Gaussian 09 GINC-KIMIK2080 CBGUSER 000290104 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 332.2662999999998 0 1 AuxInfo=1/0/N:9,27,21,25,26,19,20,6,23,24,16,17,8,18,15,11,4,5,12,22,14,10,13,7,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:53O1O1CCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6;s3;s7s8;s5;s10;s2s11;s12;s13;s14;s14;s15;s16;s17;s19s20;s18;s22;s22;s23;s24;s25s26;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s12;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20245.inp" -scrdir="/scratch/" chk=000290104.chk nprocshared=4 mem=3GB #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 000290104 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 16 16 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 15.9949146 15.9949146 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 0 0 0 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 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 7 13 4 5 7 9 6 28 29 11 30 31 8 32 33 10 10 34 35 36 37 38 12 13 39 40 14 41 15 16 17 18 42 19 43 20 44 22 45 21 46 21 47 48 23 24 25 49 26 50 27 51 27 52 53 1.2143 1.2151 1.5462 1.5474 1.5445 1.534 1.5306 1.1069 1.1083 1.5306 1.108 1.1134 1.5328 1.1087 1.1068 1.5021 1.4987 1.1106 1.1116 1.0962 1.0995 1.0938 1.341 1.5136 1.1096 1.1139 1.474 1.0982 1.4868 1.4036 1.4037 1.3411 1.0888 1.3972 1.0887 1.3972 1.0891 1.471 1.1008 1.3988 1.0889 1.3987 1.089 1.088 1.4046 1.4065 1.3975 1.0894 1.3961 1.0894 1.3981 1.0892 1.3994 1.0892 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 3 3 3 6 6 28 3 3 3 11 11 30 4 4 4 8 8 32 1 1 3 6 6 6 10 10 34 3 3 3 36 36 37 7 7 8 5 5 5 13 13 39 10 10 14 2 2 11 12 12 16 13 13 18 14 14 19 14 14 20 15 15 22 16 16 21 17 17 21 19 19 20 18 18 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 5 7 9 7 9 9 6 28 29 28 29 29 11 30 31 30 31 31 8 32 33 32 33 33 3 10 10 10 34 35 34 35 35 36 37 38 37 38 38 8 12 12 13 39 40 39 40 40 14 41 41 11 15 15 16 17 17 18 42 42 19 43 43 20 44 44 22 45 45 21 46 46 21 47 47 20 48 48 23 24 24 25 49 49 26 50 50 27 51 51 27 52 52 26 53 53 110.1462 110.1654 108.9197 106.9777 111.3445 109.2707 112.7935 109.4222 109.3347 110.0334 109.4949 105.5013 113.9239 109.343 109.6954 109.3954 109.3155 104.7661 111.0757 110.2988 109.9135 109.8262 109.8238 105.7679 121.3902 120.8654 117.6564 111.6983 109.8159 110.2641 110.8994 108.6884 105.2754 111.7474 111.1495 111.6536 106.0612 107.9057 108.0716 116.4741 118.7926 124.7219 111.9283 110.2421 110.8396 109.8531 109.1461 104.5736 125.0963 120.706 114.1968 122.6806 122.2847 115.0339 119.7137 120.3053 119.9678 120.9523 116.6959 122.3509 119.8237 119.9422 120.234 119.8333 119.8983 120.2676 124.2813 120.1823 115.5341 120.2322 119.8075 119.9603 120.2233 119.8023 119.9743 119.9191 120.0401 120.0407 121.286 119.1776 119.5341 120.0907 119.9848 119.9217 120.0872 120.0146 119.8968 120.1839 119.8203 119.9958 120.1745 119.8798 119.9455 119.9261 120.0659 120.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 5 5 9 9 4 4 4 5 5 5 7 7 7 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 1 1 3 3 6 6 34 34 35 35 7 7 8 8 5 5 39 39 40 40 10 10 41 41 2 2 11 11 12 12 17 17 12 12 16 16 13 13 42 42 14 14 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 24 24 18 18 23 23 22 22 49 49 22 22 50 50 23 23 51 51 24 24 52 52 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 6 28 29 6 28 29 6 28 29 11 30 31 11 30 31 11 30 31 1 10 1 10 1 10 36 37 38 36 37 38 36 37 38 8 32 33 8 32 33 8 32 33 13 39 40 13 39 40 13 39 40 10 34 35 10 34 35 10 34 35 8 12 8 12 7 12 7 12 7 12 14 41 14 41 2 15 2 15 2 15 16 17 16 17 18 42 18 42 19 43 19 43 20 44 20 44 22 45 22 45 21 46 21 46 21 47 21 47 23 24 23 24 20 48 20 48 19 48 19 48 25 49 25 49 26 50 26 50 27 51 27 51 27 52 27 52 26 53 26 53 25 53 25 53 67.5908 -55.2411 -170.3309 -50.1884 -173.0203 71.8898 -170.0257 67.1424 -47.9475 176.9213 54.1855 -60.1804 -63.3474 173.9169 59.5509 55.9793 -66.7564 178.8776 -143.0629 40.3196 97.2181 -79.3994 -23.4384 159.9441 50.711 168.9856 -70.2538 172.3686 -69.3568 51.4038 -69.6792 48.5954 169.356 59.0245 -62.9876 -179.2291 -178.4855 59.5024 -56.7391 -62.9635 175.0245 58.783 162.3755 -75.0329 40.2654 -74.9174 47.6742 162.9725 39.27 161.8616 -82.8401 -54.6203 -178.0888 66.345 67.6664 -55.8021 -171.3683 -176.419 60.1124 -55.4538 144.0849 -34.7421 -39.2789 141.8941 45.0415 -136.2092 167.8948 -13.3559 -76.836 101.9133 -178.5152 1.8521 2.7623 -176.8704 -3.8993 176.4249 -126.712 53.6122 119.1746 -60.5012 -106.7707 74.553 72.8831 -105.7932 0.8087 -179.5418 -179.514 0.1354 -178.9197 1.219 -0.2388 179.8999 178.7089 -0.9599 0.0359 -179.6329 179.8795 0.4539 0.2502 -179.1754 0.2491 -179.862 -179.89 -0.0011 0.1579 -179.772 179.8255 -0.1044 37.721 -142.8414 -142.8293 36.6084 -0.056 179.8296 -179.9447 -0.0591 -0.1485 179.9659 179.7813 -0.1043 179.6566 0.2623 0.2209 -179.1734 179.9097 0.3285 -0.6426 179.7762 0.2537 -179.7651 179.6484 -0.3704 0.5912 -179.5735 -179.827 0.0082 -0.3087 179.8112 179.7101 -0.1699 -0.1146 179.7655 -179.9497 -0.0696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 305 318 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 17984 LenP2D= 54208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.01D-03 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 305 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00322 0.00333 0.00390 0.00484 0.00542 0.00606 0.00673 0.00787 0.00943 0.01263 0.01751 0.01794 0.01938 0.01971 0.02012 0.02042 0.02056 0.02061 0.02074 0.02088 0.02102 0.02105 0.02108 0.02110 0.02112 0.02114 0.02117 0.02119 0.02122 0.02123 0.02188 0.02452 0.02785 0.02932 0.03127 0.03391 0.03408 0.04193 0.04282 0.04367 0.04686 0.04817 0.04863 0.05210 0.05274 0.05470 0.05490 0.05590 0.06041 0.07462 0.07795 0.08086 0.08503 0.08976 0.09372 0.09671 0.09859 0.11955 0.12578 0.13070 0.13360 0.15253 0.15790 0.15980 0.15990 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16027 0.16046 0.16060 0.16100 0.16210 0.18176 0.20618 0.21561 0.21937 0.21993 0.22000 0.22016 0.22033 0.22130 0.22738 0.22955 0.23423 0.23577 0.24143 0.24396 0.24923 0.25206 0.25700 0.26781 0.27540 0.28352 0.28901 0.29225 0.29262 0.29970 0.30483 0.31657 0.31995 0.32149 0.32261 0.32454 0.32477 0.32614 0.32765 0.32812 0.32933 0.32957 0.32980 0.33476 0.33624 0.33700 0.33865 0.33947 0.34144 0.34439 0.34882 0.34900 0.34907 0.34911 0.34928 0.34938 0.34952 0.34967 0.34998 0.35036 0.35200 0.35337 0.39261 0.41423 0.41528 0.41654 0.42458 0.44976 0.45326 0.45375 0.45682 0.45868 0.45985 0.46116 0.47782 0.56951 0.58959 0.81992 0.98351 RFO step: Lambda=-2.42170221D-08. 1 2 3 0.00133695 0.00000139 0.00000000 0.00000083 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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0.00002 0.00000 -0.00006 0.00000 -0.00011 -0.00004 0.00002 -0.00004 0.00004 -0.00002 2.40253 2.40186 2.94542 2.97772 2.93018 2.92394 2.91208 2.09391 2.09765 2.90475 2.09448 2.08914 2.91970 2.08992 2.09136 2.85845 2.87866 2.07960 2.10184 2.08924 2.08184 2.09065 2.59812 2.89369 2.09551 2.09902 2.79021 2.08146 2.81188 2.69490 2.69412 2.58945 2.07457 2.66462 2.07250 2.66567 2.06878 2.77360 2.08053 2.67353 2.07051 2.67385 2.07075 2.07039 2.69595 2.69390 2.65993 2.07011 2.66473 2.07284 2.67864 2.07044 2.67234 2.07002 2.07034 1.89490 1.95348 1.90911 1.84890 1.92966 1.92703 1.98658 1.88953 1.89822 1.93150 1.89302 1.86066 2.02013 1.87084 1.92820 1.90576 1.88677 1.84417 1.91064 1.93436 1.91501 1.92739 1.91004 1.86587 2.08900 2.11390 2.07611 1.96882 1.94352 1.87547 1.94904 1.87100 1.84878 1.93165 1.94354 1.92311 1.87353 1.88654 1.90385 2.05616 2.02104 2.20359 1.97078 1.94680 1.93598 1.88525 1.88794 1.83058 2.27587 1.99856 2.00840 2.12877 2.13133 2.02308 2.06188 2.16171 2.05830 2.11638 2.03932 2.12749 2.11524 2.07649 2.09136 2.10908 2.08988 2.08283 2.23328 2.01592 2.03398 2.09613 2.09118 2.09582 2.10210 2.08768 2.09333 2.08468 2.09935 2.09901 2.15048 2.06920 2.06350 2.10675 2.09206 2.08437 2.11324 2.07674 2.09321 2.10049 2.09151 2.09119 2.09374 2.09351 2.09594 2.08866 2.09640 2.09813 1.21536 -0.94015 -2.95538 -0.81932 -2.97483 1.29313 -2.96073 1.16695 -0.84828 3.02726 0.89642 -1.10474 -1.15508 2.99727 0.99610 0.93292 -1.19792 3.08410 -2.70487 0.53354 1.51604 -1.52873 -0.57368 2.66473 0.92964 3.01220 -1.15596 3.01544 -1.18519 0.92984 -1.22746 0.85510 2.97013 1.04552 -1.08468 -3.14131 -3.10514 1.04785 -1.00878 -1.06983 3.08315 1.02653 2.96468 -1.19155 0.84220 -1.20635 0.92060 2.95435 0.79190 2.91885 -1.33058 -0.95811 3.11759 1.10028 1.17627 -1.03122 -3.04853 -3.05751 1.01819 -0.99912 2.74419 -0.32780 -0.49566 2.71554 0.70210 -2.51723 2.90663 -0.31269 -1.35891 1.70495 -3.09086 0.08141 0.12709 -2.98382 -0.08209 3.06420 -2.24334 0.90296 2.06729 -1.06960 -2.53784 0.65975 0.57293 -2.51267 0.01618 -3.12702 -3.13013 0.00986 -3.13347 0.02276 -0.04450 3.11173 3.11479 0.03030 0.02908 -3.05541 3.13885 -0.00052 -0.00105 -3.14042 0.02695 -3.12606 -3.12940 0.00077 0.00377 -3.12501 3.08849 -0.04029 0.01076 -3.13005 -3.13308 0.00930 0.00702 3.13027 -3.12311 0.00013 -0.02224 3.13770 3.10651 -0.01674 -3.13976 0.00335 0.00105 -3.13903 3.13961 -0.00141 -0.00124 3.14093 -0.00015 -3.14093 3.13993 -0.00085 0.00052 -3.14120 3.14153 -0.00019 -0.00059 -3.14155 3.14019 -0.00077 0.00041 3.14137 -3.14105 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000006 0.008546 0.001337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.180228e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 7 13 4 5 7 9 6 28 29 11 30 31 8 32 33 10 10 34 35 36 37 38 12 13 39 40 14 41 15 16 17 18 42 19 43 20 44 22 45 21 46 21 47 48 23 24 25 49 26 50 27 51 27 52 53 1.2713 1.271 1.5587 1.5757 1.5506 1.5473 1.541 1.1081 1.11 1.5372 1.1084 1.1055 1.5451 1.1059 1.1067 1.5126 1.5233 1.1005 1.1122 1.1056 1.1017 1.1063 1.3749 1.5313 1.1089 1.1108 1.4765 1.1015 1.488 1.4261 1.4256 1.3703 1.0978 1.41 1.0967 1.4106 1.0948 1.4677 1.101 1.4148 1.0957 1.4149 1.0958 1.0956 1.4266 1.4255 1.4076 1.0955 1.4101 1.0969 1.4175 1.0956 1.4141 1.0954 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 7 3 3 3 6 6 28 3 3 3 11 11 30 4 4 4 8 8 32 1 1 3 6 6 6 10 10 34 3 3 3 36 36 37 7 7 8 5 5 5 13 13 39 10 10 14 2 2 11 12 12 16 13 13 18 14 14 19 14 14 20 15 15 22 16 16 21 17 17 21 19 19 20 18 18 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 5 7 9 7 9 9 6 28 29 28 29 29 11 30 31 30 31 31 8 32 33 32 33 33 3 10 10 10 34 35 34 35 35 36 37 38 37 38 38 8 12 12 13 39 40 39 40 40 14 41 41 11 15 15 16 17 17 18 42 42 19 43 43 20 44 44 22 45 45 21 46 46 21 47 47 20 48 48 23 24 24 25 49 49 26 50 50 27 51 51 27 52 52 26 53 53 108.5688 111.9206 109.386 105.9347 110.561 110.4141 113.821 108.2616 108.761 110.6659 108.4637 106.6082 115.7432 107.1938 110.4783 109.1907 108.1048 105.6621 109.4685 110.831 109.7221 110.4314 109.4385 106.9085 119.6958 121.1165 118.9485 112.8034 111.3561 107.453 111.6705 107.2053 105.9279 110.6755 111.3554 110.1885 107.3463 108.0896 109.0812 117.8097 115.7983 126.2556 112.9178 111.546 110.9221 108.0184 108.1659 104.8859 130.3964 114.5129 115.0701 121.9696 122.1171 115.9128 118.1311 123.8643 117.9306 121.2593 116.8441 121.8966 121.1951 118.972 119.8276 120.8418 119.7437 119.3347 127.9592 115.5032 116.5375 120.0995 119.8154 120.0819 120.4422 119.6146 119.9392 119.4426 120.285 120.264 123.2135 118.5564 118.2301 120.7079 119.8665 119.4256 121.0794 118.989 119.9316 120.3488 119.8346 119.8166 119.9625 119.9498 120.0877 119.6713 120.1158 120.213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 5 5 9 9 4 4 4 5 5 5 7 7 7 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 1 1 3 3 6 6 34 34 35 35 7 7 8 8 5 5 39 39 40 40 10 10 41 41 2 2 11 11 12 12 17 17 12 12 16 16 13 13 42 42 14 14 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 24 24 18 18 23 23 22 22 49 49 22 22 50 50 23 23 51 51 24 24 52 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 6 28 29 6 28 29 6 28 29 11 30 31 11 30 31 11 30 31 1 10 1 10 1 10 36 37 38 36 37 38 36 37 38 8 32 33 8 32 33 8 32 33 13 39 40 13 39 40 13 39 40 10 34 35 10 34 35 10 34 35 8 12 8 12 7 12 7 12 7 12 14 41 14 41 2 15 2 15 2 15 16 17 16 17 18 42 18 42 19 43 19 43 20 44 20 44 22 45 22 45 21 46 21 46 21 47 21 47 23 24 23 24 20 48 20 48 19 48 19 48 25 49 25 49 26 50 26 50 27 51 27 51 27 52 27 52 26 53 26 53 25 53 25 69.6136 -53.8854 -169.3501 -46.9617 -170.4607 74.0747 -169.658 66.843 -48.6217 173.452 51.3646 -63.2942 -66.1852 171.7274 57.0686 53.4526 -68.6347 176.7064 -154.965 30.5905 86.8791 -87.5653 -32.855 152.7006 53.2663 172.5884 -66.2299 172.7741 -67.9039 53.2778 -70.3235 48.9986 170.1803 59.9122 -62.1373 -179.9755 -177.9054 60.0451 -57.793 -61.29 176.6605 58.8223 169.8497 -68.2804 48.2479 -69.1316 52.7383 169.2666 45.3582 167.2281 -76.2436 -54.896 178.6266 63.0439 67.3927 -59.0847 -174.6674 -175.1817 58.341 -57.2418 157.2214 -18.8017 -28.4159 155.561 40.2334 -144.2077 166.5426 -17.8984 -77.8518 97.7072 -177.097 4.6624 7.2658 -170.9748 -4.7397 175.5311 -128.5748 51.696 118.4057 -61.3235 -145.3961 37.8046 32.8366 -143.9627 0.9143 -179.1692 -179.3569 0.5596 -179.5432 1.2955 -2.5511 178.2875 178.4731 1.742 1.6679 -175.0633 179.8416 -0.0345 -0.0706 -179.9467 1.5442 -179.1098 -179.3015 0.0445 0.2157 -179.052 176.9601 -2.3077 0.5444 -179.4107 -179.5806 0.4642 0.4036 179.3524 -178.9406 0.0082 -1.2751 179.7759 177.9903 -0.9587 -179.8984 0.1783 0.0569 -179.8664 179.8921 -0.0771 -0.0653 179.9655 -0.01 -179.966 179.9136 -0.0424 0.0265 -179.9801 179.9954 -0.0111 -0.0302 -179.9976 179.9258 -0.0416 0.022 179.9894 -179.9715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.2662999999998 AuxInfo=1/0/N:9,27,21,25,26,19,20,6,23,24,16,17,8,18,15,11,4,5,12,22,14,10,13,7,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:53O1O1CCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6;s3;s7s8;s5;s10;s2s11;s12;s13;s14;s14;s15;s16;s17;s19s20;s18;s22;s22;s23;s24;s25s26;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s12;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2470441 0.0788999 0.0665957 -9.92020 -9.91308 -9.91302 -9.91151 -9.91126 -9.91113 -9.91089 -9.91080 -9.90938 -9.90642 -9.90447 -9.90370 -9.90335 -9.90231 -9.90226 -9.90220 -9.89801 -9.89772 -9.89499 -9.89478 -9.89445 -9.87405 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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 H 1S 2S 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 1 0.6526 -0.1730 0.3364 0.7543 -131.1065 -152.6040 -162.0219 2.2074 -5.6856 -3.3060 17.4710 -4.0265 -13.4444 2.2074 -5.6856 -3.3060 145.4060 -6.9022 10.1580 -39.5580 81.8793 -4.7949 29.0201 38.9660 12.0034 -4.1473 -14535.7469 -4567.0152 -1334.2305 103.3013 252.5186 -354.2448 -35.6229 37.2149 -86.5304 -3236.7261 -2675.3755 -947.5586 -104.5353 -32.5169 -71.5226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.2662999999998 AuxInfo=1/0/N:9,27,21,25,26,19,20,6,23,24,16,17,8,18,15,11,4,5,12,22,14,10,13,7,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:53O1O1CCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6;s3;s7s8;s5;s10;s2s11;s12;s13;s14;s14;s15;s16;s17;s19s20;s18;s22;s22;s23;s24;s25s26;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s12;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2464472 0.0698719 0.0601977 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= 300 300 301 301 301 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 17438 LenP2D= 52410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 9.91D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 296 296 296 296 297 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1116.66208047752 -1116.83951818771 -0.177437710189 -1117.03226830357 -0.192750115858 -1114.28952951864 2.742738784934 -1116.79160023617 -2.502070717537 -1117.12890149683 -0.337301260656 -1117.15684831736 -0.027946820530 -1117.16192871337 -0.005080396014 -1117.16219457266 -0.000265859289 -1117.16221320552 -0.000018632853 -1117.16249202143 -0.000278815914 -1117.16250204633 -0.000010024900 -1117.16249741147 0.000004634855 -1117.16250447015 -0.000007058680 -1117.16250465192 -0.000000181765 -1117.16250465590 -0.000000003977 -1117.16250465614 -0.000000000248 -1117.16250465607 0.000000000072 -1117.16250465618 -0.000000000110 -1117.16250466 19 1.112652223777e+03 -7.035979175533e+03 2.587624111820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 402653184 MDV= 402440259 LenX= 402440259 LenY= 402336134 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. 2.56748562e-01 -6.80558483e-02 1.32343714e-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 8 8 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 0.028179347 0.010333965 -0.070537645 -0.020808685 0.021241564 0.071377882 -0.005203339 -0.009014623 -0.003628134 -0.002116044 -0.004013341 0.003914673 -0.002590689 0.005816459 0.007286385 -0.003737087 -0.003021778 0.009544470 -0.022921245 -0.007146482 0.058357458 -0.012799709 0.006762012 0.009359116 0.006221604 0.001403299 -0.006361788 0.002167861 -0.017848937 0.002665671 -0.006330169 -0.005793077 -0.005506589 0.005677641 0.019312967 -0.009732141 0.022239489 -0.016868787 -0.063010189 0.003668058 -0.006342971 -0.002416136 -0.018011780 -0.009440706 -0.005792410 -0.000838198 0.000559972 -0.005760683 0.002943127 -0.001916841 0.005170612 0.020326852 0.014854120 0.008906584 -0.007411129 0.004800317 -0.006351193 0.000876601 0.003743102 0.010215456 -0.005774810 0.007920397 0.003990032 -0.011966825 -0.003710615 0.007093519 -0.002392845 -0.001364398 -0.008567628 0.001441387 0.002160043 0.006885747 -0.001495337 0.001439835 -0.010726133 0.008366130 0.000040332 0.007077035 0.010367386 0.003470859 -0.003308389 0.002217142 -0.000410184 0.000502235 -0.001132757 0.001199851 -0.001310400 -0.000999763 -0.001742123 -0.001030484 0.004079012 -0.002067673 -0.003410557 -0.000971128 -0.000190052 -0.001228027 -0.000748758 -0.000355662 -0.000662131 0.001770730 -0.001702768 -0.002525482 0.001324399 -0.002851200 0.000690958 -0.005591206 -0.001942684 -0.001931219 0.001916522 0.000637574 -0.001435347 0.002730973 -0.004935677 0.005938582 0.001998307 0.002040936 0.000261454 0.002114416 0.000292485 0.002320798 0.002699581 -0.005350705 -0.002099807 0.003186109 -0.001411812 -0.005134943 -0.000208619 -0.001872319 -0.004374420 0.003501815 -0.002098694 0.001995143 -0.003103191 -0.005167432 0.000297681 -0.003448925 0.002122678 -0.002720759 0.000564524 0.001588343 0.004488589 -0.002925137 0.004069711 0.001895684 -0.003810581 0.000412199 -0.001737739 -0.001255653 -0.001214953 0.004292954 0.000338690 0.001511985 -0.004183280 0.003620858 0.000243699 0.002590148 0.004055048 0.001817790 -0.001635210 0.071377882 0.012579069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1117.18531178209 -1117.18533018073 -0.000018398640 -1117.18553847529 -0.000208294559 -1117.18554572732 -0.000007252036 -1117.18554048533 0.000005241997 -1117.18554742071 -0.000006935385 -1117.18554764890 -0.000000228191 -1117.18554765283 -0.000000003924 -1117.18554765326 -0.000000000432 -1117.18554765337 -0.000000000111 -1117.18554765337 -0.000000000005 -1117.18554765 11 1.111316218242e+03 -6.928475994966e+03 2.534736131604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 402653184 MDV= 402440259 LenX= 402440259 LenY= 402336134 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. (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 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 -18.746028 -18.741955 -9.978551 -9.977860 -9.929024 -9.923714 -9.923077 -9.919622 -9.918349 -9.918136 -9.918014 -9.917827 -9.917321 -9.917118 -9.912458 -9.912064 -9.911739 -9.911429 -9.911309 -9.910360 -9.909085 -9.902389 -9.897384 -9.897134 -9.896044 -9.895382 -9.878038 -0.939983 -0.934805 -0.790958 -0.784738 -0.764567 -0.734430 -0.730810 -0.705799 -0.687865 -0.685617 -0.679420 -0.671403 -0.662625 -0.614294 -0.607415 -0.593294 -0.567079 -0.555963 -0.551385 -0.543855 -0.531833 -0.519261 -0.499984 -0.472705 -0.466190 -0.460950 -0.445078 -0.433693 -0.426804 -0.421370 -0.414418 -0.413672 -0.409911 -0.399473 -0.397401 -0.390178 -0.385940 -0.384238 -0.377531 -0.374177 -0.368558 -0.364168 -0.353501 -0.351852 -0.349408 -0.344544 -0.334548 -0.331588 -0.327082 -0.321261 -0.318717 -0.316916 -0.310684 -0.306356 -0.305487 -0.303480 -0.298158 -0.292651 -0.290363 -0.274815 -0.273126 -0.269291 -0.255791 -0.238264 -0.231159 -0.212238 -0.204325 -0.195534 -0.191044 -0.104794 -0.095799 -0.048446 -0.042413 -0.037275 -0.031467 0.015458 0.026539 0.077937 0.083642 0.087677 0.089563 0.093884 0.099327 0.101565 0.109386 0.111465 0.120047 0.122919 0.125401 0.127001 0.129110 0.130734 0.132474 0.136372 0.140668 0.142179 0.148465 0.153758 0.157052 0.159498 0.163815 0.170812 0.173271 0.174598 0.185552 0.186100 0.189527 0.193048 0.198639 0.206294 0.210477 0.212741 0.215119 0.217418 0.221618 0.227753 0.230207 0.238416 0.247077 0.250340 0.254240 0.257383 0.259291 0.261801 0.265181 0.270615 0.277633 0.279829 0.285396 0.285936 0.290111 0.295350 0.303205 0.305095 0.306813 0.312106 0.321389 0.326408 0.329212 0.333408 0.336638 0.341844 0.343027 0.347734 0.351922 0.354017 0.359547 0.363435 0.366605 0.367351 0.370839 0.373845 0.378626 0.381425 0.386568 0.388758 0.391586 0.394580 0.397287 0.402366 0.404962 0.406221 0.411240 0.415108 0.418584 0.430745 0.439263 0.439507 0.442997 0.448126 0.452380 0.459020 0.469145 0.475864 0.479616 0.485898 0.487747 0.494403 0.498088 0.509393 0.513306 0.523968 0.530673 0.539331 0.544837 0.549302 0.559217 0.564282 0.574271 0.577992 0.585617 0.597243 0.604467 0.611158 0.616525 0.621315 0.629013 0.640718 0.642728 0.656869 0.670963 0.681680 0.689024 0.704714 0.717693 0.725056 0.732984 0.761734 0.796754 0.799733 0.820372 0.829230 0.844635 0.859072 0.862200 0.887179 0.894078 0.895391 0.898394 0.914331 0.926102 0.926434 0.935725 0.951024 0.962693 0.963195 0.971808 0.972474 0.977172 1.006845 1.013585 1.018730 1.032057 1.034281 1.037665 1.049013 1.086459 1.090530 1.105440 1.116648 1.120097 1.128758 1.135554 1.142033 1.159577 1.174333 1.175938 1.180571 1.197374 1.215865 1.222239 1.245818 1.254602 1.267685 1.284647 1.313862 1.318984 1.327838 1.341260 1.385705 1.425175 1.439500 1.442301 1.476357 1.488767 1.524774 1.664016 1.763210 22.298044 22.328905 22.453644 22.464040 22.511190 22.537036 22.542779 22.546761 22.575382 22.587091 22.597177 22.620415 22.638745 22.656354 22.662515 22.668420 22.672695 22.682759 22.686438 22.707622 22.713680 22.749700 22.769832 22.773542 22.779360 41.548825 41.587778 29.116644 29.117416 15.956388 15.954896 15.954863 15.954795 15.953868 15.956017 15.954769 15.958275 15.955305 15.954683 15.955779 15.954134 15.953357 15.955866 15.954906 15.955547 15.955770 15.954855 15.953288 15.956375 15.957754 15.954816 15.957040 15.956903 15.956019 2.598925 2.612941 1.492938 1.488663 1.408959 1.513686 1.544211 1.491811 1.586991 1.597308 1.606338 1.607967 1.579298 1.417084 1.476189 1.545223 1.478132 1.456546 1.435297 1.473804 1.425416 1.436931 1.302892 1.064636 1.436179 1.160601 1.175907 1.259331 1.220811 1.291466 1.220233 1.298133 1.242731 1.278258 1.353113 1.318910 1.322159 1.207274 1.218486 1.536137 1.243377 1.234823 1.366657 1.690324 1.237128 1.032610 1.123157 1.311409 1.446008 1.344090 1.329845 1.398435 1.398888 1.396133 1.397260 1.335201 1.395184 1.307131 1.440587 1.346206 1.285138 1.481540 1.233112 1.134511 1.141093 1.366893 1.375195 2.301465 2.262467 1.568071 1.678090 1.378082 1.376353 1.614263 1.664346 1.599522 1.642306 1.181784 1.123576 1.217267 1.229867 1.333892 1.606400 1.303003 1.139416 1.147889 1.287112 1.151651 1.235982 1.243262 1.121281 1.211259 1.186364 1.181272 1.265776 1.157850 1.255989 1.419555 1.333950 1.448871 1.280028 1.326485 1.157243 1.248180 1.340087 1.311538 1.234734 1.378323 1.627370 1.376702 1.246153 1.331681 1.496208 1.364405 1.198637 1.225231 1.193971 1.327471 1.402392 1.320544 1.233949 1.282401 1.294065 1.444681 1.398928 1.293883 1.466385 1.433224 1.295181 1.428546 1.472598 1.729896 1.461757 1.533464 1.665276 1.456494 1.349091 1.852776 1.484316 1.501012 1.706201 1.933205 1.422536 1.848541 1.542395 1.622424 1.500397 1.611550 1.568255 1.770069 1.676252 2.078958 1.696500 2.088936 1.704673 1.990681 1.958984 1.596772 1.994077 1.859053 2.184067 1.732612 1.867419 1.776547 2.051809 2.015684 2.061323 2.205902 1.934554 2.058787 1.819843 2.128487 2.110036 2.075645 1.680860 1.981458 2.287544 2.508494 1.876663 1.860197 2.102342 2.215540 2.030639 2.046242 1.933523 1.997583 2.339914 2.348319 2.485876 2.216597 2.499046 2.303395 2.411048 1.909187 2.817512 1.885217 2.851751 2.225296 2.461859 2.106046 2.386180 2.380487 2.294989 2.079411 2.166061 2.297792 2.674761 2.288181 2.455199 2.497287 2.633935 2.303738 2.488857 2.790984 2.771070 2.674690 2.932975 2.854897 2.814748 2.779103 2.931164 2.911450 2.901794 2.903006 2.887100 2.882041 2.826311 2.699681 2.990447 2.969392 3.009228 2.965650 3.043231 3.020419 3.058206 2.897908 2.894555 2.720352 2.759599 2.807407 2.790240 2.711488 2.689015 2.654716 2.643283 2.625145 2.601561 2.688196 2.754010 2.743644 2.847634 2.750419 2.754300 2.771578 2.690371 2.762141 2.778914 2.804337 2.869484 2.801846 3.009768 2.864159 2.898448 2.892464 2.904664 2.966306 5.143136 5.261891 57.410763 57.410541 57.411400 57.411829 57.410458 57.410256 57.405632 57.406108 57.409528 57.408416 57.402657 57.398200 57.403151 57.394978 57.395944 57.391876 57.400186 57.394710 57.377050 57.379627 57.395523 57.393690 57.388707 57.383492 57.392041 105.845296 105.841180 1.111316218242D+03 PT11294.700S 2018-04-12T17:45:23.000+02:00 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 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 C 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 H 1S|2S|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 1.13244 0.85920 0.97100 0.85251 1.09513 1.23162 1.08051 0.34203 0.39591 0.21222 1.13244 0.85924 0.97269 0.84167 1.24292 1.08867 1.07648 0.40732 0.35945 0.21188 1.17432 0.81387 0.72284 0.51771 0.86595 0.86073 0.87282 -0.02125 -0.05374 -0.05615 1.17429 0.81413 0.72107 0.65703 0.88290 0.88686 0.89463 0.13859 0.14312 0.17426 1.17426 0.81412 0.71891 0.66200 0.85719 0.92771 0.88348 0.08964 0.22913 0.12329 1.17426 0.81422 0.72092 0.63920 0.90777 0.87606 0.88605 0.18315 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0.75601 0.50984 0.85460 0.85222 0.91331 0.19131 0.12406 0.03445 1.17439 0.81411 0.75610 0.50722 0.84243 0.85175 0.92609 0.08891 0.10063 0.16184 1.17438 0.81415 0.75489 0.52298 0.85151 0.86518 0.90525 0.14928 0.18883 0.02017 1.17434 0.81390 0.75885 0.40318 0.90715 0.79236 0.91761 -0.14036 0.17329 -0.21313 1.17437 0.81399 0.75391 0.54121 0.93213 0.78139 0.91170 0.16573 0.20980 0.10883 1.17437 0.81402 0.75352 0.54321 0.91409 0.77648 0.93466 0.04906 0.23205 0.20738 1.17439 0.81410 0.75569 0.51339 0.90868 0.77694 0.93553 -0.02041 0.22013 0.15971 1.17439 0.81412 0.75584 0.51432 0.92779 0.77289 0.92082 0.11437 0.20786 0.02891 1.17439 0.81413 0.75707 0.51843 0.92834 0.77615 0.91339 0.12376 0.22512 0.00631 0.51421 0.27043 0.51419 0.27852 0.51241 0.25735 0.50878 0.24699 0.51422 0.26136 0.51440 0.27020 0.51078 0.24544 0.50976 0.26714 0.51450 0.26391 0.51152 0.23367 0.51542 0.26839 0.50800 0.23996 0.50329 0.22359 0.51110 0.21924 0.51805 0.23709 0.51848 0.23150 0.51797 0.22690 0.50883 0.22623 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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 H 1S 2S 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 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 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 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 C 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 H 1S|2S|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 1.13252 0.85914 0.97220 0.87703 1.11975 1.21205 1.03691 0.37050 0.40412 0.25084 1.13254 0.85917 0.97488 0.86966 1.26181 1.05137 1.05244 0.43699 0.37781 0.22136 1.17437 0.81387 0.72055 0.54739 0.85694 0.85263 0.86582 -0.00507 -0.04557 -0.04935 1.17431 0.81414 0.72104 0.66061 0.88965 0.88263 0.88243 0.15181 0.15068 0.14789 1.17429 0.81412 0.72059 0.66277 0.84589 0.92669 0.88322 0.08598 0.21895 0.12416 1.17427 0.81424 0.72076 0.64189 0.90055 0.87672 0.88497 0.16818 0.10910 0.14691 1.17466 0.81361 0.78405 0.46772 0.77875 0.85305 0.81233 0.13919 0.13853 0.06555 1.17424 0.81413 0.71936 0.68490 0.88838 0.90656 0.88689 0.15851 0.17928 0.14883 1.17423 0.81427 0.72274 0.73006 0.91973 0.88905 0.90301 0.24473 0.19035 0.19357 1.17441 0.81383 0.75014 0.43205 0.82639 0.90863 0.83824 0.01532 -0.11047 0.00989 1.17422 0.81407 0.71895 0.69131 0.88122 0.90626 0.90470 0.11267 0.19804 0.16877 1.17440 0.81386 0.75048 0.64426 0.82207 0.92038 0.85600 0.19283 0.04283 0.20993 1.17465 0.81381 0.78816 0.36356 0.88155 0.72333 0.84813 0.06868 0.14396 0.01280 1.17438 0.81390 0.75650 0.43130 0.81138 0.87025 0.91434 0.08328 -0.02403 -0.23700 1.17437 0.81393 0.74989 0.55672 0.88429 0.80875 0.92301 0.07439 0.21311 0.12159 1.17440 0.81402 0.75326 0.55788 0.81377 0.85917 0.93252 0.17641 0.10654 0.20000 1.17439 0.81400 0.75280 0.55648 0.81271 0.87784 0.91721 0.19552 0.16925 0.10801 1.17445 0.81387 0.76145 0.56019 0.88053 0.75122 0.95391 0.02947 0.16894 0.16834 1.17441 0.81414 0.75454 0.53182 0.80990 0.87336 0.92161 0.17953 0.14575 0.03211 1.17442 0.81412 0.75488 0.52616 0.80605 0.86193 0.93652 0.17087 0.05556 0.14374 1.17443 0.81416 0.75605 0.53495 0.81245 0.87658 0.91030 0.20873 0.16287 -0.01184 1.17438 0.81394 0.75827 0.41917 0.88585 0.80239 0.91236 -0.06824 0.12966 -0.29915 1.17439 0.81401 0.75306 0.55995 0.89947 0.79190 0.91674 0.13030 0.22172 0.11182 1.17441 0.81401 0.75505 0.55714 0.89005 0.78147 0.93073 0.09773 0.20337 0.18163 1.17441 0.81410 0.75492 0.53130 0.88518 0.78541 0.93400 0.02906 0.18246 0.14677 1.17441 0.81413 0.75459 0.53432 0.89600 0.79217 0.91816 0.09758 0.22005 0.03646 1.17444 0.81414 0.75792 0.53292 0.90380 0.78282 0.90850 0.15686 0.20516 -0.00247 0.51376 0.27389 0.51360 0.28374 0.51178 0.26424 0.51170 0.24295 0.51495 0.25534 0.51416 0.27568 0.51703 0.24147 0.50944 0.26883 0.51102 0.27333 0.50967 0.23393 0.51053 0.28090 0.50893 0.24628 0.50238 0.21656 0.50792 0.22773 0.51550 0.26285 0.51551 0.24238 0.51725 0.24268 0.50926 0.22571 0.51592 0.25524 0.51596 0.25557 0.51569 0.25311 0.51719 0.25197 0.51510 0.24679 0.51561 0.25457 0.51562 0.25294 0.51536 0.25163 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 O O 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 -0.235075 -0.238028 0.268415 -0.475187 -0.456668 -0.437603 -0.027439 -0.561071 -0.781743 0.341571 -0.570203 -0.427022 0.181384 0.405698 -0.320066 -0.387975 -0.378212 -0.262382 -0.237166 -0.244242 -0.238675 0.471377 -0.373352 -0.385596 -0.237622 -0.237888 -0.234082 0.212351 0.202661 0.223977 0.245354 0.229713 0.210159 0.241496 0.221736 0.215649 0.256396 0.208576 0.244790 0.281060 0.264343 0.221650 0.242104 0.240067 0.265032 0.228846 0.228471 0.231200 0.230837 0.238105 0.229818 0.231442 0.233015 0.00000 1.82350856e-01 1.23089551e-01 -6.01719564e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4635 0.3129 -0.0153 0.5594 -126.8175 -149.5789 -160.2683 2.9757 -12.2167 -0.3138 18.7374 -4.0240 -14.7134 2.9757 -12.2167 -0.3138 195.1184 11.5965 0.9340 -52.2719 122.0094 -1.4868 22.6630 36.7186 2.0676 20.1120 -16670.9449 -4461.5746 -1363.8442 570.4263 18.1252 -150.5670 -51.9375 155.1566 -34.5520 -3432.2057 -2950.3718 -950.0916 54.1540 115.5531 -8.8144 0 -1117.1855477 7.258E-9 1.275E-5 13.9308079,-2.9917244,-10.9390835,2.2123265,-9.0828117,-0.2332779 C01 [X(C25H26O2)] 0.1823509 0.1230896 -0.0060172 @ 0.000018419 -0.000002257 -0.000047944 0.000009940 0.000000101 0.000007921 -0.000038076 -0.000028153 -0.000008248 0.000016010 -0.000006753 0.000012257 0.000036425 0.000029092 0.000014390 -0.000003659 0.000006825 -0.000008528 0.000009685 0.000006958 0.000055366 0.000009918 -0.000019270 0.000024224 -0.000003987 0.000013639 -0.000003220 -0.000020310 0.000011814 0.000006160 -0.000001878 0.000021214 0.000017654 -0.000016140 0.000005681 0.000022621 -0.000026784 -0.000015219 -0.000019938 -0.000002431 0.000003248 -0.000048355 0.000003462 0.000007673 -0.000004262 0.000013070 -0.000023520 0.000024584 -0.000015247 0.000012967 0.000035257 -0.000004655 -0.000002422 0.000008960 -0.000007998 0.000005500 0.000009772 0.000018411 -0.000025701 0.000003488 -0.000002457 0.000006876 -0.000014865 0.000004505 0.000005680 -0.000011772 -0.000003792 -0.000004043 -0.000005159 0.000008437 0.000002602 -0.000011215 0.000003667 0.000002262 -0.000009118 -0.000005825 0.000000181 -0.000008929 -0.000004022 -0.000002350 -0.000011073 0.000003921 0.000003682 0.000005141 -0.000000020 0.000000780 0.000004846 -0.000003598 -0.000005644 -0.000003533 0.000005830 0.000000151 -0.000004958 -0.000000144 -0.000001303 0.000006285 0.000003658 0.000005521 0.000002070 -0.000000087 0.000008758 0.000009375 -0.000001245 0.000002135 -0.000004002 -0.000003918 -0.000002067 0.000005439 -0.000004216 -0.000002487 0.000006260 0.000001450 -0.000002908 0.000012044 0.000003990 -0.000005866 0.000004309 0.000006804 -0.000007501 -0.000004831 0.000002857 -0.000013329 -0.000007893 0.000002697 -0.000003896 -0.000005917 -0.000005131 -0.000001705 -0.000003356 0.000005024 -0.000002967 -0.000001619 -0.000000621 0.000002783 -0.000009201 -0.000002509 -0.000002602 -0.000000058 0.000001221 0.000003168 0.000002823 -0.000000393 0.000001011 0.000001093 -0.000006227 0.000002989 -0.000005909 -0.000000297 0.000004786 -0.000006901 -0.000003987 -0.000000594 -0.000009440 0.000001372 0.000002399 -0.000009091 -0.000001119 0.000002080 -0.000013002 332.2662999999998 AuxInfo=1/0/N:9,27,21,25,26,19,20,6,23,24,16,17,8,18,15,11,4,5,12,22,14,10,13,7,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:53O1O1CCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6;s3;s7s8;s5;s10;s2s11;s12;s13;s14;s14;s15;s16;s17;s19s20;s18;s22;s22;s23;s24;s25s26;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s12;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000290104 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C25H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.2662999999998 0 1 AuxInfo=1/0/N:9,27,21,25,26,19,20,6,23,24,16,17,8,18,15,11,4,5,12,22,14,10,13,7,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:53O1O1CCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6;s3;s7s8;s5;s10;s2s11;s12;s13;s14;s14;s15;s16;s17;s19s20;s18;s22;s22;s23;s24;s25s26;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s12;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21220.inp" -scrdir="/scratch/" chk=000290104-Freq.chk nprocshared=4 mem=3GB #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 000290104 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 16 16 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 15.9949146 15.9949146 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 0 0 0 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 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| 0.000107 0.000028 0.082498 0.023780 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.503003e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2165.2380958527 322 752 322 96 96 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 53 53 53 1.00e+00 60 F C25H26O2 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 0 332.2662999999998 AuxInfo=1/0/N:9,27,21,25,26,19,20,6,23,24,16,17,8,18,15,11,4,5,12,22,14,10,13,7,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1,27.1/rA:53O1O1CCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6;s3;s7s8;s5;s10;s2s11;s12;s13;s14;s14;s15;s16;s17;s19s20;s18;s22;s22;s23;s24;s25s26;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s12;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2464472 0.0698719 0.0601977 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= 23005 NPrTT= 117048 LenC2= 17438 LenP2D= 52410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 9.91D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 296 296 296 296 296 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1116.70731661799 -1116.86830067162 -0.160984053626 -1116.99400007776 -0.125699406146 -1114.53428522833 2.459714849431 -1116.81055919577 -2.276273967442 -1117.05423497880 -0.243675783028 -1117.13160265299 -0.077367674186 -1117.18302035511 -0.051417702124 -1117.18462550990 -0.001605154785 -1117.18523357071 -0.000608060817 -1117.18527695808 -0.000043387364 -1117.18528252374 -0.000005565667 -1117.18549015786 -0.000207634115 -1117.18550084506 -0.000010687204 -1117.18549817192 0.000002673146 -1117.18550121639 -0.000003044469 -1117.18550130032 -0.000000083931 -1117.18550130364 -0.000000003325 -1117.18550130416 -0.000000000514 -1117.18550130417 -0.000000000011 -1117.18550130421 -0.000000000046 -1117.18550130 21 1.111316452714e+03 -6.928476150034e+03 2.534736100163e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 402653184 MDV= 402439723 LenX= 402439723 LenY= 402335598 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652328 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= 610000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 8.41D+02 2.16D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 2.22D+02 2.58D+00. 159 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 6.50D-01 7.04D-02. 159 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 3.75D-04 2.52D-03. 97 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 6.56D-08 2.24D-05. 5 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 6.34D-12 1.85D-07. 3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 2.69D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 741 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.047 1.829 292.971 -28.819 -4.285 245.844 605.821 -11.104 521.498 -74.939 -15.775 535.646 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9671.400S 2018-04-12T18:25:53.000+02:00 -18.74603 -18.74195 -9.97855 -9.97786 -9.92902 -9.92371 -9.92308 -9.91962 -9.91835 -9.91813 -9.91801 -9.91783 -9.91732 -9.91712 -9.91246 -9.91206 -9.91174 -9.91143 -9.91131 -9.91036 -9.90909 -9.90239 -9.89738 -9.89714 -9.89604 -9.89538 -9.87804 -0.93998 -0.93481 -0.79096 -0.78474 -0.76456 -0.73443 -0.73081 -0.70580 -0.68787 -0.68562 -0.67942 -0.67140 -0.66263 -0.61429 -0.60741 -0.59329 -0.56708 -0.55596 -0.55138 -0.54386 -0.53183 -0.51926 -0.49998 -0.47270 -0.46619 -0.46095 -0.44508 -0.43369 -0.42681 -0.42136 -0.41442 -0.41367 -0.40991 -0.39947 -0.39740 -0.39018 -0.38594 -0.38424 -0.37753 -0.37418 -0.36856 -0.36417 -0.35350 -0.35185 -0.34941 -0.34454 -0.33455 -0.33159 -0.32708 -0.32126 -0.31872 -0.31692 -0.31069 -0.30636 -0.30549 -0.30348 -0.29816 -0.29265 -0.29036 -0.27481 -0.27313 -0.26929 -0.25579 -0.23826 -0.23116 -0.21224 -0.20432 -0.19553 -0.19104 -0.10479 -0.09580 -0.04845 -0.04241 -0.03728 -0.03147 0.01546 0.02654 0.07794 0.08364 0.08768 0.08956 0.09388 0.09933 0.10157 0.10939 0.11147 0.12005 0.12292 0.12540 0.12700 0.12911 0.13073 0.13247 0.13637 0.14067 0.14218 0.14847 0.15376 0.15705 0.15950 0.16382 0.17081 0.17327 0.17460 0.18555 0.18610 0.18953 0.19305 0.19864 0.20630 0.21048 0.21274 0.21512 0.21742 0.22162 0.22775 0.23021 0.23842 0.24708 0.25034 0.25424 0.25738 0.25930 0.26180 0.26519 0.27061 0.27763 0.27983 0.28540 0.28594 0.29012 0.29535 0.30321 0.30510 0.30682 0.31211 0.32138 0.32641 0.32921 0.33341 0.33664 0.34185 0.34303 0.34774 0.35192 0.35402 0.35955 0.36343 0.36660 0.36735 0.37084 0.37385 0.37863 0.38143 0.38657 0.38876 0.39159 0.39458 0.39729 0.40237 0.40496 0.40623 0.41124 0.41511 0.41858 0.43074 0.43926 0.43951 0.44299 0.44812 0.45238 0.45902 0.46914 0.47586 0.47961 0.48591 0.48775 0.49440 0.49808 0.50939 0.51332 0.52397 0.53069 0.53934 0.54484 0.54930 0.55922 0.56429 0.57427 0.57799 0.58563 0.59723 0.60447 0.61116 0.61653 0.62132 0.62901 0.64072 0.64273 0.65686 0.67097 0.68169 0.68901 0.70471 0.71772 0.72506 0.73298 0.76173 0.79676 0.79974 0.82038 0.82924 0.84463 0.85908 0.86220 0.88718 0.89408 0.89539 0.89840 0.91433 0.92610 0.92643 0.93572 0.95103 0.96269 0.96320 0.97181 0.97248 0.97718 1.00685 1.01358 1.01873 1.03205 1.03428 1.03766 1.04902 1.08646 1.09054 1.10544 1.11666 1.12010 1.12876 1.13556 1.14203 1.15958 1.17433 1.17594 1.18058 1.19738 1.21586 1.22224 1.24582 1.25460 1.26769 1.28466 1.31387 1.31898 1.32784 1.34126 1.38570 1.42518 1.43949 1.44230 1.47635 1.48877 1.52477 1.66401 1.76319 22.29804 22.32891 22.45364 22.46404 22.51119 22.53704 22.54278 22.54676 22.57538 22.58709 22.59718 22.62042 22.63875 22.65635 22.66252 22.66842 22.67270 22.68276 22.68644 22.70762 22.71369 22.74970 22.76983 22.77354 22.77936 41.54883 41.58777 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 O O 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 -0.235060 -0.238027 0.268849 -0.475338 -0.456884 -0.437486 -0.027746 -0.561288 -0.781691 0.341762 -0.570142 -0.426933 0.181385 0.405710 -0.320093 -0.387970 -0.378222 -0.262387 -0.237192 -0.244237 -0.238667 0.471376 -0.373331 -0.385591 -0.237626 -0.237884 -0.234086 0.212330 0.202670 0.223996 0.245348 0.229683 0.210160 0.241512 0.221773 0.215639 0.256369 0.208559 0.244795 0.281062 0.264318 0.221664 0.242103 0.240058 0.265030 0.228858 0.228470 0.231200 0.230829 0.238103 0.229819 0.231437 0.233014 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 O O 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 -0.235060 -0.238027 0.268849 -0.060338 0.012460 0.002357 -0.027746 -0.098003 -0.101124 0.341762 -0.044285 -0.162615 0.181385 0.405710 -0.098429 -0.145867 -0.138164 0.002643 -0.008334 -0.015767 -0.007468 0.471376 -0.142502 -0.147488 -0.007807 -0.006447 -0.001072 0.00000 -1.81324917e-01 1.24920040e-01 3.05566733e-03 3.76046717e+02 1.82856555e+00 2.92970628e+02 -2.88188913e+01 -4.28465132e+00 2.45843876e+02 -12.0863 -6.1403 -0.0009 -0.0003 0.0008 2.9038 6.9958 9.7397 23.9409 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.6452 9.1472 23.9143 28.7067 36.2334 47.0441 59.7968 81.7825 87.3982 111.6614 114.6799 141.6348 159.0366 162.6678 197.6439 209.3970 224.7839 225.7707 248.8240 266.2719 277.1917 279.7109 315.2858 332.2099 368.8802 381.9314 402.0232 406.4799 437.8822 449.2077 469.6505 479.6815 493.5767 507.8376 541.5644 553.1141 561.2868 587.8471 612.1108 614.8035 624.1457 677.5167 693.4148 695.4977 702.3557 737.1535 757.5377 768.6528 781.1381 797.2420 817.9277 833.1868 846.6509 851.4257 858.3409 878.1828 883.3623 910.1855 918.3515 928.3222 928.6553 940.5095 946.5223 977.1901 979.7067 982.4747 987.0163 988.4885 993.3266 996.5535 997.5445 1017.3742 1024.2973 1027.8993 1033.1647 1065.5844 1070.4183 1083.4324 1085.7892 1108.3127 1113.3944 1119.6397 1149.4258 1171.1083 1173.4159 1174.0663 1185.5161 1190.5155 1192.4309 1197.0873 1217.4933 1220.6433 1262.0567 1265.8197 1272.7888 1296.3633 1306.0284 1317.8239 1319.4921 1323.0717 1334.8047 1342.3721 1348.3844 1355.2615 1365.6894 1379.4698 1386.9104 1387.2515 1435.1409 1437.5974 1440.1129 1458.5464 1462.8791 1468.0711 1472.7284 1478.2528 1482.5756 1484.4646 1485.8369 1536.2851 1559.6355 1578.4414 1581.1958 1608.1374 1610.3652 1632.1012 1646.0919 2946.8772 2961.3916 2962.5147 2980.6746 2983.2903 2995.8991 3010.7887 3022.5519 3048.4163 3055.0477 3069.5542 3078.6393 3088.1180 3091.5964 3099.8882 3117.1763 3122.7830 3124.3398 3129.0675 3129.9258 3141.9148 3142.2611 3152.4691 3153.3494 3166.7710 3167.5817 5.7014 4.6502 5.3938 4.0144 4.7534 4.8037 3.8740 5.1766 5.9540 3.3009 3.5972 3.1941 2.8290 2.6757 3.4329 1.8472 2.1600 3.0052 4.3588 5.1213 2.9757 2.8256 3.3793 2.8018 3.6662 2.4236 2.7506 2.8750 2.6283 3.7447 4.1457 2.5751 4.0864 2.8217 4.3969 2.8505 4.9292 4.2259 5.0297 6.4148 2.8171 4.8716 1.7467 4.3596 1.7368 2.9546 1.5055 2.6112 1.7427 3.6337 2.9728 2.9037 1.2940 1.2546 1.6327 1.7884 2.1401 1.4805 2.3136 2.0312 2.1601 2.2268 1.6960 1.4513 1.3919 1.7956 3.7687 6.0953 2.1620 1.3762 1.3469 1.2191 2.2514 2.1380 1.8694 2.8637 1.8777 1.6029 1.6541 1.5778 2.0561 1.6063 2.4671 1.8396 1.0697 1.0704 2.2309 1.1263 1.1283 1.6100 1.5805 2.2117 1.5720 1.4830 1.3238 1.7948 1.3794 1.6794 1.5277 1.3714 1.2952 1.4641 1.5147 1.7253 2.3781 1.2093 4.0889 3.7487 2.1993 1.1181 2.2458 1.0770 1.0897 1.0978 1.1313 1.1449 1.8152 2.1757 1.1095 8.8979 7.7751 5.7288 5.6704 5.9711 5.9610 8.4235 5.6580 1.0713 1.0622 1.0612 1.0371 1.0619 1.0633 1.0936 1.0977 1.1015 1.1004 1.0995 1.0866 1.0886 1.0897 1.0981 1.0904 1.0857 1.0863 1.0873 1.0868 1.0916 1.0923 1.0964 1.0958 1.1014 1.1016 0.0001 0.0002 0.0018 0.0019 0.0037 0.0063 0.0082 0.0204 0.0268 0.0242 0.0279 0.0378 0.0422 0.0417 0.0790 0.0477 0.0643 0.0903 0.1590 0.2139 0.1347 0.1303 0.1979 0.1822 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