Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 21-May-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 43 43 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 330.25389999999976 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;6;7;8;2;3;4;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9618,-1.6681,.1689;-2.3451,2.6271,-1.3894;-4.1365,1.4879,-3.4394;-.8481,3.4125,1.0547;1.1175,2.6948,.3086;-1.7999,.9447,.2013;-3.5428,-.1593,-1.9677;-3.5655,-1.6502,-4.5013;-2.7746,-.0625,.4172;-3.5966,.5815,-.7489;-2.5386,1.5937,-.7086;-.5337,1.0846,.6388;-.3525,-1.3859,.9833;.1882,-.014,1.0042;-3.6177,.3666,-3.2214;-2.9062,-.3482,-4.3068;1.5838,.0882,1.4515;-.0447,2.3922,.6645;-1.4691,-.402,-3.959;-.843,-1.6659,-3.5332;-.748,.7431,-3.9424;.6213,.8274,-3.4558;.5078,-1.5719,-2.9961;1.1846,-.4153,-2.9574;-3.4409,-1.1638,-1.9399;-3.7731,-2.0602,-3.6018;-4.4235,-1.5193,-5.0177;-2.9521,-2.2643,-5.0177;-3.3298,-.0887,1.3548;-4.6669,.7878,-.7421;-.4564,-1.5693,2.0527;.4284,-1.8931,.4167;-2.9581,.1522,-5.2737;1.6169,.0906,2.541;2.15,-.7628,1.0727;2.02,1.0125,1.0727;-1.452,-2.0282,-2.705;-.7458,-2.2628,-4.4401;-1.2796,1.6131,-4.328;1.224,1.0913,-4.3248;.5844,1.4951,-2.5951;1.0507,-2.4276,-2.5947;2.1829,-.4845,-2.5251; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 12 12 13 13 13 14 15 16 16 17 17 17 19 19 20 20 20 21 21 22 22 22 23 23 24 9 13 11 15 18 18 9 11 12 10 15 25 16 26 27 28 10 29 11 30 14 18 14 31 32 17 16 19 33 34 35 36 20 21 23 37 38 22 39 24 40 41 24 42 43 1.8167 1.8256 1.2525 1.2546 1.356 1.2525 1.4181 1.3396 1.347 1.4273 1.3617 1.01 1.4723 1.01 1.01 1.01 1.5653 1.09 1.4647 1.09 1.3644 1.3963 1.4748 1.09 1.09 1.4691 1.4816 1.4796 1.09 1.09 1.09 1.09 1.4733 1.3533 1.4567 1.09 1.09 1.4557 1.09 1.4526 1.09 1.09 1.3406 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 9 9 9 11 10 10 15 16 16 16 26 26 27 1 1 1 6 6 10 7 7 7 9 9 11 2 2 6 6 6 14 1 1 1 14 14 31 12 12 13 3 3 7 8 8 8 15 15 19 14 14 14 34 34 35 4 4 5 16 16 20 19 19 19 23 23 37 19 19 22 21 21 21 24 24 40 20 20 24 22 22 23 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 13 11 12 12 15 25 25 26 27 28 27 28 28 6 10 29 10 29 29 9 11 30 11 30 30 6 10 10 14 18 18 14 31 32 31 32 32 13 17 17 7 16 16 15 19 33 19 33 33 34 35 36 35 36 36 5 12 12 20 21 21 23 37 38 37 38 38 22 39 39 24 40 41 40 41 41 24 42 42 23 43 43 101.3483 93.9279 132.0947 133.5258 125.707 119.7741 114.519 109.4715 109.4715 109.4711 109.4713 109.4707 109.4713 107.4254 119.7852 108.9169 87.437 119.877 112.5331 113.7511 110.7932 98.081 83.3663 126.0744 125.331 133.1278 131.8177 94.7173 120.0543 115.6222 124.3176 118.2517 109.1302 109.1305 100.2249 100.2255 120.0 123.4492 121.8855 114.6652 121.8676 120.1639 117.5008 107.965 115.7085 105.5137 108.1637 113.9247 105.7521 109.4715 109.4712 109.4707 109.4718 109.4712 109.4709 116.7261 120.1605 123.0913 120.7906 119.3157 119.7288 116.4388 105.4985 105.498 105.0368 105.0366 119.9999 123.6626 114.2779 122.0596 115.4669 105.5237 105.5238 105.4394 105.4394 120.0001 122.3075 123.1558 114.5368 122.1658 123.0653 114.7689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 13 13 13 9 9 9 11 11 11 12 12 12 9 9 12 12 9 9 11 11 15 15 15 25 25 25 10 10 25 25 26 26 26 27 27 27 28 28 28 1 1 1 6 6 6 29 29 29 7 7 9 9 30 30 6 6 18 18 6 6 14 14 1 1 31 31 32 32 12 12 12 13 13 13 3 3 3 7 7 7 8 8 15 15 33 33 16 16 16 21 21 21 16 16 20 20 19 19 37 37 38 38 19 19 19 39 39 39 21 21 40 40 41 41 20 20 42 42 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 9 9 9 13 13 13 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 18 18 18 18 14 14 14 14 14 14 17 17 17 17 17 17 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 6 10 29 14 31 32 1 10 29 1 10 29 2 10 2 10 14 18 14 18 9 11 30 9 11 30 3 16 3 16 15 19 33 15 19 33 15 19 33 7 11 30 7 11 30 7 11 30 2 6 2 6 2 6 13 17 13 17 4 5 4 5 12 17 12 17 12 17 34 35 36 34 35 36 8 19 33 8 19 33 20 21 20 21 20 21 23 37 38 23 37 38 22 39 22 39 24 42 24 42 24 42 24 40 41 24 40 41 23 43 23 43 23 43 22 43 22 43 40.9396 138.1575 -90.3202 -29.2941 84.2647 -142.8539 126.1481 5.6762 -108.9491 -46.7417 -167.2136 78.1611 -179.7957 -6.0821 -7.0732 166.6404 24.4383 -156.412 -145.7558 33.394 -149.2314 -57.3926 75.3502 30.7684 122.6072 -104.65 -22.0322 150.1284 157.968 -29.8714 -42.8013 78.519 -164.9722 77.1991 -161.4806 -44.9718 -162.8008 -41.4804 75.0284 -4.0287 -113.8619 116.6746 104.6204 -5.2128 -134.6764 -133.9614 116.2054 -13.2581 66.4493 -107.3951 179.3768 5.5324 -50.5181 135.6375 -1.6095 178.2739 179.3188 -0.7979 39.371 -138.8577 -141.5201 40.2512 10.6371 -169.2539 -107.7199 72.3891 128.9949 -50.8961 97.6006 -142.3984 -22.3992 -82.5065 37.4945 157.4938 -121.299 112.8045 -4.4616 66.4006 -59.4959 -176.762 -13.6245 171.0555 107.5891 -67.7309 -129.9991 54.6808 -169.8214 -53.8092 74.167 5.4794 121.4916 -110.5321 172.058 -7.9428 -3.3125 176.6867 -3.7366 176.2634 -120.0056 59.9944 112.5316 -67.4684 -0.8027 115.1946 -116.7999 179.1982 -64.8046 63.2009 2.7052 -177.2943 -113.3399 66.6606 118.7503 -61.2492 -0.3479 179.6517 179.6521 -0.3483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 43 1.00e+00 60 F Berny optimization. local minimum Step number 50 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00208 0.00369 0.00373 0.00543 0.00951 0.01069 0.01113 0.01232 0.01355 0.01596 0.01651 0.01683 0.01824 0.01898 0.01963 0.02049 0.02122 0.02203 0.02317 0.02480 0.02626 0.03704 0.03994 0.04248 0.04610 0.04892 0.04993 0.05292 0.05419 0.05474 0.05710 0.05868 0.06122 0.06730 0.07061 0.07186 0.07398 0.07439 0.07659 0.07666 0.08480 0.09213 0.10422 0.11058 0.11320 0.11548 0.11802 0.12208 0.12612 0.13164 0.15561 0.15591 0.15885 0.15929 0.15988 0.16015 0.16041 0.16261 0.16417 0.16486 0.17721 0.18922 0.20278 0.21395 0.21802 0.21965 0.23158 0.23468 0.23750 0.24200 0.24243 0.24704 0.24856 0.25368 0.25982 0.26376 0.26930 0.28324 0.29859 0.30910 0.32735 0.33290 0.34221 0.34294 0.34470 0.34764 0.34805 0.34808 0.34811 0.34813 0.34815 0.34824 0.34826 0.34853 0.34893 0.34955 0.35096 0.35266 0.35605 0.35962 0.36484 0.36831 0.37579 0.38560 0.39724 0.41757 0.42708 0.45210 0.46008 0.46134 0.47742 0.48973 0.51235 0.52225 0.52553 0.54614 0.55601 0.56302 0.57895 0.81896 0.82392 0.83202 -2.37004228e-11 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 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.46693 3.48845 2.29226 2.31291 2.37281 2.37544 2.75927 2.60428 2.67244 2.72437 2.57096 1.90948 2.89714 1.93533 1.93851 1.93812 2.94451 2.06421 2.93784 2.05966 2.55581 2.92864 2.87023 2.07241 2.06891 2.85170 2.91451 2.86083 2.05889 2.07568 2.07528 2.05645 2.86446 2.53216 2.84740 2.08012 2.08379 2.83477 2.05634 2.84191 2.08081 2.08051 2.52023 2.05454 2.05477 1.63709 1.66411 2.21901 2.33772 2.11654 2.02967 2.11870 1.98820 1.96599 1.89638 1.88861 1.84952 1.86790 1.93194 2.04929 1.91411 1.53707 1.98098 2.02283 2.08454 2.02020 1.88475 1.48016 1.97858 1.99445 2.34354 2.34594 1.59188 2.06826 1.99946 2.21205 2.05320 1.88813 1.82210 1.92293 1.90797 1.85806 2.17838 2.14581 1.95783 2.16238 2.03930 2.08065 1.99506 1.92691 1.82042 1.95975 1.83401 1.91910 1.92860 1.92816 1.93743 1.85765 1.91841 1.89161 2.24382 1.99361 2.04568 2.07051 2.06923 2.14316 1.96847 1.92569 1.93827 1.91323 1.89284 1.81920 2.16515 2.08428 2.03373 1.97394 1.90563 1.90430 1.92769 1.92738 1.81830 2.16337 2.02399 2.09582 2.15222 2.03902 2.09194 0.93331 2.66005 -1.26572 -0.76272 1.42900 -2.88036 1.96675 -0.10439 -2.15533 -0.84218 -2.91332 1.31893 -2.97660 0.10459 -0.20492 2.87627 0.25475 -2.80412 -2.41834 0.80597 2.46018 -2.09478 0.16593 -0.88294 0.84529 3.10600 -0.10520 2.99051 -3.03499 0.06072 -1.30285 0.92651 2.98732 0.85677 3.08613 -1.13625 2.92323 -1.13060 0.93021 0.16815 -1.86895 2.42055 2.12958 0.09248 -1.90120 -2.14144 2.10464 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2.05966 2.55581 2.92864 2.87022 2.07241 2.06891 2.85170 2.91451 2.86083 2.05889 2.07568 2.07528 2.05645 2.86446 2.53217 2.84740 2.08012 2.08379 2.83477 2.05634 2.84191 2.08081 2.08051 2.52023 2.05454 2.05477 1.63709 1.66411 2.21901 2.33772 2.11654 2.02967 2.11870 1.98821 1.96599 1.89638 1.88861 1.84952 1.86790 1.93194 2.04929 1.91411 1.53707 1.98098 2.02282 2.08454 2.02019 1.88475 1.48016 1.97858 1.99445 2.34354 2.34594 1.59188 2.06826 1.99946 2.21205 2.05320 1.88813 1.82210 1.92293 1.90797 1.85806 2.17839 2.14581 1.95783 2.16238 2.03930 2.08065 1.99506 1.92691 1.82042 1.95975 1.83401 1.91910 1.92860 1.92816 1.93743 1.85765 1.91841 1.89161 2.24382 1.99361 2.04567 2.07052 2.06922 2.14316 1.96847 1.92569 1.93827 1.91323 1.89284 1.81920 2.16515 2.08428 2.03373 1.97394 1.90563 1.90431 1.92769 1.92738 1.81830 2.16338 2.02399 2.09582 2.15222 2.03902 2.09194 0.93331 2.66005 -1.26572 -0.76272 1.42900 -2.88035 1.96676 -0.10438 -2.15532 -0.84218 -2.91332 1.31893 -2.97660 0.10459 -0.20491 2.87627 0.25475 -2.80413 -2.41835 0.80596 2.46017 -2.09480 0.16592 -0.88294 0.84528 3.10599 -0.10521 2.99050 -3.03500 0.06071 -1.30285 0.92651 2.98732 0.85677 3.08613 -1.13625 2.92322 -1.13060 0.93020 0.16814 -1.86896 2.42054 2.12957 0.09247 -1.90122 -2.14146 2.10463 0.11094 0.88403 -2.19701 2.98308 -0.09796 -1.32231 1.87983 0.02307 -3.06254 3.07075 -0.01486 0.63654 -2.51744 -2.41432 0.71488 0.36045 -2.83188 -1.81404 1.27682 2.43307 -0.75926 2.14646 -2.08563 0.01334 -0.94550 1.10560 -3.07862 -2.69490 1.37580 -0.70990 0.48937 -1.72311 2.47438 -1.27265 1.89397 0.97597 -2.14059 3.01126 -0.10530 -3.11336 -0.96728 1.04095 0.00208 2.14816 -2.12679 3.12244 -0.01166 0.00698 -3.12712 -0.00618 3.13624 -2.15919 0.98323 2.14811 -0.99266 -0.01146 2.14236 -2.16390 3.12284 -1.00653 0.97040 0.00730 -3.13291 -2.13430 1.00867 2.14694 -0.99327 0.00122 3.14139 -3.14123 -0.00106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000053 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.800988e-11 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 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 12 12 13 13 13 14 15 16 16 17 17 17 19 19 20 20 20 21 21 22 22 22 23 23 24 9 13 11 15 18 18 9 11 12 10 15 25 16 26 27 28 10 29 11 30 14 18 14 31 32 17 16 19 33 34 35 36 20 21 23 37 38 22 39 24 40 41 24 42 43 1.8346 1.846 1.213 1.2239 1.2556 1.257 1.4601 1.3781 1.4142 1.4417 1.3605 1.0105 1.5331 1.0241 1.0258 1.0256 1.5582 1.0923 1.5546 1.0899 1.3525 1.5498 1.5189 1.0967 1.0948 1.5091 1.5423 1.5139 1.0895 1.0984 1.0982 1.0882 1.5158 1.34 1.5068 1.1008 1.1027 1.5001 1.0882 1.5039 1.1011 1.101 1.3336 1.0872 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 9 9 9 11 10 10 15 16 16 16 26 26 27 1 1 1 6 6 10 7 7 7 9 9 11 2 2 6 6 6 14 1 1 1 14 14 31 12 12 13 3 3 7 8 8 8 15 15 19 14 14 14 34 34 35 4 4 5 16 16 20 19 19 19 23 23 37 19 19 22 21 21 21 24 24 40 20 20 24 22 22 23 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 13 11 12 12 15 25 25 26 27 28 27 28 28 6 10 29 10 29 29 9 11 30 11 30 30 6 10 10 14 18 18 14 31 32 31 32 32 13 17 17 7 16 16 15 19 33 19 33 33 34 35 36 35 36 36 5 12 12 20 21 21 23 37 38 37 38 38 22 39 39 24 40 41 40 41 41 24 42 42 23 43 43 93.7982 95.3466 127.1399 133.9415 121.2689 116.2917 121.3926 113.9157 112.6431 108.6544 108.2096 105.9699 107.0225 110.692 117.4158 109.6706 88.0677 113.5019 115.8993 119.4352 115.7488 107.9882 84.8068 113.3644 114.2735 134.2747 134.4125 91.208 118.5027 114.5607 126.741 117.6397 108.1821 104.3988 110.1758 109.3184 106.4592 124.8123 122.9457 112.1752 123.8952 116.8432 119.2126 114.3083 110.4038 104.3026 112.2853 105.0813 109.9564 110.5008 110.4753 111.0068 106.4352 109.9166 108.3815 128.5615 114.2254 117.2086 118.6318 118.5579 122.7939 112.7849 110.334 111.055 109.6202 108.4516 104.2326 124.0539 119.4207 116.5241 113.0985 109.1848 109.1086 110.4486 110.4309 104.1812 123.9523 115.966 120.0817 123.3133 116.8271 119.8596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 13 13 13 9 9 9 11 11 11 12 12 12 9 9 12 12 9 9 11 11 15 15 15 25 25 25 10 10 25 25 26 26 26 27 27 27 28 28 28 1 1 1 6 6 6 29 29 29 7 7 9 9 30 30 6 6 18 18 6 6 14 14 1 1 31 31 32 32 12 12 12 13 13 13 3 3 3 7 7 7 8 8 15 15 33 33 16 16 16 21 21 21 16 16 20 20 19 19 37 37 38 38 19 19 19 39 39 39 21 21 40 40 41 41 20 20 42 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 9 9 9 13 13 13 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 18 18 18 18 14 14 14 14 14 14 17 17 17 17 17 17 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 6 10 29 14 31 32 1 10 29 1 10 29 2 10 2 10 14 18 14 18 9 11 30 9 11 30 3 16 3 16 15 19 33 15 19 33 15 19 33 7 11 30 7 11 30 7 11 30 2 6 2 6 2 6 13 17 13 17 4 5 4 5 12 17 12 17 12 17 34 35 36 34 35 36 8 19 33 8 19 33 20 21 20 21 20 21 23 37 38 23 37 38 22 39 22 39 24 42 24 42 24 42 24 40 41 24 40 41 23 43 23 43 23 43 22 43 22 53.4746 152.4096 -72.5204 -43.7008 81.8754 -165.0322 112.6866 -5.9812 -123.4911 -48.2533 -166.9211 75.5689 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.25389999999976 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-0.024882468 0.000380642 -0.007530870 -0.021241617 0.007308906 -0.011938122 0.007270136 0.004335873 0.005603413 -0.002696525 0.005874734 0.004651898 -0.003051135 0.003039289 0.000535476 -0.000724635 0.002049485 -0.007343471 -0.023256786 -0.005854927 -0.013194375 -0.021463909 0.002395892 0.009280724 0.006960091 0.004856012 0.010305089 0.023259577 0.005084436 0.013713595 0.020572666 -0.006165461 -0.011608508 -0.006337047 -0.003681761 -0.000167248 0.011843217 -0.002892132 0.169163914 0.027217182 4 -1484.46377325 PT74118.500S 2019-05-21T13:53:51.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.072126 -0.564390 -0.542671 -0.718505 -0.614999 -0.445849 -0.539669 -0.501419 -0.098183 -0.021884 0.617992 0.288414 -0.381113 0.041319 0.628755 -0.157911 -0.381188 0.413315 0.104646 -0.280408 -0.090802 -0.244002 -0.085976 -0.081980 0.282360 0.373336 0.400258 0.385733 0.183652 0.160143 0.176795 0.177314 0.212480 0.124517 0.107666 0.151863 0.122978 0.145950 0.106231 0.139164 0.139762 0.097386 0.096794 -0.00000 -14.48834 -14.40072 -14.38028 -10.32935 -10.30130 -10.29082 -10.26633 -10.25596 -10.25212 -10.22408 -10.22232 -10.21377 -10.21310 -10.20890 -10.20117 -10.19945 -10.19242 -10.19075 -10.17241 -7.94530 -5.91006 -5.90718 -5.89992 -1.07292 -1.05444 -1.03000 -0.99733 -0.98462 -0.95260 -0.90697 -0.86189 -0.82735 -0.80518 -0.79445 -0.76000 -0.74779 -0.72792 -0.69021 -0.67737 -0.64942 -0.63285 -0.62067 -0.61633 -0.61005 -0.58574 -0.58019 -0.55461 -0.54888 -0.51552 -0.50837 -0.49753 -0.49150 -0.48167 -0.47907 -0.45948 -0.45559 -0.44845 -0.44735 -0.44430 -0.43348 -0.43056 -0.41999 -0.41766 -0.41154 -0.40209 -0.39672 -0.39482 -0.38940 -0.38624 -0.38158 -0.37103 -0.36258 -0.36228 -0.36000 -0.33109 -0.32944 -0.30612 -0.29618 -0.29281 -0.27773 -0.26262 -0.24519 -0.24238 -0.22096 -0.21914 -0.21245 -0.20108 -0.03250 -0.01810 0.00065 0.01365 0.02189 0.02449 0.03370 0.06377 0.07027 0.08806 0.09569 0.10006 0.10432 0.10892 0.11449 0.11960 0.12623 0.13172 0.14026 0.14594 0.14924 0.15540 0.16095 0.16691 0.17183 0.17775 0.18195 0.18765 0.19301 0.19687 0.20188 0.21145 0.22098 0.22740 0.23889 0.24537 0.24792 0.26277 0.27307 0.28938 0.30291 0.30695 0.32446 0.33320 0.34948 0.35690 0.37248 0.38069 0.39212 0.40112 0.41011 0.44190 0.44573 0.45873 0.47126 0.48883 0.49520 0.49841 0.50282 0.51166 0.51232 0.52334 0.53640 0.54106 0.54387 0.55337 0.55790 0.55847 0.56863 0.57258 0.57592 0.59434 0.60169 0.60364 0.60744 0.61806 0.62111 0.62659 0.63567 0.63969 0.64779 0.64830 0.66082 0.67293 0.68414 0.69280 0.69351 0.70228 0.71524 0.71891 0.72436 0.73089 0.73847 0.74328 0.75192 0.76517 0.77006 0.77256 0.77730 0.78759 0.79332 0.79528 0.80733 0.81671 0.82214 0.82868 0.83348 0.84111 0.85240 0.85341 0.86125 0.86676 0.87419 0.87624 0.88130 0.88857 0.89210 0.89823 0.90623 0.91149 0.91396 0.91742 0.92156 0.92987 0.93521 0.94139 0.95024 0.95639 0.95971 0.97682 0.98302 0.98521 0.98960 1.00889 1.01172 1.01902 1.03380 1.05200 1.06675 1.07491 1.08351 1.09089 1.09305 1.10629 1.12038 1.12971 1.14418 1.15098 1.17038 1.19182 1.19766 1.20486 1.21545 1.21964 1.22394 1.26352 1.27983 1.28977 1.30884 1.31942 1.35449 1.35705 1.37610 1.38559 1.38921 1.39248 1.40756 1.44021 1.45900 1.47046 1.48293 1.48852 1.50822 1.52308 1.52930 1.53161 1.56239 1.57684 1.59881 1.63168 1.63856 1.66827 1.66982 1.68250 1.68779 1.69864 1.70975 1.73001 1.73255 1.74761 1.75525 1.76192 1.76300 1.77135 1.77808 1.78926 1.80057 1.80932 1.80950 1.81703 1.82669 1.83315 1.83962 1.84376 1.84971 1.85867 1.87719 1.88023 1.89125 1.89848 1.90953 1.91357 1.92109 1.93138 1.93287 1.94616 1.95755 1.95949 1.96369 1.97647 1.98133 1.99442 2.00348 2.01481 2.03352 2.04324 2.06270 2.06674 2.08185 2.09166 2.09332 2.09776 2.09939 2.11784 2.11887 2.13281 2.13840 2.14468 2.14997 2.16289 2.16600 2.17402 2.19007 2.19379 2.20868 2.21449 2.22928 2.23603 2.24496 2.25952 2.26020 2.27917 2.29612 2.31115 2.32432 2.33390 2.34108 2.35083 2.36328 2.37150 2.40157 2.41432 2.42382 2.42976 2.43620 2.45034 2.46611 2.46785 2.46976 2.48518 2.49736 2.50720 2.51277 2.51684 2.53205 2.54811 2.55235 2.56668 2.57732 2.59407 2.61218 2.61830 2.62303 2.63529 2.63823 2.65563 2.65702 2.66179 2.68163 2.68730 2.70156 2.71119 2.72087 2.72682 2.73901 2.76148 2.76434 2.77383 2.78349 2.79930 2.80898 2.82080 2.83803 2.84568 2.85818 2.86417 2.87438 2.88005 2.88980 2.91548 2.92623 2.94496 2.95704 2.98047 2.99166 3.00162 3.03404 3.06105 3.08140 3.09766 3.12257 3.13849 3.20320 3.20676 3.22587 3.26472 3.28369 3.29332 3.30231 3.30889 3.31510 3.33052 3.36391 3.42038 3.42284 3.42960 3.44852 3.45813 3.46346 3.46733 3.48915 3.50982 3.63681 3.89709 3.94858 4.00179 4.12104 4.12451 4.15072 4.17158 4.18331 4.21906 4.25052 4.29102 4.34511 4.35333 4.38344 4.42401 4.47380 4.48084 4.51006 4.55226 4.60986 4.66673 4.69887 4.82231 4.95069 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.059390 -0.518856 -0.526406 -0.642606 -0.641264 -0.475038 -0.515930 -0.529386 -0.065204 -0.070634 0.590872 0.188861 -0.392873 0.046111 0.627915 -0.161966 -0.367750 0.475216 0.135962 -0.275829 -0.104025 -0.249975 -0.079993 -0.078865 0.299502 0.376503 0.388744 0.391984 0.169724 0.181081 0.164496 0.158048 0.207894 0.109396 0.113565 0.133663 0.142486 0.129827 0.120997 0.140132 0.140567 0.102646 0.101015 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -15.9100 -23.1175 -25.0835 37.6395 -129.0574 -153.2696 -80.4050 17.9299 15.9724 20.8318 -8.1468 -32.3589 40.5057 17.9299 15.9724 20.8318 433.1170 -258.7535 -36.1111 87.5900 -119.6683 58.7668 -52.2565 -267.8853 30.7321 -147.3832 -2904.2918 -1515.7119 -9386.4998 -41.9593 -635.8777 -119.6487 -229.6039 -167.2578 112.1331 -619.5395 -2187.1098 -2160.9669 212.3898 -96.9736 355.3716 0 -1484.4637732 2.947E-9 3.236E-6 -6.0569147,-24.0580473,30.114962,13.3304091,11.8751074,15.4879192 C01 [X(C16H19N3O4S1)] -6.2594652 -9.0951197 -9.8686226 0.000003448 -0.000004254 0.000000039 -0.000004903 0.000004059 0.000000076 -0.000004153 -0.000005924 0.000000628 -0.000008693 0.000003831 0.000000461 -0.000004138 0.000007429 0.000000175 -0.000002304 -0.000000897 0.000000363 0.000000074 -0.000002527 -0.000000738 0.000006274 -0.000003227 -0.000000509 -0.000001652 -0.000004766 0.000000301 -0.000003617 -0.000002270 0.000000510 -0.000003671 0.000000907 0.000000119 -0.000002859 0.000001592 -0.000000125 0.000003153 -0.000003029 0.000000098 0.000000192 0.000000370 -0.000000069 -0.000000541 -0.000004882 0.000000351 0.000001606 -0.000003804 0.000000243 0.000001145 0.000001808 -0.000000018 -0.000005375 0.000004637 -0.000000224 0.000001217 -0.000000509 0.000000386 0.000000629 0.000003668 0.000000166 0.000000404 -0.000000814 -0.000000145 -0.000000795 0.000002286 0.000000008 -0.000000847 0.000006492 -0.000000457 -0.000001164 0.000006068 0.000000079 0.000002172 -0.000001723 0.000000246 0.000006576 -0.000000898 -0.000000177 0.000007212 -0.000005481 -0.000000156 0.000007755 -0.000003588 -0.000000254 -0.000002988 -0.000006321 0.000000279 -0.000005328 -0.000004920 0.000000085 0.000002285 -0.000005728 -0.000000001 0.000005947 -0.000002381 -0.000000216 0.000002083 -0.000006338 -0.000000118 0.000001000 -0.000000612 -0.000000072 0.000004034 0.000002964 -0.000000255 -0.000000971 0.000003892 -0.000000071 -0.000002022 0.000003401 -0.000000414 0.000003086 0.000004242 -0.000000311 0.000000836 -0.000003684 0.000000024 0.000001610 0.000002287 -0.000000107 -0.000003454 0.000001123 0.000000072 -0.000001162 0.000009268 -0.000000159 -0.000002103 0.000008254 -0.000000115 330.25389999999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;6;7;8;2;3;4;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5948,-1.2512,1.0503;.2378,1.6669,-.7946;-3.3495,1.2602,-3.3419;.3602,3.0823,2.1278;1.6784,1.5058,3.0772;-1.1871,1.0745,1.0284;-2.2469,-.0478,-1.8322;-2.4723,-2.2646,-3.7082;-2.501,.5428,.678;-2.2161,.9554,-.7973;-.8049,1.3379,-.2691;-.4821,.8792,2.2387;-2.0559,-1.0407,2.8033;-.8949,-.1,3.0754;-2.7755,.2174,-3.0574;-2.6054,-.8153,-4.1902;-.2808,-.3314,4.4343;.6365,1.9177,2.5074;-1.466,-.4625,-5.1225;-.0833,-.2598,-4.5353;-1.7291,-.314,-6.4279;-.7007,.0571,-7.4551;.9405,.1237,-5.5723;.6692,.2646,-6.8704;-1.7018,-.8818,-1.6634;-1.5602,-2.4833,-3.297;-3.1991,-2.5244,-3.0325;-2.5752,-2.8894,-4.5149;-3.3266,1.0636,1.1682;-2.8141,1.8029,-1.1322;-2.9295,-.7448,3.3966;-1.7875,-2.0509,3.1288;-3.5495,-.7981,-4.7336;-1.0486,-.2763,5.2178;.1522,-1.3389,4.4937;.5064,.3928,4.6351;-.112,.5046,-3.7439;.2658,-1.1703,-4.0204;-2.7454,-.4599,-6.7884;-.6723,-.7192,-8.2355;-1.0328,.9621,-7.9869;1.951,.2872,-5.2059;1.4605,.5443,-7.5616; Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.25389999999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;6;7;8;2;3;4;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5948,-1.2512,1.0503;.2378,1.6669,-.7946;-3.3495,1.2602,-3.3419;.3602,3.0823,2.1278;1.6784,1.5058,3.0772;-1.1871,1.0745,1.0284;-2.2469,-.0478,-1.8322;-2.4723,-2.2646,-3.7082;-2.501,.5428,.678;-2.2161,.9554,-.7973;-.8049,1.3379,-.2691;-.4821,.8792,2.2387;-2.0559,-1.0407,2.8033;-.8949,-.1,3.0754;-2.7755,.2174,-3.0574;-2.6054,-.8153,-4.1902;-.2808,-.3314,4.4343;.6365,1.9177,2.5074;-1.466,-.4625,-5.1225;-.0833,-.2598,-4.5353;-1.7291,-.314,-6.4279;-.7007,.0571,-7.4551;.9405,.1237,-5.5723;.6692,.2646,-6.8704;-1.7018,-.8818,-1.6634;-1.5602,-2.4833,-3.297;-3.1991,-2.5244,-3.0325;-2.5752,-2.8894,-4.5149;-3.3266,1.0636,1.1682;-2.8141,1.8029,-1.1322;-2.9295,-.7448,3.3966;-1.7875,-2.0509,3.1288;-3.5495,-.7981,-4.7336;-1.0486,-.2763,5.2178;.1522,-1.3389,4.4937;.5064,.3928,4.6351;-.112,.5046,-3.7439;.2658,-1.1703,-4.0204;-2.7454,-.4599,-6.7884;-.6723,-.7192,-8.2355;-1.0328,.9621,-7.9869;1.951,.2872,-5.2059;1.4605,.5443,-7.5616; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 12 12 13 13 13 14 15 16 16 17 17 17 19 19 20 20 20 21 21 22 22 22 23 23 24 9 13 11 15 18 18 9 11 12 10 15 25 16 26 27 28 10 29 11 30 14 18 14 31 32 17 16 19 33 34 35 36 20 21 23 37 38 22 39 24 40 41 24 42 43 1.8346 1.846 1.213 1.2239 1.2556 1.257 1.4601 1.3781 1.4142 1.4417 1.3605 1.0105 1.5331 1.0241 1.0258 1.0256 1.5582 1.0923 1.5546 1.0899 1.3525 1.5498 1.5189 1.0967 1.0948 1.5091 1.5423 1.5139 1.0895 1.0984 1.0982 1.0882 1.5158 1.34 1.5068 1.1008 1.1027 1.5001 1.0882 1.5039 1.1011 1.101 1.3336 1.0872 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 9 9 9 11 10 10 15 16 16 16 26 26 27 1 1 1 6 6 10 7 7 7 9 9 11 2 2 6 6 6 14 1 1 1 14 14 31 12 12 13 3 3 7 8 8 8 15 15 19 14 14 14 34 34 35 4 4 5 16 16 20 19 19 19 23 23 37 19 19 22 21 21 21 24 24 40 20 20 24 22 22 23 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 13 11 12 12 15 25 25 26 27 28 27 28 28 6 10 29 10 29 29 9 11 30 11 30 30 6 10 10 14 18 18 14 31 32 31 32 32 13 17 17 7 16 16 15 19 33 19 33 33 34 35 36 35 36 36 5 12 12 20 21 21 23 37 38 37 38 38 22 39 39 24 40 41 40 41 41 24 42 42 23 43 43 93.7982 95.3466 127.1399 133.9415 121.2689 116.2917 121.3926 113.9157 112.6431 108.6544 108.2096 105.9699 107.0225 110.692 117.4158 109.6706 88.0677 113.5019 115.8993 119.4352 115.7488 107.9882 84.8068 113.3644 114.2735 134.2747 134.4125 91.208 118.5027 114.5607 126.741 117.6397 108.1821 104.3988 110.1758 109.3184 106.4592 124.8123 122.9457 112.1752 123.8952 116.8432 119.2126 114.3083 110.4038 104.3026 112.2853 105.0813 109.9564 110.5008 110.4753 111.0068 106.4352 109.9166 108.3815 128.5615 114.2254 117.2086 118.6318 118.5579 122.7939 112.7849 110.334 111.055 109.6202 108.4516 104.2326 124.0539 119.4207 116.5241 113.0985 109.1848 109.1086 110.4486 110.4309 104.1812 123.9523 115.966 120.0817 123.3133 116.8271 119.8596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 13 13 13 9 9 9 11 11 11 12 12 12 9 9 12 12 9 9 11 11 15 15 15 25 25 25 10 10 25 25 26 26 26 27 27 27 28 28 28 1 1 1 6 6 6 29 29 29 7 7 9 9 30 30 6 6 18 18 6 6 14 14 1 1 31 31 32 32 12 12 12 13 13 13 3 3 3 7 7 7 8 8 15 15 33 33 16 16 16 21 21 21 16 16 20 20 19 19 37 37 38 38 19 19 19 39 39 39 21 21 40 40 41 41 20 20 42 42 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 9 9 9 13 13 13 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 18 18 18 18 14 14 14 14 14 14 17 17 17 17 17 17 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 6 10 29 14 31 32 1 10 29 1 10 29 2 10 2 10 14 18 14 18 9 11 30 9 11 30 3 16 3 16 15 19 33 15 19 33 15 19 33 7 11 30 7 11 30 7 11 30 2 6 2 6 2 6 13 17 13 17 4 5 4 5 12 17 12 17 12 17 34 35 36 34 35 36 8 19 33 8 19 33 20 21 20 21 20 21 23 37 38 23 37 38 22 39 22 39 24 42 24 42 24 42 24 40 41 24 40 41 23 43 23 43 23 43 22 43 22 43 53.4746 152.4096 -72.5204 -43.7008 81.8754 -165.0322 112.6866 -5.9812 -123.4911 -48.2533 -166.9211 75.5689 -170.5465 5.9927 -11.7408 164.7984 14.5963 -160.6645 -138.5605 46.1787 140.9579 -120.0223 9.5069 -50.5885 48.4313 177.9606 -6.0278 171.3434 -173.8921 3.4791 -74.6476 53.0853 171.1608 49.0895 176.8224 -65.1022 167.4885 -64.7786 53.2968 9.6343 -107.083 138.6873 122.016 5.2987 -108.931 -122.6956 120.587 6.3573 50.6512 -125.8799 170.918 -5.6131 -75.7633 107.7056 1.3215 -175.4707 175.9408 -0.8514 36.4715 -144.2384 -138.3301 40.9601 20.6522 -162.2545 -103.9366 73.1567 139.4047 -43.502 122.983 -119.498 0.7641 -54.1733 63.3458 -176.3921 -154.4066 78.8274 -40.6744 28.0389 -98.727 141.7711 -72.9177 108.5164 55.9189 -122.6469 172.5324 -6.0335 -178.3823 -55.4209 59.6423 0.1192 123.0806 -121.8562 178.9021 -0.6685 0.3995 -179.1711 -0.3543 179.693 -123.7128 56.3345 123.0773 -56.8754 -0.6563 122.7483 -123.9817 178.9257 -57.6697 55.6003 0.4179 -179.5026 -122.2868 57.7926 123.0103 -56.9102 0.0702 179.9884 -179.979 -0.0608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00165 0.00175 0.00228 0.00273 0.00343 0.00352 0.00406 0.00534 0.00644 0.00671 0.01007 0.01187 0.01316 0.01387 0.01434 0.01584 0.01604 0.01785 0.01867 0.02090 0.02108 0.02299 0.03274 0.03577 0.04155 0.04237 0.04519 0.04598 0.04842 0.04852 0.04922 0.04962 0.05049 0.05143 0.05439 0.05515 0.05623 0.05758 0.05779 0.05949 0.06199 0.06781 0.07240 0.08216 0.08983 0.09185 0.09486 0.09926 0.10701 0.10785 0.11530 0.11925 0.12022 0.12347 0.12366 0.12471 0.12711 0.14090 0.14245 0.14472 0.14986 0.15260 0.16127 0.16137 0.16383 0.17430 0.17548 0.17757 0.18412 0.18759 0.19304 0.19477 0.20410 0.20621 0.20715 0.21118 0.21328 0.22058 0.22133 0.23526 0.24658 0.25523 0.26297 0.26776 0.27651 0.27809 0.30513 0.31107 0.31150 0.31402 0.31512 0.31741 0.32641 0.32930 0.32980 0.33040 0.33448 0.33698 0.33831 0.34017 0.34183 0.34780 0.34831 0.35232 0.35619 0.35752 0.35790 0.36107 0.37362 0.37602 0.38153 0.42927 0.43190 0.43722 0.47230 0.47549 0.56251 0.58479 0.59295 0.63034 0.75941 0.82904 0.84149 Angle between quadratic step and forces= 69.27 degrees. 1 2 0.00002944 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.46693 3.48845 2.29226 2.31291 2.37281 2.37544 2.75927 2.60428 2.67244 2.72437 2.57096 1.90948 2.89714 1.93533 1.93851 1.93812 2.94451 2.06421 2.93784 2.05966 2.55581 2.92864 2.87023 2.07241 2.06891 2.85170 2.91451 2.86083 2.05889 2.07568 2.07528 2.05645 2.86446 2.53216 2.84740 2.08012 2.08379 2.83477 2.05634 2.84191 2.08081 2.08051 2.52023 2.05454 2.05477 1.63709 1.66411 2.21901 2.33772 2.11654 2.02967 2.11870 1.98820 1.96599 1.89638 1.88861 1.84952 1.86790 1.93194 2.04929 1.91411 1.53707 1.98098 2.02283 2.08454 2.02020 1.88475 1.48016 1.97858 1.99445 2.34354 2.34594 1.59188 2.06826 1.99946 2.21205 2.05320 1.88813 1.82210 1.92293 1.90797 1.85806 2.17838 2.14581 1.95783 2.16238 2.03930 2.08065 1.99506 1.92691 1.82042 1.95975 1.83401 1.91910 1.92860 1.92816 1.93743 1.85765 1.91841 1.89161 2.24382 1.99361 2.04568 2.07051 2.06923 2.14316 1.96847 1.92569 1.93827 1.91323 1.89284 1.81920 2.16515 2.08428 2.03373 1.97394 1.90563 1.90430 1.92769 1.92738 1.81830 2.16337 2.02399 2.09582 2.15222 2.03902 2.09194 0.93331 2.66005 -1.26572 -0.76272 1.42900 -2.88036 1.96675 -0.10439 -2.15533 -0.84218 -2.91332 1.31893 -2.97660 0.10459 -0.20492 2.87627 0.25475 -2.80412 -2.41834 0.80597 2.46018 -2.09478 0.16593 -0.88294 0.84529 3.10600 -0.10520 2.99051 -3.03499 0.06072 -1.30285 0.92651 2.98732 0.85677 3.08613 -1.13625 2.92323 -1.13060 0.93021 0.16815 -1.86895 2.42055 2.12958 0.09248 -1.90120 -2.14144 2.10464 0.11096 0.88403 -2.19702 2.98308 -0.09797 -1.32232 1.87982 0.02306 -3.06254 3.07075 -0.01486 0.63655 -2.51743 -2.41431 0.71489 0.36045 -2.83188 -1.81404 1.27683 2.43307 -0.75925 2.14646 -2.08563 0.01334 -0.94550 1.10559 -3.07862 -2.69490 1.37580 -0.70990 0.48937 -1.72311 2.47437 -1.27265 1.89397 0.97597 -2.14059 3.01126 -0.10530 -3.11336 -0.96728 1.04095 0.00208 2.14816 -2.12679 3.12243 -0.01167 0.00697 -3.12713 -0.00618 3.13623 -2.15920 0.98322 2.14810 -0.99266 -0.01146 2.14236 -2.16389 3.12284 -1.00653 0.97041 0.00729 -3.13291 -2.13431 1.00867 2.14694 -0.99327 0.00122 3.14139 -3.14123 -0.00106 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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9.932434 7.836112 11.849152 11.496333 4.532950 13.465893 12.770919 12.972201 4.689005 4.341797 2.541468 0.000000 9.434478 7.337582 5.199298 10.428027 11.404422 9.017379 6.354125 5.549032 8.798398 7.286346 7.730268 10.240790 11.022067 11.114008 5.281266 4.477470 12.510960 10.669123 3.228354 3.782594 2.131596 1.100960 3.229116 2.151670 6.620735 5.843333 6.433916 5.410001 9.438607 7.132057 11.666010 11.541550 4.473922 13.262680 12.746110 12.728202 4.365834 4.686877 2.528155 1.737401 0.000000 7.884761 4.929267 5.702334 8.007893 8.376653 7.023796 5.395899 5.321650 7.382754 6.102997 5.750632 7.854420 9.053414 8.765124 5.192289 4.796605 9.914385 7.992564 3.499223 2.210642 3.923953 3.484788 1.087215 2.100998 5.220904 4.862866 6.257142 5.572662 8.311673 6.449580 9.944155 9.429186 5.626360 10.861285 9.998015 9.946938 2.537855 2.523776 5.011792 4.132002 4.134307 0.000000 9.686788 6.967602 6.438597 10.076576 10.684385 9.004440 6.849956 6.181128 9.142465 7.709907 7.677356 9.996614 11.059304 10.913676 6.191810 5.454076 12.153177 10.195604 3.940522 3.491169 3.492199 2.218079 2.098779 1.087335 6.842706 6.039724 7.186264 6.112297 9.969722 7.822579 11.875044 11.470401 5.907617 13.049233 12.271415 12.234865 4.129133 4.111898 4.392723 2.569008 2.563599 2.419956 0.000000 0.4301223 0.1090252 0.0966364 1 -1484.46377325 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 3.38D-14 1.00D-09 XBig12= 2.46D+02 4.54D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 3.38D-14 1.00D-09 XBig12= 3.66D+01 9.84D-01. 129 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 3.76D-01 8.49D-02. 129 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 1.92D-03 4.83D-03. 129 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 4.51D-06 2.31D-04. 99 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 5.86D-09 6.36D-06. 22 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 7.04D-12 2.35D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 8.07D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 769 with 132 vectors. Isotropic polarizability for W= 0.000000 278.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT14416S 2019-05-21T14:09:18.000 -14.48834 -14.40072 -14.38028 -10.32935 -10.30130 -10.29082 -10.26632 -10.25596 -10.25212 -10.22408 -10.22232 -10.21377 -10.21310 -10.20890 -10.20117 -10.19945 -10.19242 -10.19075 -10.17241 -7.94530 -5.91006 -5.90718 -5.89992 -1.07292 -1.05444 -1.03000 -0.99733 -0.98462 -0.95260 -0.90697 -0.86189 -0.82735 -0.80518 -0.79445 -0.76000 -0.74779 -0.72792 -0.69021 -0.67737 -0.64942 -0.63285 -0.62067 -0.61633 -0.61005 -0.58574 -0.58019 -0.55461 -0.54888 -0.51552 -0.50837 -0.49753 -0.49150 -0.48167 -0.47907 -0.45948 -0.45559 -0.44845 -0.44735 -0.44430 -0.43348 -0.43056 -0.41999 -0.41766 -0.41154 -0.40209 -0.39672 -0.39482 -0.38940 -0.38624 -0.38158 -0.37103 -0.36258 -0.36228 -0.36000 -0.33109 -0.32944 -0.30612 -0.29618 -0.29281 -0.27773 -0.26262 -0.24519 -0.24238 -0.22096 -0.21914 -0.21245 -0.20108 -0.03250 -0.01810 0.00065 0.01365 0.02189 0.02449 0.03370 0.06377 0.07027 0.08806 0.09569 0.10006 0.10432 0.10892 0.11449 0.11960 0.12623 0.13172 0.14026 0.14594 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1.12971 1.14418 1.15098 1.17038 1.19182 1.19766 1.20486 1.21545 1.21964 1.22394 1.26352 1.27983 1.28977 1.30884 1.31942 1.35449 1.35705 1.37610 1.38559 1.38921 1.39248 1.40756 1.44021 1.45900 1.47046 1.48293 1.48852 1.50822 1.52308 1.52930 1.53161 1.56239 1.57684 1.59881 1.63168 1.63856 1.66827 1.66982 1.68250 1.68779 1.69864 1.70975 1.73001 1.73255 1.74761 1.75525 1.76192 1.76300 1.77135 1.77808 1.78926 1.80057 1.80932 1.80950 1.81703 1.82669 1.83315 1.83962 1.84376 1.84971 1.85867 1.87719 1.88023 1.89125 1.89848 1.90953 1.91357 1.92109 1.93138 1.93287 1.94616 1.95755 1.95949 1.96369 1.97647 1.98133 1.99442 2.00348 2.01481 2.03352 2.04324 2.06270 2.06674 2.08185 2.09166 2.09332 2.09776 2.09939 2.11784 2.11887 2.13281 2.13840 2.14468 2.14997 2.16289 2.16600 2.17402 2.19007 2.19379 2.20868 2.21449 2.22928 2.23603 2.24496 2.25952 2.26020 2.27917 2.29612 2.31115 2.32432 2.33390 2.34108 2.35083 2.36328 2.37150 2.40157 2.41432 2.42382 2.42976 2.43620 2.45034 2.46611 2.46785 2.46976 2.48518 2.49736 2.50720 2.51277 2.51684 2.53205 2.54811 2.55235 2.56668 2.57732 2.59407 2.61218 2.61830 2.62303 2.63529 2.63823 2.65563 2.65702 2.66179 2.68163 2.68730 2.70156 2.71119 2.72087 2.72682 2.73901 2.76148 2.76434 2.77383 2.78349 2.79930 2.80898 2.82080 2.83803 2.84568 2.85818 2.86417 2.87438 2.88005 2.88980 2.91548 2.92623 2.94496 2.95704 2.98047 2.99166 3.00162 3.03404 3.06105 3.08140 3.09766 3.12257 3.13849 3.20320 3.20676 3.22587 3.26472 3.28369 3.29332 3.30231 3.30889 3.31510 3.33052 3.36391 3.42038 3.42284 3.42960 3.44852 3.45813 3.46346 3.46733 3.48915 3.50982 3.63681 3.89709 3.94858 4.00179 4.12104 4.12451 4.15072 4.17158 4.18331 4.21906 4.25052 4.29102 4.34511 4.35333 4.38344 4.42401 4.47380 4.48084 4.51006 4.55226 4.60986 4.66673 4.69887 4.82231 4.95069 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.059391 -0.518856 -0.526406 -0.642605 -0.641264 -0.475039 -0.515930 -0.529387 -0.065203 -0.070633 0.590872 0.188861 -0.392874 0.046112 0.627915 -0.161966 -0.367750 0.475216 0.135962 -0.275829 -0.104025 -0.249975 -0.079993 -0.078865 0.299502 0.376503 0.388745 0.391984 0.169724 0.181081 0.164497 0.158048 0.207894 0.109396 0.113565 0.133663 0.142486 0.129827 0.120997 0.140132 0.140567 0.102646 0.101015 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O N N N C C C C C C C C C C C C C C C C 0.059391 -0.518856 -0.526406 -0.642605 -0.641264 -0.475039 -0.216428 0.627845 0.104521 0.110448 0.590872 0.188861 -0.070329 0.046112 0.627915 0.045928 -0.011126 0.475216 0.135962 -0.003516 0.016972 0.030723 0.022653 0.022150 -0.00000 239.905 25.513 232.707 17.198 -42.310 363.114 279.234 16.268 287.279 17.808 -60.164 397.199 0.0019 0.0019 0.0021 2.5065 7.7697 12.3910 19.7666 26.0699 34.2706 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7594 25.5301 33.4804 50.5174 54.5753 73.0743 75.5403 90.0008 111.6648 117.5209 137.4609 148.0059 163.6133 178.1189 197.9133 208.7369 238.0032 266.5973 278.1612 295.7330 299.5202 302.2036 313.0407 352.4933 380.0444 403.7556 405.5130 443.8754 452.7724 490.4340 495.7583 514.0923 556.6808 561.6245 576.8783 602.2251 606.8142 637.0248 683.6620 701.8297 729.9456 742.8073 756.9124 782.7972 783.7886 792.1968 816.9389 852.2209 876.6679 880.8721 906.3323 917.4032 942.5468 952.4197 965.5482 973.7230 986.1152 1001.7795 1006.2549 1016.2778 1044.1501 1055.4710 1060.6931 1067.1331 1076.5372 1093.7798 1149.5608 1171.4972 1186.5631 1190.6914 1208.3462 1212.0406 1219.1451 1221.9768 1261.3860 1263.9185 1288.3363 1302.1770 1307.0591 1308.3168 1355.3792 1369.0462 1373.1310 1387.3734 1389.5559 1392.3028 1413.9024 1416.9825 1434.7441 1461.5498 1463.0181 1477.9777 1490.9235 1502.3145 1535.5945 1572.5495 1667.4378 1679.7648 1688.0573 1715.3632 1719.3208 1761.8732 1764.5296 1833.2787 2981.5887 3004.4036 3015.2466 3017.6461 3017.6710 3045.4689 3061.3581 3096.7169 3102.3807 3152.4818 3154.2051 3168.6108 3170.5930 3176.8887 3188.9537 3416.2569 3499.0909 3514.1660 3633.8590 5.3987 6.3742 5.1859 4.9428 7.6159 5.6235 7.8124 5.7282 4.4542 4.4969 3.3827 2.7045 4.8151 1.4599 5.2103 2.5477 4.1410 3.9575 8.9088 5.6188 1.2044 3.4341 3.3359 3.7124 6.1853 2.3650 4.8196 4.8280 5.4972 3.7947 5.3277 6.3804 4.8035 3.0846 2.7556 2.8186 3.4960 2.8355 1.2067 5.1679 4.7327 4.8126 5.2336 5.4817 5.0947 9.6824 7.8666 1.5822 2.6831 1.9062 3.6968 3.4335 3.3164 3.3263 2.8493 2.3721 1.5263 1.6841 2.8184 1.5292 2.8797 1.5386 1.7305 1.8921 2.7295 1.7060 2.8826 2.2597 1.9201 1.7976 1.1287 1.3329 1.1120 1.7359 1.5074 1.0851 1.6137 1.3894 1.6699 2.0374 1.7981 1.4190 8.6242 1.5241 3.0001 1.4255 1.4911 2.2122 1.4881 1.0911 1.0941 1.0676 1.0908 1.0527 1.1846 1.7078 1.0514 1.0488 7.4874 12.1114 6.5012 8.6373 6.9122 12.7933 1.0716 1.0615 1.0881 1.0982 1.0420 1.0628 1.0997 1.1006 1.0879 1.0851 1.0876 1.0848 1.0909 1.0962 1.0978 1.0315 1.0926 1.0931 1.0779 0.0011 0.0024 0.0034 0.0074 0.0134 0.0177 0.0263 0.0273 0.0327 0.0366 0.0377 0.0349 0.0759 0.0273 0.1202 0.0654 0.1382 0.1657 0.4061 0.2895 0.0637 0.1848 0.1926 0.2718 0.5264 0.2272 0.4670 0.5604 0.6640 0.5378 0.7715 0.9935 0.8770 0.5733 0.5403 0.6023 0.7585 0.6779 0.3323 1.4998 1.4857 1.5645 1.7666 1.9791 1.8440 3.5801 3.0933 0.6771 1.2150 0.8715 1.7892 1.7026 1.7359 1.7778 1.5651 1.3251 0.8745 0.9958 1.6814 0.9305 1.8498 1.0099 1.1471 1.2695 1.8638 1.2025 2.2444 1.8272 1.5928 1.5015 0.9710 1.1537 0.9738 1.5272 1.4131 1.0213 1.5781 1.3881 1.6808 2.0547 1.9462 1.5670 9.5806 1.7285 3.4130 1.6281 1.7563 2.6170 1.8048 1.3732 1.3798 1.3740 1.4286 1.3999 1.6457 2.4882 1.7224 1.7436 12.5706 20.9971 11.3230 15.7971 12.6801 25.3333 5.6127 5.6455 5.8286 5.8920 5.5907 5.8080 6.0724 6.2187 6.1691 6.3536 6.3752 6.4170 6.4614 6.5184 6.5779 7.0931 7.8817 7.9535 8.3861 4.9588 2.4402 4.1780 2.0183 1.8554 10.4413 2.3397 20.6682 7.2275 14.2263 14.0060 3.8917 10.0993 8.2608 2.8679 13.8005 8.0233 2.9330 4.7904 12.8865 1.9795 14.0262 17.5763 8.7475 13.1864 1.3268 6.7680 3.9988 28.7415 6.2637 28.4122 7.6834 10.2340 24.9020 40.5669 49.4784 27.4086 51.3953 57.5314 3.3086 3.9805 20.2056 58.8602 24.6475 0.8830 48.0137 43.3203 16.2060 8.6227 8.3485 5.1017 28.7625 5.4868 32.7030 56.7550 14.5291 0.6849 28.7208 49.4053 1.1303 28.9258 6.4856 10.1128 28.9416 30.5398 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