Gaussian 09 GINC-KIMIK2070 CBGUSER 000126556 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.20979999999975 0 1 AuxInfo=1/0/N:25,20,22,19,17,24,26,18,23,21,16,14,13,10,27,15,12,11,9,8,6,7,4,5,2,3,1/CRV:9.3,10.3,15.3,22.1/rA:51OOOOOOO1CCCCCCCCCCCCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s1s8;s3;s8;s3s10s11;s2s9;s4s9s11;s12;s14s16;s11;s12;s12;s16;s19;s21s22;s6s18;s18;s5s21;s5s7s23;s10;s13;s14;s15;s16;s17;s17;s18;s19;s19;s20;s20;s20;s4;s22;s22;s24;s24;s25;s25;s25;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15248.inp" -scrdir="/scratch/" chk=000126556.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000126556 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 24 24 25 25 25 26 26 8 10 9 14 11 13 15 41 26 27 24 51 27 9 10 12 14 15 13 28 13 15 18 16 19 20 29 17 30 31 17 21 32 33 34 24 25 35 22 36 37 38 39 40 23 26 23 42 43 27 44 45 46 47 48 49 50 1.4379 1.4327 1.4414 1.427 1.4281 1.4439 1.4331 0.9725 1.4351 1.3668 1.4215 0.9717 1.2185 1.5609 1.537 1.5487 1.5264 1.5246 1.5113 1.0811 1.5039 1.4979 1.4895 1.5846 1.5646 1.5525 1.0848 1.4993 1.0805 1.0943 1.5406 1.5037 1.1018 1.0969 1.0972 1.5446 1.5436 1.0992 1.5396 1.0986 1.0971 1.0914 1.0965 1.094 1.331 1.4749 1.481 1.0959 1.0958 1.4617 1.0957 1.0942 1.0935 1.0948 1.0961 1.0936 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 26 24 1 1 9 9 10 2 2 8 8 14 1 1 8 8 13 3 3 13 13 15 8 8 8 16 16 19 3 3 10 10 11 2 2 9 9 17 4 4 4 9 9 11 12 12 12 17 17 21 14 14 14 16 16 33 11 11 11 24 24 25 12 12 12 22 22 36 12 12 12 38 38 39 16 16 23 19 19 19 23 23 42 21 21 22 6 6 6 18 18 44 18 18 18 46 46 47 5 5 5 21 21 49 5 5 7 4 5 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 41 27 51 9 12 10 12 12 8 15 14 15 15 13 28 13 28 28 15 18 15 18 18 16 19 20 19 20 20 10 29 11 29 29 17 30 17 30 30 9 11 31 11 31 31 17 21 32 21 32 32 16 33 34 33 34 34 24 25 35 25 35 35 22 36 37 36 37 37 38 39 40 39 40 40 23 26 26 23 42 43 42 43 43 22 27 27 18 44 45 44 45 45 46 47 48 47 48 48 21 49 50 49 50 50 7 23 23 107.388 109.6314 107.9887 114.7486 114.9731 117.4331 117.1729 120.7055 115.6915 110.5039 118.5501 119.447 118.5954 117.0969 116.234 118.3964 120.4472 114.8243 116.4458 112.2963 120.0861 118.5248 116.8039 106.7963 113.221 109.0653 107.4538 112.7714 107.6236 114.026 116.795 121.6045 115.806 117.5718 113.0135 117.8183 120.9059 120.4982 114.0329 108.4785 108.0674 106.8556 116.0137 107.4861 109.575 112.7782 111.8942 106.9321 112.903 106.1273 105.5722 112.1071 110.2502 107.6334 111.151 109.3796 106.0735 111.8239 111.7866 108.698 109.4406 107.4223 107.4753 113.8279 109.1639 110.8232 107.3158 108.8122 106.5916 113.1468 110.4314 112.5586 106.3106 106.5412 107.4781 123.2992 125.6786 110.9531 110.7946 109.0031 110.0915 110.4016 109.4939 106.9799 126.1801 107.1814 126.5862 111.2221 106.922 109.037 109.3421 113.3236 106.7014 112.7881 111.4152 109.4977 108.814 106.388 107.6946 103.7228 108.9741 108.6157 112.4141 112.666 110.1474 125.7653 108.5067 125.7273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 41 41 41 27 27 27 26 26 51 51 51 1 1 1 10 10 10 12 12 12 9 9 12 12 1 1 1 9 9 9 10 10 10 8 8 15 15 2 2 2 8 8 8 14 14 14 1 1 1 8 8 8 28 28 28 15 15 18 18 3 3 3 13 13 13 18 18 18 3 3 3 13 13 13 15 15 15 8 8 8 19 19 19 20 20 20 8 8 8 16 16 16 20 20 20 8 8 8 16 16 16 19 19 19 2 2 2 9 9 9 30 30 30 12 12 12 21 21 21 32 32 32 12 12 17 17 32 32 11 11 11 25 25 25 35 35 35 11 11 11 24 24 24 35 35 35 12 12 12 36 36 36 37 37 37 16 16 26 26 16 16 16 23 23 23 19 19 42 42 43 43 21 21 22 22 4 4 4 5 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 15 15 15 26 26 26 27 27 24 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 27 27 27 27 9 11 31 21 49 50 7 23 18 44 45 2 14 15 2 14 15 2 14 15 13 28 13 28 16 19 20 16 19 20 16 19 20 17 30 17 30 4 11 31 4 11 31 4 11 31 3 11 29 3 11 29 3 11 29 10 29 10 29 4 9 31 4 9 31 4 9 31 24 25 35 24 25 35 24 25 35 17 21 32 17 21 32 17 21 32 22 36 37 22 36 37 22 36 37 38 39 40 38 39 40 38 39 40 16 33 34 16 33 34 16 33 34 14 33 34 14 33 34 14 33 34 23 26 23 26 23 26 6 44 45 6 44 45 6 44 45 46 47 48 46 47 48 46 47 48 23 42 43 23 42 43 23 42 43 22 27 22 27 5 49 50 5 49 50 21 27 21 27 21 27 5 7 5 7 58.7725 -174.6844 -56.8397 0.1215 -119.8132 120.1769 179.9789 0.2866 -65.2464 175.4441 60.4358 89.3467 154.5719 -46.5395 154.0075 -140.7673 18.1213 -50.047 15.1782 174.0667 2.5484 153.1681 -152.5066 -1.8869 178.0703 60.0085 -59.7831 -42.6253 -160.687 79.5214 112.4921 -5.5696 -125.3612 -4.2092 150.4083 -163.2793 -8.6618 -47.7034 -169.5028 67.4987 90.2529 -31.5465 -154.5451 -110.8681 127.3325 4.334 122.4443 56.5596 -97.7564 56.2763 -9.6084 -163.9245 -95.9484 -161.833 43.8509 -4.3069 149.5781 -159.5432 -5.6581 -165.2438 -43.2264 78.6708 -97.4481 24.5693 146.4665 58.2004 -179.7822 -57.885 -86.894 150.0016 31.5323 -152.5687 84.3269 -34.1424 51.3898 -71.7146 169.8161 63.9148 -167.5015 -52.365 -174.3071 -45.7235 69.413 -55.8706 72.7131 -172.1504 177.1234 57.2595 -59.8441 59.4447 -60.4192 -177.5228 -62.2637 177.8724 60.7689 -50.9866 68.0383 -171.842 67.481 -173.4941 -53.3744 -174.1818 -55.1569 64.9628 89.3774 -35.0231 -150.2959 23.6438 -100.7568 143.9705 -132.5021 103.0973 -12.1754 -54.8418 69.057 -174.1485 177.1006 -59.0006 57.7939 61.9168 -174.1845 -57.39 18.5184 -164.7811 147.0361 -36.2634 -97.4474 79.2532 60.5119 178.3666 -62.7503 -175.0637 -57.209 61.6741 -58.671 59.1837 178.0668 78.9995 -43.7191 -162.7455 -45.4467 -168.1653 72.8083 -161.8058 75.4757 -43.5507 -41.6352 -163.3145 79.6299 79.2675 -42.4118 -159.4674 -165.7595 72.5612 -44.4944 0.3372 177.8386 -176.7933 0.7081 -177.5811 -60.0153 65.1556 -0.5338 117.032 -117.7971 10.8151 -166.2116 131.6696 -45.357 -110.8018 72.1715 -0.6244 179.6832 176.8639 -2.8286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 22155 NPrTT= 113214 LenC2= 18981 LenP2D= 59549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.89D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00230 0.00238 0.00460 0.00567 0.00597 0.00712 0.00892 0.01045 0.01112 0.01183 0.01279 0.01293 0.01389 0.01524 0.01607 0.01722 0.01935 0.02128 0.02200 0.02283 0.02461 0.02751 0.03062 0.03294 0.03630 0.03876 0.03928 0.04286 0.04327 0.04732 0.04759 0.04845 0.05169 0.05271 0.05342 0.05363 0.05442 0.05478 0.05569 0.05581 0.05678 0.05718 0.05893 0.05987 0.06071 0.06915 0.07451 0.07536 0.08030 0.08241 0.08264 0.09129 0.09331 0.10951 0.11374 0.11424 0.11781 0.12344 0.12908 0.13640 0.13869 0.14418 0.14596 0.14634 0.15010 0.15379 0.15552 0.15857 0.15944 0.16002 0.16006 0.16018 0.16033 0.16225 0.16686 0.16823 0.17255 0.17629 0.17754 0.18459 0.19037 0.19202 0.19441 0.20694 0.20986 0.21914 0.22195 0.23475 0.23897 0.24337 0.24498 0.25194 0.25409 0.25682 0.26068 0.26983 0.27242 0.27489 0.27645 0.27904 0.28163 0.28324 0.29131 0.29432 0.29773 0.30915 0.31208 0.31916 0.31972 0.33178 0.33254 0.33521 0.33653 0.33782 0.33860 0.34001 0.34023 0.34055 0.34083 0.34103 0.34138 0.34173 0.34233 0.34286 0.34330 0.34369 0.34410 0.34417 0.34446 0.34824 0.35154 0.35472 0.35821 0.35920 0.36139 0.38109 0.38190 0.39083 0.40597 0.42717 0.47686 0.50771 0.52861 0.53031 0.63730 0.97132 RFO step: Lambda=-5.70032005D-05. 1 2 0.00060807 0.00000077 0.00002109 0.00002107 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 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 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 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 2.88030 2.86525 2.89463 2.87420 2.93216 2.89439 2.77281 1.88031 2.80384 2.72372 2.77455 1.87742 2.34758 2.86740 2.84596 2.92769 2.84637 2.91138 2.82429 2.06891 2.81793 2.88051 2.89267 2.97837 2.95449 2.93936 2.07313 2.87611 2.07290 2.09812 2.93372 2.85581 2.10507 2.08839 2.08924 2.91938 2.92539 2.09978 2.92557 2.09437 2.08767 2.07743 2.08705 2.08363 2.57604 2.86053 2.84153 2.08986 2.09154 2.80114 2.09192 2.09422 2.08140 2.08602 2.08638 2.08988 2.08912 1.85404 1.88810 1.90323 1.99962 2.02060 2.01659 2.04479 2.11162 2.04258 1.87119 2.07726 2.09819 2.04467 2.05883 1.97187 2.10537 2.06631 2.00572 1.93704 1.94611 2.07016 2.06880 2.09489 1.85589 1.95318 1.90503 1.87925 1.97280 1.89842 1.96975 1.97994 2.11480 2.03342 2.06059 2.01910 1.95248 2.12387 2.03672 2.04010 1.92649 1.87806 1.90126 1.99496 1.86940 1.89192 1.97684 1.91567 1.85943 1.97783 1.85309 1.87301 1.94857 1.90164 1.89471 1.93616 1.90826 1.87250 1.93758 1.98580 1.83517 1.93056 1.87775 1.89087 1.95967 1.90981 1.90648 1.87745 1.92332 1.88551 1.95059 1.90291 1.94017 1.88046 1.89644 1.89144 2.17328 2.20199 1.90764 1.90853 1.92691 1.94385 1.92161 1.91840 1.84388 2.17422 1.91880 2.19007 1.97829 1.89838 1.88715 1.89823 1.92159 1.87752 1.93678 1.94843 1.91065 1.86514 1.90795 1.89373 1.83533 1.88019 1.88087 1.97864 1.97981 1.90289 2.12896 1.87489 2.27933 0.70800 2.89569 -1.33991 0.00444 -2.11086 2.12146 3.13740 -0.00182 0.08131 -2.03243 2.21678 1.57189 2.77725 -0.74882 2.74205 -2.33577 0.42134 -0.88067 0.32469 3.08180 0.03655 2.67612 -2.60404 0.03554 3.02019 0.97269 -1.12961 -0.81862 -2.86612 1.31476 1.81425 -0.23325 -2.33555 -0.04341 2.65956 -2.81218 -0.10920 -0.90958 -3.02931 1.15792 1.48102 -0.63871 -2.73467 -2.03809 2.12537 0.02941 2.18526 0.96702 -1.76193 0.95304 -0.26520 -2.99415 -1.70290 -2.92114 0.63309 0.03152 2.75428 -2.77817 -0.05540 -2.91601 -0.76982 1.31352 -1.74940 0.39679 2.48013 1.05520 -3.08179 -0.99845 -1.34564 2.74631 0.68002 -2.51586 1.57610 -0.49020 0.96247 -1.22876 2.98813 1.11193 -2.94145 -0.91887 -3.07516 -0.84536 1.17722 -0.97793 1.25188 -3.00873 -3.10443 1.09541 -0.96541 1.14533 -0.93801 -2.99884 -0.99828 -3.08163 1.14073 -0.87801 1.19887 -3.00025 1.18339 -3.02291 -0.93885 -3.01357 -0.93668 1.14738 1.53418 -0.61030 -2.64421 0.30967 -1.83481 2.41447 -2.39250 1.74620 -0.28770 -0.86449 1.26018 -2.96134 -3.06151 -0.93684 1.12482 1.17005 -2.98846 -0.92680 0.32509 -2.84440 2.55435 -0.61515 -1.68887 1.42482 0.90957 3.02340 -1.20665 3.13135 -1.03800 1.01513 -1.08964 1.02420 3.07733 1.12300 -0.95560 -3.05273 -1.07195 3.13264 1.03550 -3.12613 1.07846 -1.01868 -0.80889 -2.92567 1.31480 1.29328 -0.82350 -2.86621 -2.93835 1.22805 -0.81466 -0.00492 3.12247 -3.12264 0.00475 -3.12294 -1.07339 1.10924 -0.00571 2.04384 -2.05671 0.23857 -2.88663 2.35855 -0.76665 -1.90041 1.25758 -0.00189 -3.14082 3.12535 -0.01359 -0.00132 -0.00058 -0.00003 -0.00060 -0.00163 -0.00039 0.00011 -0.00038 -0.00032 0.00041 0.00089 -0.00013 0.00064 0.00035 -0.00028 -0.00011 -0.00032 -0.00036 0.00013 -0.00010 0.00016 0.00077 0.00060 0.00022 0.00005 0.00006 0.00033 0.00020 0.00043 0.00050 -0.00019 -0.00018 0.00037 0.00029 0.00045 0.00090 0.00001 0.00017 0.00025 0.00007 0.00058 0.00028 0.00003 0.00041 0.00082 0.00055 -0.00006 0.00012 0.00022 0.00135 0.00062 -0.00021 -0.00030 0.00026 0.00075 0.00043 0.00032 -0.00030 0.00051 0.00019 -0.00012 0.00008 0.00002 -0.00003 0.00000 -0.00076 0.00086 -0.00013 -0.00003 0.00018 -0.00004 0.00015 0.00006 -0.00010 0.00010 0.00019 -0.00007 -0.00042 0.00045 -0.00011 0.00012 -0.00005 -0.00007 -0.00006 -0.00009 0.00014 0.00074 -0.00026 0.00019 0.00000 -0.00021 -0.00069 0.00062 0.00014 -0.00001 -0.00012 -0.00064 0.00048 0.00017 0.00021 0.00011 -0.00033 -0.00015 0.00016 -0.00003 0.00001 0.00005 -0.00005 0.00007 -0.00015 0.00014 0.00005 -0.00004 -0.00007 -0.00057 -0.00027 0.00035 0.00106 -0.00019 -0.00044 0.00009 -0.00001 0.00002 0.00001 -0.00009 -0.00002 0.00004 0.00032 -0.00005 -0.00020 -0.00004 -0.00007 -0.00011 0.00024 -0.00012 0.00003 -0.00001 -0.00010 -0.00001 0.00007 0.00003 -0.00006 -0.00008 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0.00007 0.00009 -0.00010 -0.00001 0.00005 0.00002 0.00001 -0.00005 0.00005 -0.00008 0.00000 0.00008 -0.00004 0.00007 -0.00007 0.00004 0.00000 -0.00004 0.00005 0.00003 0.00017 -0.00010 0.00001 -0.00015 -0.00007 -0.00004 0.00001 0.00005 0.00000 -0.00002 -0.00003 -0.00002 0.00006 -0.00001 -0.00005 -0.00005 -0.00010 0.00006 0.00008 0.00005 0.00003 -0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00003 -0.00038 0.00008 0.00007 0.00017 -0.00005 0.00012 -0.00005 0.00002 -0.00002 0.00002 0.00003 0.00000 0.00003 0.00006 -0.00004 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00018 0.00039 -0.00010 -0.00005 -0.00007 0.00005 -0.00015 0.00010 0.00009 -0.00001 -0.00007 -0.00004 0.00005 0.00003 -0.00001 0.00001 -0.00004 0.00006 -0.00007 0.00001 0.00075 0.00075 0.00073 0.00003 0.00003 0.00004 0.00004 -0.00005 -0.00445 -0.00420 -0.00423 -0.00035 -0.00036 -0.00044 -0.00040 -0.00042 -0.00049 -0.00030 -0.00031 -0.00039 0.00026 0.00035 0.00009 0.00019 0.00049 0.00057 0.00062 0.00039 0.00046 0.00052 0.00055 0.00062 0.00068 0.00002 0.00008 0.00008 0.00015 0.00027 0.00033 0.00017 0.00033 0.00039 0.00023 0.00026 0.00033 0.00017 0.00001 0.00009 -0.00008 0.00000 0.00008 -0.00009 -0.00012 -0.00004 -0.00021 -0.00019 -0.00001 -0.00019 -0.00001 0.00000 -0.00007 0.00011 0.00006 0.00000 0.00017 0.00006 0.00000 0.00017 -0.00053 -0.00050 -0.00073 -0.00052 -0.00050 -0.00073 -0.00053 -0.00051 -0.00074 -0.00018 -0.00019 -0.00019 -0.00017 -0.00018 -0.00018 -0.00042 -0.00043 -0.00043 0.00022 0.00021 0.00020 0.00020 0.00019 0.00019 0.00035 0.00034 0.00033 -0.00002 0.00002 -0.00001 0.00015 0.00019 0.00017 -0.00007 -0.00003 -0.00005 0.00020 0.00018 0.00020 0.00019 0.00017 0.00020 0.00011 0.00009 0.00012 -0.00013 -0.00010 -0.00016 -0.00011 -0.00009 -0.00015 -0.00008 -0.00006 -0.00011 0.00008 0.00007 0.00010 0.00008 0.00006 0.00004 0.00049 0.00020 0.00003 0.00043 0.00014 -0.00003 0.00064 0.00035 0.00017 0.00011 0.00007 0.00019 0.00042 0.00038 0.00050 0.00032 0.00028 0.00040 -0.00013 -0.00008 -0.00012 -0.00012 -0.00007 -0.00011 -0.00008 -0.00003 -0.00007 0.00002 -0.00004 0.00003 -0.00003 0.00001 0.00005 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00006 -0.00004 0.00003 -0.00002 0.00004 0.00004 -0.00005 -0.00001 -0.00011 2.88028 2.86521 2.89467 2.87419 2.93203 2.89436 2.77279 1.88026 2.80388 2.72372 2.77471 1.87740 2.34761 2.86749 2.84602 2.92774 2.84637 2.91138 2.82424 2.06891 2.81789 2.88058 2.89256 2.97842 2.95443 2.93938 2.07314 2.87611 2.07292 2.09818 2.93372 2.85580 2.10509 2.08840 2.08927 2.91916 2.92544 2.09982 2.92559 2.09438 2.08770 2.07743 2.08706 2.08367 2.57607 2.86054 2.84152 2.08986 2.09156 2.80121 2.09192 2.09429 2.08143 2.08602 2.08641 2.08990 2.08914 1.85403 1.88817 1.90361 1.99948 2.02061 2.01666 2.04489 2.11153 2.04257 1.87124 2.07728 2.09820 2.04462 2.05888 1.97178 2.10537 2.06639 2.00569 1.93711 1.94604 2.07019 2.06880 2.09485 1.85594 1.95321 1.90520 1.87915 1.97280 1.89828 1.96968 1.97990 2.11482 2.03347 2.06059 2.01909 1.95245 2.12385 2.03678 2.04008 1.92644 1.87801 1.90116 1.99502 1.86948 1.89197 1.97687 1.91564 1.85946 1.97782 1.85306 1.87301 1.94859 1.90164 1.89473 1.93617 1.90823 1.87246 1.93720 1.98588 1.83524 1.93073 1.87770 1.89098 1.95962 1.90984 1.90645 1.87747 1.92335 1.88551 1.95062 1.90298 1.94013 1.88045 1.89643 1.89141 2.17326 2.20200 1.90765 1.90852 1.92691 1.94387 1.92158 1.91840 1.84390 2.17419 1.91883 2.19007 1.97830 1.89820 1.88754 1.89813 1.92154 1.87745 1.93682 1.94827 1.91075 1.86523 1.90794 1.89366 1.83529 1.88024 1.88090 1.97863 1.97982 1.90286 2.12902 1.87482 2.27934 0.70875 2.89644 -1.33918 0.00447 -2.11082 2.12150 3.13743 -0.00186 0.07686 -2.03664 2.21255 1.57154 2.77689 -0.74926 2.74165 -2.33619 0.42085 -0.88097 0.32438 3.08141 0.03681 2.67648 -2.60394 0.03572 3.02068 0.97326 -1.12899 -0.81823 -2.86566 1.31528 1.81479 -0.23263 -2.33488 -0.04339 2.65964 -2.81209 -0.10906 -0.90931 -3.02898 1.15809 1.48135 -0.63832 -2.73444 -2.03782 2.12569 0.02957 2.18527 0.96710 -1.76201 0.95305 -0.26512 -2.99423 -1.70302 -2.92119 0.63288 0.03132 2.75427 -2.77835 -0.05541 -2.91602 -0.76988 1.31363 -1.74934 0.39679 2.48030 1.05526 -3.08179 -0.99828 -1.34617 2.74581 0.67929 -2.51638 1.57560 -0.49093 0.96194 -1.22927 2.98739 1.11174 -2.94164 -0.91906 -3.07534 -0.84554 1.17704 -0.97835 1.25145 -3.00916 -3.10421 1.09562 -0.96521 1.14553 -0.93782 -2.99865 -0.99794 -3.08129 1.14106 -0.87804 1.19889 -3.00025 1.18354 -3.02272 -0.93868 -3.01364 -0.93671 1.14733 1.53438 -0.61012 -2.64401 0.30987 -1.83464 2.41466 -2.39239 1.74629 -0.28759 -0.86461 1.26008 -2.96150 -3.06162 -0.93693 1.12468 1.16997 -2.98852 -0.92692 0.32517 -2.84434 2.55445 -0.61506 -1.68881 1.42486 0.91007 3.02361 -1.20662 3.13178 -1.03786 1.01509 -1.08900 1.02454 3.07750 1.12311 -0.95553 -3.05255 -1.07153 3.13302 1.03600 -3.12581 1.07873 -1.01828 -0.80902 -2.92575 1.31468 1.29316 -0.82357 -2.86632 -2.93844 1.22802 -0.81473 -0.00490 3.12244 -3.12261 0.00472 -3.12293 -1.07334 1.10923 -0.00571 2.04388 -2.05673 0.23856 -2.88657 2.35851 -0.76662 -1.90043 1.25762 -0.00184 -3.14087 3.12533 -0.01369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001631 0.000313 0.005845 0.000608 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.044039e-07 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 24 24 25 25 25 26 26 8 10 9 14 11 13 15 41 26 27 24 51 27 9 10 12 14 15 13 28 13 15 18 16 19 20 29 17 30 31 17 21 32 33 34 24 25 35 22 36 37 38 39 40 23 26 23 42 43 27 44 45 46 47 48 49 50 1.5242 1.5162 1.5318 1.521 1.5516 1.5316 1.4673 0.995 1.4837 1.4413 1.4682 0.9935 1.2423 1.5174 1.506 1.5493 1.5062 1.5406 1.4945 1.0948 1.4912 1.5243 1.5307 1.5761 1.5634 1.5554 1.0971 1.522 1.0969 1.1103 1.5525 1.5112 1.114 1.1051 1.1056 1.5449 1.5481 1.1112 1.5481 1.1083 1.1047 1.0993 1.1044 1.1026 1.3632 1.5137 1.5037 1.1059 1.1068 1.4823 1.107 1.1082 1.1014 1.1039 1.1041 1.1059 1.1055 -DE/DX = -0.0013|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0016|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0009|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0008|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0008|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0014|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = 0.0004|-DE/DX = 0.0003 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 15 26 24 1 1 9 9 10 2 2 8 8 14 1 1 8 8 13 3 3 13 13 15 8 8 8 16 16 19 3 3 10 10 11 2 2 9 9 17 4 4 4 9 9 11 12 12 12 17 17 21 14 14 14 16 16 33 11 11 11 24 24 25 12 12 12 22 22 36 12 12 12 38 38 39 16 16 23 19 19 19 23 23 42 21 21 22 6 6 6 18 18 44 18 18 18 46 46 47 5 5 5 21 21 49 5 5 7 4 5 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 41 27 51 9 12 10 12 12 8 15 14 15 15 13 28 13 28 28 15 18 15 18 18 16 19 20 19 20 20 10 29 11 29 29 17 30 17 30 30 9 11 31 11 31 31 17 21 32 21 32 32 16 33 34 33 34 34 24 25 35 25 35 35 22 36 37 36 37 37 38 39 40 39 40 40 23 26 26 23 42 43 42 43 43 22 27 27 18 44 45 44 45 45 46 47 48 47 48 48 21 49 50 49 50 50 7 23 23 106.2287 108.1804 109.0473 114.5696 115.7721 115.5423 117.1581 120.9871 117.0311 107.2111 119.0183 120.2176 117.151 117.9624 112.9798 120.6288 118.3906 114.9195 110.9844 111.5036 118.6112 118.5336 120.0281 106.3348 111.909 109.1505 107.6731 113.0329 108.7717 112.8583 113.4423 121.1694 116.5063 118.063 115.686 111.869 121.6888 116.6952 116.8889 110.3799 107.6049 108.9341 114.303 107.1089 108.3988 113.2647 109.7596 106.5374 113.3216 106.174 107.3158 111.6446 108.9558 108.5588 110.934 109.335 107.2863 111.0153 113.778 105.1476 110.6132 107.5873 108.3387 112.2807 109.4243 109.2331 107.5697 110.1981 108.0316 111.7607 109.0288 111.1635 107.7425 108.6579 108.3714 124.5199 126.1646 109.2997 109.3506 110.404 111.3747 110.1003 109.916 105.6465 124.5734 109.9392 125.4819 113.3477 108.7694 108.1259 108.7606 110.0989 107.5741 110.9693 111.6366 109.4725 106.8645 109.3174 108.5029 105.1564 107.7269 107.766 113.3676 113.4348 109.0277 121.9806 107.4232 130.596 -DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0009|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0011|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0011|-DE/DX = 0.0007|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004 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 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 41 41 41 27 27 27 26 26 51 51 51 1 1 1 10 10 10 12 12 12 9 9 12 12 1 1 1 9 9 9 10 10 10 8 8 15 15 2 2 2 8 8 8 14 14 14 1 1 1 8 8 8 28 28 28 15 15 18 18 3 3 3 13 13 13 18 18 18 3 3 3 13 13 13 15 15 15 8 8 8 19 19 19 20 20 20 8 8 8 16 16 16 20 20 20 8 8 8 16 16 16 19 19 19 2 2 2 9 9 9 30 30 30 12 12 12 21 21 21 32 32 32 12 12 17 17 32 32 11 11 11 25 25 25 35 35 35 11 11 11 24 24 24 35 35 35 12 12 12 36 36 36 37 37 37 16 16 26 26 16 16 16 23 23 23 19 19 42 42 43 43 21 21 22 4 4 4 5 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 15 15 15 26 26 26 27 27 24 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 27 27 27 9 11 31 21 49 50 7 23 18 44 45 2 14 15 2 14 15 2 14 15 13 28 13 28 16 19 20 16 19 20 16 19 20 17 30 17 30 4 11 31 4 11 31 4 11 31 3 11 29 3 11 29 3 11 29 10 29 10 29 4 9 31 4 9 31 4 9 31 24 25 35 24 25 35 24 25 35 17 21 32 17 21 32 17 21 32 22 36 37 22 36 37 22 36 37 38 39 40 38 39 40 38 39 40 16 33 34 16 33 34 16 33 34 14 33 34 14 33 34 14 33 34 23 26 23 26 23 26 6 44 45 6 44 45 6 44 45 46 47 48 46 47 48 46 47 48 23 42 43 23 42 43 23 42 43 22 27 22 27 5 49 50 5 49 50 21 27 21 27 21 27 5 7 5 40.5657 165.9106 -76.7713 0.2545 -120.9433 121.5507 179.7596 -0.1041 4.6589 -116.4499 127.012 90.0627 159.125 -42.9042 157.1078 -133.8299 24.1409 -50.4587 18.6036 176.5744 2.0944 153.3307 -149.2003 2.036 173.0444 55.7313 -64.7217 -46.9036 -164.2167 75.3304 103.9487 -13.3643 -133.8173 -2.4873 152.3816 -161.1258 -6.2569 -52.1149 -173.5666 66.3438 84.8562 -36.5955 -156.6851 -116.7738 121.7745 1.6849 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0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 0 352.20979999999975 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-0.08006 0.06653 -0.07968 -0.01798 0.03067 -0.27610 0.23317 0.17928 -0.28227 0.27511 -0.51496 -0.07371 0.29546 -0.13961 0.61418 -1.00609 -0.43424 -0.45871 1.19861 0.04087 0.38784 -0.17799 -0.28933 -0.21488 -0.06220 0.08359 0.29771 -0.06962 -0.36038 0.29770 -0.09755 -0.48664 0.20626 -0.72845 -0.25108 -0.86925 -0.18601 0.42244 0.09263 -0.16767 0.17686 0.17465 -0.22539 -0.05861 0.29292 0.16904 0.00517 -0.03704 0.30817 -0.21438 -0.55194 -0.07646 0.23075 -0.23837 -0.05692 0.03732 -0.23888 -0.07570 0.07253 -0.02694 -0.16298 0.11541 0.07659 0.03554 -0.01731 -0.15714 0.21580 -0.02365 -0.25206 0.06892 -0.00692 0.00017 0.01635 0.00991 -0.00642 -0.00873 0.00102 -0.03578 -0.01310 0.02103 0.00538 -0.00368 -0.02755 0.00654 0.01252 0.02758 0.01000 0.01992 -0.01096 -0.00025 -0.00616 -0.05289 -0.02463 -0.01261 0.03099 -0.00006 -0.01163 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 1 3.4336 1.5620 -1.3371 4.0022 -211.7538 -150.5802 -165.8121 -7.5164 1.2139 -13.1219 -35.7051 25.4685 10.2366 -7.5164 1.2139 -13.1219 352.0839 7.2611 -11.0485 -39.9034 -23.8337 -90.9089 -42.2421 -12.2968 3.3494 -44.2509 -13608.7543 -1728.1698 -1243.4696 -247.8625 230.0280 -84.4195 -57.9855 -128.5214 -32.3866 -2240.5905 -2149.0584 -505.4077 -184.3884 -38.7759 -64.1035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.20979999999975 AuxInfo=1/0/N:25,20,22,19,17,24,26,18,23,21,16,14,13,10,27,15,12,11,9,8,6,7,4,5,2,3,1/CRV:9.3,10.3,15.3,22.1/rA:51OOOOOOO1CCCCCCCCCCCCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s1s8;s3;s8;s3s10s11;s2s9;s4s9s11;s12;s14s16;s11;s12;s12;s16;s19;s21s22;s6s18;s18;s5s21;s5s7s23;s10;s13;s14;s15;s16;s17;s17;s18;s19;s19;s20;s20;s20;s4;s22;s22;s24;s24;s25;s25;s25;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4711064 0.1045460 0.1008261 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= 301 301 301 301 301 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 22155 NPrTT= 113214 LenC2= 18933 LenP2D= 59357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.78D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 299 300 301 302 302 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1300.81738879753 -1300.79408847732 0.023300320203 -1301.13792199440 -0.343833517072 -1300.92385493025 0.214067064144 -1301.25476116054 -0.330906230291 -1301.28455259297 -0.029791432432 -1301.28602248133 -0.001469888351 -1301.28625519821 -0.000232716887 -1301.28626539474 -0.000010196527 -1301.28665624471 -0.000390849974 -1301.28666931898 -0.000013074271 -1301.28666431196 0.000005007023 -1301.28667114079 -0.000006828831 -1301.28667145471 -0.000000313916 -1301.28667146291 -0.000000008197 -1301.28667146341 -0.000000000502 -1301.28667146342 -0.000000000009 -1301.28667146357 -0.000000000157 -1301.28667146 18 1.297295320656e+03 -8.520208320928e+03 3.181973959638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 402653184 MDV= 402445427 LenX= 402445427 LenY= 402343862 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. 1.35087663e+00 6.14535324e-01 -5.26061284e-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 8 8 8 8 8 8 8 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 0.011076656 -0.042621448 -0.045797205 0.014717285 -0.007648104 -0.065532303 -0.029054942 0.038360840 0.054679268 0.017474010 -0.016990622 -0.003616906 -0.030758314 0.035166912 0.005382512 0.005115806 0.019349435 0.022842100 -0.044745687 -0.017423906 0.008556936 -0.004857552 0.026855593 0.013879713 -0.016129306 -0.017147395 0.039816578 0.013844415 0.029532430 0.017688152 0.009426823 -0.014589461 -0.018883079 -0.008756084 0.005914452 0.000440168 -0.010793390 -0.022534755 -0.022409158 -0.014339497 0.000614907 0.025318588 -0.013132549 0.002793951 -0.004844608 0.000355993 -0.002449199 -0.003953043 -0.009055252 0.004446654 0.009420239 0.028277555 -0.003423188 -0.019419888 0.005643686 0.004018786 0.003120043 0.001542916 0.001417513 -0.002071640 0.045056750 -0.000169680 -0.010492930 0.004707150 -0.002990684 -0.004826158 -0.005804366 -0.010118100 0.003586124 0.007836209 -0.013957428 -0.003554967 0.009760830 -0.001457183 0.003926225 0.007805921 0.010851951 -0.003259630 0.017980438 -0.027877672 -0.002938827 -0.007089679 -0.005217912 0.004844802 0.005022393 -0.004739976 0.007038217 0.013032786 0.007916126 -0.001164178 0.000057867 0.013967537 0.005345827 0.005965718 -0.000341202 0.006402649 -0.000724685 -0.001627971 -0.005970131 -0.003661554 0.005214108 0.004215397 -0.002664197 0.000495566 0.006038537 0.002513796 0.002484713 0.006083101 0.003678965 -0.004184230 -0.003516726 0.005379500 0.005003050 -0.002560065 0.001769446 -0.005398230 0.001413904 -0.007507678 0.000942583 0.002340468 -0.007738609 0.006487979 -0.015652870 -0.004707453 -0.003526021 0.003240977 -0.004633623 -0.004686749 -0.004494909 0.004170649 -0.000452225 0.002875890 0.000121548 -0.002407156 -0.014249937 -0.004319180 0.000970111 -0.004337738 -0.002663711 -0.004230379 -0.002803568 0.006528341 -0.002247501 0.004178969 0.001653616 0.007409459 0.005040532 -0.000325675 0.007344932 -0.004945000 -0.017054086 0.002898789 0.003579546 0.065532303 0.015199807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1301.32411075571 -1301.33644772129 -0.012336965578 -1301.33605818164 0.000389539643 -1301.33673000435 -0.000671822710 -1301.33674605462 -0.000016050264 -1301.33676300537 -0.000016950750 -1301.33704931365 -0.000286308284 -1301.33705838838 -0.000009074723 -1301.33704965990 0.000008728473 -1301.33706000411 -0.000010344213 -1301.33706041646 -0.000000412349 -1301.33706042111 -0.000000004643 -1301.33706042183 -0.000000000726 -1301.33706042190 -0.000000000069 -1301.33706042181 0.000000000090 -1301.33706042 15 1.295374676877e+03 -8.465460255252e+03 3.155884357766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 402653184 MDV= 402445427 LenX= 402445427 LenY= 402343862 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 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2.917346 2.839794 2.855742 2.803150 2.891467 2.721091 2.853907 2.813958 2.735489 3.012389 2.954117 2.989998 2.918076 2.960986 2.889437 2.862064 2.934469 2.904489 2.859675 2.813527 2.723071 2.968323 2.796543 2.963521 2.921724 2.888515 2.710923 2.707626 2.770723 2.709826 2.854467 2.798195 2.843984 2.921704 2.900270 2.896056 3.100810 2.919384 2.887186 2.859311 2.833501 2.944846 3.260710 2.980099 3.123839 3.134770 3.216423 3.101681 3.372760 3.153210 3.537462 5.061237 4.926717 5.259545 4.933061 5.304469 5.205223 5.136160 57.420189 57.417710 57.415750 57.409396 57.409945 57.400940 57.403577 57.403191 57.405951 57.398068 57.407895 57.392460 57.388056 57.379720 57.380490 57.403931 57.403284 57.392929 57.401742 57.400175 105.848200 105.848224 105.843104 105.846348 105.844884 105.840560 105.839310 1.295374676877D+03 PT14483.400S Sat Jul 1 02:04:35 2017 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 1.13258 0.85895 0.96793 0.96817 1.28656 1.07929 1.00678 0.40287 0.28767 0.23335 1.13255 0.85903 0.96234 0.96887 1.28780 1.09319 1.00184 0.42019 0.27924 0.26830 1.13256 0.85900 0.96499 0.96321 1.26184 1.01485 1.10188 0.39387 0.25189 0.31403 1.13228 0.85946 0.94206 0.91631 1.26491 1.22885 0.97257 0.47061 0.40764 0.20582 1.13232 0.85933 0.95221 0.86583 1.11099 1.07211 1.27006 0.27469 0.20471 0.44446 1.13228 0.85952 0.94439 0.88929 1.02968 1.25745 1.18143 0.22522 0.46323 0.42148 1.13247 0.85920 0.97441 0.84354 1.16622 1.20907 1.02389 0.27158 0.37201 0.35840 1.17438 0.81358 0.74464 0.63477 0.89977 0.77784 0.86628 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0.81365 0.75145 0.41469 0.92328 0.92442 0.76663 -0.07747 -0.11230 0.21272 1.17417 0.81414 0.72163 0.64621 0.87905 0.88659 0.94682 0.10417 0.14127 0.23651 1.17425 0.81375 0.74839 0.44383 0.91124 0.93758 0.79644 -0.03920 0.00846 0.21575 1.17435 0.81415 0.74286 0.63320 0.92657 0.83993 0.84691 0.21970 0.10940 0.14643 1.17421 0.81430 0.72358 0.69867 0.90512 0.90768 0.91110 0.19663 0.22180 0.16355 1.17424 0.81410 0.74457 0.64923 0.73242 0.95052 0.97848 0.07612 0.12103 0.21904 1.17447 0.81381 0.80256 0.18525 0.93492 0.81009 0.77034 0.13798 0.09348 0.15333 0.52363 0.22457 0.52002 0.23380 0.52596 0.23391 0.52612 0.25202 0.51526 0.21210 0.51285 0.22011 0.51890 0.26095 0.51524 0.24466 0.51990 0.26430 0.51670 0.23046 0.51374 0.21187 0.51204 0.23825 0.51609 0.24837 0.49006 0.13764 0.51233 0.23211 0.51510 0.22930 0.52014 0.24821 0.52482 0.26218 0.51118 0.24269 0.51401 0.25454 0.51612 0.27712 0.51383 0.23870 0.51434 0.23976 0.50020 0.15958 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 O O O O O O O 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 -0.224147 -0.273340 -0.258121 -0.400526 -0.186709 -0.403972 -0.210786 0.194128 0.323777 -0.202744 0.396085 0.279660 -0.269838 -0.221673 -0.425469 -0.231849 -0.533278 -0.135228 -0.536706 -0.854870 0.208608 -0.550560 -0.010505 -0.453497 -0.716646 -0.459763 0.123766 0.251800 0.246173 0.240126 0.221861 0.272641 0.267036 0.220149 0.240100 0.215796 0.252841 0.274394 0.249709 0.235538 0.372295 0.255557 0.255604 0.231652 0.212995 0.246127 0.231456 0.206760 0.247471 0.245898 0.340223 0.00000 -18.76184 -18.75007 -10.02779 -9.99698 -9.99547 -9.99149 -9.98953 -9.98742 -9.98654 -9.98525 -9.98069 -9.95046 -9.95036 -9.95024 -9.94624 -9.93834 -9.93831 -9.93095 -9.92307 -9.91936 -9.89245 -9.89117 -1.00475 -1.00384 -0.99031 -0.97980 -0.94338 -0.94329 -0.91945 -0.81410 -0.75535 -0.74603 -0.73933 -0.71628 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0.26627 0.27195 0.27566 0.28061 0.28801 0.28963 0.29669 0.30088 0.30447 0.30930 0.31757 0.31993 0.32698 0.33650 0.33944 0.34374 0.35009 0.35626 0.35808 0.36490 0.36967 0.37708 0.38088 0.38633 0.39090 0.39408 0.40358 0.40691 0.40844 0.42083 0.42853 0.43604 0.44277 0.44562 0.45748 0.46304 0.46340 0.47784 0.48837 0.49695 0.50031 0.50723 0.50977 0.51937 0.52507 0.52762 0.54539 0.55165 0.56445 0.56747 0.57609 0.58157 0.59599 0.60419 0.62402 0.63017 0.64980 0.66312 0.66529 0.69170 0.70561 0.71239 0.71738 0.74407 0.76201 0.76738 0.77860 0.78217 0.78740 0.80483 0.80832 0.82390 0.83420 0.83468 0.85102 0.85951 0.86416 0.87311 0.88358 0.89978 0.90906 0.91487 0.93042 0.93858 0.94167 0.95338 0.96033 0.96674 0.97606 0.98252 0.99362 0.99631 1.01235 1.01552 1.03194 1.04135 1.06208 1.06529 1.07890 1.08408 1.09463 1.09558 1.09760 1.11694 1.12304 1.13765 1.14537 1.16614 1.16803 1.17141 1.19408 1.19631 1.21475 1.22078 1.23731 1.24354 1.26240 1.27704 1.30197 1.33393 1.35940 1.37701 1.39652 1.42193 1.43880 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1.17419 0.81420 0.71688 0.75834 0.92848 0.93827 0.86112 0.22368 0.26794 0.15206 1.17440 0.81374 0.75119 0.45860 0.91184 0.90990 0.75066 -0.09990 -0.10450 0.20973 1.17421 0.81415 0.71925 0.67682 0.87355 0.87631 0.94057 0.10665 0.13856 0.23365 1.17433 0.81382 0.74611 0.48016 0.89184 0.92491 0.79153 -0.06118 -0.01414 0.23092 1.17441 0.81419 0.74073 0.62878 0.88707 0.81209 0.88217 0.15443 0.09204 0.14917 1.17422 0.81432 0.72251 0.70705 0.89483 0.89974 0.91961 0.17711 0.19943 0.18838 1.17435 0.81412 0.74161 0.67893 0.71863 0.92673 0.96938 0.07481 0.12751 0.21848 1.17463 0.81381 0.80066 0.25772 0.91824 0.78365 0.74800 0.12857 0.09393 0.16306 0.51730 0.23261 0.51381 0.24295 0.51642 0.23937 0.51421 0.25267 0.50973 0.21470 0.50843 0.23245 0.51289 0.26314 0.51323 0.26156 0.51581 0.27698 0.51249 0.22864 0.50844 0.21186 0.50912 0.24816 0.51275 0.25650 0.47593 0.14940 0.50844 0.23931 0.51034 0.23501 0.51635 0.27895 0.51641 0.27408 0.50553 0.22974 0.50979 0.26765 0.51057 0.28176 0.50845 0.24619 0.50908 0.24865 0.47614 0.16055 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 O O O O O O O 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 -0.252508 -0.319008 -0.329478 -0.433868 -0.223478 -0.456184 -0.211985 0.230767 0.294989 -0.197018 0.459784 0.273041 -0.257497 -0.217441 -0.357793 -0.251747 -0.497966 -0.234427 -0.531745 -0.835150 0.224345 -0.553724 0.021684 -0.335072 -0.697212 -0.444534 0.117733 0.250090 0.243243 0.244207 0.233118 0.275573 0.259124 0.223973 0.225208 0.207217 0.258874 0.279698 0.242719 0.230753 0.374665 0.252254 0.254650 0.204705 0.209512 0.264729 0.222563 0.207677 0.245364 0.242267 0.363308 0.00000 1.50278138e+00 -3.35022598e-02 1.24722467e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8197 -0.0852 0.3170 3.8338 -210.7983 -158.2124 -161.1474 -12.4937 7.7648 -11.4322 -34.0789 18.5069 15.5720 -12.4937 7.7648 -11.4322 400.4272 -6.4066 20.0383 -59.9107 -42.7011 -53.1164 -18.4538 -13.0970 4.0030 -37.1092 -13783.4356 -1779.0474 -1240.1774 -315.3776 393.0317 -175.3361 -91.4174 -17.8080 -14.8575 -2337.4529 -2109.0858 -508.1786 -153.3253 -34.9068 -58.5806 0 -1301.3370604 6.857E-9 6.391E-4 -25.3368312,13.7594502,11.577381,-9.2887952,5.7729468,-8.4995826 C01 [X(C20H24O7)] 1.5027814 -0.0335023 0.1247225 @ -0.000431746 0.001928182 0.000608479 -0.001335231 -0.000257405 0.000685126 0.001392311 -0.001108866 -0.001483331 -0.000689140 -0.000141893 -0.000778198 0.000706225 0.000404646 -0.000127520 -0.001249961 0.000638400 -0.000376592 -0.000575564 -0.000258368 0.000185593 -0.000065365 -0.001682363 -0.000007844 0.001811981 0.000816840 -0.000435359 -0.000182004 -0.000750413 -0.000287524 -0.001049434 0.001382373 0.002982800 0.000331366 -0.000107656 -0.000197283 -0.001034416 0.000196020 -0.000679386 0.000615305 -0.000933659 -0.001104096 -0.000298260 -0.000332893 -0.000271440 -0.000795049 0.000098624 -0.000385065 0.000225285 -0.000679738 0.000473442 0.000140410 -0.000876081 -0.001423752 0.000017380 0.000747466 0.000131673 0.000391423 -0.000292587 0.000444152 0.001148326 0.000556561 -0.000217231 -0.000241728 0.000270567 0.000066395 0.000848733 -0.000925200 -0.000068139 0.000918893 -0.000544933 -0.000573323 -0.000971845 -0.000176554 -0.000989508 -0.001124996 -0.000506660 0.000109641 -0.001144733 0.000019404 0.000016919 0.000052472 -0.000054423 -0.000147947 0.000262097 0.000001377 0.000345401 0.000056461 0.000465478 0.000124651 -0.000059759 0.000553226 0.000651560 0.000228861 -0.000036406 0.000303581 -0.000020691 0.000138811 -0.000318536 -0.000344487 0.000397881 0.000120121 0.000396405 0.000343795 0.000258982 0.000134613 -0.000182057 0.000080635 0.000090479 -0.000549978 -0.000197337 0.000142976 0.000086603 -0.000242067 -0.000002480 0.000022998 -0.000230775 -0.000382032 0.000141715 -0.000063759 0.000304910 0.000253863 0.000346423 -0.000007242 -0.000018647 0.000153171 0.000019979 -0.000195410 -0.000168547 0.000539548 0.000131246 0.000342068 -0.000283982 0.000566643 0.000436101 0.000221512 0.000292845 0.000392258 -0.000055109 -0.000226437 0.001051792 0.000748755 -0.000548107 0.000134681 0.000300603 0.000420365 0.000160689 -0.000008600 0.000405233 -0.000091988 0.000306543 0.000105573 0.000260213 352.20979999999975 AuxInfo=1/0/N:25,20,22,19,17,24,26,18,23,21,16,14,13,10,27,15,12,11,9,8,6,7,4,5,2,3,1/CRV:9.3,10.3,15.3,22.1/rA:51OOOOOOO1CCCCCCCCCCCCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s1s8;s3;s8;s3s10s11;s2s9;s4s9s11;s12;s14s16;s11;s12;s12;s16;s19;s21s22;s6s18;s18;s5s21;s5s7s23;s10;s13;s14;s15;s16;s17;s17;s18;s19;s19;s20;s20;s20;s4;s22;s22;s24;s24;s25;s25;s25;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000126556 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H24O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.20979999999975 0 1 AuxInfo=1/0/N:25,20,22,19,17,24,26,18,23,21,16,14,13,10,27,15,12,11,9,8,6,7,4,5,2,3,1/CRV:9.3,10.3,15.3,22.1/rA:51OOOOOOO1CCCCCCCCCCCCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s1s8;s3;s8;s3s10s11;s2s9;s4s9s11;s12;s14s16;s11;s12;s12;s16;s19;s21s22;s6s18;s18;s5s21;s5s7s23;s10;s13;s14;s15;s16;s17;s17;s18;s19;s19;s20;s20;s20;s4;s22;s22;s24;s24;s25;s25;s25;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16181.inp" -scrdir="/scratch/" chk=000126556-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 000126556 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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| 0.002850 0.000645 0.141794 0.024046 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.941665e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2712.8641735285 318 744 318 100 100 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 51 51 51 1.00e+00 60 F C20H24O7 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 0 352.20979999999975 AuxInfo=1/0/N:25,20,22,19,17,24,26,18,23,21,16,14,13,10,27,15,12,11,9,8,6,7,4,5,2,3,1/CRV:9.3,10.3,15.3,22.1/rA:51OOOOOOO1CCCCCCCCCCCCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s1s8;s3;s8;s3s10s11;s2s9;s4s9s11;s12;s14s16;s11;s12;s12;s16;s19;s21s22;s6s18;s18;s5s21;s5s7s23;s10;s13;s14;s15;s16;s17;s17;s18;s19;s19;s20;s20;s20;s4;s22;s22;s24;s24;s25;s25;s25;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4711064 0.1045460 0.1008261 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= 22155 NPrTT= 113214 LenC2= 18933 LenP2D= 59357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.78D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 300 300 301 302 302 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1300.89969662769 -1301.03444613933 -0.134749511643 -1301.12450581621 -0.090059676880 -1300.26001203955 0.864493776666 -1301.26211382687 -1.002101787324 -1301.31344151524 -0.051327688375 -1301.33596298882 -0.022521473578 -1301.33691775822 -0.000954769396 -1301.33698283086 -0.000065072637 -1301.33701562409 -0.000032793232 -1301.33712782578 -0.000112201694 -1301.33714089534 -0.000013069559 -1301.33713542510 0.000005470243 -1301.33714170131 -0.000006276209 -1301.33714188351 -0.000000182200 -1301.33714188673 -0.000000003218 -1301.33714188728 -0.000000000557 -1301.33714188742 -0.000000000137 -1301.33714188749 -0.000000000070 -1301.33714189 19 1.295374276697e+03 -8.465459600979e+03 3.155884008865e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326368 IEndB= 326368 NGot= 402653184 MDV= 402444899 LenX= 402444899 LenY= 402343334 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652352 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= 750000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 3.05D+02 9.12D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.55D+02 3.59D+00. 153 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 4.69D-01 1.18D-01. 153 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 3.40D-04 1.26D-03. 109 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 4.23D-08 1.28D-05. 8 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 3.73D-12 1.62D-07. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 2.95D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 732 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.153 -7.566 209.339 -6.078 8.862 173.685 412.242 -36.193 426.107 -21.165 10.303 338.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14029.400S Sat Jul 1 03:03:35 2017 -18.80742 -18.80524 -18.80510 -18.79934 -18.77426 -18.76184 -18.75007 -10.02780 -9.99700 -9.99549 -9.99148 -9.98953 -9.98741 -9.98654 -9.98526 -9.98068 -9.95047 -9.95035 -9.95023 -9.94624 -9.93833 -9.93830 -9.93094 -9.92307 -9.91937 -9.89245 -9.89120 -1.00475 -1.00384 -0.99031 -0.97980 -0.94338 -0.94330 -0.91946 -0.81409 -0.75535 -0.74603 -0.73933 -0.71629 -0.69441 -0.68795 -0.66756 -0.65464 -0.64074 -0.61452 -0.60554 -0.60440 -0.58786 -0.56415 -0.55335 -0.53848 -0.51739 -0.50476 -0.50227 -0.48398 -0.48085 -0.46507 -0.45678 -0.45295 -0.44628 -0.44300 -0.43958 -0.43089 -0.42427 -0.41823 -0.40605 -0.40044 -0.39595 -0.38837 -0.38442 -0.38282 -0.37379 -0.37311 -0.37117 -0.36724 -0.36335 -0.36073 -0.35525 -0.34836 -0.34208 -0.33653 -0.33192 -0.32852 -0.32472 -0.31563 -0.31189 -0.30798 -0.30021 -0.29431 -0.28822 -0.28036 -0.26556 -0.26021 -0.25678 -0.25317 -0.24478 -0.24169 -0.23042 -0.22697 -0.21302 -0.08917 -0.04250 -0.03271 -0.01118 0.00285 0.01423 0.02469 0.04391 0.04942 0.05823 0.06313 0.06675 0.06930 0.07943 0.08061 0.08189 0.08541 0.09445 0.09593 0.10499 0.10921 0.11504 0.12072 0.12426 0.12614 0.12720 0.12965 0.13244 0.13711 0.14094 0.14358 0.14987 0.15270 0.15775 0.16172 0.16345 0.16625 0.16805 0.17438 0.17808 0.18357 0.18878 0.19080 0.19895 0.20344 0.20429 0.20895 0.21400 0.22297 0.22412 0.23006 0.23531 0.24155 0.24760 0.24980 0.25774 0.26627 0.27194 0.27566 0.28059 0.28800 0.28963 0.29668 0.30087 0.30445 0.30930 0.31757 0.31992 0.32697 0.33649 0.33943 0.34373 0.35009 0.35626 0.35808 0.36490 0.36965 0.37707 0.38087 0.38632 0.39088 0.39406 0.40357 0.40691 0.40839 0.42076 0.42852 0.43603 0.44274 0.44561 0.45745 0.46302 0.46332 0.47783 0.48837 0.49696 0.50032 0.50725 0.50980 0.51935 0.52507 0.52762 0.54536 0.55160 0.56446 0.56744 0.57609 0.58156 0.59597 0.60415 0.62401 0.63017 0.64979 0.66309 0.66529 0.69171 0.70561 0.71240 0.71738 0.74405 0.76200 0.76739 0.77859 0.78218 0.78742 0.80480 0.80830 0.82387 0.83421 0.83466 0.85101 0.85951 0.86415 0.87311 0.88358 0.89979 0.90905 0.91487 0.93040 0.93859 0.94167 0.95337 0.96034 0.96673 0.97605 0.98249 0.99362 0.99632 1.01236 1.01552 1.03192 1.04136 1.06209 1.06529 1.07890 1.08407 1.09464 1.09559 1.09763 1.11695 1.12305 1.13766 1.14536 1.16614 1.16804 1.17142 1.19410 1.19631 1.21475 1.22078 1.23729 1.24353 1.26240 1.27703 1.30196 1.33393 1.35941 1.37700 1.39653 1.42193 1.43880 1.45122 1.52582 1.55500 1.64292 1.65642 1.69223 1.70107 1.73870 1.81449 1.81897 22.30602 22.40406 22.48071 22.50924 22.52073 22.55137 22.56542 22.57871 22.58774 22.61752 22.62264 22.64648 22.65476 22.66206 22.67780 22.69751 22.70757 22.70946 22.73805 22.77572 41.48588 41.49600 41.51194 41.51843 41.53588 41.55277 41.57338 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 O O O O O O O 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 -0.252434 -0.319033 -0.329428 -0.433818 -0.223423 -0.456248 -0.211980 0.230301 0.295088 -0.196908 0.460238 0.272934 -0.257527 -0.217478 -0.357855 -0.251872 -0.497786 -0.234760 -0.531840 -0.835070 0.224551 -0.553889 0.021860 -0.334832 -0.697029 -0.444582 0.117661 0.250128 0.243196 0.244241 0.233031 0.275553 0.259078 0.223924 0.225218 0.207218 0.258871 0.279732 0.242720 0.230782 0.374675 0.252253 0.254661 0.204678 0.209435 0.264693 0.222530 0.207637 0.245361 0.242237 0.363309 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 O O O O O C C C C C C C C C C C C C C C C C C C C -0.252434 -0.319033 -0.329428 -0.059143 -0.223423 -0.092939 -0.211980 0.230301 0.295088 0.053220 0.460238 0.272934 -0.014331 0.026763 -0.124823 0.023680 -0.014785 -0.009542 -0.065751 -0.081836 0.224551 -0.046976 0.021860 0.079280 -0.002169 0.043016 0.117661 0.00000 -1.50174562e+00 -3.78722745e-02 -1.37429844e-01 2.78152682e+02 -7.56561399e+00 2.09339214e+02 -6.07786699e+00 8.86226963e+00 1.73684776e+02 -48.1347 -6.5191 -0.0010 -0.0006 -0.0005 3.6319 14.8555 28.9524 47.9803 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -48.1127 28.7360 47.9224 52.5934 87.8324 101.0180 118.3029 135.8018 154.8121 164.3997 172.8794 185.5561 198.0497 204.2860 215.3948 226.5844 234.2338 246.4010 255.4312 270.6070 283.9248 287.5658 324.0952 327.8986 340.4126 348.0674 366.8896 385.7348 408.7905 420.1141 435.5291 441.9947 444.6298 453.0157 460.2533 505.6510 518.7320 531.7522 535.2289 543.8859 574.7295 603.3233 621.2396 644.8040 672.5748 691.8103 699.6582 715.5243 724.3604 734.9436 772.1474 796.3039 806.4088 830.8426 844.9761 864.2308 874.8858 893.7545 913.7836 919.1996 943.0452 946.6806 948.7915 962.6353 968.8721 982.1014 992.5566 994.5581 1000.4533 1017.2644 1022.5194 1033.8001 1046.8831 1065.5748 1073.5147 1085.6642 1103.0122 1111.1765 1122.7596 1126.5004 1139.1281 1147.5101 1173.0578 1178.8115 1193.6649 1199.2754 1213.3184 1219.3311 1220.7146 1240.2405 1252.0619 1260.1642 1265.9430 1279.5355 1285.2469 1288.3787 1304.9787 1307.2283 1312.8505 1316.3758 1334.0557 1348.6975 1358.5751 1365.3335 1378.3946 1384.2499 1388.3438 1392.1155 1404.3307 1404.4935 1424.9683 1446.1797 1448.9621 1453.5916 1456.4047 1464.4270 1472.3473 1480.5815 1488.7170 1501.6617 1508.7193 1673.9676 1703.2326 2925.4085 2963.6156 2967.7511 2977.6196 2979.9791 2995.0051 2997.4205 2999.3138 3001.8595 3004.3845 3026.4823 3042.3405 3051.1658 3060.1952 3061.3053 3091.2297 3092.5293 3107.6331 3109.3338 3113.9494 3121.4823 3128.3617 3506.5378 3511.1137 7.0500 6.4049 4.9760 5.3746 5.9501 4.3680 4.1502 4.2592 3.7398 4.0831 2.1138 1.4219 1.9714 2.2562 3.7328 3.7173 3.9709 2.9482 3.4525 2.8610 2.8952 3.3625 1.3330 3.2905 4.7346 2.9725 4.5832 3.4346 4.4946 1.5344 3.4802 3.5341 3.6579 3.1112 3.5502 4.5295 4.7132 4.5077 4.7608 4.1377 5.9679 4.2422 4.4075 3.6655 4.3764 4.9334 6.1690 5.8505 7.5250 3.9826 4.9622 4.2282 3.4298 4.0498 4.2843 2.6884 4.8672 2.1713 5.2585 2.5905 2.6055 1.8958 1.9748 2.7540 2.5052 2.0610 2.7493 3.2572 2.4552 1.9388 1.9921 1.9801 1.9601 1.9976 1.7627 2.1486 2.6324 2.0464 1.9509 1.4369 1.7495 1.8882 1.8508 1.7432 1.5538 1.2996 1.9049 1.4363 1.4054 1.7582 1.7880 1.4635 1.3788 1.7337 1.5952 1.5385 1.7027 1.4136 1.3296 1.4292 1.3903 1.6996 1.5469 1.5845 2.9024 1.5337 1.6467 1.3214 2.0471 1.2344 2.6251 1.0872 2.8651 1.0841 1.0836 1.0482 1.0916 1.0682 1.0697 1.0814 1.0534 9.1051 12.6683 1.0808 1.0821 1.0834 1.0636 1.0592 1.0622 1.0574 1.0367 1.0397 1.0576 1.1065 1.0968 1.1054 1.1012 1.1009 1.1001 1.0989 1.0910 1.0888 1.0993 1.0986 1.0907 1.0649 1.0669 0.0096 0.0031 0.0067 0.0088 0.0270 0.0263 0.0342 0.0463 0.0528 0.0650 0.0372 0.0288 0.0456 0.0555 0.1020 0.1124 0.1284 0.1055 0.1327 0.1234 0.1375 0.1638 0.0825 0.2084 0.3233 0.2122 0.3635 0.3011 0.4425 0.1596 0.3889 0.4068 0.4261 0.3762 0.4431 0.6823 0.7472 0.7510 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