Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 17-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 58 58 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 524.4013999999997 -1 1 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;10;11;12;13;14;15;3;4;5;6;7;8;9;1;2;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58/rA:58nS0S0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0795,1.7596,.9147;-5.8244,3.7875,-.3641;.2019,-1.0824,-2.6603;2.4749,-2.8099,-.7152;3.8752,-1.7186,-2.158;-2.7745,.1004,-2.4087;-2.835,-1.5546,.213;-2.0964,-4.8365,1.4282;-1.0957,-3.493,-.0923;1.5205,.1589,-1.1535;-1.3838,1.0695,-.7848;5.6377,.3798,.9514;-3.8033,-.5793,.4889;-5.6123,1.5079,.8362;-7.3899,2.8764,1.583;1.1586,1.5354,-.8767;-.1754,1.2254,-1.5931;.4929,-.1266,-1.9802;2.6051,-.4678,-.631;3.2771,.0579,.419;2.8343,1.3179,1.1587;4.5059,-.5546,1.0497;3.0291,-1.8041,-1.2302;-2.5528,.5223,-1.2851;-3.6613,.4682,-.266;6.432,.3209,-.1263;5.8376,1.259,1.9426;-4.6038,1.5802,-.105;7.507,1.1901,-.2459;6.8976,2.152,1.8769;7.7386,2.1135,.769;-3.0619,-2.6576,1.0766;-4.5581,2.7388,-.8515;-2.9187,-2.169,2.515;-4.4557,-3.2063,.7862;-1.9848,-3.6773,.7304;-6.3179,2.616,.7887;-1.4129,1.3587,.1825;-7.5817,3.8231,1.8781;-7.9946,2.1232,1.8781;1.7403,2.3445,-1.3184;-.6475,1.9378,-2.2696;3.4603,2.0842,.7016;2.9886,1.0383,2.2009;4.7758,-1.4238,.4499;4.2978,-.6698,2.1134;6.2075,-.4212,-.8924;5.1496,1.248,2.788;8.1568,1.1483,-1.12;7.0663,2.8696,2.6798;8.5775,2.8056,.6963;-3.7656,2.8052,-1.5969;-2.852,-3.0262,3.185;-2.0153,-1.5659,2.6056;-3.7865,-1.5659,2.782;-4.9696,-3.4086,1.7259;-5.0226,-2.473,.2126;-4.3706,-4.1293,.2126; g16 Output=mol.log NProcShared=64 Mem=1Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,38=5,53=1/2 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 remark line goes here Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 4 5 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 19 19 20 20 21 21 22 22 24 25 26 26 27 27 28 29 29 30 30 31 32 32 32 33 34 34 34 35 35 35 16 21 33 37 18 23 23 24 13 32 36 36 16 18 19 17 24 38 22 26 27 25 28 37 37 39 40 17 41 18 42 20 23 21 22 43 44 45 46 25 28 29 47 30 48 33 31 49 31 50 51 34 35 36 52 53 54 55 56 57 58 1.8071 1.8259 1.7149 1.7161 1.2086 1.2586 1.2586 1.2205 1.4018 1.4191 1.3576 1.2253 1.4499 1.3494 1.3572 1.4622 1.3843 1.01 1.471 1.3401 1.3399 1.299 1.3814 1.3145 1.3594 1.01 1.01 1.5456 1.09 1.557 1.09 1.3529 1.5246 1.5267 1.5109 1.09 1.09 1.09 1.09 1.5067 1.4666 1.3876 1.09 1.3876 1.09 1.379 1.3915 1.09 1.3915 1.09 1.09 1.5259 1.5258 1.5231 1.09 1.09 1.09 1.09 1.09 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 16 33 13 16 16 18 17 17 24 22 22 26 7 28 37 37 39 1 1 1 10 10 17 11 11 11 16 16 18 3 3 10 10 10 20 19 19 21 1 1 1 20 20 43 12 12 12 20 20 45 4 4 5 6 6 11 13 13 24 12 12 29 12 12 30 14 14 25 26 26 31 27 27 31 29 29 30 7 7 7 34 34 35 2 2 28 32 32 32 53 53 54 32 32 32 56 56 57 8 8 9 2 2 14 1 2 7 10 10 10 11 11 11 12 12 12 13 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 37 37 37 21 37 32 18 19 19 24 38 38 26 27 27 25 37 39 40 40 10 17 41 17 41 41 16 18 42 18 42 42 10 17 17 20 23 23 21 22 22 20 43 44 43 44 44 20 45 46 45 46 46 5 19 19 11 25 25 24 28 28 29 47 47 30 48 48 25 33 33 31 49 49 31 50 50 30 51 51 34 35 36 35 36 36 28 52 52 53 54 55 54 55 55 56 57 58 57 58 58 9 32 32 14 15 15 93.4623 89.187 108.0928 97.339 124.355 138.3052 122.702 121.5148 115.7832 118.8083 118.8265 122.3651 111.7882 108.8529 120.0002 120.0002 119.9996 108.539 116.5248 109.4473 86.361 119.6157 114.9387 118.5847 113.5518 93.1429 85.3506 122.0357 126.8061 134.0593 136.322 89.4746 121.0827 118.4011 120.4937 123.5485 124.7779 111.6045 114.4338 109.0183 109.0183 102.1498 102.1498 119.9996 109.8983 106.2176 106.2174 107.1524 107.1523 120.0 130.6903 114.6558 114.654 128.5174 118.4644 113.018 120.1624 118.5159 121.321 120.0648 118.2369 121.6983 120.0807 118.2239 121.6954 120.2855 115.9129 123.8016 118.8 120.4634 120.7366 118.7902 120.4692 120.7406 119.8992 120.0518 120.0489 108.0459 108.0436 105.6028 112.3523 111.2408 111.2218 109.6002 133.9484 116.4513 109.471 109.4714 109.4714 109.4711 109.4714 109.4709 109.4714 109.4711 109.4711 109.4712 109.4711 109.4715 122.2215 113.3712 124.4073 116.447 119.2442 124.3089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 21 21 21 16 16 16 37 37 33 33 32 13 13 13 18 18 18 19 19 19 16 16 19 19 16 16 18 18 24 24 24 38 38 38 17 17 38 38 26 26 26 27 27 27 22 22 27 27 22 22 26 26 7 7 37 37 28 28 39 39 40 40 1 1 1 10 10 10 41 41 41 11 11 16 16 42 42 10 10 23 23 10 10 20 20 19 19 19 22 22 22 19 19 19 21 21 21 6 6 11 11 13 13 24 24 12 12 47 47 12 12 48 48 14 14 25 25 26 26 49 49 27 27 50 50 7 7 7 35 35 35 36 36 36 7 7 7 34 34 34 36 36 36 7 7 34 34 35 35 1 1 1 1 1 1 2 2 2 2 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 16 16 16 21 21 21 33 33 37 37 13 32 32 32 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 24 24 24 24 22 22 22 22 22 22 26 26 26 26 27 27 27 27 25 25 28 28 37 37 37 37 37 37 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 33 33 33 33 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 10 17 41 20 43 44 28 52 14 15 25 34 35 36 1 17 41 1 17 41 3 17 3 17 20 23 20 23 16 18 42 16 18 42 6 25 6 25 20 45 46 20 45 46 29 47 29 47 30 48 30 48 24 28 25 33 2 15 2 14 2 14 11 18 42 11 18 42 11 18 42 3 10 3 10 3 10 21 22 21 22 4 5 4 5 1 43 44 1 43 44 12 45 46 12 45 46 13 28 13 28 14 33 14 33 31 49 31 49 31 50 31 50 2 52 2 52 30 51 30 51 29 51 29 51 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 8 9 8 9 8 9 60.6946 156.0056 -71.4629 -46.9501 66.6982 -160.5983 0.0034 -179.9964 -0.0016 -179.9804 -179.9967 -60.888 60.9013 179.995 126.5211 9.7357 -106.9976 -53.2074 -169.9928 73.2739 174.3378 -9.6442 -5.9992 170.0189 14.5317 -167.1841 -165.0635 13.2207 -166.0599 -68.1969 64.5271 13.94 111.8029 -115.473 0.0062 -179.8839 -179.9936 0.1163 -90.0112 25.5781 154.3997 90.0014 -154.4093 -25.5876 179.9912 -0.0087 -0.0219 179.9782 179.975 -0.025 -0.0118 179.9881 0.0229 179.6993 -179.9959 0.0036 -0.0008 179.9769 -33.0631 146.9598 146.9369 -33.0402 -2.9653 -117.3104 111.5287 105.9597 -8.3855 -139.5463 -132.9411 112.7138 -18.4471 65.6305 -110.2257 -175.1465 8.9973 -48.0011 136.1427 4.4073 -178.872 -173.8412 2.8796 -88.2962 91.6954 89.9985 -90.0099 19.4075 -98.2341 137.0492 -157.6958 84.6625 -40.0541 119.729 4.7326 -125.2749 -63.2102 -178.2066 51.7859 89.7682 -89.899 -90.3296 90.0032 0.3267 -179.6728 179.9991 -0.0003 0.0429 -179.957 -179.9572 0.0428 0.0233 -179.9766 -179.9766 0.0235 -0.0048 179.9951 179.9947 -0.0054 -0.031 179.9689 179.969 -0.0311 -0.0015 179.9986 179.9984 -0.0015 -166.6594 -46.6595 73.3404 74.2495 -165.7506 -45.7507 -51.183 68.8169 -171.1832 -135.651 -15.651 104.3492 -16.5585 103.4415 -136.5583 108.8843 -131.1157 -11.1155 -176.9589 3.0417 66.065 -113.9344 -59.9952 120.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 58 1.00e+00 60 F Berny optimization. local minimum Step number 60 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00233 0.00258 0.00341 0.00456 0.00539 0.00773 0.00824 0.00848 0.01026 0.01063 0.01160 0.01285 0.01387 0.01530 0.01655 0.01784 0.01818 0.01911 0.02038 0.02152 0.02183 0.02200 0.02215 0.02231 0.02240 0.02282 0.02325 0.02359 0.02408 0.02556 0.02659 0.02957 0.03391 0.03585 0.03686 0.03792 0.04202 0.04888 0.05224 0.05372 0.05605 0.05646 0.05702 0.05724 0.05778 0.06032 0.06326 0.06616 0.06888 0.07083 0.07452 0.07726 0.08078 0.08810 0.09571 0.09810 0.10290 0.11683 0.12176 0.12804 0.13801 0.14490 0.14846 0.15159 0.15516 0.15822 0.15957 0.15978 0.15991 0.15996 0.16001 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1.93538 2.05293 1.99204 1.98667 1.93713 2.09410 1.90379 1.54546 1.95670 1.99971 2.08779 2.02682 1.90329 1.48647 1.95279 1.97945 2.33317 2.35430 1.59550 2.07451 2.04881 2.15926 2.18722 2.08618 2.00978 2.00531 1.88557 1.82972 1.95351 1.91665 1.86413 1.95079 1.84461 1.84667 1.95435 1.95779 1.90307 2.25168 2.01478 2.01637 2.18288 2.11855 1.98024 2.16259 2.06623 2.05417 2.09254 2.00779 2.18261 2.10339 2.03614 2.14366 2.09120 2.02217 2.16966 2.08808 2.07711 2.11799 2.07958 2.08004 2.12357 2.08197 2.10149 2.09972 1.93950 1.79685 1.92641 1.94487 1.95739 1.89196 1.92488 2.11731 2.24070 1.90265 1.94113 1.92719 1.89208 1.90602 1.89418 1.90889 1.93143 1.92841 1.89794 1.89813 1.89845 2.20522 2.02317 2.05364 2.00234 2.10769 2.17129 1.02470 2.78668 -1.13961 -0.85394 1.34060 -2.95938 0.00516 3.12272 -0.00486 -3.08370 2.58127 0.96257 3.04641 -1.22043 2.10661 -0.01774 -2.04273 -0.82697 -2.95132 1.30687 3.13911 0.01782 -0.25897 2.90293 0.14964 -3.02818 -2.67718 0.42818 2.12560 -2.41497 -0.15277 -1.31551 0.42710 2.68930 -0.10985 3.09048 -2.95658 0.24374 -1.17910 0.95117 2.96827 1.95569 -2.19723 -0.18013 3.13533 -0.02900 0.00061 3.11947 -3.12921 0.01350 0.00533 -3.13515 -0.12232 3.04054 3.12457 0.00120 0.00304 3.07927 -0.49752 2.71316 -2.89270 0.31798 0.08382 -1.96534 2.34010 2.06510 0.01593 -1.96181 -2.23312 2.00090 0.02315 1.03841 -2.12391 -3.13760 -0.01673 -1.18665 1.93422 0.08147 -3.06594 -3.02145 0.11433 -1.15027 2.01757 1.95318 -1.16217 0.40375 -1.75513 2.46074 -2.73226 1.39206 -0.67527 1.82217 -0.24378 -2.39013 -1.32466 2.89257 0.74622 2.21075 -0.95198 -0.98715 2.13331 0.07582 -3.08562 -3.04584 0.07590 -0.00635 3.13315 -3.12278 0.01672 -0.00536 3.13769 3.13505 -0.00508 -0.00484 -3.12024 -3.12729 0.04049 0.00615 -3.13814 -3.13330 0.00560 -0.00037 -3.13927 3.13972 0.00082 3.11142 -1.08648 1.01750 1.11838 -3.07952 -0.97554 -1.00625 1.07903 -3.10017 3.08194 -1.11073 0.99305 -1.12114 0.96938 3.07315 1.04099 3.13151 -1.04790 2.88425 -0.30563 0.71146 -2.47842 -1.44316 1.65015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000041 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.287440e-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 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 4 5 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 19 19 20 20 21 21 22 22 24 25 26 26 27 27 28 29 29 30 30 31 32 32 32 33 34 34 34 35 35 35 16 21 33 37 18 23 23 24 13 32 36 36 16 18 19 17 24 38 22 26 27 25 28 37 37 39 40 17 41 18 42 20 23 21 22 43 44 45 46 25 28 29 47 30 48 33 31 49 31 50 51 34 35 36 52 53 54 55 56 57 58 1.8232 1.8484 1.7417 1.7794 1.2089 1.246 1.2625 1.2345 1.3975 1.4558 1.2501 1.2717 1.4659 1.3956 1.3948 1.4322 1.3547 1.0536 1.5127 1.3553 1.3512 1.2906 1.3897 1.3022 1.3675 1.0104 1.0122 1.5609 1.0932 1.5539 1.0927 1.359 1.5461 1.5183 1.5051 1.0964 1.0947 1.0885 1.0915 1.5243 1.4697 1.3849 1.0925 1.3847 1.0823 1.3694 1.3956 1.0831 1.395 1.0828 1.0844 1.5288 1.5329 1.5669 1.0782 1.0906 1.0917 1.0953 1.0927 1.0951 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 16 33 13 16 16 18 17 17 24 22 22 26 7 28 37 37 39 1 1 1 10 10 17 11 11 11 16 16 18 3 3 10 10 10 20 19 19 21 1 1 1 20 20 43 12 12 12 20 20 45 4 4 5 6 6 11 13 13 24 12 12 29 12 12 30 14 14 25 26 26 31 27 27 31 29 29 30 7 7 7 34 34 35 2 2 28 32 32 32 53 53 54 32 32 32 56 56 57 8 8 9 2 2 14 1 2 7 10 10 10 11 11 11 12 12 12 13 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 37 37 37 21 37 32 18 19 19 24 38 38 26 27 27 25 37 39 40 40 10 17 41 17 41 41 16 18 42 18 42 42 10 17 17 20 23 23 21 22 22 20 43 44 43 44 44 20 45 46 45 46 46 5 19 19 11 25 25 24 28 28 29 47 47 30 48 48 25 33 33 31 49 49 31 50 50 30 51 51 34 35 36 35 36 36 28 52 52 53 54 55 54 55 55 56 57 58 57 58 58 9 32 32 14 15 15 91.9827 88.2347 112.2927 94.8506 125.2693 138.3452 120.3468 119.5273 117.935 117.9213 120.5654 121.5122 111.5401 110.8891 117.6244 114.1353 113.8276 110.9891 119.9834 109.0794 88.5485 112.1106 114.5747 119.6213 116.128 109.0506 85.1687 111.8864 113.4138 133.6811 134.8914 91.4155 118.8603 117.3882 123.7163 125.3182 119.5291 115.1519 114.8959 108.0349 104.8352 111.928 109.8158 106.8068 111.772 105.6884 105.8061 111.976 112.1732 109.0378 129.0118 115.4381 115.5293 125.0699 121.3838 113.4593 123.9075 118.3864 117.6954 119.8936 115.038 125.0541 120.5152 116.6624 122.8224 119.8169 115.8618 124.3123 119.6381 119.0097 121.3521 119.1511 119.1774 121.6714 119.2881 120.4066 120.305 111.1251 102.9521 110.3753 111.4329 112.1502 108.4015 110.2875 121.313 128.3826 109.0137 111.2185 110.42 108.4082 109.2068 108.5284 109.3714 110.6627 110.49 108.7442 108.7551 108.7732 126.3497 115.9191 117.6651 114.7259 120.7617 124.4057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 21 21 21 16 16 16 37 37 33 33 32 13 13 13 18 18 18 19 19 19 16 16 19 19 16 16 18 18 24 24 24 38 38 38 17 17 38 38 26 26 26 27 27 27 22 22 27 27 22 22 26 26 7 7 37 37 28 28 39 39 40 40 1 1 1 10 10 10 41 41 41 11 11 16 16 42 42 10 10 23 23 10 10 20 20 19 19 19 22 22 22 19 19 19 21 21 21 6 6 11 11 13 13 24 24 12 12 47 47 12 12 48 48 14 14 25 25 26 26 49 49 27 27 50 50 7 7 7 35 35 35 36 36 36 7 7 7 34 34 34 36 36 36 7 7 34 34 35 1 1 1 1 1 1 2 2 2 2 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 16 16 16 21 21 21 33 33 37 37 13 32 32 32 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 24 24 24 24 22 22 22 22 22 22 26 26 26 26 27 27 27 27 25 25 28 28 37 37 37 37 37 37 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 33 33 33 33 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 10 17 41 20 43 44 28 52 14 15 25 34 35 36 1 17 41 1 17 41 3 17 3 17 20 23 20 23 16 18 42 16 18 42 6 25 6 25 20 45 46 20 45 46 29 47 29 47 30 48 30 48 24 28 25 33 2 15 2 14 2 14 11 18 42 11 18 42 11 18 42 3 10 3 10 3 10 21 22 21 22 4 5 4 5 1 43 44 1 43 44 12 45 46 12 45 46 13 28 13 28 14 33 14 33 31 49 31 49 31 50 31 50 2 52 2 52 30 51 30 51 29 51 29 51 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 8 9 8 9 8 58.7109 159.6652 -65.2946 -48.9269 76.8111 -169.56 0.2953 178.9189 -0.2781 -176.6827 147.8959 55.151 174.5459 -69.9261 120.7002 -1.0162 -117.0397 -47.3823 -169.0987 74.8777 179.8575 1.0208 -14.8371 166.3261 8.5739 -173.5017 -153.3919 24.5326 121.7879 -138.3677 -8.7531 -75.3735 24.471 154.0856 -6.2936 177.0714 -169.3997 13.9653 -67.5574 54.4978 170.0693 112.0526 -125.8923 -10.3207 179.6409 -1.6619 0.0348 178.732 -179.2903 0.7733 0.3054 -179.6309 -7.0086 174.2097 179.0247 0.0687 0.174 176.4292 -28.5063 155.4525 -165.7395 18.2193 4.8027 -112.6059 134.0778 118.3212 0.9126 -112.4037 -127.9486 114.6429 1.3266 59.4967 -121.6908 -179.7711 -0.9586 -67.9898 110.8227 4.6679 -175.6652 -173.1165 6.5504 -65.9048 115.5988 111.9098 -66.5866 23.1326 -100.5617 140.9896 -156.5472 79.7585 -38.6902 104.4028 -13.9673 -136.9442 -75.8974 165.7324 42.7556 126.6664 -54.5442 -56.5596 122.2299 4.3443 -176.7931 -174.5137 4.3489 -0.3638 179.5163 -178.9218 0.9583 -0.3074 179.7765 179.6249 -0.2911 -0.2769 -178.7767 -179.1802 2.32 0.3526 -179.8019 -179.5247 0.3208 -0.0215 -179.8672 179.8924 0.0467 178.2716 -62.2506 58.299 64.0788 -176.4434 -55.8938 -57.6534 61.8243 -177.6261 176.5822 -63.6398 56.8978 -64.2367 55.5412 176.0789 59.6444 179.4224 -60.04 165.2561 -17.5108 40.7644 -142.0025 -82.6861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 524.4013999999997 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2.64418 2.64855 2.65652 2.65829 2.67508 2.67740 2.69119 2.69692 2.69956 2.71126 2.72205 2.72779 2.73778 2.74124 2.75358 2.76804 2.77156 2.77562 2.78886 2.79615 2.80617 2.83512 2.83568 2.84409 2.85158 2.85569 2.86318 2.88029 2.89041 2.89414 2.90003 2.91913 2.93340 2.94201 2.95239 2.96111 2.97653 2.98120 2.99961 3.01109 3.01777 3.02827 3.04046 3.04904 3.06208 3.07760 3.07883 3.09892 3.14016 3.14600 3.18616 3.20959 3.21177 3.21416 3.21782 3.23547 3.25419 3.25887 3.27982 3.29113 3.31289 3.31625 3.33034 3.34179 3.39841 3.44279 3.44335 3.45016 3.45378 3.45550 3.47578 3.49395 3.50174 3.50889 3.51095 3.59340 3.88176 3.89333 3.92713 3.94899 3.99623 4.02703 4.04642 4.05640 4.07813 4.09701 4.12054 4.13223 4.14451 4.14609 4.18622 4.20924 4.23928 4.25654 4.29469 4.30492 4.32651 4.34179 4.37728 4.41774 4.42321 4.46619 4.50548 4.52656 4.53361 4.55945 4.57361 4.60951 4.65907 4.67305 4.73805 4.78298 4.79083 4.97340 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 51 52 53 54 55 56 57 58 S S O O O O O O O N N N N N N C C C C C C C C C C C C 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 H H 0.085675 0.216164 -0.492942 -0.600923 -0.609105 -0.571568 -0.442169 -0.635609 -0.648887 -0.511741 -0.524789 -0.408158 -0.225946 -0.519843 -0.627883 -0.061574 -0.062742 0.586331 0.262646 0.027733 -0.401874 -0.149674 0.479996 0.546680 0.197675 0.181435 0.179241 0.294809 -0.132361 -0.123536 -0.016439 0.220687 -0.349890 -0.308778 -0.341821 0.547434 0.287414 0.357940 0.306344 0.301886 0.169485 0.162080 0.168380 0.160075 0.177160 0.158510 0.202450 0.193997 0.162346 0.165271 0.164414 0.158750 0.108755 0.108721 0.091162 0.113629 0.103907 0.119072 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 24.7712 26.7680 -0.5420 36.4751 -125.0347 -258.1847 -236.6022 44.3618 12.3680 32.8249 81.5725 -51.5775 -29.9950 44.3618 12.3680 32.8249 1102.3115 60.2173 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Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 524.4013999999997 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remark line goes here Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 4 5 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 19 19 20 20 21 21 22 22 24 25 26 26 27 27 28 29 29 30 30 31 32 32 32 33 34 34 34 35 35 35 16 21 33 37 18 23 23 24 13 32 36 36 16 18 19 17 24 38 22 26 27 25 28 37 37 39 40 17 41 18 42 20 23 21 22 43 44 45 46 25 28 29 47 30 48 33 31 49 31 50 51 34 35 36 52 53 54 55 56 57 58 1.8232 1.8484 1.7417 1.7794 1.2089 1.246 1.2625 1.2345 1.3975 1.4558 1.2501 1.2717 1.4659 1.3956 1.3948 1.4322 1.3547 1.0536 1.5127 1.3553 1.3512 1.2906 1.3897 1.3022 1.3675 1.0104 1.0122 1.5609 1.0932 1.5539 1.0927 1.359 1.5461 1.5183 1.5051 1.0964 1.0947 1.0885 1.0915 1.5243 1.4697 1.3849 1.0925 1.3847 1.0823 1.3694 1.3956 1.0831 1.395 1.0828 1.0844 1.5288 1.5329 1.5669 1.0782 1.0906 1.0917 1.0953 1.0927 1.0951 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 16 33 13 16 16 18 17 17 24 22 22 26 7 28 37 37 39 1 1 1 10 10 17 11 11 11 16 16 18 3 3 10 10 10 20 19 19 21 1 1 1 20 20 43 12 12 12 20 20 45 4 4 5 6 6 11 13 13 24 12 12 29 12 12 30 14 14 25 26 26 31 27 27 31 29 29 30 7 7 7 34 34 35 2 2 28 32 32 32 53 53 54 32 32 32 56 56 57 8 8 9 2 2 14 1 2 7 10 10 10 11 11 11 12 12 12 13 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 37 37 37 21 37 32 18 19 19 24 38 38 26 27 27 25 37 39 40 40 10 17 41 17 41 41 16 18 42 18 42 42 10 17 17 20 23 23 21 22 22 20 43 44 43 44 44 20 45 46 45 46 46 5 19 19 11 25 25 24 28 28 29 47 47 30 48 48 25 33 33 31 49 49 31 50 50 30 51 51 34 35 36 35 36 36 28 52 52 53 54 55 54 55 55 56 57 58 57 58 58 9 32 32 14 15 15 91.9827 88.2347 112.2927 94.8506 125.2693 138.3452 120.3468 119.5273 117.935 117.9213 120.5654 121.5122 111.5401 110.8891 117.6244 114.1353 113.8276 110.9891 119.9834 109.0794 88.5485 112.1106 114.5747 119.6213 116.128 109.0506 85.1687 111.8864 113.4138 133.6811 134.8914 91.4155 118.8603 117.3882 123.7163 125.3182 119.5291 115.1519 114.8959 108.0349 104.8352 111.928 109.8158 106.8068 111.772 105.6884 105.8061 111.976 112.1732 109.0378 129.0118 115.4381 115.5293 125.0699 121.3838 113.4593 123.9075 118.3864 117.6954 119.8936 115.038 125.0541 120.5152 116.6624 122.8224 119.8169 115.8618 124.3123 119.6381 119.0097 121.3521 119.1511 119.1774 121.6714 119.2881 120.4066 120.305 111.1251 102.9521 110.3753 111.4329 112.1502 108.4015 110.2875 121.313 128.3826 109.0137 111.2185 110.42 108.4082 109.2068 108.5284 109.3714 110.6627 110.49 108.7442 108.7551 108.7732 126.3497 115.9191 117.6651 114.7259 120.7617 124.4057 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 21 21 21 16 16 16 37 37 33 33 32 13 13 13 18 18 18 19 19 19 16 16 19 19 16 16 18 18 24 24 24 38 38 38 17 17 38 38 26 26 26 27 27 27 22 22 27 27 22 22 26 26 7 7 37 37 28 28 39 39 40 40 1 1 1 10 10 10 41 41 41 11 11 16 16 42 42 10 10 23 23 10 10 20 20 19 19 19 22 22 22 19 19 19 21 21 21 6 6 11 11 13 13 24 24 12 12 47 47 12 12 48 48 14 14 25 25 26 26 49 49 27 27 50 50 7 7 7 35 35 35 36 36 36 7 7 7 34 34 34 36 36 36 7 7 34 34 35 35 1 1 1 1 1 1 2 2 2 2 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 16 16 16 21 21 21 33 33 37 37 13 32 32 32 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 24 24 24 24 22 22 22 22 22 22 26 26 26 26 27 27 27 27 25 25 28 28 37 37 37 37 37 37 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 33 33 33 33 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 10 17 41 20 43 44 28 52 14 15 25 34 35 36 1 17 41 1 17 41 3 17 3 17 20 23 20 23 16 18 42 16 18 42 6 25 6 25 20 45 46 20 45 46 29 47 29 47 30 48 30 48 24 28 25 33 2 15 2 14 2 14 11 18 42 11 18 42 11 18 42 3 10 3 10 3 10 21 22 21 22 4 5 4 5 1 43 44 1 43 44 12 45 46 12 45 46 13 28 13 28 14 33 14 33 31 49 31 49 31 50 31 50 2 52 2 52 30 51 30 51 29 51 29 51 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 8 9 8 9 8 9 58.7109 159.6652 -65.2946 -48.9269 76.8111 -169.56 0.2953 178.9189 -0.2781 -176.6827 147.8959 55.151 174.5459 -69.9261 120.7002 -1.0162 -117.0397 -47.3823 -169.0987 74.8777 179.8575 1.0208 -14.8371 166.3261 8.5739 -173.5017 -153.3919 24.5326 121.7879 -138.3677 -8.7531 -75.3735 24.471 154.0856 -6.2936 177.0714 -169.3997 13.9653 -67.5574 54.4978 170.0693 112.0526 -125.8923 -10.3207 179.6409 -1.6619 0.0348 178.732 -179.2903 0.7733 0.3054 -179.6309 -7.0086 174.2097 179.0247 0.0687 0.174 176.4292 -28.5063 155.4525 -165.7395 18.2193 4.8027 -112.6059 134.0778 118.3212 0.9126 -112.4037 -127.9486 114.6429 1.3266 59.4967 -121.6908 -179.7711 -0.9586 -67.9898 110.8227 4.6679 -175.6652 -173.1165 6.5504 -65.9048 115.5988 111.9098 -66.5866 23.1326 -100.5617 140.9896 -156.5472 79.7585 -38.6902 104.4028 -13.9673 -136.9442 -75.8974 165.7324 42.7556 126.6664 -54.5442 -56.5596 122.2299 4.3443 -176.7931 -174.5137 4.3489 -0.3638 179.5163 -178.9218 0.9583 -0.3074 179.7765 179.6249 -0.2911 -0.2769 -178.7767 -179.1802 2.32 0.3526 -179.8019 -179.5247 0.3208 -0.0215 -179.8672 179.8924 0.0467 178.2716 -62.2506 58.299 64.0788 -176.4434 -55.8938 -57.6534 61.8243 -177.6261 176.5822 -63.6398 56.8978 -64.2367 55.5412 176.0789 59.6444 179.4224 -60.04 165.2561 -17.5108 40.7644 -142.0025 -82.6861 94.547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00111 0.00200 0.00228 0.00319 0.00403 0.00462 0.00478 0.00541 0.00548 0.00669 0.00691 0.00885 0.00964 0.01261 0.01269 0.01346 0.01456 0.01519 0.01626 0.01687 0.01804 0.01884 0.02190 0.02300 0.02408 0.02521 0.02599 0.02650 0.02683 0.02834 0.03025 0.03112 0.03242 0.03299 0.03394 0.03754 0.03943 0.04411 0.04435 0.04449 0.04481 0.04555 0.04614 0.04720 0.04951 0.05227 0.05411 0.05563 0.05681 0.06069 0.06448 0.06711 0.07077 0.07302 0.07884 0.07979 0.08271 0.09300 0.09319 0.09946 0.10823 0.11028 0.11701 0.11759 0.11949 0.12108 0.12157 0.12301 0.12409 0.12619 0.13095 0.13187 0.13489 0.13881 0.14397 0.14506 0.14694 0.15112 0.15502 0.15970 0.16455 0.16706 0.16808 0.17662 0.17803 0.17860 0.18326 0.18458 0.18629 0.18943 0.19113 0.19148 0.19441 0.19892 0.20357 0.20383 0.20538 0.20622 0.21682 0.21983 0.22143 0.22562 0.22650 0.23326 0.24182 0.24891 0.25495 0.25939 0.26197 0.26494 0.27048 0.27723 0.27858 0.28259 0.28360 0.29754 0.30674 0.30909 0.31345 0.32302 0.33029 0.33398 0.33660 0.33675 0.33974 0.34052 0.34075 0.34202 0.34236 0.34276 0.34572 0.34657 0.34782 0.35420 0.35762 0.35993 0.36677 0.36952 0.37083 0.37142 0.37327 0.38529 0.39074 0.40225 0.42302 0.43420 0.43761 0.45048 0.45303 0.46145 0.47031 0.47469 0.48657 0.49231 0.50177 0.50219 0.53759 0.55359 0.56952 0.58620 0.58959 0.67017 0.67861 0.76228 0.77579 0.78457 0.85838 1.68574 Angle between quadratic step and forces= 79.76 degrees. 1 2 0.00001343 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 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 3.44542 3.49303 3.29143 3.36265 2.28447 2.35461 2.38578 2.33291 2.64082 2.75102 2.36240 2.40323 2.77006 2.63734 2.63570 2.70643 2.55994 1.99111 2.85862 2.56118 2.55337 2.43897 2.62611 2.46077 2.58429 1.90940 1.91271 2.94976 2.06580 2.93636 2.06483 2.56819 2.92163 2.86918 2.84416 2.07182 2.06871 2.05687 2.06265 2.88044 2.77735 2.61706 2.06456 2.61664 2.04527 2.58773 2.63733 2.04679 2.63610 2.04612 2.04913 2.88894 2.89669 2.96101 2.03758 2.06098 2.06300 2.06979 2.06494 2.06944 2.06695 1.60540 1.53999 1.95988 1.65546 2.18636 2.41458 2.10045 2.08615 2.05835 2.05811 2.10426 2.12079 1.94674 1.93538 2.05293 1.99204 1.98667 1.93712 2.09410 1.90379 1.54546 1.95670 1.99971 2.08779 2.02682 1.90329 1.48647 1.95279 1.97944 2.33317 2.35430 1.59550 2.07450 2.04881 2.15926 2.18722 2.08618 2.00978 2.00531 1.88557 1.82972 1.95351 1.91665 1.86413 1.95079 1.84461 1.84667 1.95435 1.95779 1.90307 2.25168 2.01478 2.01637 2.18288 2.11855 1.98024 2.16259 2.06623 2.05417 2.09254 2.00779 2.18261 2.10339 2.03614 2.14366 2.09120 2.02217 2.16966 2.08808 2.07711 2.11799 2.07958 2.08004 2.12357 2.08197 2.10149 2.09972 1.93950 1.79685 1.92641 1.94487 1.95739 1.89196 1.92488 2.11731 2.24070 1.90265 1.94113 1.92719 1.89208 1.90602 1.89418 1.90889 1.93143 1.92841 1.89794 1.89813 1.89845 2.20522 2.02317 2.05364 2.00234 2.10769 2.17129 1.02470 2.78668 -1.13961 -0.85394 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-0.98715 2.13331 0.07582 -3.08563 -3.04584 0.07590 -0.00635 3.13315 -3.12278 0.01672 -0.00537 3.13769 3.13505 -0.00508 -0.00483 -3.12024 -3.12728 0.04049 0.00615 -3.13814 -3.13330 0.00560 -0.00037 -3.13927 3.13972 0.00082 3.11142 -1.08649 1.01750 1.11838 -3.07953 -0.97554 -1.00625 1.07903 -3.10017 3.08194 -1.11073 0.99305 -1.12115 0.96937 3.07315 1.04099 3.13151 -1.04790 2.88422 -0.30566 0.71144 -2.47845 -1.44318 1.65012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000101 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.967350e-11 6-31G(d,p) (6D, 7F) 58 58 58 1.00e+00 60 F 0.1555929 0.0476549 0.0403347 1 -2502.56884770 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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. CalDSu exits because no D1Ps are significant. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 7.47D-14 1.00D-09 XBig12= 4.52D+02 9.89D+00. AX will form 2 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 7.47D-14 1.00D-09 XBig12= 9.33D+01 1.36D+00. 176 vectors produced by pass 2 Test12= 7.47D-14 1.00D-09 XBig12= 1.13D+00 1.00D-01. 174 vectors produced by pass 3 Test12= 7.47D-14 1.00D-09 XBig12= 6.59D-03 6.82D-03. 174 vectors produced by pass 4 Test12= 7.47D-14 1.00D-09 XBig12= 1.46D-05 3.57D-04. 153 vectors produced by pass 5 Test12= 7.47D-14 1.00D-09 XBig12= 1.85D-08 1.02D-05. 51 vectors produced by pass 6 Test12= 7.47D-14 1.00D-09 XBig12= 2.10D-11 3.70D-07. 3 vectors produced by pass 7 Test12= 7.47D-14 1.00D-09 XBig12= 2.11D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 8.41D-15 Solved reduced A of dimension 1085 with 177 vectors. Isotropic polarizability for W= 0.000000 441.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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0.51697 0.51919 0.52799 0.53093 0.53800 0.54368 0.54541 0.55075 0.55288 0.55448 0.55722 0.56050 0.57176 0.57325 0.57373 0.57812 0.57974 0.58980 0.59338 0.59576 0.59781 0.60412 0.61144 0.61434 0.61584 0.61884 0.62468 0.63163 0.63857 0.64461 0.64966 0.65938 0.66281 0.66742 0.67313 0.67754 0.68342 0.68847 0.69282 0.69708 0.70416 0.71458 0.71782 0.72103 0.72443 0.73499 0.73708 0.74015 0.75326 0.76119 0.76415 0.76762 0.77220 0.77973 0.78463 0.79194 0.79585 0.79918 0.80565 0.80841 0.81194 0.81386 0.81739 0.82142 0.83112 0.83370 0.83588 0.84432 0.84479 0.85461 0.86236 0.86383 0.86678 0.86998 0.87086 0.87767 0.88221 0.88299 0.89070 0.89160 0.89407 0.90325 0.90696 0.90767 0.91019 0.91742 0.91911 0.92607 0.93076 0.93680 0.94526 0.94927 0.95445 0.96309 0.96401 0.96955 0.97386 0.97952 0.98833 0.99137 0.99339 1.00003 1.00295 1.01059 1.01638 1.01872 1.02395 1.02842 1.04304 1.04845 1.05238 1.06825 1.07175 1.07636 1.08952 1.09213 1.09602 1.09933 1.11505 1.12222 1.12341 1.12500 1.14213 1.14632 1.14943 1.15637 1.16559 1.17760 1.18152 1.18590 1.20062 1.21700 1.22847 1.23366 1.24696 1.25685 1.26589 1.27079 1.29489 1.30633 1.30762 1.31592 1.32141 1.32663 1.33395 1.33658 1.34675 1.35305 1.35933 1.36161 1.37574 1.37959 1.38526 1.38627 1.40054 1.40143 1.41152 1.41538 1.42919 1.46030 1.46499 1.46901 1.47323 1.48094 1.49416 1.50529 1.51102 1.51245 1.52094 1.53341 1.54388 1.54485 1.57274 1.58449 1.59060 1.59218 1.61057 1.62353 1.62436 1.63158 1.65262 1.65554 1.66278 1.67260 1.68175 1.68659 1.69196 1.71088 1.72132 1.72287 1.73021 1.73788 1.74182 1.74761 1.75587 1.76804 1.77841 1.78248 1.78620 1.79802 1.80247 1.81268 1.82225 1.82743 1.83045 1.83701 1.83893 1.84843 1.85361 1.85535 1.86378 1.86924 1.87783 1.88363 1.88917 1.89049 1.89451 1.89922 1.90723 1.91140 1.91907 1.92540 1.93035 1.93357 1.93710 1.93914 1.94822 1.95069 1.95945 1.96310 1.96630 1.97633 1.97903 1.98552 1.99065 1.99700 2.00211 2.00314 2.00920 2.01370 2.02656 2.03126 2.03402 2.03947 2.04803 2.05251 2.06352 2.07328 2.07433 2.08077 2.08613 2.09375 2.09543 2.09865 2.10887 2.11472 2.12219 2.12882 2.14008 2.14178 2.15551 2.15974 2.16294 2.17658 2.17881 2.18554 2.20150 2.20806 2.21231 2.21921 2.22861 2.23626 2.24363 2.25142 2.25266 2.25619 2.27006 2.27158 2.27683 2.28336 2.29808 2.30603 2.32119 2.33019 2.33780 2.34374 2.34661 2.35299 2.36108 2.37164 2.37510 2.38190 2.39989 2.40592 2.41070 2.41649 2.41964 2.42499 2.42663 2.43643 2.44145 2.45426 2.45895 2.46411 2.46834 2.48766 2.49407 2.49604 2.50659 2.52065 2.52528 2.52631 2.53404 2.54259 2.55325 2.55861 2.56700 2.57358 2.58228 2.58661 2.59412 2.60538 2.61493 2.62268 2.62862 2.64028 2.64418 2.64855 2.65652 2.65829 2.67508 2.67740 2.69119 2.69692 2.69956 2.71126 2.72205 2.72779 2.73778 2.74124 2.75358 2.76804 2.77156 2.77562 2.78886 2.79615 2.80617 2.83512 2.83568 2.84409 2.85158 2.85569 2.86318 2.88029 2.89041 2.89414 2.90003 2.91913 2.93340 2.94201 2.95239 2.96111 2.97653 2.98120 2.99961 3.01109 3.01777 3.02827 3.04046 3.04904 3.06208 3.07760 3.07883 3.09892 3.14016 3.14600 3.18616 3.20959 3.21177 3.21416 3.21782 3.23547 3.25419 3.25887 3.27982 3.29113 3.31289 3.31625 3.33034 3.34179 3.39841 3.44279 3.44335 3.45016 3.45378 3.45550 3.47578 3.49395 3.50174 3.50889 3.51095 3.59340 3.88176 3.89333 3.92713 3.94899 3.99623 4.02703 4.04642 4.05640 4.07813 4.09701 4.12054 4.13223 4.14451 4.14609 4.18622 4.20924 4.23928 4.25654 4.29469 4.30492 4.32651 4.34179 4.37728 4.41774 4.42321 4.46619 4.50548 4.52656 4.53361 4.55945 4.57361 4.60951 4.65907 4.67305 4.73805 4.78298 4.79083 4.97340 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 51 52 53 54 55 56 57 58 S S O O O O O O O N N N N N N C C C C C C C C C C C C 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 H H 0.085675 0.216164 -0.492942 -0.600925 -0.609102 -0.571569 -0.442169 -0.635608 -0.648888 -0.511743 -0.524790 -0.408157 -0.225947 -0.519843 -0.627883 -0.061574 -0.062742 0.586332 0.262646 0.027733 -0.401875 -0.149674 0.479996 0.546682 0.197676 0.181435 0.179240 0.294810 -0.132361 -0.123537 -0.016439 0.220688 -0.349889 -0.308778 -0.341821 0.547434 0.287414 0.357940 0.306344 0.301886 0.169485 0.162080 0.168381 0.160075 0.177160 0.158510 0.202449 0.193997 0.162346 0.165272 0.164414 0.158750 0.108755 0.108721 0.091162 0.113629 0.103907 0.119072 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S O O O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C 0.085675 0.216164 -0.492942 -0.600925 -0.609102 -0.571569 -0.442169 -0.635608 -0.648888 -0.511743 -0.166849 -0.408157 -0.225947 -0.519843 -0.019653 0.107911 0.099338 0.586332 0.262646 0.027733 -0.073419 0.185996 0.479996 0.546682 0.197676 0.383884 0.373237 0.294810 0.029985 0.041735 0.147975 0.220688 -0.191139 -0.000140 -0.005214 0.547434 0.287414 -1.00002 464.292 32.017 503.931 -25.236 18.971 355.927 496.449 60.815 603.362 -33.768 13.300 453.321 -6.7829 -0.0039 -0.0023 -0.0010 2.9712 8.1888 14.1359 18.8787 21.7582 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4715 18.5142 21.6112 26.2407 33.2823 37.1811 47.9518 51.9567 63.9264 66.2116 69.8549 83.9557 96.8148 107.4148 120.9441 132.5177 136.5748 145.7669 164.8199 178.5086 189.1069 201.3434 203.8309 208.6774 223.1585 231.1798 252.3190 261.9243 263.6852 266.5953 278.7059 282.0885 293.7609 299.1760 314.9844 318.7956 329.1060 362.8189 368.2730 391.2690 402.3069 414.1476 416.3136 425.3545 444.0721 454.5831 481.0074 494.0408 500.5357 504.6058 542.8364 569.1580 577.6438 594.6048 607.8347 619.3883 626.9423 643.1315 658.1764 663.1578 672.4055 703.6414 706.2497 707.5799 725.2700 737.5982 757.1993 774.8905 777.6695 778.7270 784.8816 789.4381 800.2915 814.1924 819.0540 831.7096 862.8309 887.7471 899.8586 902.0790 911.4054 921.7635 941.9202 955.9086 958.9970 963.7618 994.0398 998.6465 1008.1074 1025.0972 1027.5911 1037.8661 1040.8245 1052.5049 1067.0526 1071.4451 1081.3174 1125.1661 1141.0127 1146.8980 1152.1111 1172.3428 1183.9993 1185.1555 1190.3163 1212.3862 1217.3168 1227.5160 1229.1831 1239.9731 1252.1246 1260.3515 1279.2114 1306.5977 1314.1198 1315.1001 1335.7813 1350.3627 1365.6699 1373.5617 1382.7971 1386.7889 1391.8846 1399.2392 1408.2353 1414.8829 1423.0351 1470.8655 1482.3619 1482.9603 1494.7709 1497.1645 1518.8823 1532.2648 1541.6823 1544.4030 1588.0948 1629.4178 1637.3634 1646.1553 1649.9147 1651.0969 1684.6836 1685.2160 1721.1416 1727.9450 1839.1055 2849.0521 3045.5010 3046.6265 3055.1146 3090.8022 3097.5732 3098.6919 3104.0752 3115.4283 3122.3570 3132.8541 3142.3617 3162.3685 3176.5718 3225.7365 3241.7365 3244.7489 3256.4428 3298.8374 3575.4901 3690.1141 8.5854 8.0632 7.0456 7.1661 6.2314 7.6367 8.0849 7.2780 5.6126 5.1383 9.0605 7.6396 11.7216 8.7704 10.0946 10.9299 7.0455 7.3029 4.0880 5.6351 7.1865 4.7164 3.0007 1.6728 5.5881 2.1317 4.1241 4.7629 2.4302 2.5625 4.0688 8.1516 4.6407 7.9765 5.0477 1.2901 3.9553 3.7265 4.4233 3.5654 5.0418 5.4487 3.0465 6.0630 4.4911 3.0086 5.1443 2.0511 7.0319 3.6719 5.8101 5.5631 5.8074 4.7719 3.9984 4.6926 5.3546 6.7802 6.3797 6.9162 7.5707 4.0326 3.0853 2.8279 5.1328 1.9290 5.4353 5.5718 6.4400 2.1478 6.3302 6.8528 6.8695 8.1709 3.1240 7.2022 4.4717 4.3656 1.3926 1.5945 3.5594 3.9540 1.5390 2.0580 2.1660 2.2161 1.3506 2.8748 2.7046 3.4726 1.5506 1.7693 2.5541 2.8253 2.4859 1.8060 2.3844 2.1665 2.4968 1.7750 3.6847 2.2371 1.6098 2.2450 1.0990 1.8268 1.6077 2.5250 2.0236 3.4193 1.2614 1.4968 1.4615 1.2091 3.4094 2.3474 3.5756 1.9984 2.5529 2.5874 2.2124 2.3711 1.3015 6.9459 2.2209 1.5337 1.9303 1.1101 1.0514 1.1463 1.0586 1.0494 1.0700 2.0420 8.4160 1.9168 2.7992 5.7337 9.8983 1.5589 4.3910 1.8971 12.0823 4.6230 11.0560 5.8097 12.8666 1.1102 1.0628 1.0360 1.0410 1.0873 1.1038 1.0992 1.0649 1.0840 1.1021 1.0965 1.1026 1.1017 1.1050 1.0902 1.0932 1.0949 1.0979 1.0948 1.0477 1.1006 0.0009 0.0016 0.0019 0.0029 0.0041 0.0062 0.0110 0.0116 0.0135 0.0133 0.0260 0.0317 0.0647 0.0596 0.0870 0.1131 0.0774 0.0914 0.0654 0.1058 0.1514 0.1127 0.0735 0.0429 0.1640 0.0671 0.1547 0.1925 0.0996 0.1073 0.1862 0.3822 0.2359 0.4206 0.2951 0.0773 0.2524 0.2890 0.3535 0.3216 0.4808 0.5506 0.3111 0.6463 0.5218 0.3663 0.7013 0.2950 1.0380 0.5509 1.0087 1.0618 1.1417 0.9940 0.8704 1.0607 1.2400 1.6523 1.6283 1.7921 2.0167 1.1763 0.9067 0.8342 1.5908 0.6183 1.8361 1.9712 2.2947 0.7674 2.2976 2.5163 2.5922 3.1914 1.2348 2.9354 1.9614 2.0271 0.6644 0.7645 1.7420 1.9793 0.8045 1.1080 1.1737 1.2128 0.7863 1.6892 1.6195 2.1500 0.9647 1.1229 1.6302 1.8440 1.6677 1.2215 1.6426 1.6160 1.9152 1.3756 2.8816 1.8115 1.3296 1.8579 0.9174 1.5821 1.4037 2.2416 1.8014 3.0975 1.1652 1.4009 1.4090 1.2162 3.4689 2.3920 3.7590 2.1470 2.8053 2.8762 2.4925 2.6867 1.4856 8.0124 2.5950 1.8090 2.3030 1.4150 1.3612 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