Gaussian 09 GINC-KIMIK2026 CBGUSER 000216126 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 346.27299999999974 0 1 AuxInfo=1/0/N:25,26,27,28,21,23,22,24,19,16,17,10,12,11,13,18,20,6,14,15,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(10,11)(12,13,14,15)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,21.3,22.3,24.3,27.1/rA:59OO1NCCCC3C3C3C3C3C3C3CCCCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s3;s3;s14;s15;s3;s16s17;s1s18;s10;s11;s12;s13;s14;s15;s21s23;s22s24;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9354.inp" -scrdir="/scratch/" chk=000216126.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216126 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 R62 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 28 9 20 9 14 15 18 5 6 7 8 6 9 29 30 31 10 12 11 13 21 32 22 33 23 34 24 35 16 25 36 17 26 37 19 38 39 19 40 41 20 42 43 44 45 46 47 27 48 28 49 27 50 28 51 52 53 54 55 56 57 58 59 1.3769 1.4625 1.2078 1.5007 1.5062 1.4933 1.5404 1.5217 1.4992 1.4973 1.5168 1.4909 1.1021 1.0926 1.0889 1.4023 1.4022 1.4019 1.4027 1.3973 1.0897 1.3978 1.0884 1.3976 1.0884 1.3968 1.0921 1.5445 1.5388 1.1248 1.547 1.5365 1.1216 1.5316 1.1046 1.1086 1.5312 1.1083 1.1044 1.5353 1.1151 1.1114 1.1065 1.106 1.1015 1.1048 1.3988 1.0889 1.3985 1.0888 1.3986 1.0888 1.399 1.0887 1.0946 1.0958 1.0945 1.0944 1.0959 1.0972 1.0882 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A105 A106 A107 A108 A109 A110 A111 A112 9 14 14 15 5 5 6 6 7 4 4 6 6 9 4 4 5 5 30 4 4 10 4 4 11 1 1 2 7 7 21 8 8 22 7 7 23 8 8 24 3 3 3 16 16 25 3 3 3 17 17 26 14 14 14 19 19 38 15 15 15 19 19 40 3 3 3 20 20 42 16 16 16 17 17 44 1 1 1 18 18 46 10 10 27 11 11 28 12 12 27 13 13 28 14 14 14 52 52 53 15 15 15 55 55 56 21 21 23 22 22 24 1 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 20 15 18 18 7 8 7 8 8 9 29 9 29 29 30 31 30 31 31 10 12 12 11 13 13 2 5 5 21 32 32 22 33 33 23 34 34 24 35 35 16 25 36 25 36 36 17 26 37 26 37 37 19 38 39 38 39 39 19 40 41 40 41 41 20 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 27 48 48 28 49 49 27 50 50 28 51 51 52 53 54 53 54 54 55 56 57 56 57 57 23 58 58 24 59 59 118.467 113.3216 111.6514 113.6092 117.4607 120.0784 119.0707 120.0172 111.7544 120.8102 117.4725 118.9508 119.1788 111.7887 119.464 119.9748 118.6287 119.091 110.8204 120.1266 119.8367 120.0287 120.0726 119.9026 120.0026 122.2375 108.4441 129.3019 119.8341 119.9664 120.1992 119.8239 120.0684 120.1077 119.8364 120.0006 120.1624 119.8871 119.6557 120.4558 109.1025 114.5126 105.7386 111.088 107.9394 108.1306 108.5642 110.5606 110.8754 109.1293 108.9343 108.7432 111.9871 109.6608 108.7208 110.5049 109.463 106.3278 111.556 109.2877 109.5396 109.5368 110.4176 106.3614 106.0607 113.1284 113.1948 109.3519 109.9281 105.1796 109.9097 110.2573 110.107 110.3877 110.092 106.0236 110.0771 108.6619 101.1872 112.4888 113.0631 110.7144 120.1894 119.8331 119.9775 120.1973 119.8252 119.9775 120.1832 119.8447 119.972 120.1502 119.9312 119.9181 111.9452 111.5932 111.0442 107.5211 107.3245 107.1672 111.0724 112.0083 111.2011 107.5667 107.6671 107.1057 119.9277 120.0344 120.0378 119.9386 120.0214 120.04 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 20 20 9 9 9 15 15 15 18 18 18 14 14 14 18 18 18 14 14 14 15 15 15 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 9 9 29 29 4 4 6 6 29 29 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 7 7 32 32 8 8 33 33 7 7 34 34 8 8 35 35 3 3 3 25 25 25 36 36 36 3 3 3 16 16 16 36 36 36 3 3 3 26 26 26 37 37 37 3 3 3 17 17 17 37 37 37 14 14 14 38 38 38 39 39 39 15 15 15 40 40 40 41 41 41 3 3 3 42 42 42 43 43 43 10 10 48 48 11 11 49 49 12 12 50 50 13 13 51 51 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 20 20 20 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 25 25 25 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 2 5 18 46 47 16 25 36 16 25 36 17 26 37 17 26 37 20 42 43 20 42 43 9 29 9 29 30 31 30 31 10 12 10 12 10 12 11 13 11 13 11 13 30 31 30 31 1 2 1 2 1 2 21 32 21 32 23 34 23 34 22 33 22 33 24 35 24 35 27 48 27 48 28 49 28 49 27 50 27 50 28 51 28 51 19 38 39 19 38 39 19 38 39 52 53 54 52 53 54 52 53 54 19 40 41 19 40 41 19 40 41 55 56 57 55 56 57 55 56 57 17 44 45 17 44 45 17 44 45 16 44 45 16 44 45 16 44 45 1 46 47 1 46 47 1 46 47 23 58 23 58 24 59 24 59 21 58 21 58 22 59 22 59 -1.7534 176.894 68.3437 -55.2496 -171.8244 58.2178 -66.9806 174.0831 -171.9625 62.839 -56.0972 -58.9335 -178.6149 60.6982 172.2433 52.5619 -68.125 113.2299 -6.6332 -126.1573 -117.1005 123.0363 3.5123 -143.0952 -0.2325 -1.496 141.3667 145.1039 2.2486 0.918 -141.9373 54.5262 -126.502 122.948 -58.0802 -90.1125 88.8593 122.1302 -59.5797 52.317 -129.393 -94.2709 84.0191 -1.0385 139.0576 -143.6695 -3.5734 91.1011 -90.3774 161.1297 -20.3488 -53.6691 124.8524 179.2503 -0.5425 0.2805 -179.5123 -179.2344 0.4807 -0.2616 179.4535 178.4066 -1.5295 0.1183 -179.8179 -178.2902 2.1236 0.001 -179.5851 -0.0964 179.9944 179.696 -0.2133 -0.1713 179.8776 179.7647 -0.1864 0.0584 179.9663 -179.6562 0.2517 -0.0679 179.6991 179.515 -0.7181 -55.4673 -178.5198 65.6128 71.6997 -51.3528 -167.2202 -169.9142 67.0334 -48.8341 62.6763 -57.8905 -177.3892 -61.4719 177.9612 58.4625 -179.7426 59.6906 -59.8081 56.9362 -64.3416 179.4983 177.5078 56.23 -59.9301 -63.9015 174.8207 58.6606 173.9735 -65.7211 54.0852 54.6328 174.9382 -65.2554 -64.0772 56.2283 176.0346 55.0792 -66.8327 176.5237 177.653 55.7411 -60.9025 -65.5711 172.517 55.8734 -55.8713 65.9629 -177.3248 65.2615 -172.9042 -56.192 -177.9287 -56.0945 60.6178 164.3151 -74.3502 51.9732 -73.3861 47.9486 174.272 41.6085 162.9432 -70.7334 -0.1065 -179.9854 179.8026 -0.0763 0.1049 -179.8496 -179.9441 0.1014 0.1255 -179.9956 -179.7822 0.0967 0.0152 179.9697 -179.7518 0.2028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 348 354 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26565 NPrTT= 134067 LenC2= 22095 LenP2D= 66666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 7.28D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00229 0.00293 0.00309 0.00358 0.00497 0.00587 0.00614 0.00770 0.00805 0.01207 0.01418 0.01561 0.01599 0.01901 0.02042 0.02057 0.02086 0.02089 0.02091 0.02096 0.02106 0.02106 0.02109 0.02110 0.02112 0.02114 0.02115 0.02117 0.02119 0.02132 0.02331 0.02371 0.02503 0.02710 0.02770 0.03052 0.03650 0.03824 0.04000 0.04065 0.04515 0.04565 0.04743 0.04837 0.04998 0.05174 0.05292 0.05333 0.05376 0.05465 0.05547 0.05630 0.05639 0.05729 0.05850 0.06134 0.06219 0.07225 0.07857 0.08090 0.08337 0.08734 0.09015 0.09562 0.10156 0.11526 0.11672 0.12049 0.12617 0.13227 0.13895 0.14417 0.15368 0.15943 0.15961 0.15996 0.15999 0.16000 0.16000 0.16000 0.16001 0.16007 0.16010 0.16017 0.16022 0.16045 0.16054 0.16180 0.16290 0.17122 0.17697 0.17910 0.19335 0.20064 0.21123 0.21970 0.21999 0.22002 0.22009 0.22194 0.23446 0.23506 0.24080 0.24159 0.24389 0.24884 0.25189 0.25613 0.26191 0.26461 0.27806 0.28101 0.28603 0.28621 0.28889 0.29225 0.29582 0.30421 0.31194 0.31374 0.31770 0.32155 0.32526 0.32683 0.32762 0.32795 0.32886 0.32966 0.33035 0.33132 0.33192 0.33269 0.33466 0.33562 0.33696 0.33911 0.34056 0.34202 0.34286 0.34319 0.34347 0.34522 0.34570 0.34685 0.34866 0.34944 0.34954 0.34956 0.34977 0.34993 0.35008 0.35016 0.35019 0.35325 0.37455 0.38897 0.41636 0.41669 0.41692 0.41702 0.45278 0.45369 0.45570 0.45772 0.45829 0.45956 0.46080 0.48345 0.49973 0.92873 RFO step: Lambda=-3.08576870D-08. 1 2 0.00139949 0.00000042 0.00000015 0.00000003 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 R62 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 A105 A106 A107 A108 A109 A110 A111 A112 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 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 2.64803 2.82943 2.37177 2.83562 2.82200 2.80103 2.96554 2.88415 2.87220 2.86898 2.90151 2.81250 2.06447 2.06814 2.06667 2.67763 2.68123 2.67471 2.68212 2.67159 2.07215 2.67072 2.07092 2.66724 2.07227 2.66622 2.07248 2.92379 2.94570 2.09351 2.93099 2.91667 2.12056 2.91769 2.09208 2.09268 2.91431 2.09551 2.09338 2.91674 2.08920 2.09841 2.09451 2.09165 2.08473 2.07819 2.67084 2.07103 2.67046 2.07092 2.67434 2.07106 2.67445 2.07167 2.08694 2.08958 2.08975 2.08922 2.08634 2.08968 2.07072 2.07085 2.02342 2.00370 1.96890 2.03086 2.02335 2.08255 2.05766 2.09413 1.98634 2.08181 2.02095 2.06451 2.06803 2.00426 2.05928 2.06263 2.00730 2.04323 2.02285 2.12846 2.08012 2.07381 2.12404 2.08568 2.07279 2.15448 1.92408 2.20455 2.10527 2.08683 2.09108 2.10625 2.08594 2.09096 2.10616 2.08210 2.09492 2.10697 2.08508 2.09111 1.91490 1.99032 1.84592 1.95156 1.87970 1.87470 1.91345 1.95569 1.92957 1.89939 1.88655 1.87749 1.94735 1.90818 1.88971 1.93566 1.90239 1.87870 1.97283 1.88012 1.89615 1.90491 1.93062 1.87614 1.93050 1.91608 1.96581 1.87350 1.91359 1.86088 1.91258 1.92605 1.92365 1.91967 1.92257 1.85883 1.92096 1.91047 1.81951 1.91705 1.96230 1.93114 2.09756 2.09099 2.09464 2.09782 2.09100 2.09435 2.09700 2.09210 2.09409 2.09653 2.09245 2.09418 1.95611 1.93929 1.92063 1.88643 1.88262 1.87600 1.90890 1.97102 1.92356 1.87473 1.88791 1.89539 2.08657 2.09854 2.09807 2.08598 2.09860 2.09861 0.05595 -3.07313 1.45634 -0.65227 -2.71868 0.99305 -1.21140 3.01581 -2.90833 1.17041 -0.88557 -0.96027 -3.07112 1.11791 2.96880 0.85796 -1.23620 2.10474 0.04042 -2.03024 -1.80914 2.40972 0.33906 -2.51825 -0.01050 -0.04003 2.46773 2.61609 0.03705 0.06117 -2.51787 0.76201 -2.42309 1.94080 -1.24429 -1.75245 1.34564 1.82284 -1.35872 0.60845 -2.57310 -1.96890 1.13273 0.01372 2.47870 -2.54477 -0.07980 2.13668 -0.99195 -2.95600 0.19855 -0.37684 2.77771 3.10204 -0.04324 0.00380 -3.14149 -3.10376 0.03452 -0.00430 3.13398 3.10447 -0.04585 0.00256 3.13542 -3.11014 0.02581 -0.00734 3.12861 -0.00210 3.13946 -3.13999 0.00157 0.00206 3.13878 -3.13077 0.00595 0.00309 -3.13904 -3.13517 0.00589 0.00750 -3.14111 -3.12843 0.00614 -0.97514 -3.12273 1.11836 1.25112 -0.89647 -2.93857 -2.97640 1.15920 -0.88290 1.13417 -0.97845 -3.05418 -1.05097 3.11960 1.04387 -3.10963 1.06094 -1.01479 0.92700 -1.17896 3.07685 3.07155 0.96559 -1.06178 -1.17749 2.99973 0.97236 3.11695 -1.07966 1.04358 0.99800 3.08457 -1.07537 -1.04194 1.04464 -3.11531 0.95978 -1.15666 3.07829 3.09162 0.97518 -1.07305 -1.12624 3.04051 0.99228 -0.94139 1.17890 -3.06055 1.15041 -3.01249 -0.96875 -3.07204 -0.95175 1.09199 -3.09615 -0.99151 1.16701 -1.00605 1.09860 -3.02607 1.00883 3.11347 -1.01120 0.00081 3.14041 -3.14075 -0.00115 -0.00198 3.13925 -3.13869 0.00254 -0.00131 -3.14090 3.14083 0.00123 -0.00277 3.13920 -3.13733 0.00463 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 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0.00011 0.00015 0.00013 0.00009 0.00014 -0.00002 0.00000 -0.00001 -0.00006 -0.00003 -0.00004 -0.00001 0.00002 0.00001 0.00009 0.00006 0.00006 0.00010 0.00007 0.00007 0.00011 0.00008 0.00008 0.00026 0.00026 0.00022 0.00019 0.00019 0.00016 0.00015 0.00014 0.00011 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00006 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00006 0.00009 -0.00005 -0.00002 0.00001 0.00004 -0.00011 0.00006 -0.00008 -0.00002 -0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00003 0.00001 0.00002 -0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00005 0.00009 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00017 0.00002 -0.00005 0.00000 -0.00004 -0.00002 -0.00006 0.00008 -0.00031 0.00006 -0.00004 0.00010 0.00012 0.00011 0.00003 0.00010 0.00001 -0.00017 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00006 -0.00002 0.00008 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00007 -0.00003 0.00005 -0.00001 0.00002 0.00004 -0.00002 0.00004 -0.00009 0.00007 0.00002 -0.00002 0.00000 0.00000 -0.00005 0.00003 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00017 -0.00010 0.00012 -0.00013 -0.00010 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00010 -0.00001 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00005 0.00005 -0.00001 0.00004 0.00002 -0.00006 0.00001 -0.00001 -0.00003 0.00007 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00033 0.00039 -0.00024 -0.00036 -0.00028 0.00029 0.00038 0.00031 0.00006 0.00015 0.00008 -0.00029 -0.00040 -0.00034 -0.00009 -0.00019 -0.00013 0.00069 0.00080 0.00078 0.00041 0.00052 0.00049 0.00005 -0.00011 0.00013 -0.00003 -0.00010 0.00001 -0.00012 -0.00002 0.00013 0.00010 0.00012 0.00009 0.00010 0.00007 -0.00020 -0.00008 -0.00016 -0.00004 -0.00015 -0.00003 0.00048 0.00032 0.00011 -0.00005 -0.00086 -0.00078 -0.00103 -0.00096 -0.00068 -0.00061 -0.00007 -0.00019 -0.00004 -0.00016 0.00007 0.00010 0.00004 0.00007 0.00010 0.00006 -0.00002 -0.00006 -0.00013 -0.00008 -0.00002 0.00003 -0.00001 0.00000 0.00012 0.00013 0.00003 0.00004 0.00008 0.00008 0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00017 -0.00021 -0.00021 -0.00027 -0.00030 -0.00030 -0.00021 -0.00024 -0.00024 -0.00068 -0.00072 -0.00074 -0.00056 -0.00061 -0.00062 -0.00061 -0.00065 -0.00066 0.00013 0.00013 0.00011 0.00022 0.00021 0.00019 0.00024 0.00024 0.00022 0.00023 0.00020 0.00026 0.00019 0.00015 0.00021 0.00014 0.00010 0.00016 -0.00001 0.00002 0.00000 0.00000 0.00004 0.00001 0.00004 0.00008 0.00006 0.00005 0.00004 0.00002 0.00004 0.00004 0.00001 0.00008 0.00007 0.00005 0.00029 0.00036 0.00035 0.00020 0.00027 0.00025 0.00009 0.00016 0.00015 0.00005 0.00005 0.00004 0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00005 -0.00005 -0.00007 -0.00006 -0.00001 -0.00002 0.00000 -0.00001 2.64812 2.82938 2.37175 2.83563 2.82204 2.80092 2.96560 2.88407 2.87218 2.86896 2.90150 2.81246 2.06447 2.06813 2.06667 2.67760 2.68121 2.67468 2.68211 2.67157 2.07215 2.67074 2.07091 2.66723 2.07227 2.66619 2.07247 2.92376 2.94571 2.09353 2.93095 2.91665 2.12056 2.91765 2.09205 2.09269 2.91432 2.09551 2.09336 2.91679 2.08915 2.09851 2.09452 2.09165 2.08471 2.07821 2.67083 2.07102 2.67043 2.07091 2.67432 2.07105 2.67445 2.07167 2.08694 2.08955 2.08975 2.08921 2.08632 2.08968 2.07071 2.07084 2.02339 2.00354 1.96892 2.03082 2.02335 2.08251 2.05764 2.09407 1.98642 2.08150 2.02101 2.06447 2.06812 2.00438 2.05939 2.06267 2.00739 2.04324 2.02268 2.12842 2.08014 2.07383 2.12400 2.08570 2.07282 2.15442 1.92407 2.20463 2.10526 2.08681 2.09111 2.10623 2.08598 2.09094 2.10615 2.08210 2.09493 2.10695 2.08511 2.09111 1.91483 1.99030 1.84598 1.95156 1.87972 1.87474 1.91342 1.95573 1.92948 1.89946 1.88657 1.87746 1.94734 1.90818 1.88966 1.93569 1.90239 1.87872 1.97279 1.88013 1.89614 1.90493 1.93062 1.87616 1.93067 1.91599 1.96593 1.87338 1.91349 1.86089 1.91257 1.92607 1.92369 1.91964 1.92256 1.85883 1.92094 1.91048 1.81948 1.91715 1.96229 1.93107 2.09756 2.09099 2.09463 2.09782 2.09098 2.09437 2.09699 2.09210 2.09410 2.09654 2.09246 2.09416 1.95608 1.93928 1.92058 1.88649 1.88261 1.87604 1.90892 1.97097 1.92357 1.87473 1.88788 1.89546 2.08658 2.09853 2.09808 2.08598 2.09861 2.09859 0.05628 -3.07274 1.45610 -0.65262 -2.71896 0.99334 -1.21102 3.01612 -2.90827 1.17056 -0.88549 -0.96056 -3.07152 1.11757 2.96872 0.85777 -1.23633 2.10543 0.04123 -2.02946 -1.80874 2.41024 0.33955 -2.51820 -0.01060 -0.03990 2.46770 2.61600 0.03706 0.06105 -2.51789 0.76213 -2.42299 1.94092 -1.24421 -1.75235 1.34571 1.82264 -1.35880 0.60829 -2.57314 -1.96905 1.13270 0.01420 2.47902 -2.54466 -0.07984 2.13582 -0.99274 -2.95703 0.19760 -0.37753 2.77710 3.10198 -0.04343 0.00376 3.14154 -3.10369 0.03462 -0.00426 3.13406 3.10458 -0.04579 0.00254 3.13536 -3.11027 0.02572 -0.00735 3.12864 -0.00210 3.13947 -3.13987 0.00170 0.00210 3.13882 -3.13070 0.00603 0.00309 -3.13902 -3.13520 0.00587 0.00753 -3.14109 -3.12845 0.00611 -0.97532 -3.12294 1.11815 1.25085 -0.89677 -2.93887 -2.97661 1.15896 -0.88314 1.13349 -0.97917 -3.05492 -1.05153 3.11900 1.04325 -3.11024 1.06029 -1.01546 0.92713 -1.17883 3.07696 3.07177 0.96581 -1.06159 -1.17725 2.99997 0.97258 3.11719 -1.07946 1.04384 0.99819 3.08473 -1.07516 -1.04180 1.04474 -3.11515 0.95976 -1.15664 3.07829 3.09163 0.97522 -1.07304 -1.12619 3.04059 0.99233 -0.94134 1.17894 -3.06054 1.15045 -3.01245 -0.96875 -3.07195 -0.95168 1.09203 -3.09586 -0.99114 1.16736 -1.00585 1.09886 -3.02582 1.00892 3.11363 -1.01105 0.00086 3.14046 -3.14071 -0.00111 -0.00199 3.13923 -3.13871 0.00252 -0.00136 -3.14095 3.14076 0.00116 -0.00278 3.13918 -3.13733 0.00462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.007194 0.001400 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.180070e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 28 9 20 9 14 15 18 5 6 7 8 6 9 29 30 31 10 12 11 13 21 32 22 33 23 34 24 35 16 25 36 17 26 37 19 38 39 19 40 41 20 42 43 44 45 46 47 27 48 28 49 27 50 28 51 52 53 54 55 56 57 58 59 1.4013 1.4973 1.2551 1.5005 1.4933 1.4822 1.5693 1.5262 1.5199 1.5182 1.5354 1.4883 1.0925 1.0944 1.0936 1.4169 1.4188 1.4154 1.4193 1.4137 1.0965 1.4133 1.0959 1.4114 1.0966 1.4109 1.0967 1.5472 1.5588 1.1078 1.551 1.5434 1.1222 1.544 1.1071 1.1074 1.5422 1.1089 1.1078 1.5435 1.1056 1.1104 1.1084 1.1069 1.1032 1.0997 1.4133 1.0959 1.4131 1.0959 1.4152 1.096 1.4153 1.0963 1.1044 1.1058 1.1058 1.1056 1.104 1.1058 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A105 A106 A107 A108 A109 A110 A111 A112 9 14 14 15 5 5 6 6 7 4 4 6 6 9 4 4 5 5 30 4 4 10 4 4 11 1 1 2 7 7 21 8 8 22 7 7 23 8 8 24 3 3 3 16 16 25 3 3 3 17 17 26 14 14 14 19 19 38 15 15 15 19 19 40 3 3 3 20 20 42 16 16 16 17 17 44 1 1 1 18 18 46 10 10 27 11 11 28 12 12 27 13 13 28 14 14 14 52 52 53 15 15 15 55 55 56 21 21 23 22 22 24 1 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 20 15 18 18 7 8 7 8 8 9 29 9 29 29 30 31 30 31 31 10 12 12 11 13 13 2 5 5 21 32 32 22 33 33 23 34 34 24 35 35 16 25 36 25 36 36 17 26 37 26 37 37 19 38 39 38 39 39 19 40 41 40 41 41 20 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 27 48 48 28 49 49 27 50 50 28 51 51 52 53 54 53 54 54 55 56 57 56 57 57 23 58 58 24 59 59 115.9334 114.8037 112.8097 116.3599 115.9296 119.3212 117.8955 119.9846 113.8091 119.279 115.7921 118.2879 118.4892 114.8354 117.9878 118.1801 115.0096 117.0684 115.9005 121.9519 119.1819 118.8204 121.6984 119.5006 118.7623 123.4426 110.2418 126.3112 120.623 119.5667 119.81 120.679 119.5158 119.8033 120.6741 119.2954 120.0302 120.7207 119.4665 119.812 109.7157 114.0371 105.7637 111.8164 107.6992 107.4126 109.6326 112.0525 110.5559 108.8269 108.0915 107.572 111.5747 109.3305 108.2722 110.9052 108.9989 107.6414 113.0346 107.7232 108.6413 109.1432 110.6164 107.4947 110.6093 109.7836 112.6328 107.3437 109.6407 106.6206 109.5825 110.3547 110.2173 109.989 110.1552 106.503 110.0631 109.4616 104.25 109.839 112.4316 110.646 120.1814 119.8047 120.0139 120.1963 119.8056 119.9975 120.1491 119.8685 119.9824 120.1222 119.8887 119.9878 112.0767 111.113 110.0438 108.0847 107.8661 107.4868 109.3721 112.9312 110.2121 107.4143 108.1693 108.5978 119.5516 120.2377 120.2107 119.5179 120.2406 120.2414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 20 20 9 9 9 15 15 15 18 18 18 14 14 14 18 18 18 14 14 14 15 15 15 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 9 9 29 29 4 4 6 6 29 29 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 7 7 32 32 8 8 33 33 7 7 34 34 8 8 35 35 3 3 3 25 25 25 36 36 36 3 3 3 16 16 16 36 36 36 3 3 3 26 26 26 37 37 37 3 3 3 17 17 17 37 37 37 14 14 14 38 38 38 39 39 39 15 15 15 40 40 40 41 41 41 3 3 3 42 42 42 43 43 43 10 10 48 48 11 11 49 49 12 12 50 50 13 13 51 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 9 9 20 20 20 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 25 25 25 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 2 5 18 46 47 16 25 36 16 25 36 17 26 37 17 26 37 20 42 43 20 42 43 9 29 9 29 30 31 30 31 10 12 10 12 10 12 11 13 11 13 11 13 30 31 30 31 1 2 1 2 1 2 21 32 21 32 23 34 23 34 22 33 22 33 24 35 24 35 27 48 27 48 28 49 28 49 27 50 27 50 28 51 28 51 19 38 39 19 38 39 19 38 39 52 53 54 52 53 54 52 53 54 19 40 41 19 40 41 19 40 41 55 56 57 55 56 57 55 56 57 17 44 45 17 44 45 17 44 45 16 44 45 16 44 45 16 44 45 1 46 47 1 46 47 1 46 47 23 58 23 58 24 59 24 59 21 58 21 58 22 59 22 3.2057 -176.0773 83.4419 -37.3721 -155.7689 56.8974 -69.408 172.793 -166.6349 67.0596 -50.7394 -55.0194 -175.962 64.0516 170.0999 49.1573 -70.8291 120.5927 2.316 -116.3241 -103.6564 138.0669 19.4268 -144.2851 -0.6015 -2.2934 141.3903 149.8911 2.1229 3.5046 -144.2635 43.6597 -138.8327 111.1996 -71.2928 -100.408 77.0995 104.4409 -77.8487 34.8618 -147.4279 -112.8095 64.9008 0.7863 142.0191 -145.8048 -4.572 122.4228 -56.8348 -169.3661 11.3763 -21.5915 159.151 177.7339 -2.4776 0.2177 180.0061 -177.8324 1.9778 -0.2461 179.564 177.8733 -2.627 0.1466 179.6463 -178.1981 1.4786 -0.4204 179.2564 -0.1203 179.878 -179.9082 0.0901 0.1182 179.8391 -179.3801 0.3408 0.1769 -179.854 -179.6319 0.3373 0.4297 -179.9725 -179.246 0.3519 -55.8715 -178.9193 64.0773 71.6837 -51.3641 -168.3674 -170.535 66.4172 -50.5862 64.9831 -56.0609 -174.9915 -60.2159 178.7401 59.8095 -178.1687 60.7873 -58.1433 53.1133 -67.5494 176.2907 175.987 55.3243 -60.8357 -67.4652 171.8721 55.7121 178.5883 -61.8598 59.793 57.1811 176.7331 -61.6141 -59.6987 59.8533 -178.494 54.9913 -66.2719 176.373 177.137 55.8738 -61.4813 -64.5285 174.2084 56.8532 -53.9377 67.5457 -175.3569 65.9136 -172.603 -55.5056 -176.0147 -54.5313 62.5662 -177.3963 -56.8092 66.8646 -57.6422 62.9449 -173.3813 57.8016 178.3887 -57.9375 0.0467 179.9324 -179.9516 -0.0659 -0.1132 179.8657 -179.8335 0.1453 -0.0748 -179.9606 179.9561 0.0703 -0.1585 179.8626 -179.7559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.27299999999974 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0.00231 -0.02112 -0.01194 0.00031 0.00575 0.00353 -0.01928 -0.00221 -0.09214 -0.02509 0.00219 0.00070 0.00328 0.00149 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00010 0.00002 -0.00001 -0.00001 -0.00001 -0.00011 0.00003 -0.00003 -0.00003 -0.00041 -0.00003 -0.00022 0.00007 -0.00001 -0.00003 0.00008 -0.00003 0.00005 -0.00001 -0.00002 0.00000 0.00004 0.00000 0.00010 0.00006 -0.00031 0.00599 0.02564 -0.02473 0.00337 -0.00014 -0.03962 -0.01741 0.04194 -0.00776 -0.03921 0.00436 -0.01883 -0.00863 0.06635 -0.01025 -0.04895 -0.06390 0.01304 0.00224 0.00166 -0.02771 -0.02215 -0.02769 -0.00270 -0.04077 -0.11800 -0.05991 -0.08321 -0.03732 -0.02638 0.04786 -0.04697 -0.02827 -0.00634 -0.00814 0.00008 0.03839 0.01609 -0.04109 -0.03592 0.01607 0.08316 -0.03446 -0.04449 0.03582 -0.04115 0.01650 -0.03590 0.00062 0.02042 0.00169 0.14730 -0.00510 -0.00059 -0.00990 -0.00575 -0.07829 0.03294 0.02385 0.03338 0.00439 -0.00565 0.00109 -0.00675 0.00702 0.00467 0.00307 -0.00083 -0.00105 -0.00574 -0.00023 0.00098 -0.00075 -0.00107 0.00094 -0.00137 0.00579 -0.02043 0.01480 0.02232 -0.00128 -0.00129 0.00413 0.01615 -0.00632 -0.00667 0.01140 0.02862 0.02274 -0.03146 0.00541 -0.01771 -0.00846 -0.01189 -0.02976 0.01249 -0.00902 0.01379 0.00462 0.00233 -0.01919 -0.01427 -0.02485 -0.00256 -0.00834 0.00722 -0.00357 -0.00082 0.01702 -0.00071 0.00282 0.00165 -0.01135 -0.01747 -0.01844 -0.03232 -0.03344 0.01962 -0.02208 -0.09447 -0.04407 0.01549 -0.04140 -0.05615 -0.01179 -0.07683 0.01877 0.03527 0.01260 -0.01868 -0.04990 0.02528 -0.02155 -0.05393 0.01542 0.03347 -0.00516 -0.01038 -0.00501 -0.00059 0.00015 0.00839 0.00802 -0.05349 0.03795 -0.03825 0.00511 0.00912 0.01750 0.03333 -0.00921 0.02561 -0.02025 -0.03385 -0.01078 0.01364 0.04008 -0.03547 0.02380 0.08217 -0.06740 -0.00274 -0.00637 -0.02417 0.01783 -0.00601 -0.00102 -0.05361 0.02878 -0.00221 0.02816 -0.01834 0.02126 -0.04332 -0.00051 -0.01184 -0.05636 0.01421 0.01869 -0.00988 -0.00054 -0.01958 -0.00143 -0.01205 0.01848 -0.03895 -0.01072 0.03549 -0.04590 -0.01947 0.00334 0.01397 -0.03279 0.04711 0.01310 0.00047 -0.01711 0.00607 -0.02089 -0.09110 -0.03460 0.00876 -0.02214 -0.02811 0.01931 -0.02452 0.00889 0.10386 -0.05246 0.02038 -0.01651 -0.00397 0.00352 -0.05592 -0.06924 -0.01755 0.02013 0.00682 0.02539 0.01402 0.03632 -0.07575 0.04165 0.00946 -0.06862 0.01615 0.00766 0.11361 -0.11704 0.03968 0.08398 -0.02864 0.04022 -0.01247 0.04692 -0.05620 0.03021 0.05582 -0.07996 -0.00521 -0.03147 -0.00754 -0.07493 0.05684 -0.18519 0.02322 0.09253 -0.36981 0.03014 -0.15278 -0.66174 -0.10736 -0.10141 0.31713 -0.09881 -0.20485 -0.00588 -0.21959 0.24165 0.27184 0.08118 -0.10735 -0.50716 -0.12621 -0.37765 0.19729 -0.52868 0.11906 0.17709 0.11170 0.25423 0.01796 -0.09133 -0.06053 -0.14068 -0.37329 0.33556 -0.25562 0.03992 0.46561 -0.09831 0.04805 -0.02088 0.01485 -0.01328 -0.00531 0.00031 0.00360 -0.00779 -0.00132 -0.00010 -0.00323 0.00047 0.00899 -0.00048 0.00288 0.00121 0.00055 0.00063 -0.00152 0.00080 -0.00078 0.00129 0.00437 0.00106 -0.00074 0.00816 0.01038 -0.00032 0.00009 -0.00006 -0.00001 0.00016 0.00008 0.00010 0.00029 0.00104 -0.00015 0.00014 0.00016 -0.00012 -0.00107 -0.00037 0.00013 -0.00012 0.00292 -0.00004 0.00154 0.00026 -0.00010 -0.00012 -0.00065 -0.00014 -0.00024 0.00011 0.00019 0.00005 -0.00016 0.00002 -0.00157 0.00319 -0.00060 -0.00395 -0.00298 0.00177 0.00030 0.00059 0.00075 0.00237 -0.00479 0.00064 0.00421 0.00028 0.00497 0.00094 -0.00598 0.00336 0.00573 0.00511 -0.00055 0.00172 0.00204 0.00802 -0.02361 -0.01633 0.00066 -0.01956 -0.06286 -0.02853 -0.03971 -0.01602 -0.01347 0.01720 -0.02533 -0.02044 0.00286 -0.00305 0.01608 0.03803 0.01806 -0.03474 -0.03354 0.01857 0.07866 -0.03138 -0.04269 0.03495 -0.04157 0.01412 -0.03451 0.00226 0.01999 0.00442 0.14137 -0.00451 -0.00272 -0.00985 -0.00694 -0.07540 0.03321 0.02626 0.02861 0.00581 -0.00714 -0.00051 -0.00754 0.01358 0.00591 0.00654 0.00170 0.00239 -0.00444 -0.00965 -0.00149 -0.00243 0.00196 -0.00169 -0.00008 0.00815 -0.33448 0.02184 0.16357 0.02769 0.07276 -0.04041 0.14729 -0.08502 -0.09481 0.14434 0.36675 0.28811 -0.43963 -0.00597 -0.28735 -0.14437 -0.21507 -0.26795 0.02486 -0.36064 0.03972 0.23167 0.03457 -0.08320 -0.20984 -0.15253 0.00343 -0.08883 0.10996 0.05515 0.04835 0.00059 -0.16597 0.00393 -0.03089 0.01189 -0.16693 -0.00363 -0.07943 -0.26339 0.18508 -0.07981 -0.72243 -0.42868 0.19430 -0.30439 -0.34839 -0.03411 -0.35701 0.14880 0.44227 -0.08828 -0.28290 -0.00439 -0.12007 -0.29387 -0.24287 0.21029 0.32328 -0.21879 -0.30791 0.31671 0.36724 0.26983 0.36575 0.01256 -0.51399 0.33874 -0.50101 -0.14407 -0.02510 0.54374 0.55883 0.51004 -0.52961 -0.35475 -0.78627 0.11033 0.26749 0.95879 -0.79153 0.52380 1.56028 -1.24519 -0.43053 -0.19454 -0.32703 0.17559 0.20984 -0.18621 -0.17012 0.49165 0.01440 0.61065 -0.36535 0.17781 -0.29101 0.03465 -0.26698 -0.16488 -0.19110 0.10939 -0.28565 -0.41918 -0.53511 -0.18524 0.03662 0.29651 0.09048 0.07105 0.39792 -0.51704 0.23683 0.00441 0.03268 -0.90034 0.54587 0.48459 0.10097 0.17080 0.54297 0.19859 -2.16028 -1.07780 0.07067 0.25280 -2.25195 -0.42679 0.36817 0.51678 1.39967 -0.71622 0.21106 -0.27073 -0.11961 0.01920 -0.50846 -0.35625 -0.00967 0.77183 0.11709 -0.09291 0.08590 0.63566 -0.04926 -0.08250 -0.01845 0.20227 0.33103 0.04730 -0.57462 0.30941 0.03939 -0.44968 -0.48431 -0.53690 0.02366 -0.46329 0.07476 0.02845 -0.18646 -0.14044 0.36780 0.08482 -0.07098 0.49542 -0.14818 0.51453 0.13255 -0.21000 0.75077 0.10932 0.38538 2.00333 0.19653 0.29955 -0.90236 0.18850 0.66074 0.03163 0.74596 -0.93243 -1.16428 -0.41629 0.53170 1.50780 0.47627 1.12832 -0.71134 1.64089 -0.78522 -0.74380 -0.26967 -1.10683 -0.23504 0.41773 0.00602 0.50334 1.25165 -1.18181 0.97974 -0.24183 -1.24561 0.25736 -0.28358 0.14050 -0.05044 0.08445 0.02689 -0.00563 -0.03315 0.07978 0.00836 -0.00122 0.02234 -0.00541 -0.07976 0.00735 -0.00395 -0.01215 -0.01119 -0.02048 0.02129 -0.00596 0.00980 -0.02098 -0.06967 -0.01483 -0.00737 -0.02876 -0.01612 -0.00615 -0.00937 0.01315 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 0.0171 0.6832 -1.3932 1.5518 -151.3334 -161.6328 -169.5138 -1.3933 4.8546 3.9835 9.4933 -0.8061 -8.6872 -1.3933 4.8546 3.9835 114.3267 28.7551 -16.7080 26.7590 15.1312 7.9861 31.5566 -6.0141 2.2010 26.5237 -13480.5727 -2125.2088 -2064.5129 131.0326 84.7444 154.8034 -21.8415 212.9393 24.5952 -2795.7136 -2575.3515 -686.4304 99.1154 84.1640 -21.7665 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 0 346.27299999999974 AuxInfo=1/0/N:25,26,27,28,21,23,22,24,19,16,17,10,12,11,13,18,20,6,14,15,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(10,11)(12,13,14,15)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,21.3,22.3,24.3,27.1/rA:59OO1NCCCC3C3C3C3C3C3C3CCCCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s3;s3;s14;s15;s3;s16s17;s1s18;s10;s11;s12;s13;s14;s15;s21s23;s22s24;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3156662 0.0870657 0.0797211 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 326 326 326 326 326 MxSgAt= 59 MxSgA2= 59. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26565 NPrTT= 134067 LenC2= 21819 LenP2D= 65638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 9.28D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 325 326 326 326 326 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1174.29548623860 -1174.48419974777 -0.188713509170 -1174.66605728471 -0.181857536938 -1173.31742040586 1.348636878849 -1174.67479697380 -1.357376567940 -1174.82716092210 -0.152363948302 -1174.82801917979 -0.000858257692 -1174.82864705677 -0.000627876975 -1174.82871317338 -0.000066116617 -1174.82892681542 -0.000213642034 -1174.82893632568 -0.000009510260 -1174.82893009320 0.000006232482 -1174.82893909785 -0.000009004654 -1174.82893935886 -0.000000261008 -1174.82893936692 -0.000000008062 -1174.82893936714 -0.000000000217 -1174.82893936733 -0.000000000193 -1174.82893936722 0.000000000112 -1174.82893937 18 1.169836340595e+03 -7.985317235515e+03 3.014610171079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373664 IEndB= 373664 NGot= 939524096 MDV= 939284379 LenX= 939284379 LenY= 939166974 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.71931462e-03 2.68774351e-01 -5.48144921e-01 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015861802 -0.012514970 -0.013554719 -0.028082470 0.027718194 0.058608848 0.002145193 0.014333669 -0.001281937 0.001775850 -0.001712345 0.001524494 -0.000497642 -0.007876149 0.004583631 0.006791743 0.004064539 0.010697930 -0.004535842 -0.002804707 0.007305304 -0.000592611 -0.005143054 0.007390078 0.028882587 -0.021223777 -0.042257604 -0.004133214 -0.002056999 -0.002229868 0.002743500 0.001846269 0.002332524 0.001514744 0.003039961 0.002211783 -0.001488277 -0.005613423 -0.004885151 -0.001519897 -0.010735472 0.006422068 -0.001898367 -0.008421868 -0.000264529 -0.001344934 -0.006353180 0.006272626 0.000437427 0.002064198 -0.002370102 -0.005330230 -0.003817410 0.002758214 -0.006963079 0.000728130 -0.001754283 0.001252603 0.000313893 -0.006526928 -0.002388866 -0.006250167 -0.007985073 0.003946947 0.009017927 0.003964253 0.009184847 0.004845529 0.001908321 -0.005705591 -0.000776494 -0.006717339 0.002188981 0.003231653 0.000430270 0.002654415 0.000607895 0.001774398 0.007828864 -0.002573057 -0.006658960 -0.005188723 0.008461070 -0.004117680 0.002157828 0.005841987 -0.000716777 -0.006547197 0.001258694 -0.001860911 0.004436020 -0.004642570 -0.003068602 -0.003934150 -0.001962286 0.000331037 0.003247781 -0.000370859 0.004002605 0.000357613 0.002701663 0.004483755 0.000190164 -0.001398529 -0.000796168 -0.002722781 0.005397577 -0.007103492 -0.000357642 -0.001160364 -0.001084585 -0.000252417 0.001467924 0.001919384 0.001066181 0.000369611 -0.001449332 0.002353806 -0.000303963 0.001554809 0.000589491 0.002359281 -0.001939673 -0.003819469 -0.005007907 -0.005579642 -0.003687381 -0.003806883 0.002506817 0.000564778 0.001280195 -0.000580517 -0.000958677 -0.000373279 0.000270177 -0.004538587 0.000132499 0.001575719 -0.007324083 0.003836200 0.003423036 -0.000506681 -0.003119059 -0.003752217 0.001052160 0.004597249 0.001540423 0.004667789 0.001702950 0.000594842 -0.003953304 -0.000174130 -0.003807924 -0.001762336 0.003837649 -0.004687858 0.005308241 0.001805946 0.001701633 -0.004540373 0.000127402 0.005669916 -0.003082708 0.003677573 -0.005411712 0.005157272 0.002150960 -0.001508384 -0.002229364 -0.005594272 0.001018532 0.003979265 -0.001388275 -0.003126075 -0.002451000 0.004357165 -0.001699386 0.058608848 0.008061599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1174.84840961588 -1174.84842062504 -0.000011009160 -1174.84842053595 0.000000089097 -1174.84842066531 -0.000000129360 -1174.84842067812 -0.000000012812 -1174.84842068046 -0.000000002339 -1174.84842068078 -0.000000000325 -1174.84842068073 0.000000000053 -1174.84842068 8 1.168725170457e+03 -7.891539244908e+03 2.968480924294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373664 IEndB= 373664 NGot= 939524096 MDV= 939284379 LenX= 939284379 LenY= 939166974 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795960 -18.750288 -13.979486 -10.020136 -9.938889 -9.938046 -9.922980 -9.922319 -9.919773 -9.918996 -9.916201 -9.914257 -9.908654 -9.908602 -9.908397 -9.907861 -9.906761 -9.906061 -9.904714 -9.904227 -9.903892 -9.902418 -9.902095 -9.885555 -9.883962 -9.882385 -9.881073 -9.875526 -0.995472 -0.919383 -0.831945 -0.815839 -0.773360 -0.767974 -0.720093 -0.702820 -0.690428 -0.676492 -0.674036 -0.673182 -0.671066 -0.637815 -0.607254 -0.601978 -0.578796 -0.561671 -0.547696 -0.542541 -0.539712 -0.537783 -0.522119 -0.507158 -0.485697 -0.478614 -0.469372 -0.461821 -0.446214 -0.431636 -0.429392 -0.419452 -0.407975 -0.406147 -0.402888 -0.397093 -0.396847 -0.394131 -0.388543 -0.386680 -0.376853 -0.374398 -0.370551 -0.366565 -0.357852 -0.353173 -0.351171 -0.340483 -0.338840 -0.334841 -0.328497 -0.323996 -0.322764 -0.318428 -0.315867 -0.309086 -0.308240 -0.303782 -0.299676 -0.294766 -0.286441 -0.285180 -0.276833 -0.272138 -0.264423 -0.261153 -0.258307 -0.245893 -0.229236 -0.228187 -0.224480 -0.217970 -0.210560 -0.154139 -0.052269 -0.044947 -0.037873 -0.032324 -0.028327 0.049244 0.076224 0.082813 0.083894 0.085789 0.088516 0.093971 0.095557 0.095609 0.101929 0.106178 0.111588 0.112345 0.117441 0.121314 0.124209 0.127527 0.131553 0.133756 0.137389 0.139915 0.141269 0.142668 0.147124 0.147569 0.150725 0.157226 0.160973 0.163901 0.169703 0.172019 0.174585 0.178443 0.181337 0.183404 0.190780 0.194457 0.198205 0.200052 0.206862 0.210060 0.212200 0.213224 0.217626 0.218840 0.221768 0.225886 0.227505 0.234727 0.236991 0.242022 0.246587 0.252958 0.255537 0.258657 0.263758 0.270951 0.273106 0.283194 0.284219 0.286450 0.293410 0.295358 0.306232 0.309296 0.312304 0.313254 0.319455 0.329261 0.330024 0.332924 0.336895 0.340985 0.342619 0.353242 0.356679 0.362471 0.363567 0.364013 0.366950 0.373822 0.376173 0.378024 0.383203 0.389194 0.392166 0.393120 0.397577 0.401728 0.404441 0.407622 0.414168 0.416400 0.420665 0.422751 0.428315 0.433162 0.440394 0.443876 0.448865 0.453351 0.459941 0.463462 0.466991 0.474631 0.476444 0.480308 0.487147 0.491846 0.498695 0.502844 0.507573 0.511733 0.513957 0.521254 0.531864 0.544285 0.553649 0.555473 0.564945 0.571479 0.574128 0.591068 0.598529 0.604210 0.613125 0.620433 0.626480 0.635254 0.638203 0.647574 0.656136 0.685572 0.702927 0.716804 0.722377 0.734243 0.748171 0.764674 0.777109 0.797415 0.809441 0.818966 0.832337 0.855418 0.867193 0.874594 0.883131 0.899317 0.904925 0.915515 0.918805 0.928340 0.932702 0.939544 0.943385 0.959001 0.966893 0.975201 0.975932 0.985786 1.000250 1.001531 1.008232 1.018488 1.026095 1.029540 1.038880 1.052825 1.067338 1.075623 1.083657 1.088287 1.095476 1.114229 1.127911 1.136385 1.138402 1.145574 1.155247 1.172668 1.180057 1.191648 1.196573 1.201413 1.212282 1.216523 1.224898 1.238407 1.252307 1.276500 1.286274 1.295546 1.297529 1.318563 1.344589 1.385351 1.406670 1.407605 1.425599 1.444575 1.500830 1.506800 1.550367 1.586999 1.751964 1.793567 22.282321 22.401206 22.436205 22.479111 22.530545 22.537053 22.556893 22.563571 22.568612 22.581648 22.590755 22.604011 22.638739 22.644628 22.654551 22.662922 22.667493 22.684135 22.688623 22.689844 22.690946 22.696048 22.700088 22.772605 22.798870 31.578509 41.536722 41.577434 29.115634 29.116778 22.049098 15.956490 15.957846 15.956127 15.954529 15.960248 15.954462 15.960079 15.954376 15.957418 15.955627 15.955783 15.955596 15.956323 15.954497 15.954419 15.955634 15.955764 15.956064 15.954426 15.954181 15.958083 15.957168 15.957319 15.956075 15.956562 2.478336 2.802211 1.666820 1.468070 1.495491 1.501100 1.413690 1.390267 1.599684 1.596728 1.605402 1.628481 1.616317 1.484637 1.599500 1.404629 1.522199 1.458138 1.466804 1.479016 1.421333 1.438360 1.453437 1.374153 1.396697 1.118664 1.235677 1.246889 1.174579 1.174280 1.234081 1.222199 1.363852 1.447556 1.171435 1.363156 1.241975 1.456492 1.476731 1.446888 1.254464 1.205283 1.202978 1.169617 1.358006 1.141010 1.288099 1.259213 1.110822 1.184262 1.107300 1.235750 1.130579 1.119381 1.343567 1.333267 1.196413 1.584751 1.371705 1.450846 1.580751 1.234918 1.436377 1.189726 1.457362 1.426136 1.566943 2.149549 1.468354 1.239903 1.253110 1.868240 1.373470 1.747878 1.730676 1.450522 1.641616 1.561246 1.512126 1.956266 1.116148 1.546838 1.173831 1.310505 1.420024 1.239692 1.320882 1.190946 1.343166 1.200220 1.202666 1.177213 1.422607 1.112848 1.243780 1.172382 1.191854 1.348630 1.214365 1.161811 1.232128 1.375341 1.174461 1.434079 1.357937 1.276626 1.261792 1.384997 1.289809 1.075210 1.216559 1.317430 1.337109 1.300612 1.388934 1.430309 1.264729 1.198394 1.265672 1.216327 1.280716 1.444625 1.228218 1.451298 1.448529 1.336119 1.403382 1.541631 1.403593 1.418390 1.486681 1.214013 1.196802 1.356682 1.351618 1.352627 1.335966 1.326596 1.455416 1.436340 1.622709 1.419492 1.359185 1.622135 1.543066 1.655370 1.649072 1.755775 1.601023 1.633255 1.606972 1.861138 1.513819 1.603687 1.974301 1.768816 2.197301 1.792201 1.750273 1.904558 1.873291 1.829265 1.891599 1.758506 1.944591 1.987438 2.050758 1.743038 2.155278 1.936385 2.016954 1.849097 2.113458 1.967089 1.891486 1.924150 2.027661 2.220044 1.923698 2.183620 2.204452 2.358503 2.061505 1.894036 1.995951 2.050051 2.258908 2.031630 2.157656 2.150125 2.197049 2.053410 2.531287 1.880364 2.007731 1.864764 1.969872 1.874463 1.801226 2.056726 1.886507 2.035575 1.948030 1.919568 2.219749 2.736858 2.710543 2.229422 2.415988 2.209460 1.992847 2.254437 2.441143 2.077044 2.921856 2.321021 2.232368 2.341355 2.490276 2.419988 2.474597 2.436838 2.503284 2.598531 2.601555 2.611458 2.735748 2.855937 2.843388 2.883586 2.903843 2.904424 2.815156 2.805023 2.962713 2.842653 2.953225 2.929782 2.947512 2.891980 2.940532 2.917236 2.882825 3.008502 3.098777 2.923558 2.910038 3.020803 3.020714 2.975609 2.769281 2.744135 2.637726 2.650023 2.672286 2.726623 2.735097 2.612046 2.606926 2.726313 2.679282 2.646845 2.725690 2.650236 2.773461 2.711790 2.793971 2.770833 2.779574 2.799581 2.828160 2.829810 2.811050 2.960302 2.830779 2.946673 2.939622 2.800430 2.877494 3.006251 2.992597 2.950500 3.001614 4.129041 5.096943 5.257300 57.412448 57.405462 57.407309 57.413012 57.409542 57.412158 57.406358 57.406534 57.413403 57.407359 57.403425 57.405902 57.397542 57.386707 57.386257 57.386578 57.389222 57.396711 57.391604 57.378273 57.389703 57.396620 57.393427 57.381215 57.386717 80.070888 105.847092 105.839845 1.168725170457D+03 PT17496.900S 2017-11-23T00:58:33.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13232 0.85933 0.94437 0.88972 1.04303 1.23473 1.16952 0.21676 0.44366 0.32576 1.13243 0.85922 0.97287 0.83403 1.25615 1.04119 1.11910 0.35318 0.34765 0.27889 1.15945 0.83077 0.82638 0.81680 0.89074 1.20263 0.89875 0.06582 0.40474 0.04630 1.17417 0.81389 0.72729 0.54803 0.89505 0.88050 0.87688 0.06656 0.00668 -0.01150 1.17415 0.81409 0.72739 0.59727 0.85775 0.90364 0.92411 0.05489 0.13963 0.12744 1.17418 0.81429 0.72829 0.65911 0.92571 0.91021 0.86466 0.24142 0.19603 0.11115 1.17435 0.81379 0.75606 0.40614 0.90280 0.83394 0.87008 -0.18746 0.02851 -0.08846 1.17434 0.81379 0.75408 0.42766 0.85052 0.90960 0.85016 -0.03613 -0.19745 -0.00672 1.17453 0.81381 0.80539 0.23773 0.92836 0.75253 0.80410 0.05258 0.13162 0.09325 1.17434 0.81398 0.75158 0.54607 0.93692 0.83071 0.86684 0.18497 0.19696 0.10781 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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 O O N C C C 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 H H H H H H H H H H -0.259199 -0.194712 -0.142380 0.022447 -0.320370 -0.625037 0.490243 0.460150 0.206096 -0.410188 -0.436149 -0.428619 -0.410353 -0.093851 -0.017002 -0.402744 -0.395866 -0.359551 -0.440374 -0.331076 -0.246784 -0.236432 -0.232885 -0.244738 -0.736464 -0.748446 -0.243974 -0.256200 0.275872 0.256497 0.246159 0.251173 0.241434 0.237257 0.264770 0.215042 0.189893 0.191280 0.208862 0.199599 0.189335 0.259432 0.226493 0.200603 0.212670 0.226259 0.235339 0.229695 0.228861 0.228737 0.228440 0.219163 0.227775 0.223706 0.220161 0.212059 0.224152 0.232062 0.231677 0.00000 -9.93805 -9.92298 -9.92232 -9.91977 -9.91900 -9.91620 -9.91426 -9.90865 -9.90860 -9.90840 -9.90786 -9.90676 -9.90606 -9.90471 -9.90423 -9.90389 -9.90242 -9.90210 -9.88556 -9.88396 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0.17844 0.18134 0.18340 0.19078 0.19446 0.19820 0.20005 0.20686 0.21006 0.21220 0.21322 0.21763 0.21884 0.22177 0.22589 0.22751 0.23473 0.23699 0.24202 0.24659 0.25296 0.25554 0.25866 0.26376 0.27095 0.27311 0.28319 0.28422 0.28645 0.29341 0.29536 0.30623 0.30930 0.31230 0.31325 0.31945 0.32926 0.33002 0.33292 0.33689 0.34098 0.34262 0.35324 0.35668 0.36247 0.36357 0.36401 0.36695 0.37382 0.37617 0.37802 0.38320 0.38919 0.39217 0.39312 0.39758 0.40173 0.40444 0.40762 0.41417 0.41640 0.42066 0.42275 0.42832 0.43316 0.44039 0.44388 0.44886 0.45335 0.45994 0.46346 0.46699 0.47463 0.47644 0.48031 0.48715 0.49185 0.49870 0.50284 0.50757 0.51173 0.51396 0.52125 0.53186 0.54428 0.55365 0.55547 0.56495 0.57148 0.57413 0.59107 0.59853 0.60421 0.61313 0.62043 0.62648 0.63525 0.63820 0.64757 0.65614 0.68557 0.70293 0.71680 0.72238 0.73424 0.74817 0.76467 0.77711 0.79742 0.80944 0.81897 0.83234 0.85542 0.86719 0.87459 0.88313 0.89932 0.90493 0.91551 0.91880 0.92834 0.93270 0.93954 0.94339 0.95900 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115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79596 -18.75029 -13.97949 -10.02014 -9.93889 -9.93805 -9.92298 -9.92232 -9.91977 -9.91900 -9.91620 -9.91426 -9.90865 -9.90860 -9.90840 -9.90786 -9.90676 -9.90606 -9.90471 -9.90423 -9.90389 -9.90242 -9.90210 -9.88556 -9.88396 -9.88239 -9.88107 -9.87553 -0.99547 -0.91938 -0.83195 -0.81584 -0.77336 -0.76797 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0.26848 0.50945 0.27374 0.51586 0.25526 0.51605 0.25645 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 59 O O N C C C 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 H H H H H H H H H H -0.269507 -0.244609 -0.135704 0.015346 -0.361508 -0.602165 0.483566 0.473762 0.242870 -0.431542 -0.415590 -0.413190 -0.405682 -0.101460 -0.013002 -0.393699 -0.387646 -0.365372 -0.435124 -0.327705 -0.238616 -0.231384 -0.225996 -0.233145 -0.734025 -0.733501 -0.240339 -0.244974 0.287663 0.268356 0.251403 0.249845 0.233081 0.236165 0.231806 0.233044 0.186098 0.189446 0.207837 0.194644 0.186719 0.254617 0.200639 0.197177 0.211299 0.237645 0.244010 0.226426 0.224018 0.225478 0.223420 0.217094 0.229923 0.218266 0.212897 0.217745 0.216807 0.228879 0.227495 0.00000 6.78033431e-02 2.41175825e-01 -6.86173842e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1723 0.6130 -1.7441 1.8567 -151.9274 -164.7369 -163.6307 -2.2055 5.2684 5.3818 8.1710 -4.6386 -3.5324 -2.2055 5.2684 5.3818 103.7714 16.7676 -25.0745 0.8498 2.7555 -15.4584 50.4217 -0.0517 11.7837 9.5871 -13816.6503 -2734.5960 -1864.4624 -88.2465 -119.9805 -210.9881 -260.3401 -34.5859 -233.5992 -2984.1291 -2567.3993 -748.4108 -37.1482 17.9060 -84.1531 0 -1174.8484207 8.016E-9 1.178E-5 6.0749059,-3.4486901,-2.6262158,-1.6397025,3.9169026,4.0012565 C01 [X(C25H31N1O2)] 0.0678033 0.2411758 -0.6861738 @ -0.000031152 -0.000017307 -0.000017382 -0.000009220 -0.000005604 -0.000012391 0.000032670 -0.000002163 0.000025114 -0.000045994 0.000037488 0.000007100 0.000011444 -0.000035056 -0.000024248 -0.000001216 0.000018529 -0.000016493 0.000022994 -0.000013032 -0.000011810 -0.000002130 0.000000357 -0.000004695 0.000054017 0.000035481 0.000038456 0.000000609 0.000011522 -0.000000631 0.000008477 -0.000014279 -0.000005358 0.000000640 0.000000563 -0.000010066 -0.000003045 0.000004822 0.000002484 -0.000015399 0.000011692 0.000000070 -0.000017666 -0.000007424 -0.000000031 0.000000561 0.000001458 -0.000003522 0.000006158 -0.000001641 0.000003242 -0.000039740 0.000007926 0.000005903 0.000004575 0.000002933 0.000014359 0.000022822 0.000022407 0.000015194 0.000001549 0.000007168 0.000004509 -0.000009680 0.000006107 -0.000010970 -0.000008055 0.000001029 -0.000006591 0.000006579 -0.000009573 0.000006114 0.000008690 -0.000000207 -0.000008053 0.000007935 -0.000005841 -0.000003001 -0.000007600 0.000003085 0.000001318 0.000003117 -0.000005177 0.000011817 0.000000242 -0.000000745 -0.000004693 0.000011330 -0.000005680 0.000001293 -0.000003828 0.000002509 -0.000000755 0.000002836 -0.000001052 0.000001264 -0.000003757 -0.000000654 -0.000003147 0.000000785 -0.000000695 -0.000005997 -0.000001934 0.000006354 0.000002204 0.000008034 -0.000000159 0.000012022 0.000001953 0.000002685 0.000001731 0.000003718 -0.000009889 -0.000000687 0.000005214 -0.000007576 0.000002813 0.000000417 -0.000002227 0.000003550 0.000003290 -0.000000006 0.000006122 -0.000004318 -0.000011327 0.000001068 0.000011403 -0.000000234 -0.000019225 0.000000089 -0.000002103 0.000003296 0.000001353 -0.000006000 0.000002945 0.000002815 -0.000012667 -0.000008263 0.000001503 -0.000005634 -0.000004583 -0.000001113 0.000006909 -0.000000861 0.000002579 -0.000004858 -0.000002857 -0.000004883 0.000000923 -0.000005402 -0.000001821 0.000000525 0.000006186 -0.000001114 -0.000000863 0.000005806 -0.000010604 -0.000004592 0.000007107 -0.000005475 -0.000006874 0.000003620 0.000001736 -0.000002911 0.000002678 -0.000011559 0.000007333 0.000001921 -0.000005529 0.000003119 -0.000005539 -0.000006481 0.000006007 -0.000003491 0.000001176 -0.000004882 -0.000000564 346.27299999999974 AuxInfo=1/0/N:25,26,27,28,21,23,22,24,19,16,17,10,12,11,13,18,20,6,14,15,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(10,11)(12,13,14,15)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,21.3,22.3,24.3,27.1/rA:59OO1NCCCC3C3C3C3C3C3C3CCCCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s3;s3;s14;s15;s3;s16s17;s1s18;s10;s11;s12;s13;s14;s15;s21s23;s22s24;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000216126 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C25H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.27299999999974 0 1 AuxInfo=1/0/N:25,26,27,28,21,23,22,24,19,16,17,10,12,11,13,18,20,6,14,15,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(10,11)(12,13,14,15)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,21.3,22.3,24.3,27.1/rA:59OO1NCCCC3C3C3C3C3C3C3CCCCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s3;s3;s14;s15;s3;s16s17;s1s18;s10;s11;s12;s13;s14;s15;s21s23;s22s24;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28538.inp" -scrdir="/scratch/" chk=000216126-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216126 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000065 0.094396 0.022514 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.106862e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2579.4846597039 342 796 342 102 102 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F C25H31NO2 C1 1 C1 1 C1 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 0 346.27299999999974 AuxInfo=1/0/N:25,26,27,28,21,23,22,24,19,16,17,10,12,11,13,18,20,6,14,15,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(10,11)(12,13,14,15)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,21.3,22.3,24.3,27.1/rA:59OO1NCCCC3C3C3C3C3C3C3CCCCCCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s3;s3;s14;s15;s3;s16s17;s1s18;s10;s11;s12;s13;s14;s15;s21s23;s22s24;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3156662 0.0870657 0.0797211 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26565 NPrTT= 134067 LenC2= 21819 LenP2D= 65638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 9.28D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 325 326 326 326 326 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1174.33143907756 -1174.50510926463 -0.173670187071 -1174.60508726681 -0.099978002180 -1173.64314744228 0.961939824537 -1174.75837960610 -1.115232163827 -1174.82671056154 -0.068330955433 -1174.84739818069 -0.020687619150 -1174.84802266917 -0.000624488489 -1174.84816426418 -0.000141595003 -1174.84820392616 -0.000039661986 -1174.84826322036 -0.000059294196 -1174.84827172282 -0.000008502459 -1174.84826612566 0.000005597159 -1174.84827302061 -0.000006894954 -1174.84827330890 -0.000000288287 -1174.84827331170 -0.000000002799 -1174.84827331196 -0.000000000260 -1174.84827331201 -0.000000000045 -1174.84827331209 -0.000000000084 -1174.84827331 19 1.168725921896e+03 -7.891540092613e+03 2.968481237701e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374236 IEndB= 374236 NGot= 939524096 MDV= 939283807 LenX= 939283807 LenY= 939166402 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523160 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 4.27D+02 6.48D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 1.54D+02 2.20D+00. 177 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 4.52D-01 4.39D-02. 177 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 1.69D-04 6.64D-04. 102 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 2.22D-08 1.45D-05. 8 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 2.12D-12 8.14D-08. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 2.22D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 821 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.071 -8.745 274.189 3.920 19.079 224.668 475.512 0.446 514.786 20.156 70.579 434.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13810.200S 2017-11-23T01:56:28.000+01:00 -18.79596 -18.75029 -13.97943 -10.02014 -9.93889 -9.93806 -9.92299 -9.92230 -9.91978 -9.91897 -9.91620 -9.91425 -9.90866 -9.90860 -9.90840 -9.90787 -9.90676 -9.90607 -9.90471 -9.90422 -9.90389 -9.90241 -9.90210 -9.88554 -9.88395 -9.88237 -9.88106 -9.87552 -0.99547 -0.91938 -0.83193 -0.81584 -0.77336 -0.76797 -0.72008 -0.70282 -0.69043 -0.67650 -0.67404 -0.67318 -0.67106 -0.63781 -0.60725 -0.60198 -0.57880 -0.56167 -0.54770 -0.54254 -0.53971 -0.53778 -0.52212 -0.50716 -0.48570 -0.47861 -0.46937 -0.46182 -0.44621 -0.43161 -0.42939 -0.41945 -0.40798 -0.40615 -0.40288 -0.39709 -0.39684 -0.39413 -0.38854 -0.38668 -0.37685 -0.37440 -0.37055 -0.36656 -0.35785 -0.35317 -0.35116 -0.34048 -0.33884 -0.33484 -0.32850 -0.32399 -0.32276 -0.31843 -0.31587 -0.30909 -0.30824 -0.30378 -0.29968 -0.29477 -0.28644 -0.28518 -0.27683 -0.27214 -0.26442 -0.26115 -0.25831 -0.24589 -0.22924 -0.22819 -0.22447 -0.21797 -0.21056 -0.15411 -0.05227 -0.04495 -0.03788 -0.03232 -0.02833 0.04926 0.07623 0.08282 0.08390 0.08580 0.08851 0.09397 0.09556 0.09562 0.10194 0.10618 0.11160 0.11235 0.11745 0.12132 0.12422 0.12753 0.13156 0.13377 0.13740 0.13991 0.14127 0.14268 0.14715 0.14759 0.15073 0.15723 0.16098 0.16390 0.16971 0.17202 0.17459 0.17844 0.18133 0.18341 0.19078 0.19445 0.19821 0.20005 0.20686 0.21005 0.21220 0.21323 0.21763 0.21885 0.22177 0.22589 0.22750 0.23473 0.23699 0.24203 0.24660 0.25291 0.25555 0.25865 0.26375 0.27094 0.27311 0.28321 0.28423 0.28644 0.29343 0.29534 0.30624 0.30933 0.31231 0.31326 0.31945 0.32927 0.33004 0.33295 0.33691 0.34098 0.34258 0.35325 0.35670 0.36246 0.36357 0.36402 0.36696 0.37384 0.37617 0.37807 0.38321 0.38916 0.39215 0.39312 0.39759 0.40174 0.40442 0.40764 0.41419 0.41643 0.42067 0.42274 0.42828 0.43316 0.44038 0.44388 0.44885 0.45337 0.45995 0.46347 0.46699 0.47465 0.47645 0.48032 0.48718 0.49185 0.49871 0.50286 0.50756 0.51172 0.51394 0.52126 0.53189 0.54430 0.55368 0.55547 0.56499 0.57151 0.57416 0.59110 0.59853 0.60421 0.61310 0.62044 0.62649 0.63527 0.63819 0.64763 0.65615 0.68566 0.70293 0.71681 0.72237 0.73427 0.74816 0.76471 0.77713 0.79744 0.80944 0.81899 0.83237 0.85542 0.86721 0.87462 0.88315 0.89931 0.90493 0.91551 0.91881 0.92835 0.93272 0.93956 0.94339 0.95901 0.96691 0.97522 0.97594 0.98580 1.00025 1.00154 1.00824 1.01848 1.02610 1.02954 1.03887 1.05280 1.06735 1.07566 1.08366 1.08829 1.09548 1.11423 1.12791 1.13640 1.13840 1.14558 1.15524 1.17268 1.18006 1.19164 1.19659 1.20141 1.21230 1.21652 1.22490 1.23840 1.25230 1.27651 1.28628 1.29555 1.29752 1.31854 1.34459 1.38531 1.40667 1.40762 1.42561 1.44458 1.50083 1.50680 1.55037 1.58707 1.75195 1.79356 22.28232 22.40121 22.43620 22.47913 22.53055 22.53705 22.55689 22.56357 22.56863 22.58164 22.59075 22.60403 22.63874 22.64464 22.65457 22.66292 22.66750 22.68414 22.68864 22.68985 22.69095 22.69605 22.70008 22.77260 22.79887 31.57856 41.53672 41.57743 1-A. 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 59 O O N C C C 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 H H H H H H H H H H -0.269485 -0.244629 -0.135635 0.015227 -0.361543 -0.602069 0.483542 0.473670 0.242925 -0.431424 -0.415637 -0.413222 -0.405474 -0.101446 -0.012704 -0.393484 -0.387705 -0.365651 -0.435161 -0.327613 -0.238687 -0.231320 -0.225939 -0.233194 -0.734017 -0.733549 -0.240360 -0.245020 0.287745 0.268310 0.251411 0.249799 0.233091 0.236205 0.231722 0.233073 0.186046 0.189394 0.207730 0.194609 0.186719 0.254662 0.200710 0.197129 0.211282 0.237657 0.243960 0.226442 0.223984 0.225467 0.223437 0.217062 0.229895 0.218242 0.212891 0.217744 0.216776 0.228885 0.227525 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C C C C C C C C C C C C C C C C C C -0.269485 -0.244629 -0.135635 0.015227 -0.073799 -0.082347 0.483542 0.473670 0.242925 -0.181625 -0.182546 -0.177017 -0.173752 0.131627 0.173342 0.003640 -0.006377 0.089722 -0.026750 0.154004 -0.012245 -0.007336 -0.000472 -0.009757 -0.068819 -0.086138 -0.011475 -0.017495 0.00000 7.10767947e-02 -9.54474044e-02 -7.20338842e-01 3.19071346e+02 -8.74470667e+00 2.74189214e+02 3.92042178e+00 1.90787494e+01 2.24668247e+02 -17.1687 -7.5131 -2.6381 -0.0003 0.0002 0.0004 4.9856 13.8204 16.0641 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.7005 13.2186 15.5423 31.7157 40.0904 41.8197 46.9390 60.6049 77.9630 86.5282 95.4391 131.9240 144.8386 170.0869 184.5307 189.0722 221.0480 229.0539 249.0725 257.4159 265.8443 278.1186 296.6099 301.7247 344.9303 349.9710 361.2913 374.0381 382.3488 386.6514 402.9173 404.2893 428.8503 470.3711 486.9632 500.1725 523.1518 547.7206 557.8457 589.1071 614.9256 616.4561 619.4316 650.5651 678.3591 700.7805 707.7347 708.4319 727.3089 757.9688 774.8119 779.2970 810.7951 822.5459 830.7659 837.9795 841.5018 850.3222 855.2894 866.2745 883.1863 887.8712 921.4800 925.1867 925.8398 945.5306 971.2571 974.4448 976.6578 979.2445 986.5615 990.7791 992.5353 994.0491 997.5673 1007.1169 1021.3186 1026.9056 1030.1647 1052.1271 1060.6140 1065.2318 1080.4553 1082.3229 1084.8973 1090.0924 1102.7353 1106.2981 1122.0567 1129.0263 1141.2111 1142.2348 1155.3900 1166.8654 1172.0757 1172.3592 1187.8406 1191.1358 1197.8697 1216.0203 1259.7628 1268.4395 1270.2032 1293.7336 1295.6518 1302.7233 1314.7278 1316.7673 1319.7843 1321.4340 1333.4802 1341.9040 1346.7848 1354.1379 1359.6793 1371.0475 1373.5119 1376.6343 1380.0091 1383.2861 1391.3386 1432.1361 1434.9367 1446.9171 1450.3798 1454.8105 1454.9549 1467.5240 1468.3215 1474.3811 1483.1277 1483.5331 1484.6512 1485.1227 1497.3612 1587.4135 1589.4510 1609.8637 1612.6531 1629.7240 2828.3041 2954.9088 2971.1782 2976.5267 2977.7097 2979.2045 2981.0298 2995.9047 3028.3894 3034.8559 3036.7064 3044.9860 3049.7002 3068.3342 3074.9157 3079.8386 3082.1169 3103.0294 3117.9796 3119.6674 3122.8898 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