Gaussian 16 GINC-IRENE5063 PENASFRA tbu_indole ES64L-G16RevC.02 1-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,nbo) optcyc=300 scfcyc=300 241.01029999999986 0 1 AuxInfo=1/0/N:19,26,30,34,39,43,47,15,6,7,4,2,5,8,3,1,25,38,14,12/E:(2,3,4,5,6,7)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.4,20.4/rA:50nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHHHCCHHHCHHHCHHHCCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s12;s14;s14;s25;s26;s26;s26;s25;s30;s30;s30;s25;s34;s34;s34;s14;s38;s39;s39;s39;s38;s43;s43;s43;s38;s47;s47;s47;/rC:-1.3237,-1.3889,.1439;-2.6631,-1.3079,.0937;-1.8992,.8541,-.0924;-1.9074,2.2282,-.2294;-3.1406,2.8737,-.3516;-4.3146,2.1121,-.3097;-4.2944,.7304,-.1543;-3.0663,.0893,-.0369;-.9851,2.7991,-.2577;-5.2696,2.6202,-.3985;-5.2204,.1676,-.1192;-.7765,-.0232,.0725;-3.3308,-2.1556,.0279;-.158,-2.4115,-.3378;.1203,.3586,1.1866;-.4181,.3042,2.1344;.9704,-.3211,1.2051;.4789,1.3731,1.0178;-3.2031,4.3648,-.5602;-2.3375,4.8647,-.1205;-3.2184,4.6065,-1.6276;-4.1049,4.7889,-.1137;.052,-.5833,-.7639;.6165,-1.4267,-.9918;-.6462,-3.4101,-1.5572;-1.0987,-2.5652,-2.7626;-2.1387,-2.3334,-2.6653;-.5324,-1.6579,-2.7948;-.9392,-3.1174,-3.6651;-1.8203,-4.2794,-1.0699;-2.7391,-3.8821,-1.4479;-1.6928,-5.2814,-1.423;-1.8447,-4.2786,-.0001;.5249,-4.3178,-1.9772;.2642,-4.8458,-2.8706;1.3933,-3.7193,-2.1571;.7306,-5.0191,-1.1957;.8167,-3.1179,.7906;2.2881,-2.7902,.4755;2.728,-2.2861,1.3105;2.8225,-3.6972,.2844;2.336,-2.1594,-.3875;.4587,-2.5788,2.1881;.8984,-1.6124,2.3209;-.6047,-2.5024,2.2792;.8336,-3.2469,2.935;.6132,-4.6441,.7616;-.425,-4.8629,.623;1.177,-5.0639,-.0452;.9462,-5.066,1.6868; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=tbu_indole.log nprocshared=128 mem=30GB chk=tbu_indole.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=1,40=1,96=20/1,7 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=1,40=1,96=20/1,7 99/9=1/99 tbu_indole Add virtual bond connecting atoms H24 and H23 Dist= 1.97D+00. The following ModRedundant input section has been read: X 14 F X 24 F X 23 F X 12 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 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 14 15 15 15 19 19 19 23 25 25 25 26 26 26 30 30 30 34 34 34 38 38 38 39 39 39 43 43 43 47 47 47 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 24 25 38 16 17 18 20 21 22 24 26 30 34 27 28 29 31 32 33 35 36 37 39 43 47 40 41 42 44 45 46 48 49 50 1.3428 1.473 1.6237 1.4601 1.0811 1.381 1.3965 1.4343 1.3973 1.085 1.4 1.5069 1.3906 1.0854 1.3904 1.0841 1.4803 1.4133 1.65 1.65 1.0914 1.0885 1.0892 1.0921 1.0946 1.092 1.0401 1.54 1.54 1.54 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.54 1.54 1.54 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 24 24 25 12 12 12 16 16 17 5 5 5 20 20 21 14 14 14 14 26 26 30 25 25 25 27 27 28 25 25 25 31 31 32 25 25 25 35 35 36 14 14 14 39 39 43 38 38 38 40 40 41 38 38 38 44 44 45 38 38 38 48 48 49 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 25 25 25 25 25 25 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 39 39 39 39 39 39 43 43 43 43 43 43 47 47 47 47 47 47 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 15 24 25 38 25 38 38 16 17 18 17 18 18 20 21 22 21 22 22 23 26 30 34 30 34 34 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 39 43 47 43 47 47 40 41 42 41 42 42 44 45 46 45 46 46 48 49 50 49 50 50 108.2293 137.9877 107.6267 109.6643 124.824 125.0538 122.952 128.6577 108.3383 118.2665 121.4088 120.3182 119.0903 120.3861 120.5061 122.1185 118.7317 119.1495 118.7134 120.461 120.8244 107.2683 133.8453 118.8404 106.3736 115.3206 113.7624 95.2724 112.83 119.3966 103.9958 106.922 114.9021 109.9915 108.9567 108.8478 109.8413 110.0853 109.0908 111.3711 110.7349 111.2225 107.6102 108.1917 107.5465 99.566 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 25 38 1 1 1 24 24 24 38 38 38 1 1 1 24 24 24 25 25 25 14 14 14 30 30 30 34 34 34 14 14 14 26 26 26 34 34 34 14 14 14 26 26 26 30 30 30 14 14 14 43 43 43 47 47 47 14 14 14 39 39 39 47 47 47 14 14 14 39 39 39 43 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 24 24 24 25 25 25 25 25 25 25 25 25 38 38 38 38 38 38 38 38 38 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 43 47 47 47 47 47 47 47 47 47 8 13 8 13 3 15 3 15 24 25 38 24 25 38 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 23 23 23 26 30 34 26 30 34 26 30 34 39 43 47 39 43 47 39 43 47 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 48 49 50 48 49 50 48 49 50 1.0497 173.6005 -146.2993 26.2514 -2.8916 124.2387 154.8439 -78.0258 128.9588 21.3587 -118.2424 -18.5149 -126.115 94.2839 1.2403 178.6498 -171.2894 6.12 -1.6761 179.2461 -178.7395 2.1827 179.3597 1.4924 -3.0558 179.0768 -178.9445 53.001 3.6513 -124.4032 0.9998 -177.4849 -179.912 1.6033 -0.2049 179.5936 178.2779 -1.9237 -28.2467 91.4572 -149.0169 153.2903 -87.0058 32.5201 0.0116 179.6167 -179.786 -0.181 -177.7934 -0.6176 2.6031 179.7788 -60.5387 59.9157 178.7753 62.7636 -176.782 -57.9224 3.0623 118.1857 -119.8478 58.5332 -61.4668 178.5332 -43.4533 -163.4533 76.5467 -159.9682 80.0318 -39.9683 -123.1326 -3.1326 116.8674 -16.7738 103.2262 -136.7738 98.0575 -141.9425 -21.9425 -88.5889 31.4111 151.4111 31.4111 151.4111 -88.5889 151.4111 -88.5888 31.4112 101.6379 -138.3621 -18.3621 -18.3621 101.6379 -138.3621 -138.3621 -18.3621 101.6379 -170.4885 -50.4885 69.5115 -50.4885 69.5115 -170.4885 69.5115 -170.4885 -50.4885 121.4512 -118.5487 1.4513 1.4513 121.4513 -118.5487 -118.5488 1.4513 121.4513 -78.9664 41.0336 161.0336 41.0336 161.0336 -78.9664 161.0336 -78.9664 41.0336 -39.5558 80.4442 -159.5558 -159.5558 -39.5558 80.4442 80.4442 -159.5558 -39.5558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00091 0.00226 0.00269 0.00351 0.00381 0.00488 0.00558 0.00624 0.01113 0.01528 0.01707 0.01805 0.01855 0.01960 0.02126 0.02153 0.02212 0.02215 0.02227 0.02247 0.02408 0.03000 0.03534 0.04231 0.04622 0.04726 0.05020 0.05167 0.05226 0.05256 0.05277 0.05282 0.05419 0.05433 0.05463 0.05482 0.05494 0.05529 0.05674 0.06151 0.06249 0.06945 0.07109 0.07211 0.07436 0.07677 0.08283 0.11948 0.12949 0.14092 0.14968 0.15066 0.15494 0.15548 0.15758 0.15840 0.15908 0.15922 0.15993 0.15994 0.15996 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16008 0.16012 0.16026 0.16044 0.16113 0.16134 0.16172 0.16269 0.16361 0.16373 0.16621 0.17056 0.18442 0.19929 0.20878 0.22402 0.22468 0.23135 0.23536 0.24371 0.24790 0.25195 0.26575 0.27970 0.28451 0.28791 0.28967 0.29954 0.31053 0.31666 0.32406 0.34059 0.34288 0.34381 0.34566 0.34578 0.34677 0.34904 0.35046 0.35354 0.35398 0.35500 0.35602 0.35955 0.36495 0.37173 0.37182 0.37199 0.37217 0.37220 0.37228 0.37233 0.37238 0.37265 0.37312 0.37322 0.37430 0.37663 0.37870 0.38156 0.38706 0.38951 0.40475 0.42873 0.43842 0.45377 0.46205 0.46931 0.48351 0.54337 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 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 -7.99260972e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.001074 0.000115 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.370675e-10 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 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 14 15 15 15 19 19 19 23 25 25 25 26 26 26 30 30 30 34 34 34 38 38 38 39 39 39 43 43 43 47 47 47 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 24 25 38 16 17 18 20 21 22 24 26 30 34 27 28 29 31 32 33 35 36 37 39 43 47 40 41 42 44 45 46 48 49 50 1.3446 1.4762 1.6264 1.4591 1.0801 1.381 1.3955 1.4373 1.3965 1.0851 1.4009 1.5068 1.3898 1.0855 1.3915 1.0842 1.4869 1.4128 1.6645 1.6454 1.0911 1.0882 1.0889 1.0919 1.0945 1.0922 1.0408 1.5427 1.5398 1.5373 1.0944 1.0958 1.097 1.0932 1.0977 1.0908 1.0979 1.0953 1.0926 1.539 1.5405 1.5408 1.0981 1.091 1.0956 1.093 1.0943 1.0975 1.0955 1.0919 1.0977 -DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0012|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 24 24 25 12 12 12 16 16 17 5 5 5 20 20 21 14 14 14 14 26 26 30 25 25 25 27 27 28 25 25 25 31 31 32 25 25 25 35 35 36 14 14 14 39 39 43 38 38 38 40 40 41 38 38 38 44 44 45 38 38 38 48 48 49 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 25 25 25 25 25 25 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 39 39 39 39 39 39 43 43 43 43 43 43 47 47 47 47 47 47 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 15 24 25 38 25 38 38 16 17 18 17 18 18 20 21 22 21 22 22 23 26 30 34 30 34 34 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 39 43 47 43 47 47 40 41 42 41 42 42 44 45 46 45 46 46 48 49 50 49 50 50 108.0143 138.865 107.2541 109.5527 125.2396 124.5753 123.083 128.682 108.1208 118.2206 121.3176 120.4503 119.0618 120.501 120.4184 122.1581 118.697 119.1448 118.7094 120.4761 120.8144 107.4431 133.7154 118.7446 106.0915 114.3121 110.8666 97.3089 109.1381 118.711 95.9744 107.15 122.4506 110.1877 108.9287 108.4024 109.9162 110.2528 109.1169 111.3863 110.7377 111.1956 107.6468 108.1955 107.5154 99.5004 110.5078 112.5939 112.0741 106.6015 106.5191 108.2129 112.3465 111.5406 110.3612 108.0965 107.1057 107.1489 111.6656 109.9051 112.7516 106.8772 108.0308 107.3469 110.2928 111.4152 112.3641 107.5153 107.1767 107.8568 112.461 111.9718 110.797 106.7268 108.4419 106.1351 110.4304 112.5926 111.026 107.4726 107.5435 107.5626 112.069 111.9586 110.307 107.9181 106.5055 107.8363 111.6054 112.3374 110.1297 107.8688 107.3957 107.2797 -DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = 0.0014|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = 0.0011|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 25 38 1 1 1 24 24 24 38 38 38 1 1 1 24 24 24 25 25 25 14 14 14 30 30 30 34 34 34 14 14 14 26 26 26 34 34 34 14 14 14 26 26 26 30 30 30 14 14 14 43 43 43 47 47 47 14 14 14 39 39 39 47 47 47 14 14 14 39 39 39 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 24 24 24 25 25 25 25 25 25 25 25 25 38 38 38 38 38 38 38 38 38 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 43 47 47 47 47 47 47 47 47 8 13 8 13 3 15 3 15 24 25 38 24 25 38 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 23 23 23 26 30 34 26 30 34 26 30 34 39 43 47 39 43 47 39 43 47 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 48 49 50 48 49 50 48 49 5.6009 176.8045 -142.2267 28.9769 -8.7155 113.7722 149.7672 -87.7451 144.0779 45.1272 -101.7665 -3.9013 -102.852 110.2543 -0.2981 175.9453 -171.5732 4.6702 -1.8704 179.363 -177.5084 3.725 178.3 1.396 -5.2817 177.8144 -175.3635 59.9882 8.4812 -116.1671 1.3521 -177.078 -179.8702 1.6997 -0.4458 179.579 177.9856 -1.9896 -24.5604 95.2013 -145.3275 157.0309 -83.2073 36.2638 -0.0389 179.9038 179.9363 -0.121 -176.3124 -0.4005 3.7451 179.657 -55.5718 65.0776 -176.304 64.2766 -175.074 -56.4556 -5.9993 104.2289 -129.1227 50.4696 -68.612 169.1075 -49.4178 -168.4994 69.22 -164.1193 76.7991 -45.4814 -142.1718 -21.9984 96.2821 -33.4587 86.7147 -155.0048 75.5254 -164.3012 -46.0207 -60.4131 61.1422 -179.8705 62.2401 -176.2046 -57.2173 177.6194 -60.8254 58.162 60.0397 178.4695 -61.8141 -61.2946 57.1352 176.8516 -175.5278 -57.0979 62.6184 -174.165 -54.8443 66.3229 -53.1947 66.126 -172.7069 61.0927 -179.5866 -58.4194 177.6599 -62.2053 58.4644 54.4991 174.6339 -64.6965 -59.4613 60.6734 -178.6569 -68.6108 52.8162 172.9051 54.8541 176.2811 -63.63 170.3727 -68.2003 51.8887 -56.0045 65.296 -175.1902 -179.8847 -58.5842 60.9295 65.7659 -172.9336 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = -0.0006|-DE/DX = -0.0008|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0027|-DE/DX = -0.0016|-DE/DX = -0.0017|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 5 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 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. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 50 50 50 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 0 0 0 0 0 0 0 0 241.01029999999986 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AuxInfo=1/0/N:19,26,30,34,39,43,47,15,6,7,4,2,5,8,3,1,25,38,14,12/E:(2,3,4,5,6,7)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.4,20.4/rA:50nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHHHCCHHHCHHHCHHHCCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s12;s14;s14;s25;s26;s26;s26;s25;s30;s30;s30;s25;s34;s34;s34;s14;s38;s39;s39;s39;s38;s43;s43;s43;s38;s47;s47;s47;/rC:-1.2115,-1.4004,.3799;-2.5153,-1.3614,.7066;-1.9714,.7748,.0449;-2.1106,2.1089,-.2837;-3.3793,2.6843,-.1857;-4.4488,1.9005,.2663;-4.2918,.5638,.6128;-3.0291,-.0108,.5049;-1.2658,2.6958,-.6292;-5.431,2.3556,.3469;-5.1384,-.0171,.961;-.7766,-.0236,.0725;-3.1268,-2.2223,.9341;-.1581,-2.4106,-.3377;.2116,.535,1.0328;-.1822,.4869,2.0491;1.1334,-.0394,.9649;.4141,1.5684,.7555;-3.6027,4.1174,-.5939;-2.6799,4.6979,-.5308;-3.961,4.1749,-1.6265;-4.3512,4.5967,.041;.052,-.5833,-.7638;.6168,-1.4271,-.9921;-.8513,-3.0316,-1.7178;-1.4264,-1.8973,-2.5911;-2.2003,-1.3238,-2.0717;-.644,-1.2004,-2.9119;-1.8846,-2.3093,-3.4987;-2.0189,-3.9883,-1.4143;-2.8175,-3.4876,-.8606;-2.4597,-4.3494,-2.3526;-1.7091,-4.864,-.8424;.1692,-3.7804,-2.5902;-.2924,-4.087,-3.5379;1.0294,-3.1471,-2.8322;.5448,-4.6853,-2.1067;.866,-3.2862,.6067;2.2666,-3.4245,-.0159;2.9332,-3.9775,.6591;2.2512,-3.9555,-.9687;2.717,-2.4415,-.1925;1.0589,-2.6465,1.9947;1.6112,-1.7049,1.9397;.1036,-2.4482,2.4903;1.6422,-3.3126,2.6434;.3038,-4.6982,.8604;-.6974,-4.6602,1.3034;.2432,-5.2913,-.0544;.9516,-5.2427,1.5596; Gaussian 16 GINC-IRENE5063 PENASFRA tbu_indole 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 0 0 0 0 0 0 0 0 241.01029999999986 AuxInfo=1/0/N:19,26,30,34,39,43,47,15,6,7,4,2,5,8,3,1,25,38,14,12/E:(2,3,4,5,6,7)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.4,20.4/rA:50nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHHHCCHHHCHHHCHHHCCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s12;s14;s14;s25;s26;s26;s26;s25;s30;s30;s30;s25;s34;s34;s34;s14;s38;s39;s39;s39;s38;s43;s43;s43;s38;s47;s47;s47;/rC:-1.2115,-1.4004,.3799;-2.5153,-1.3614,.7066;-1.9714,.7748,.0449;-2.1106,2.1089,-.2837;-3.3793,2.6843,-.1857;-4.4488,1.9005,.2663;-4.2918,.5638,.6128;-3.0291,-.0108,.5049;-1.2658,2.6958,-.6291;-5.431,2.3556,.3469;-5.1384,-.0171,.961;-.7766,-.0236,.0725;-3.1268,-2.2223,.9341;-.1581,-2.4106,-.3377;.2116,.535,1.0328;-.1822,.4869,2.0491;1.1334,-.0394,.9649;.4141,1.5684,.7555;-3.6027,4.1174,-.5939;-2.6799,4.6978,-.5308;-3.961,4.1749,-1.6265;-4.3512,4.5967,.041;.052,-.5833,-.7638;.6168,-1.4271,-.9921;-.8513,-3.0316,-1.7178;-1.4264,-1.8973,-2.5911;-2.2003,-1.3238,-2.0717;-.644,-1.2004,-2.9119;-1.8846,-2.3093,-3.4987;-2.0189,-3.9883,-1.4143;-2.8175,-3.4876,-.8606;-2.4597,-4.3494,-2.3526;-1.7091,-4.864,-.8424;.1692,-3.7804,-2.5902;-.2924,-4.087,-3.5379;1.0294,-3.1471,-2.8322;.5448,-4.6853,-2.1067;.866,-3.2862,.6067;2.2666,-3.4245,-.0159;2.9332,-3.9775,.6591;2.2512,-3.9555,-.9687;2.717,-2.4415,-.1925;1.0589,-2.6465,1.9947;1.6112,-1.7049,1.9398;.1036,-2.4482,2.4903;1.6422,-3.3126,2.6434;.3038,-4.6982,.8604;-.6974,-4.6602,1.3034;.2432,-5.2913,-.0544;.9516,-5.2427,1.5596; tbu_indole Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 14 15 15 15 19 19 19 23 25 25 25 26 26 26 30 30 30 34 34 34 38 38 38 39 39 39 43 43 43 47 47 47 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 24 25 38 16 17 18 20 21 22 24 26 30 34 27 28 29 31 32 33 35 36 37 39 43 47 40 41 42 44 45 46 48 49 50 1.3446 1.4762 1.6264 1.4591 1.0801 1.381 1.3955 1.4373 1.3965 1.0851 1.4009 1.5068 1.3898 1.0855 1.3915 1.0842 1.4869 1.4128 1.6645 1.6454 1.0911 1.0882 1.0889 1.0919 1.0945 1.0922 1.0408 1.5427 1.5398 1.5373 1.0944 1.0958 1.097 1.0932 1.0977 1.0908 1.0979 1.0953 1.0926 1.539 1.5405 1.5408 1.0981 1.091 1.0956 1.093 1.0943 1.0975 1.0955 1.0919 1.0977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 24 24 25 12 12 12 16 16 17 5 5 5 20 20 21 14 14 14 14 26 26 30 25 25 25 27 27 28 25 25 25 31 31 32 25 25 25 35 35 36 14 14 14 39 39 43 38 38 38 40 40 41 38 38 38 44 44 45 38 38 38 48 48 49 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 25 25 25 25 25 25 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 39 39 39 39 39 39 43 43 43 43 43 43 47 47 47 47 47 47 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 15 24 25 38 25 38 38 16 17 18 17 18 18 20 21 22 21 22 22 23 26 30 34 30 34 34 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 39 43 47 43 47 47 40 41 42 41 42 42 44 45 46 45 46 46 48 49 50 49 50 50 108.0143 138.865 107.2541 109.5527 125.2396 124.5753 123.083 128.682 108.1208 118.2206 121.3176 120.4503 119.0618 120.501 120.4184 122.1581 118.697 119.1448 118.7094 120.4761 120.8144 107.4431 133.7154 118.7446 106.0915 114.3121 110.8666 97.3089 109.1381 118.711 95.9744 107.15 122.4506 110.1877 108.9287 108.4024 109.9162 110.2528 109.1169 111.3863 110.7377 111.1956 107.6468 108.1955 107.5154 99.5004 110.5078 112.5939 112.0741 106.6015 106.5191 108.2129 112.3465 111.5406 110.3612 108.0965 107.1057 107.1489 111.6656 109.9051 112.7516 106.8772 108.0308 107.3469 110.2928 111.4152 112.3641 107.5153 107.1767 107.8568 112.461 111.9718 110.797 106.7268 108.4419 106.1351 110.4304 112.5926 111.026 107.4726 107.5435 107.5626 112.069 111.9586 110.307 107.9181 106.5055 107.8363 111.6054 112.3374 110.1297 107.8688 107.3957 107.2797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 25 38 1 1 1 24 24 24 38 38 38 1 1 1 24 24 24 25 25 25 14 14 14 30 30 30 34 34 34 14 14 14 26 26 26 34 34 34 14 14 14 26 26 26 30 30 30 14 14 14 43 43 43 47 47 47 14 14 14 39 39 39 47 47 47 14 14 14 39 39 39 43 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 24 24 24 25 25 25 25 25 25 25 25 25 38 38 38 38 38 38 38 38 38 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 43 47 47 47 47 47 47 47 47 47 8 13 8 13 3 15 3 15 24 25 38 24 25 38 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 23 23 23 26 30 34 26 30 34 26 30 34 39 43 47 39 43 47 39 43 47 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 48 49 50 48 49 50 48 49 50 5.6009 176.8045 -142.2267 28.9769 -8.7155 113.7722 149.7672 -87.7451 144.0779 45.1272 -101.7665 -3.9013 -102.852 110.2543 -0.2981 175.9453 -171.5732 4.6702 -1.8704 179.363 -177.5084 3.725 178.3 1.396 -5.2817 177.8144 -175.3635 59.9882 8.4812 -116.1671 1.3521 -177.078 -179.8702 1.6997 -0.4458 179.579 177.9856 -1.9896 -24.5604 95.2013 -145.3275 157.0309 -83.2073 36.2638 -0.0389 179.9038 179.9363 -0.121 -176.3124 -0.4005 3.7451 179.657 -55.5718 65.0776 -176.304 64.2766 -175.074 -56.4556 -5.9993 104.2289 -129.1227 50.4696 -68.612 169.1075 -49.4178 -168.4994 69.22 -164.1193 76.7991 -45.4814 -142.1718 -21.9984 96.2821 -33.4587 86.7147 -155.0048 75.5254 -164.3012 -46.0207 -60.4131 61.1422 -179.8705 62.2401 -176.2046 -57.2173 177.6194 -60.8254 58.162 60.0397 178.4695 -61.8141 -61.2946 57.1352 176.8516 -175.5278 -57.0979 62.6184 -174.165 -54.8443 66.3229 -53.1947 66.126 -172.7069 61.0927 -179.5866 -58.4194 177.6599 -62.2053 58.4644 54.4991 174.6339 -64.6965 -59.4613 60.6734 -178.6569 -68.6108 52.8162 172.9051 54.8541 176.2811 -63.63 170.3727 -68.2003 51.8887 -56.0045 65.296 -175.1902 -179.8847 -58.5842 60.9295 65.7659 -172.9336 -53.4199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00076 0.00206 0.00290 0.00338 0.00395 0.00468 0.00511 0.00610 0.00951 0.01088 0.01555 0.01606 0.01751 0.01810 0.01950 0.02033 0.02189 0.02347 0.02605 0.02738 0.02882 0.02979 0.03418 0.04004 0.04261 0.04376 0.04456 0.04510 0.04541 0.04578 0.04589 0.04616 0.04645 0.04681 0.04714 0.04727 0.04761 0.04809 0.04907 0.05566 0.05635 0.05648 0.05853 0.05972 0.06092 0.06282 0.07196 0.09563 0.10163 0.11172 0.11479 0.11580 0.11623 0.11669 0.11711 0.11896 0.12125 0.12168 0.12304 0.12389 0.12470 0.12999 0.13270 0.13622 0.13885 0.14056 0.14251 0.14348 0.14499 0.14545 0.14699 0.14800 0.15197 0.15357 0.15686 0.15823 0.16583 0.16763 0.16906 0.17346 0.17770 0.18264 0.18639 0.19236 0.19405 0.19876 0.20403 0.21440 0.22616 0.24451 0.26936 0.27254 0.27420 0.27627 0.27727 0.28078 0.29933 0.30547 0.31213 0.31969 0.32427 0.32687 0.32724 0.32783 0.32910 0.32967 0.33061 0.33160 0.33374 0.33418 0.33582 0.33623 0.33671 0.33741 0.34171 0.34184 0.34236 0.34335 0.34507 0.34524 0.34663 0.34715 0.34905 0.35207 0.35391 0.35795 0.35974 0.36110 0.36185 0.37371 0.38224 0.40604 0.42350 0.45309 0.48278 0.51459 0.54523 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 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= 85.15 degrees. 1 2 0.00010301 0.00000002 0.00000002 0.00000000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000951 0.000103 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.691036e-10 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 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 14 15 15 15 19 19 19 23 25 25 25 26 26 26 30 30 30 34 34 34 38 38 38 39 39 39 43 43 43 47 47 47 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 24 25 38 16 17 18 20 21 22 24 26 30 34 27 28 29 31 32 33 35 36 37 39 43 47 40 41 42 44 45 46 48 49 50 1.3446 1.4762 1.6264 1.4591 1.0801 1.381 1.3955 1.4373 1.3965 1.0851 1.4009 1.5068 1.3898 1.0855 1.3915 1.0842 1.4869 1.4128 1.6645 1.6454 1.0911 1.0882 1.0889 1.0919 1.0945 1.0922 1.0408 1.5427 1.5398 1.5373 1.0944 1.0958 1.097 1.0932 1.0977 1.0908 1.0979 1.0953 1.0926 1.539 1.5405 1.5408 1.0981 1.091 1.0956 1.093 1.0943 1.0975 1.0955 1.0919 1.0977 -DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0012|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 24 24 25 12 12 12 16 16 17 5 5 5 20 20 21 14 14 14 14 26 26 30 25 25 25 27 27 28 25 25 25 31 31 32 25 25 25 35 35 36 14 14 14 39 39 43 38 38 38 40 40 41 38 38 38 44 44 45 38 38 38 48 48 49 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 25 25 25 25 25 25 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 39 39 39 39 39 39 43 43 43 43 43 43 47 47 47 47 47 47 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 15 24 25 38 25 38 38 16 17 18 17 18 18 20 21 22 21 22 22 23 26 30 34 30 34 34 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 39 43 47 43 47 47 40 41 42 41 42 42 44 45 46 45 46 46 48 49 50 49 50 50 108.0143 138.865 107.2541 109.5527 125.2396 124.5753 123.083 128.682 108.1208 118.2206 121.3176 120.4503 119.0618 120.501 120.4184 122.1581 118.697 119.1448 118.7094 120.4761 120.8144 107.4431 133.7154 118.7446 106.0915 114.3121 110.8666 97.3089 109.1381 118.711 95.9744 107.15 122.4506 110.1877 108.9287 108.4024 109.9162 110.2528 109.1169 111.3863 110.7377 111.1956 107.6468 108.1955 107.5154 99.5004 110.5078 112.5939 112.0741 106.6015 106.5191 108.2129 112.3465 111.5406 110.3612 108.0965 107.1057 107.1489 111.6656 109.9051 112.7516 106.8772 108.0308 107.3469 110.2928 111.4152 112.3641 107.5153 107.1767 107.8568 112.461 111.9718 110.797 106.7268 108.4419 106.1351 110.4304 112.5926 111.026 107.4726 107.5435 107.5626 112.069 111.9586 110.307 107.9181 106.5055 107.8363 111.6054 112.3374 110.1297 107.8688 107.3957 107.2797 -DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = 0.0014|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = 0.0011|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 25 38 1 1 1 24 24 24 38 38 38 1 1 1 24 24 24 25 25 25 14 14 14 30 30 30 34 34 34 14 14 14 26 26 26 34 34 34 14 14 14 26 26 26 30 30 30 14 14 14 43 43 43 47 47 47 14 14 14 39 39 39 47 47 47 14 14 14 39 39 39 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 24 24 24 25 25 25 25 25 25 25 25 25 38 38 38 38 38 38 38 38 38 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 34 34 34 34 34 34 34 34 34 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 43 47 47 47 47 47 47 47 47 8 13 8 13 3 15 3 15 24 25 38 24 25 38 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 23 23 23 26 30 34 26 30 34 26 30 34 39 43 47 39 43 47 39 43 47 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 48 49 50 48 49 50 48 49 5.6009 176.8045 -142.2267 28.9769 -8.7155 113.7722 149.7672 -87.7451 144.0779 45.1272 -101.7665 -3.9013 -102.852 110.2543 -0.2981 175.9453 -171.5732 4.6702 -1.8704 179.363 -177.5084 3.725 178.3 1.396 -5.2817 177.8144 -175.3635 59.9882 8.4812 -116.1671 1.3521 -177.078 -179.8702 1.6997 -0.4458 179.579 177.9856 -1.9896 -24.5604 95.2013 -145.3275 157.0309 -83.2073 36.2638 -0.0389 179.9038 179.9363 -0.121 -176.3124 -0.4005 3.7451 179.657 -55.5718 65.0776 -176.304 64.2766 -175.074 -56.4556 -5.9993 104.2289 -129.1227 50.4696 -68.612 169.1075 -49.4178 -168.4994 69.22 -164.1193 76.7991 -45.4814 -142.1718 -21.9984 96.2821 -33.4587 86.7147 -155.0048 75.5254 -164.3012 -46.0207 -60.4131 61.1422 -179.8705 62.2401 -176.2046 -57.2173 177.6194 -60.8254 58.162 60.0397 178.4695 -61.8141 -61.2946 57.1352 176.8516 -175.5278 -57.0979 62.6184 -174.165 -54.8443 66.3229 -53.1947 66.126 -172.7069 61.0927 -179.5866 -58.4194 177.6599 -62.2053 58.4644 54.4991 174.6339 -64.6965 -59.4613 60.6734 -178.6569 -68.6108 52.8162 172.9051 54.8541 176.2811 -63.63 170.3727 -68.2003 51.8887 -56.0045 65.296 -175.1902 -179.8847 -58.5842 60.9295 65.7659 -172.9336 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = -0.0006|-DE/DX = -0.0008|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0027|-DE/DX = -0.0016|-DE/DX = -0.0017|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.344633 0.000000 2.328306 2.301544 0.000000 3.682896 3.631481 1.381013 0.000000 4.658669 4.232036 2.383548 1.396492 0.000000 4.624807 3.817396 2.730203 2.411119 1.400944 0.000000 3.660643 2.621307 2.398198 2.819369 2.442680 1.389765 0.000000 2.291321 1.459078 1.395520 2.441033 2.804058 2.392809 1.391474 0.000000 4.218969 4.450434 2.154621 1.085081 2.159508 3.400906 3.904420 3.423561 0.000000 5.649094 4.737816 3.815615 3.388747 2.145047 1.085452 2.139862 3.375466 4.291513 0.000000 4.203730 2.958470 3.390615 3.903450 3.421529 2.152958 1.084164 2.158051 4.988521 2.468305 0.000000 1.476179 2.283600 1.437276 2.540486 3.764721 4.150324 3.604671 2.293665 2.850760 5.234434 4.451372 0.000000 2.156570 1.080141 3.332856 4.612443 5.039000 4.380726 3.036871 2.254850 5.485808 5.158578 2.984955 3.331616 0.000000 1.626424 2.783440 3.685284 4.923528 6.029649 6.112346 5.180525 3.835568 5.233304 7.140621 5.676130 2.499724 3.235079 0.000000 2.489404 3.337490 2.408090 3.098891 4.358728 4.916515 4.523064 3.328511 3.100626 5.968607 5.378908 1.486857 4.330938 3.269809 0.000000 2.721606 3.265205 2.701971 3.433909 4.477026 4.835346 4.354000 3.276742 3.636831 5.825732 5.099142 2.126215 4.153640 3.754057 1.091050 0.000000 2.773651 3.889418 3.339019 4.086297 5.395035 5.950875 5.469999 4.187976 3.972208 7.014947 6.271854 2.108254 4.786971 2.997938 1.088226 1.784244 0.000000 3.405481 4.143386 2.612535 2.783231 4.064573 4.898784 4.814071 3.796380 2.451628 5.912023 5.778096 2.102099 5.190260 4.165974 1.088947 1.788503 1.773758 0.000000 6.091937 5.735074 3.773872 2.521233 1.506790 2.524010 3.815628 4.310233 2.735548 2.707695 4.676558 5.057555 6.538527 7.385510 5.479839 5.644955 6.491481 4.944996 0.000000 6.338303 6.186528 4.027885 2.662318 2.159334 3.404371 4.582181 4.833827 2.453109 3.718163 5.522716 5.126313 7.087562 7.545032 5.304293 5.534167 6.262623 4.584915 1.091949 0.000000 6.532150 6.179344 4.279347 3.081441 2.153221 2.998974 4.261938 4.788644 3.232083 3.060235 5.065043 5.536648 6.940915 7.713101 6.142581 6.433544 7.101291 5.622211 1.094530 1.764929 0.000000 6.777691 6.269984 4.502247 3.363747 2.157171 2.707380 4.073676 4.815808 3.685368 2.506422 4.770060 5.841737 6.985337 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2.658581 4.438935 5.670399 6.234028 5.741325 4.556133 3.741316 6.379332 6.513928 4.555117 4.127377 2.217581 2.916414 5.379756 5.586348 5.552685 6.214373 7.650093 8.193271 7.785152 8.277741 4.083872 4.007202 2.192890 2.731143 2.555350 3.763520 3.036244 1.093185 0.000000 4.209722 4.276674 5.678411 6.790569 7.417118 7.062339 6.024104 5.226172 7.350555 7.814894 6.076528 5.237045 3.971436 3.621602 6.515702 6.924710 6.518640 7.275985 8.722755 9.231499 8.685916 9.451958 4.797527 4.456018 2.174128 2.671624 3.049689 3.677842 2.409668 1.097745 1.759799 0.000000 3.706490 3.913683 5.714163 7.006693 7.758607 7.381925 6.184510 5.206771 7.575724 8.209035 6.205150 5.013522 3.484852 2.946007 6.029427 6.270820 5.884091 6.959632 9.182149 9.616010 9.348081 9.862271 4.629383 4.152625 2.204499 3.455296 3.779567 4.340464 3.689622 1.090807 1.767233 1.763220 0.000000 4.048794 4.891508 5.681201 6.723174 7.756624 7.858669 7.002280 5.832538 6.917092 8.811296 7.412426 4.700855 5.070704 2.656535 5.634750 6.313184 5.250087 6.313760 8.977076 9.178224 9.015221 9.875859 3.683864 2.879642 1.537313 2.468216 3.452328 2.724239 2.684717 2.492758 3.463778 2.700273 2.785141 0.000000 4.838640 5.512340 6.268415 7.230809 8.161870 8.221816 7.406320 6.359949 7.444113 9.110623 7.764529 5.457177 5.613370 3.615198 6.519831 7.221311 6.220234 7.135577 9.324036 9.587331 9.239652 10.231737 4.482208 3.792500 2.176989 2.641443 3.664071 2.974603 2.386800 2.738653 3.728745 2.484155 3.142707 1.097851 0.000000 4.288490 5.317630 5.715298 6.631768 7.774700 8.067910 7.345402 6.119195 6.652928 9.062215 7.888467 4.632020 5.684617 2.859278 5.400469 6.204961 4.907825 5.957075 8.901702 8.977748 8.942611 9.857635 3.436134 2.552414 2.189196 2.766118 3.786096 2.568380 3.104484 3.465645 4.336178 3.721542 3.795622 1.095288 1.768818 0.000000 4.478677 5.322283 6.385388 7.518975 8.567300 8.598840 7.638140 6.437681 7.742195 9.555306 7.968768 5.312813 5.365945 2.966033 6.100674 6.674582 5.600441 6.878778 9.847715 10.046178 9.951667 10.711581 4.344213 3.444281 2.198902 3.448666 4.340129 3.769140 3.672228 2.745534 3.780524 3.033252 2.590480 1.092560 1.762787 1.768398 0.000000 2.814949 3.892027 4.985812 6.225780 7.368635 7.434068 6.436264 5.090249 6.469662 8.458699 6.845811 3.691627 4.145036 1.645436 3.900180 4.173183 3.277459 4.877882 8.730646 8.809843 9.162719 9.469920 3.137931 2.464672 2.901242 4.172581 4.519661 4.360261 5.037363 3.591720 3.970090 4.576947 3.349671 3.309093 4.377364 3.445657 3.069685 0.000000 4.043649 5.257829 5.966431 7.060442 8.319938 8.575098 7.701583 6.322110 7.093077 9.632958 8.209660 4.564511 5.606822 2.647817 4.582562 5.055639 3.701978 5.381027 9.574060 9.523966 9.956284 10.398917 3.679158 2.768437 3.573838 4.754229 5.347240 4.669636 5.532338 4.543103 5.154212 5.352980 4.308345 3.339635 4.403712 3.088614 2.987597 1.538996 0.000000 4.888599 6.044199 6.856884 7.960737 9.216303 9.444576 8.533842 7.162957 7.989019 10.495982 8.995923 5.453448 6.315055 3.606263 5.282938 5.618631 4.340694 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7.271115 7.348363 6.391110 5.087139 6.389803 8.357982 6.810961 3.734140 4.338787 2.641439 3.430065 3.370699 2.804165 4.440387 8.612913 8.619609 9.211122 9.249371 3.588901 3.256308 4.192841 5.269565 5.376630 5.391358 6.241509 4.784926 4.887431 5.846388 4.541843 4.806138 5.874647 4.852948 4.608933 1.540457 2.471065 2.658656 3.452113 2.752322 0.000000 3.239323 4.320433 4.751193 5.774107 6.977561 7.247256 6.461623 5.144021 5.851683 8.283515 7.025863 3.466215 4.871023 2.969058 2.792551 2.834080 1.988098 3.680996 8.215985 8.093978 8.850917 8.880586 3.316343 3.108303 4.604473 5.458256 5.546551 5.373921 6.493292 5.444404 5.534700 6.479967 5.361355 5.187246 6.269215 5.018997 5.137436 2.198377 2.685328 2.924530 3.732871 2.512376 1.092994 0.000000 2.698311 3.349787 4.546725 5.776201 6.755198 6.676930 5.649449 4.438076 6.169779 7.635568 5.977208 3.535347 3.592769 2.840306 3.321908 2.981714 3.031419 4.386162 8.145851 8.242604 8.793943 8.687582 3.750873 3.665067 4.354281 5.335246 5.232935 5.594614 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3.584928 5.848636 5.861127 5.240327 6.879405 10.629663 10.787590 11.089423 11.280013 5.283652 4.602363 4.345176 5.837370 6.203092 6.235455 6.498883 4.386536 4.810753 5.266905 3.604474 4.468918 5.372884 4.866794 3.730636 2.177843 2.741784 2.517634 3.120619 3.746116 2.634558 3.618775 3.065058 2.318760 1.097686 1.767477 1.763302 0.000000 0.6432986 0.1977393 0.1822740 1 -783.481400904 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 4.28D-14 1.00D-09 XBig12= 1.26D+02 4.21D+00. AX will form 49 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 4.28D-14 1.00D-09 XBig12= 1.13D+01 2.81D-01. 150 vectors produced by pass 2 Test12= 4.28D-14 1.00D-09 XBig12= 2.83D-01 9.20D-02. 150 vectors produced by pass 3 Test12= 4.28D-14 1.00D-09 XBig12= 2.82D-03 4.77D-03. 150 vectors produced by pass 4 Test12= 4.28D-14 1.00D-09 XBig12= 2.55D-05 3.68D-04. 150 vectors produced by pass 5 Test12= 4.28D-14 1.00D-09 XBig12= 1.83D-07 2.85D-05. 145 vectors produced by pass 6 Test12= 4.28D-14 1.00D-09 XBig12= 1.10D-09 2.04D-06. 43 vectors produced by pass 7 Test12= 4.28D-14 1.00D-09 XBig12= 5.78D-12 1.69D-07. 3 vectors produced by pass 8 Test12= 4.28D-14 1.00D-09 XBig12= 3.42D-14 1.76D-08. 1 vectors produced by pass 9 Test12= 4.28D-14 1.00D-09 XBig12= 2.09D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 9.86D-15 Solved reduced A of dimension 1092 with 153 vectors. Isotropic polarizability for W= 0.000000 280.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 71 72 73 74 75 76 77 78 79 80 O O O O O V V V V V -0.368795 -0.347980 -0.333898 -0.320425 -0.289888 0.024715 0.036798 0.038786 0.046104 0.046808 1.263482 1.336977 1.272564 1.332237 1.288009 1.250542 0.506709 0.800030 0.176245 0.147092 7.796886598041D+02 PT160920.400S Wed Mar 1 23:46:46 2023 -10.30423 -10.30174 -10.29840 -10.29382 -10.28909 -10.28470 -10.25956 -10.25827 -10.25444 -10.25394 -10.25309 -10.25247 -10.25238 -10.25196 -6.81392 -1.10330 -0.97255 -0.91518 -0.89433 -0.87955 -0.86230 -0.86010 -0.80029 -0.78434 -0.77025 -0.76698 -0.75938 -0.75913 -0.73609 -0.69392 -0.67179 -0.64891 -0.63045 -0.61691 -0.60158 -0.57743 -0.56489 -0.55569 -0.54262 -0.53003 -0.52708 -0.52193 -0.51769 -0.51346 -0.50843 -0.50104 -0.49925 -0.49420 -0.47614 -0.47324 -0.46956 -0.46367 -0.45402 -0.44958 -0.44726 -0.44274 -0.44083 -0.43260 -0.43084 -0.42775 -0.40508 -0.40057 -0.39076 -0.38417 -0.38149 -0.36880 -0.34798 -0.33390 -0.32042 -0.28989 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332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 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0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|39 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|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|43 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|48 H 1S|2S|3S|4S|5PX|5PY|5PZ|49 H 1S|2S|3S|4S|5PX|5PY|5PZ|50 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10477 0.88420 0.24685 0.18998 0.17248 0.76911 0.53583 0.46434 0.42169 0.55182 0.19795 0.15207 0.35820 -0.34494 0.28729 0.24076 0.27161 0.00793 0.01224 0.01053 0.02251 0.01773 1.10437 0.88453 0.23566 0.22030 0.18703 0.74629 0.51770 0.50917 0.46071 0.49197 0.18115 0.21039 0.35594 -0.13748 0.23498 0.06001 0.02465 0.00490 0.00975 0.00672 0.01636 0.01895 1.10443 0.88457 0.20528 0.23826 0.19220 0.75624 0.48732 0.52804 0.47605 0.40526 0.08819 0.11313 0.36107 0.06225 0.00441 0.12044 0.05200 0.00886 0.01294 0.01384 0.02372 0.03182 1.10436 0.88465 0.23164 0.22952 0.18178 0.75109 0.52333 0.51833 0.45500 0.45759 0.22321 0.19923 0.36184 -0.08905 0.10826 0.04541 0.05891 0.00436 0.00801 0.00970 0.01703 0.01815 1.10446 0.88486 0.23369 0.22041 0.17508 0.75800 0.52854 0.51715 0.44337 0.40943 0.20537 0.22796 0.33535 -0.19143 -0.29846 0.01669 -0.08997 0.00650 0.01199 0.01024 0.02176 0.02231 1.10441 0.88470 0.22761 0.23192 0.17872 0.75380 0.51722 0.52174 0.44882 0.46246 0.25413 0.17090 0.34510 0.37471 0.10586 -0.01759 -0.00688 0.00597 0.00542 0.00999 0.01701 0.01902 1.10440 0.88469 0.23010 0.23163 0.17724 0.75283 0.52118 0.52448 0.44526 0.46505 0.21714 0.17852 0.35494 0.02502 0.05308 -0.02791 0.06415 0.00424 0.00819 0.00931 0.01639 0.02043 1.10439 0.88465 0.23979 0.22329 0.17718 0.75739 0.52982 0.51996 0.45315 0.40048 0.17357 0.20501 0.34439 -0.26206 -0.00648 -0.03367 -0.04785 0.00664 0.01317 0.01145 0.01951 0.02620 0.27113 0.49045 0.04573 -0.02799 0.01058 0.00769 0.00700 0.27243 0.49182 0.03427 -0.04479 0.01271 0.00608 0.00579 0.27143 0.49416 0.03009 -0.04626 0.01080 0.00725 0.00676 1.09551 0.89581 0.25328 0.24639 0.27674 0.86504 0.59156 0.57976 0.63146 0.73534 0.39866 0.36340 0.52227 -0.61811 -0.06687 -0.07115 -0.10758 0.00483 0.00685 0.00721 0.00832 0.01034 0.27096 0.48917 0.04543 -0.07155 0.00753 0.01154 0.00688 1.13251 0.85439 0.14798 0.13896 0.16809 0.62038 0.33908 0.33472 0.37978 0.21078 0.07093 0.12096 0.07970 0.27667 0.25949 0.29046 0.03474 0.01914 0.02901 0.02696 0.01255 0.02865 1.10440 0.88479 0.20632 0.22252 0.20618 0.74166 0.49501 0.52405 0.49703 0.49371 0.25665 0.30794 0.27817 0.06519 0.05923 0.01193 -0.01610 0.01712 0.01356 0.00668 0.01083 0.01191 0.27171 0.47219 0.00588 -0.02000 0.00478 0.00446 0.01197 0.27259 0.47191 0.03708 -0.00521 0.01112 0.00765 0.00434 0.27291 0.47338 0.03149 -0.00534 0.00450 0.01257 0.00450 1.10424 0.88503 0.22085 0.20742 0.21864 0.73198 0.52135 0.50667 0.52092 0.48666 0.34500 0.21262 0.34823 0.12729 0.03235 -0.00252 0.01951 0.01056 0.00684 0.00735 0.00806 0.01152 0.27117 0.48439 0.05444 -0.00249 0.01040 0.00720 0.00515 0.26906 0.48211 0.02421 -0.00786 0.00601 0.00465 0.01211 0.27073 0.48157 0.05551 0.00905 0.00876 0.00636 0.00762 0.19176 0.41698 0.13846 -0.18865 0.01986 0.02528 0.01063 0.25425 0.56584 0.21706 -0.18861 0.00549 0.00592 0.00322 1.10448 0.88510 0.20194 0.20048 0.21352 0.72376 0.49375 0.48831 0.51659 0.52513 0.28465 0.26942 0.32027 -0.37487 -0.13944 -0.02761 0.11273 0.01014 0.01415 0.01541 0.01062 0.01809 1.10433 0.88484 0.21510 0.21371 0.21227 0.73542 0.50642 0.50509 0.50252 0.50101 0.34419 0.29180 0.33600 0.09931 0.00996 -0.02540 0.02477 0.00806 0.01092 0.01027 0.00329 0.01481 0.27314 0.47176 0.05948 0.04907 0.00881 0.00683 0.00698 0.27282 0.48213 0.06231 -0.00479 0.00887 0.00774 0.00542 0.27230 0.47718 0.06846 -0.01596 0.00619 0.00566 0.00986 1.10431 0.88487 0.21203 0.21413 0.21626 0.73508 0.50412 0.50637 0.50860 0.48063 0.28969 0.31488 0.34220 0.11708 0.00959 0.01203 -0.00010 0.00488 0.01194 0.01174 0.00769 0.01064 0.27343 0.47878 0.09553 -0.00325 0.00888 0.00682 0.00715 0.27194 0.48073 0.07159 -0.00155 0.00588 0.00553 0.01045 0.27398 0.47656 0.07293 0.01426 0.00565 0.00995 0.00750 1.10432 0.88487 0.21537 0.21420 0.21190 0.73577 0.50815 0.50558 0.50209 0.48012 0.30352 0.31883 0.32260 0.12969 -0.02430 0.01757 0.00209 0.00985 0.00948 0.00945 0.00598 0.01267 0.27231 0.47988 0.07219 -0.00168 0.00600 0.00537 0.01040 0.27278 0.47954 0.05866 -0.01188 0.00952 0.00735 0.00505 0.27390 0.47938 0.07308 -0.00321 0.00583 0.01026 0.00672 1.10445 0.88509 0.20772 0.20517 0.20552 0.72243 0.50727 0.49926 0.50281 0.53026 0.29948 0.30068 0.29046 -0.44370 -0.01594 -0.04416 -0.03853 0.01461 0.01330 0.01330 0.01435 0.01247 1.10432 0.88487 0.20867 0.21530 0.21734 0.73578 0.49907 0.50681 0.51115 0.48237 0.27006 0.34327 0.32540 0.02801 -0.00806 0.00861 -0.01806 0.00872 0.00991 0.00920 0.00771 0.01164 0.27214 0.48167 0.07468 -0.00163 0.00725 0.00680 0.00767 0.27382 0.47613 0.07483 0.01730 0.00474 0.00689 0.01142 0.27280 0.48242 0.06595 -0.01571 0.00575 0.01105 0.00514 1.10433 0.88486 0.21567 0.21523 0.21020 0.73698 0.50734 0.50490 0.50169 0.48285 0.34656 0.32816 0.27358 0.17148 0.02262 -0.00163 0.00639 0.00892 0.01282 0.00941 0.00627 0.01018 0.27452 0.48799 0.08978 0.03252 0.00711 0.01080 0.00478 0.27263 0.47773 0.05177 -0.02060 0.01118 0.00512 0.00595 0.27247 0.47790 0.07245 -0.01268 0.00698 0.00767 0.00707 1.10432 0.88485 0.21586 0.20934 0.21586 0.73492 0.50790 0.50001 0.50676 0.49368 0.33645 0.27528 0.34818 0.18934 0.00913 0.05740 0.00186 0.00501 0.00895 0.01440 0.01120 0.00789 0.27270 0.48022 0.06123 -0.02043 0.01124 0.00458 0.00598 0.27411 0.47787 0.07298 -0.00174 0.00499 0.00685 0.01097 0.27228 0.47908 0.07499 -0.00582 0.00746 0.00630 0.00802 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C C C C C C C C H H H N H B C H H H C H H H H H C C H H H C H H H C H H H C C H H H C H H H C H H H -0.574939 -0.344063 -0.170305 -0.302340 0.446689 -0.615066 -0.260340 0.259997 0.195408 0.221696 0.225770 0.370928 0.240039 -0.575938 -0.398757 0.249009 0.200521 0.205984 -0.530553 0.169751 0.209708 0.160394 0.385668 0.136824 0.133364 -0.508675 0.123930 0.165494 0.176320 -0.498670 0.132660 0.155421 0.139161 -0.479769 0.155528 0.178984 0.154058 0.213704 -0.362086 0.151421 0.134870 0.172623 -0.558796 0.092504 0.196210 0.168137 -0.638606 0.184484 0.153954 0.157691 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 12 14 15 19 25 26 30 34 38 39 43 47 C C C C C C C C N B C C C C C C C C C C -0.574939 -0.104024 -0.170305 -0.106932 0.446689 -0.393370 -0.034569 0.259997 0.756596 -0.439114 0.256756 0.009301 0.133364 -0.042932 -0.071428 0.008800 0.213704 0.096827 -0.101946 -0.142476 -0.00000 293.711 -53.410 326.205 -3.197 -2.691 220.973 283.594 -19.899 287.407 -12.021 -9.832 220.326 -1438.5012 -4.7943 -0.0003 -0.0002 0.0005 8.8911 10.2893 30.2356 37.6064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1438.5007 29.9021 37.5910 45.2811 67.0390 100.1243 110.5582 139.4737 162.6851 178.8635 206.5959 223.0613 229.6785 235.8576 240.8387 250.0740 262.3045 275.0592 280.8579 304.0419 310.8706 321.2092 323.8199 342.6380 354.1224 359.5534 395.0416 396.3820 405.6599 418.3178 423.7576 458.0915 474.6645 504.3437 517.9598 563.7330 601.5460 628.5486 673.1325 723.7460 750.1651 765.3035 781.7880 794.9478 835.5213 846.9548 848.3360 882.2121 888.5592 907.5226 912.3528 945.4948 949.7608 950.1545 952.4391 955.3657 959.5170 960.2649 973.0076 988.1815 1022.8687 1036.4984 1038.9031 1042.3500 1048.4144 1065.2455 1073.1611 1082.2599 1128.4002 1153.4053 1162.2956 1168.0994 1205.0540 1211.3292 1221.6310 1227.5437 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