014128 6.970079 6.198629 5.259676 4.820194 3.628357 5.214234 2.778528 4.628608 6.249667 3.440653 5.367029 3.458429 4.863648 2.123365 1.094581 0.000000 4.735429 6.094246 7.118908 7.066622 5.956692 4.714315 6.500422 8.136744 8.052484 6.257416 3.636565 7.695172 8.100245 8.391535 7.904178 6.422715 7.231744 6.883917 5.587346 5.365825 3.992820 6.060241 3.358905 5.656520 7.134175 4.407004 6.519472 4.507578 3.622229 2.094782 1.091019 1.786883 0.000000 4.140000 5.530076 6.306174 5.988647 4.743220 3.674001 6.180598 7.375806 6.892349 4.821177 2.387048 6.300939 6.637357 6.955811 6.683957 4.763374 5.590388 5.180872 3.886221 4.057655 2.792134 4.897377 2.641311 4.789763 5.914252 3.822150 5.749793 4.288466 3.594519 2.102126 1.087360 1.789991 1.769531 0.000000 5.042398 6.244698 7.098127 6.949653 5.911088 4.925621 6.690142 8.065350 7.824023 6.078981 4.040710 7.213426 7.572565 8.103852 7.090798 6.782261 7.715622 7.145207 6.300523 4.828708 3.667137 5.047646 2.450567 4.256721 6.090419 2.902571 4.914398 2.644644 4.215824 1.466880 2.431918 2.715164 2.641945 3.366780 0.000000 5.153948 6.330069 7.346811 7.388067 6.434645 5.301857 6.617382 8.278341 8.333542 6.798532 4.504677 8.001064 8.443413 8.825928 7.884281 7.453565 8.324320 7.908947 6.881093 5.673679 4.420832 6.036537 3.357186 5.324519 7.089333 3.976824 6.003032 3.720921 4.031726 2.081735 2.659686 3.073736 2.400569 3.624074 1.091193 0.000000 6.019197 7.257049 8.052991 7.791235 6.668568 5.760018 7.748461 9.041704 8.617950 6.626985 4.731595 7.724682 7.945399 8.670642 7.642677 7.230198 8.227495 7.446313 6.744193 5.258550 4.187114 5.267217 2.836817 4.266605 6.280510 2.898514 4.757214 2.308116 5.226059 2.133029 2.704098 2.527699 3.004113 3.713870 1.094091 1.776198 0.000000 5.052149 6.101976 6.866256 6.730894 5.812554 4.965755 6.530372 7.770348 7.546201 6.013957 4.306447 6.982447 7.374160 7.895506 6.699815 6.937263 7.849696 7.315363 6.608171 4.761046 3.786535 4.846498 2.640002 4.039841 5.819601 2.839150 4.615983 2.577405 4.405658 2.098672 3.373759 3.706061 3.636053 4.183767 1.090032 1.774463 1.785842 0.000000 2.398742 3.519449 4.613305 4.868226 4.156658 2.917228 3.838783 5.527278 5.892763 5.014789 2.737765 6.239959 6.961561 6.842230 6.138886 5.781892 6.416094 6.541486 5.290757 4.424271 3.259901 5.298223 3.127187 5.250168 6.269844 4.299331 6.203802 4.725561 1.425199 2.325271 3.134280 4.142618 3.092188 3.320236 2.904945 2.818231 3.965292 2.989722 0.000000 2.827088 4.097484 5.058611 5.074320 4.137333 2.925754 4.574918 6.046949 6.063005 4.730278 2.318792 6.020690 6.625544 6.712456 5.998427 5.407296 6.157954 6.058720 4.868373 3.936737 2.650275 4.741449 2.319935 4.585668 5.769686 3.543609 5.546671 3.965907 2.036661 1.418350 2.294440 3.266383 2.458871 2.560733 2.265201 2.397106 3.250262 2.553513 0.928333 0.000000 2.404904 3.567551 4.769862 5.122159 4.418658 3.043530 3.815236 5.678650 6.195737 5.367190 2.826627 6.781354 7.513559 7.174003 6.976322 5.622528 6.075647 6.474573 4.858944 5.147149 3.959611 6.302004 4.200499 6.473913 7.253535 5.569983 7.516106 6.097906 1.207701 3.358114 3.240122 4.316486 2.947647 2.927430 4.305954 4.043543 5.185879 4.773996 2.091569 2.298135 0.000000 2.385408 2.951763 4.323509 5.091763 4.818748 3.605328 2.720086 5.009414 6.147634 6.056767 3.953738 7.228537 8.109081 7.585536 7.139646 6.716700 7.085930 7.647056 6.198290 5.889806 4.862726 6.941464 5.023121 7.095229 7.826890 6.240773 8.072436 6.697614 1.208621 4.212331 4.665054 5.738708 4.315896 4.644471 4.719041 4.326543 5.773875 4.793406 1.972944 2.817359 2.035609 0.000000 0.4855153 0.3489826 0.2375425 1 -815.769000721 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 3.71D-14 1.00D-09 XBig12= 1.26D+02 2.96D+00. AX will form 62 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 3.71D-14 1.00D-09 XBig12= 1.43D+01 3.81D-01. 126 vectors produced by pass 2 Test12= 3.71D-14 1.00D-09 XBig12= 3.39D-01 5.10D-02. 126 vectors produced by pass 3 Test12= 3.71D-14 1.00D-09 XBig12= 3.07D-03 4.27D-03. 126 vectors produced by pass 4 Test12= 3.71D-14 1.00D-09 XBig12= 2.60D-05 3.93D-04. 126 vectors produced by pass 5 Test12= 3.71D-14 1.00D-09 XBig12= 1.82D-07 4.22D-05. 124 vectors produced by pass 6 Test12= 3.71D-14 1.00D-09 XBig12= 1.25D-09 3.39D-06. 45 vectors produced by pass 7 Test12= 3.71D-14 1.00D-09 XBig12= 7.45D-12 1.83D-07. 3 vectors produced by pass 8 Test12= 3.71D-14 1.00D-09 XBig12= 4.36D-14 1.25D-08. 1 vectors produced by pass 9 Test12= 3.71D-14 1.00D-09 XBig12= 1.92D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 929 with 129 vectors. Isotropic polarizability for W= 0.000000 260.99 Bohr**3. 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H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10447 0.88469 0.24000 0.22103 0.17061 0.75609 0.55356 0.50882 0.42917 0.47664 0.19975 0.19636 0.31773 -0.28752 -0.08809 -0.05772 -0.10858 0.00652 0.01177 0.00861 0.01219 0.01850 1.10444 0.88470 0.23292 0.22293 0.17878 0.75594 0.52557 0.51066 0.44525 0.46331 0.19555 0.23969 0.35264 -0.07369 0.19823 0.01771 0.02298 0.00497 0.01089 0.00767 0.01553 0.02086 1.10440 0.88473 0.23723 0.22012 0.18104 0.75318 0.53072 0.50534 0.45103 0.44210 0.16029 0.26781 0.34936 0.30938 0.08237 0.09331 0.05314 0.00453 0.01211 0.00599 0.01840 0.01728 1.10440 0.88471 0.23219 0.22426 0.18253 0.75296 0.52227 0.51186 0.45335 0.46745 0.24822 0.19818 0.34461 -0.22004 0.11422 -0.01353 0.09324 0.00772 0.00625 0.00985 0.01940 0.01521 1.10439 0.88473 0.22885 0.22231 0.18631 0.75269 0.52061 0.51181 0.46236 0.38118 0.16232 0.23081 0.32329 -0.28709 -0.16934 0.03673 0.08992 0.00766 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-0.00218 0.00578 0.01107 0.00568 0.27146 0.47311 0.03770 0.00527 0.00433 0.00466 0.01278 1.10431 0.88486 0.22101 0.21944 0.20234 0.73623 0.51894 0.51584 0.48649 0.47771 0.35047 0.34575 0.22041 0.35772 0.03126 0.06415 0.03132 0.01098 0.00917 0.00821 0.00736 0.00872 0.27146 0.48023 0.04246 -0.00415 0.00590 0.01094 0.00519 0.27168 0.48235 0.04634 -0.00675 0.00770 0.00913 0.00514 0.27185 0.47248 0.03794 -0.00680 0.01205 0.00509 0.00549 1.10442 0.88469 0.23219 0.21996 0.18395 0.75641 0.52445 0.51161 0.45654 0.38229 0.17581 0.21478 0.32567 0.18153 -0.34124 -0.23557 0.11546 0.00802 0.01123 0.00969 0.02354 0.01600 1.10449 0.88457 0.23867 0.20372 0.18762 0.76050 0.52980 0.48523 0.46786 0.40366 0.13187 0.10995 0.27136 0.04741 -0.00917 0.22117 0.11516 0.01467 0.01905 0.01980 0.03151 0.03592 1.10440 0.88468 0.23265 0.22501 0.18105 0.75395 0.52397 0.51359 0.45040 0.47474 0.24816 0.18883 0.33663 -0.49349 0.05876 -0.04193 0.11403 0.00768 0.00614 0.01010 0.02014 0.01436 1.10440 0.88469 0.19874 0.23619 0.20037 0.75066 0.47917 0.53228 0.48834 0.39438 0.01184 0.18197 0.37920 -0.27744 -0.03733 0.22950 -0.09857 0.01042 0.01345 0.01004 0.02637 0.02769 1.10439 0.88473 0.23385 0.22255 0.18238 0.75291 0.52625 0.51026 0.45422 0.43714 0.17700 0.25664 0.34459 0.33218 0.00243 0.06707 0.04174 0.00469 0.01160 0.00680 0.01643 0.01890 0.27244 0.49035 0.04648 -0.02796 0.01506 0.00462 0.00569 1.10437 0.88467 0.23705 0.21874 0.18568 0.75130 0.53184 0.50189 0.45935 0.47254 0.18997 0.23457 0.35480 0.31611 -0.09437 0.13331 0.05624 0.00542 0.01243 0.00639 0.01384 0.01925 0.27216 0.49343 0.01962 -0.05883 0.00685 0.01055 0.00734 0.27181 0.49040 0.04191 -0.01457 0.00683 0.01125 0.00742 1.13233 0.85473 0.18472 0.10930 0.17485 0.62404 0.40188 0.27607 0.38523 0.39140 0.14700 0.16381 0.26499 0.09050 0.00547 -0.00848 0.08657 0.00925 0.01721 0.01477 0.01857 0.01283 1.09545 0.89592 0.23712 0.30102 0.24200 0.84866 0.56389 0.66879 0.57290 0.74902 0.34853 0.55540 0.36789 -0.41978 -0.06316 -0.05746 -0.05277 0.00827 0.00861 0.00632 0.00743 0.00526 1.10438 0.88480 0.22042 0.22769 0.18856 0.74119 0.52245 0.53503 0.46439 0.49091 0.32022 0.34509 0.18294 0.10690 0.00779 0.02183 -0.04099 0.01493 0.01219 0.01417 0.01365 0.00504 0.27164 0.47926 0.03070 -0.00018 0.00442 0.01250 0.00413 0.27188 0.47698 0.02076 -0.00496 0.01279 0.00549 0.00320 0.27169 0.45946 0.00345 0.01457 0.00631 0.00881 0.00744 1.10435 0.88489 0.21917 0.21458 0.20489 0.73722 0.52070 0.51145 0.49355 0.50254 0.32532 0.28633 0.23919 0.15475 0.01729 -0.00795 -0.04513 0.01488 0.01180 0.01037 0.01645 0.00719 0.27165 0.47321 0.01973 0.01789 0.01235 0.00511 0.00392 0.27209 0.47536 0.04090 0.00318 0.00451 0.01295 0.00399 0.27173 0.47083 0.01307 -0.00030 0.00596 0.00447 0.01096 0.26150 0.58054 0.15607 0.04455 0.00288 0.00848 0.00664 0.19701 0.38659 0.18944 -0.14075 0.00427 0.03657 0.00635 0.26266 0.53757 0.21967 -0.00467 0.00356 0.00219 0.00706 0.26100 0.54453 0.23601 -0.03683 0.00509 0.00323 0.00472 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 C C C C C C H H H C O C H H H C H H H C C C C C H C H H B N C H H H C H H H H H H H 0.425421 -0.337528 -0.683874 -0.159295 0.290312 -0.204543 0.234390 0.223458 0.173590 0.060990 -0.080694 -0.483947 0.162421 0.174119 0.190682 -0.812683 0.187961 0.184407 0.201889 0.238558 -0.274811 0.186136 0.253651 -0.588762 0.193327 -0.595385 0.248873 0.184948 -0.357063 0.110705 -0.383567 0.197510 0.213861 0.228265 -0.423826 0.196145 0.187015 0.223277 -0.060658 0.320506 -0.028034 -0.017748 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 11 12 16 20 21 22 23 24 26 29 30 31 35 C C C C C C C O C C C C C C C C B N C C 0.425421 -0.103138 -0.460416 0.014295 0.290312 -0.204543 0.060990 -0.080694 0.043274 -0.238425 0.238558 -0.274811 0.379463 0.253651 -0.339889 -0.410436 -0.463503 0.431211 0.256069 0.182611 0.00000 291.787 -0.968 306.090 9.403 0.458 185.079 274.258 0.928 275.690 2.375 0.793 197.413 -951.8513 -12.7895 -7.2432 -2.5856 -0.0008 -0.0006 -0.0005 56.8913 71.5854 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 -951.8465 56.4159 71.4932 105.4591 116.2533 155.5348 161.6466 178.4956 191.4092 221.5999 234.7762 250.6856 280.9600 292.1365 296.5961 297.8849 308.4787 314.1128 335.2136 358.4817 393.6036 405.9318 435.1419 452.1734 495.2691 515.6816 529.5585 550.7079 560.3195 587.5639 594.4277 605.1867 626.0678 662.9456 680.5854 720.0503 747.9529 770.1042 785.6225 802.0782 826.4220 843.0791 854.4824 877.4474 888.0772 907.8447 929.9144 941.4935 956.1738 977.0142 1001.3312 1004.1785 1011.4122 1021.0044 1028.2179 1064.1809 1094.4145 1101.4053 1104.6568 1144.1057 1154.9076 1169.2816 1179.8051 1189.0286 1194.9892 1201.4014 1207.0538 1221.9484 1243.0307 1252.1335 1278.7177 1286.9160 1292.8301 1298.4805 1320.3835 1334.5523 1351.5222 1384.2943 1403.7449 1423.5256 1443.4150 1463.3758 1473.1679 1485.4223 1486.6215 1488.3952 1490.9399 1504.5090 1506.2788 1507.6100 1513.9005 1519.0059 1523.4113 1530.7807 1589.3246 1640.8957 1662.7587 1670.3882 1688.1483 2057.8802 2478.9620 2522.7044 3043.0553 3044.3615 3049.1580 3049.7913 3119.4181 3126.0918 3129.5881 3131.8554 3134.2751 3141.6065 3160.5869 3176.4188 3181.0622 3193.2579 3198.7475 3211.0009 3213.7245 3223.3360 1.1380 3.3556 3.7195 3.4622 2.9280 2.6129 3.1773 3.1450 1.2911 2.5298 2.1595 1.1976 1.1494 3.0411 2.6810 2.4489 1.1120 2.5300 2.9462 3.9345 4.5943 2.8828 3.2021 4.1121 3.9682 3.5388 4.2717 3.3896 2.8681 3.8080 3.5338 3.9239 2.2268 2.8770 5.0787 2.8742 1.7920 1.6238 1.6256 1.8742 3.3861 3.5364 3.6913 2.5572 3.0451 3.7787 1.4277 1.4438 1.7306 2.1238 1.3267 1.3284 1.9586 1.2805 1.3292 1.5572 1.5083 1.6152 1.9466 1.9561 1.2696 2.1344 1.4608 2.0135 1.3736 1.3576 1.5586 2.0673 2.9379 2.7506 2.1152 2.0911 3.0649 2.3248 2.1993 5.4838 5.5377 1.4488 1.2452 1.2294 1.1544 3.0804 1.1792 1.1190 1.0514 1.0458 1.1018 1.3887 1.0614 1.1510 1.5277 1.3250 1.9039 2.5615 1.0596 5.9693 7.0973 8.0958 8.2551 1.0484 1.0552 1.1197 1.0355 1.0383 1.0375 1.0361 1.1033 1.1017 1.1017 1.1032 1.1003 1.1017 1.1052 1.0870 1.1036 1.0921 1.0872 1.0948 1.0921 1.0964 0.6075 0.0063 0.0112 0.0227 0.0233 0.0372 0.0489 0.0590 0.0279 0.0732 0.0701 0.0443 0.0535 0.1529 0.1390 0.1280 0.0623 0.1471 0.1951 0.2979 0.4194 0.2799 0.3572 0.4954 0.5735 0.5545 0.7058 0.6057 0.5305 0.7746 0.7357 0.8467 0.5142 0.7450 1.3860 0.8780 0.5907 0.5674 0.5911 0.7104 1.3626 1.4810 1.5879 1.1600 1.4150 1.8349 0.7274 0.7540 0.9322 1.1945 0.7838 0.7892 1.1805 0.7865 0.8280 1.0390 1.0644 1.1545 1.3995 1.5086 0.9977 1.7193 1.1980 1.6772 1.1557 1.1545 1.3380 1.8187 2.6746 2.5409 2.0378 2.0404 3.0183 2.3094 2.2591 5.7544 5.9597 1.6358 1.4457 1.4678 1.4170 3.8866 1.5078 1.4547 1.3691 1.3650 1.4431 1.8520 1.4188 1.5413 2.0630 1.8014 2.6033 3.5365 1.5769 9.4697 11.5612 13.3090 13.8610 2.6158 3.8207 4.1985 5.6494 5.6695 5.6832 5.6781 6.3253 6.3435 6.3573 6.3754 6.3687 6.4062 6.5047 6.4620 6.5797 6.5611 6.5540 6.6504 6.6454 6.7117 5098.2245 1.8210 2.1685 5.0451 4.6893 5.1418 0.4645 0.7164 2.0217 0.5848 2.5493 0.4776 0.0997 0.6683 0.7092 0.0667 0.0361 1.4113 0.9821 0.9618 4.2988 2.2996 8.7120 0.7516 3.7324 6.2960 10.9267 1.6035 8.5813 2.6235 5.1230 1.8394 15.8287 6.3601 3.1927 0.3946 8.7291 34.3667 66.3444 16.4039 19.1481 3.0009 11.8201 18.7850 4.8050 17.1106 0.1850 0.1937 2.8604 16.1545 2.1563 2.0371 63.4117 37.0612 0.2925 14.2468 18.9557 8.1715 16.9870 17.5518 17.0233 4.4036 19.0344 8.2487 24.1137 11.7732 26.3690 21.3966 86.8131 18.2604 63.4549 12.3011 84.4235 42.4244 50.4546 7.8377 18.3758 11.8280 11.7035 8.6981 9.0734 226.5254 1.3117 26.9105 2.6274 3.4661 10.9732 10.0818 19.1779 42.6169 6.8262 12.1157 12.1007 94.7372 66.4942 8.7057 4.6033 4.1936 2.7059 2529.5937 227.5297 222.5657 34.3376 30.4172 51.5488 21.3106 14.8422 45.9588 11.2992 26.7773 19.3985 19.6431 11.1204 6.0091 3.5656 27.4563 2.5461 24.6364 11.1540 11.5918 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.05 -0.04 -0.02 -0.07 -0.02 -0.01 -0.01 0.01 0.04 -0.00 -0.06 -0.01 0.00 0.01 0.00 -0.01 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