Gaussian 09 GINC-KIMIK2020 CBGUSER 000262143 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 334.26229999999975 0 1 AuxInfo=1/0/N:27,26,23,24,19,20,8,7,17,18,21,22,10,13,11,12,6,9,5,4,16,15,25,14,3,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,21.3,22.3,23.3/rA:58OONCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s3s4;s5;s3s10;s3;s12;s1s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s2s21s22;s23s24;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2739.inp" -scrdir="/scratch/" chk=000262143.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262143 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 26 27 27 27 14 46 25 27 9 11 12 6 7 9 28 6 8 10 29 30 31 8 32 33 34 35 36 37 11 38 39 40 41 13 42 43 14 44 45 15 16 17 18 19 20 21 47 22 48 23 49 24 50 25 51 25 52 26 53 26 54 55 56 57 58 1.4542 0.9767 1.3782 1.4475 1.5001 1.4988 1.501 1.5437 1.5483 1.5451 1.1132 1.5432 1.5507 1.5424 1.1123 1.0996 1.1032 1.5408 1.1006 1.1042 1.1018 1.1017 1.1117 1.1137 1.5401 1.1068 1.1088 1.1125 1.1126 1.5387 1.1117 1.1128 1.5416 1.1086 1.1069 1.5184 1.5277 1.4078 1.399 1.4036 1.4 1.3888 1.0908 1.399 1.0945 1.3962 1.0925 1.399 1.0894 1.4113 1.087 1.3989 1.0837 1.3992 1.0885 1.3976 1.0885 1.0882 1.0936 1.0937 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 14 25 9 9 11 6 6 6 7 7 9 6 6 6 8 8 10 4 4 4 5 5 30 4 4 4 8 8 32 5 5 5 7 7 34 3 3 3 4 4 36 5 5 5 11 11 38 3 3 3 10 10 40 3 3 3 13 13 42 12 12 12 14 14 44 1 1 1 13 13 15 14 14 17 14 14 19 15 15 21 15 15 22 16 16 23 16 16 24 17 17 25 18 18 25 19 19 26 20 20 26 2 2 21 23 23 24 2 2 2 56 56 57 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 27 27 27 46 27 11 12 12 7 9 28 9 28 28 8 10 29 10 29 29 5 30 31 30 31 31 8 32 33 32 33 33 7 34 35 34 35 35 4 36 37 36 37 37 11 38 39 38 39 39 10 40 41 40 41 41 13 42 43 42 43 43 14 44 45 44 45 45 13 15 16 15 16 16 17 18 18 19 20 20 21 47 47 22 48 48 23 49 49 24 50 50 25 51 51 25 52 52 26 53 53 26 54 54 21 22 22 24 55 55 56 57 58 57 58 58 110.1717 117.8492 112.0765 110.2152 111.2133 105.114 112.4463 109.9354 112.1649 110.0432 107.1575 103.9577 113.1203 110.0866 111.9059 109.6538 108.0672 104.4984 112.8144 110.2592 112.6871 110.253 106.3898 106.8765 110.8097 110.8008 111.1065 110.4128 106.8816 106.7407 111.4449 110.3425 110.8865 110.8279 106.6527 112.5344 112.5297 107.5937 109.1566 108.1261 106.6257 116.0148 109.0601 108.9146 107.8622 108.4286 106.1145 111.1454 109.6994 112.2776 107.8679 109.693 105.9357 108.2521 113.7938 109.8547 109.9938 108.8458 106.0055 111.5416 108.9135 110.2663 110.6842 110.1452 105.0912 107.8217 105.0606 107.6551 112.5243 112.9416 110.3759 119.6626 120.6229 119.7144 118.3774 122.128 119.4824 120.5905 119.8773 119.5314 120.8558 119.4714 119.6728 120.3246 119.2057 120.469 120.1086 120.6089 119.2825 118.6423 121.8215 119.5357 118.392 119.8303 121.7775 120.0375 119.9341 120.0277 120.2437 119.7588 119.9975 112.5567 125.6392 121.8039 119.7998 120.0738 120.1261 110.3261 110.3453 101.8002 111.931 111.0163 110.9866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D176 46 46 46 27 27 25 25 25 11 11 11 12 12 12 9 9 9 12 12 12 9 9 9 11 11 11 7 7 7 9 9 9 28 28 28 6 6 6 9 9 9 28 28 28 6 6 6 7 7 7 28 28 28 8 8 8 10 10 10 29 29 29 6 6 6 10 10 10 29 29 29 6 6 6 8 8 8 29 29 29 4 4 4 32 32 32 33 33 33 5 5 5 38 38 38 39 39 39 3 3 3 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 1 1 13 13 16 16 1 1 13 13 15 15 14 14 18 18 14 14 17 17 14 14 20 20 14 14 19 19 15 15 47 47 15 15 48 48 16 16 49 49 16 16 50 50 17 17 51 51 18 18 52 52 19 19 53 53 20 20 54 54 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 14 14 14 25 25 27 27 27 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 13 15 16 21 22 56 57 58 4 36 37 4 36 37 10 40 41 10 40 41 13 42 43 13 42 43 5 30 31 5 30 31 5 30 31 8 32 33 8 32 33 8 32 33 3 36 37 3 36 37 3 36 37 4 30 31 4 30 31 4 30 31 7 34 35 7 34 35 7 34 35 11 38 39 11 38 39 11 38 39 5 34 35 5 34 35 5 34 35 3 40 41 3 40 41 3 40 41 14 44 45 14 44 45 14 44 45 1 15 16 1 15 16 1 15 16 17 18 17 18 17 18 19 20 19 20 19 20 21 47 21 47 22 48 22 48 23 49 23 49 24 50 24 50 25 51 25 51 25 52 25 52 26 53 26 53 26 54 26 54 2 22 2 22 2 21 2 21 24 55 24 55 23 55 23 55 -59.9474 179.8405 62.1932 179.1028 -1.0314 62.5801 -61.6246 -179.5093 68.5136 -55.3177 -172.4789 -167.0532 69.1156 -48.0457 -92.2344 148.5626 31.0574 143.8887 24.6857 -92.8195 150.6098 -86.7822 31.8774 -84.4619 38.1461 156.8057 -32.7268 -155.4767 85.7352 89.5765 -33.1734 -151.9615 -151.1249 86.1252 -32.6629 16.8948 -104.2948 137.2352 -105.5904 133.22 14.75 135.2203 14.0307 -104.4393 -64.1513 61.531 177.1526 54.0727 179.7549 -64.6235 174.9423 -59.3754 56.2462 35.7818 158.6146 -82.6844 -85.8275 37.0053 155.7063 153.1627 -84.0046 34.6964 -25.3141 -146.5214 95.1845 97.1004 -24.107 -142.4011 -142.995 95.7976 -22.4965 20.1456 -101.8416 142.7664 -96.8786 141.1342 25.7423 142.2917 20.3045 -95.0874 5.2595 126.8213 -114.9275 126.2606 -112.1776 6.0736 -115.3289 6.2329 124.484 60.4503 -179.2566 -64.31 -176.93 -56.6369 58.3097 -62.4259 57.8672 172.8138 175.0324 -62.5103 52.3177 50.1384 172.5958 -72.5763 -65.5974 56.86 171.6879 -56.6182 58.7731 -175.4351 -178.0533 -62.6619 63.1299 66.1657 -178.4429 -52.6511 -175.2359 4.8874 67.718 -112.1587 -59.4519 120.6714 33.7169 -147.5577 152.6304 -28.6442 -80.4313 98.2941 -179.4492 0.8738 0.4286 -179.2484 179.5278 -0.5684 -0.3488 179.555 179.4354 -0.2495 0.6753 -179.0095 -179.3133 0.6594 -0.6015 179.3712 -0.2618 -179.9912 179.4163 -0.3131 0.106 179.9205 -179.7976 0.0169 -0.3097 179.9858 179.3711 -0.3334 0.1645 -179.9247 -179.8086 0.1022 179.8875 0.0158 -0.3767 179.7515 -179.7919 0.0623 0.3973 -179.7484 -0.1323 -179.9233 179.5719 -0.219 0.205 179.9959 -179.7055 0.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 348 348 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 58 58 58 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= 25200 NPrTT= 126913 LenC2= 20931 LenP2D= 63373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.60D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00202 0.00301 0.00336 0.00374 0.00513 0.00553 0.00642 0.00893 0.01043 0.01048 0.01112 0.01440 0.01735 0.01805 0.01955 0.01964 0.02010 0.02030 0.02070 0.02086 0.02099 0.02100 0.02103 0.02107 0.02108 0.02112 0.02122 0.02124 0.02137 0.02146 0.02166 0.02483 0.02629 0.03415 0.03655 0.03706 0.03930 0.04284 0.04356 0.04568 0.04668 0.04722 0.04750 0.04882 0.05042 0.05142 0.05315 0.05410 0.05561 0.05682 0.06024 0.06233 0.06771 0.06952 0.07307 0.07362 0.07477 0.07806 0.08054 0.08400 0.08711 0.08745 0.08846 0.09118 0.09345 0.09484 0.09777 0.09834 0.10121 0.10338 0.10592 0.12443 0.12713 0.13480 0.14763 0.15331 0.15476 0.15904 0.15974 0.15998 0.15999 0.16001 0.16003 0.16015 0.16030 0.16069 0.16122 0.16229 0.16574 0.16754 0.17801 0.18945 0.19597 0.20554 0.21655 0.21999 0.22047 0.22351 0.22938 0.23172 0.23810 0.24252 0.24552 0.25123 0.25574 0.26096 0.26453 0.26673 0.27599 0.27774 0.28085 0.28295 0.28628 0.28919 0.29165 0.29448 0.30583 0.32008 0.32102 0.32176 0.32289 0.32294 0.32374 0.32422 0.32470 0.32627 0.32718 0.32766 0.32904 0.33129 0.33161 0.33286 0.33372 0.33541 0.33597 0.33642 0.33914 0.34143 0.34297 0.34354 0.34394 0.34534 0.34710 0.34960 0.34981 0.35018 0.35128 0.35498 0.35682 0.37996 0.38313 0.39415 0.41072 0.41613 0.42020 0.42548 0.44472 0.44762 0.44875 0.45758 0.45868 0.46366 0.46540 0.48586 0.50400 0.51375 1.36279 RFO step: Lambda=-2.69722644D-08. 1 2 3 0.00184589 0.00000166 0.00000000 0.00000113 0.00000063 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 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 D176 2.82191 1.87252 2.65658 2.76606 2.80865 2.81382 2.81632 2.93580 2.93639 2.92862 2.09597 2.94180 2.96927 2.93991 2.09312 2.09139 2.09317 2.94841 2.09236 2.08819 2.08542 2.09075 2.12334 2.09179 2.92592 2.09862 2.09413 2.09119 2.11516 2.91388 2.10997 2.08750 2.94103 2.08993 2.09573 2.90695 2.92068 2.68413 2.66683 2.68601 2.67699 2.65507 2.07220 2.67455 2.06560 2.66316 2.06995 2.67470 2.06836 2.68017 2.06787 2.67480 2.06808 2.67633 2.07112 2.66762 2.07118 2.07082 2.09345 2.09331 2.07877 1.87322 2.04842 1.95193 1.96055 1.96685 1.78773 1.99951 1.92751 1.96564 1.93810 1.84759 1.81890 1.96566 1.92305 1.97136 1.91432 1.87081 1.82483 1.97624 1.90038 1.97447 1.91697 1.87018 1.84166 1.91151 1.94998 1.92969 1.95337 1.87803 1.86472 1.91635 1.93907 1.92102 1.94194 1.88112 2.01261 1.93288 1.87817 1.88986 1.87648 1.86785 2.01917 1.91027 1.89158 1.86900 1.90423 1.86368 2.00316 1.89829 1.91363 1.88454 1.91017 1.84741 1.94343 1.96094 1.88624 1.91013 1.89667 1.86353 1.98041 1.88112 1.91742 1.92099 1.89536 1.86517 1.89668 1.84676 1.88174 1.93196 1.96980 1.93168 2.08695 2.12667 2.06933 2.05705 2.15665 2.06944 2.11291 2.09178 2.07834 2.11394 2.07283 2.09639 2.10974 2.07163 2.10180 2.10558 2.10090 2.07670 2.09112 2.12073 2.07130 2.08665 2.08180 2.11474 2.09696 2.09223 2.09399 2.10002 2.08852 2.09465 2.01210 2.17869 2.09240 2.08462 2.09948 2.09908 1.94452 1.94385 1.83547 1.91032 1.91402 1.91433 -1.25140 2.95650 0.88905 3.12931 -0.00865 1.07451 -1.06392 -3.13630 1.21964 -0.93379 -2.96981 -2.83176 1.29800 -0.73802 -1.55705 2.61345 0.60091 2.49771 0.38503 -1.62751 2.70643 -1.42697 0.62454 -1.35288 0.79690 2.84841 -0.71790 -2.87474 1.33011 1.41603 -0.74082 -2.81915 -2.78315 1.34319 -0.73514 0.59232 -1.48509 2.71902 -1.56446 2.64132 0.56224 2.65007 0.57266 -1.50642 -1.05274 1.12327 3.13579 0.98131 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0.00000 0.00002 -0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00003 0.00002 -0.00002 0.00005 0.00000 -0.00001 0.00008 0.00006 -0.00004 0.00002 -0.00004 0.00004 0.00004 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00008 0.00002 -0.00017 -0.00063 -0.00014 -0.00022 0.00009 0.00009 0.00018 0.00003 -0.00016 0.00012 -0.00010 0.00004 -0.00021 0.00014 0.00003 -0.00009 0.00007 -0.00005 0.00004 0.00001 0.00002 -0.00028 -0.00004 0.00025 -0.00001 0.00011 -0.00003 -0.00014 -0.00018 0.00023 -0.00021 0.00014 0.00016 0.00033 -0.00020 -0.00003 -0.00008 -0.00005 0.00001 -0.00010 0.00007 -0.00002 0.00007 -0.00002 0.00001 -0.00009 0.00000 0.00006 -0.00002 0.00011 -0.00005 0.00022 -0.00005 -0.00015 -0.00006 -0.00005 0.00008 -0.00021 0.00021 0.00007 -0.00006 0.00004 -0.00003 0.00006 -0.00001 0.00002 -0.00009 0.00009 -0.00006 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00004 0.00105 0.00113 0.00120 0.00048 0.00056 -0.00041 -0.00042 -0.00040 -0.00028 -0.00026 -0.00015 -0.00112 -0.00111 -0.00100 -0.00002 0.00008 0.00010 0.00110 0.00119 0.00122 0.00147 0.00152 0.00149 0.00060 0.00065 0.00062 -0.00064 -0.00067 -0.00070 -0.00052 -0.00055 -0.00058 -0.00060 -0.00062 -0.00065 0.00174 0.00193 0.00184 0.00167 0.00186 0.00177 0.00174 0.00193 0.00184 0.00063 0.00055 0.00049 0.00053 0.00045 0.00040 0.00057 0.00049 0.00043 -0.00070 -0.00065 -0.00060 -0.00046 -0.00042 -0.00036 -0.00045 -0.00041 -0.00035 0.00175 0.00219 0.00197 0.00158 0.00202 0.00181 0.00158 0.00202 0.00180 0.00065 0.00057 0.00053 0.00071 0.00063 0.00059 0.00065 0.00057 0.00053 -0.00217 -0.00259 -0.00245 -0.00238 -0.00281 -0.00266 -0.00236 -0.00278 -0.00264 -0.00014 -0.00022 -0.00024 -0.00006 -0.00014 -0.00015 -0.00002 -0.00010 -0.00012 -0.00075 -0.00082 -0.00070 -0.00079 -0.00086 -0.00074 -0.00083 -0.00090 -0.00078 0.00021 0.00018 0.00009 0.00013 0.00011 0.00002 0.00018 0.00015 0.00006 0.00012 0.00011 0.00010 0.00009 0.00010 0.00009 0.00005 0.00012 0.00019 0.00026 0.00009 0.00016 -0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00001 0.00003 -0.00001 0.00007 -0.00001 0.00000 -0.00007 -0.00008 -0.00009 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00008 0.00006 0.00001 -0.00001 0.00002 0.00000 0.00009 0.00001 0.00009 0.00001 -0.00007 0.00001 -0.00006 0.00002 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 2.82175 1.87251 2.65666 2.76605 2.80880 2.81391 2.81638 2.93574 2.93627 2.92865 2.09598 2.94175 2.96938 2.93989 2.09311 2.09137 2.09318 2.94840 2.09236 2.08822 2.08537 2.09074 2.12335 2.09179 2.92591 2.09862 2.09413 2.09118 2.11517 2.91391 2.11000 2.08748 2.94107 2.08993 2.09573 2.90703 2.92074 2.68410 2.66685 2.68597 2.67704 2.65511 2.07220 2.67455 2.06560 2.66319 2.06995 2.67469 2.06836 2.68014 2.06786 2.67481 2.06807 2.67630 2.07112 2.66765 2.07118 2.07082 2.09346 2.09332 2.07877 1.87330 2.04844 1.95176 1.95991 1.96672 1.78751 1.99961 1.92760 1.96582 1.93813 1.84743 1.81901 1.96556 1.92309 1.97116 1.91446 1.87083 1.82474 1.97631 1.90034 1.97451 1.91698 1.87019 1.84138 1.91147 1.95023 1.92968 1.95348 1.87800 1.86457 1.91617 1.93930 1.92081 1.94209 1.88127 2.01294 1.93268 1.87814 1.88979 1.87643 1.86786 2.01907 1.91034 1.89155 1.86906 1.90421 1.86369 2.00306 1.89829 1.91369 1.88452 1.91028 1.84736 1.94365 1.96089 1.88609 1.91007 1.89663 1.86361 1.98020 1.88133 1.91749 1.92092 1.89540 1.86514 1.89674 1.84675 1.88176 1.93187 1.96989 1.93162 2.08696 2.12665 2.06934 2.05703 2.15667 2.06944 2.11290 2.09181 2.07832 2.11395 2.07281 2.09640 2.10975 2.07166 2.10177 2.10558 2.10088 2.07673 2.09112 2.12070 2.07133 2.08664 2.08180 2.11474 2.09696 2.09220 2.09402 2.10002 2.08856 2.09461 2.01208 2.17868 2.09241 2.08462 2.09951 2.09904 1.94455 1.94388 1.83549 1.91030 1.91401 1.91429 -1.25035 2.95763 0.89026 3.12980 -0.00808 1.07410 -1.06433 -3.13670 1.21936 -0.93405 -2.96997 -2.83288 1.29690 -0.73902 -1.55707 2.61352 0.60102 2.49881 0.38622 -1.62629 2.70791 -1.42546 0.62603 -1.35228 0.79754 2.84903 -0.71854 -2.87541 1.32941 1.41551 -0.74136 -2.81973 -2.78375 1.34257 -0.73580 0.59406 -1.48316 2.72086 -1.56278 2.64319 0.56402 2.65181 0.57459 -1.50458 -1.05211 1.12381 3.13628 0.98185 -3.12542 -1.11295 3.10282 -1.00444 1.00803 0.56063 2.71866 -1.47585 -1.58199 0.57604 2.66472 2.61337 -1.51178 0.57689 -0.18731 -2.26972 1.93404 1.95164 -0.13077 -2.21019 -2.24599 1.95478 -0.12465 0.64105 -1.47157 2.78520 -1.41375 2.75681 0.73040 2.75890 0.64628 -1.38014 -0.25375 1.82566 -2.37333 1.81132 -2.39246 -0.30826 -2.37844 -0.29904 1.78516 0.81077 2.93090 -1.34914 2.94549 -1.21757 0.78558 -1.32668 0.79345 2.79660 3.05966 -1.09182 0.93447 0.88108 3.01278 -1.24412 -1.14793 0.98377 3.01006 -1.02556 0.99535 -3.11197 -3.13510 -1.11419 1.06167 1.11191 3.13282 -0.97450 -3.01939 0.14574 1.21200 -1.90606 -0.98546 2.17966 0.89393 -2.23730 2.98897 -0.14227 -1.11822 2.03374 -3.11416 0.04655 0.00467 -3.11780 3.11841 -0.03007 0.00012 3.13483 -3.12834 0.01612 0.00343 -3.13530 3.12903 -0.01173 -0.00213 3.14029 -0.00453 -3.13648 3.11808 -0.01387 -0.00496 3.13753 -3.13958 0.00291 -0.00213 -3.14010 3.13654 -0.00142 -0.00045 3.14046 3.14032 -0.00195 -3.13850 -0.00042 -0.00628 3.13180 -3.14037 0.00509 0.00031 -3.13741 -0.00051 -3.13952 3.13745 -0.00156 0.00179 3.14080 -3.13912 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.009731 0.001846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.279181e-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 R58 R59 R60 R61 1 1 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 26 27 27 27 14 46 25 27 9 11 12 6 7 9 28 6 8 10 29 30 31 8 32 33 34 35 36 37 11 38 39 40 41 13 42 43 14 44 45 15 16 17 18 19 20 21 47 22 48 23 49 24 50 25 51 25 52 26 53 26 54 55 56 57 58 1.4933 0.9909 1.4058 1.4637 1.4863 1.489 1.4903 1.5536 1.5539 1.5498 1.1091 1.5567 1.5713 1.5557 1.1076 1.1067 1.1077 1.5602 1.1072 1.105 1.1036 1.1064 1.1236 1.1069 1.5483 1.1105 1.1082 1.1066 1.1193 1.542 1.1166 1.1047 1.5563 1.1059 1.109 1.5383 1.5456 1.4204 1.4112 1.4214 1.4166 1.405 1.0966 1.4153 1.0931 1.4093 1.0954 1.4154 1.0945 1.4183 1.0943 1.4154 1.0944 1.4163 1.096 1.4116 1.096 1.0958 1.1078 1.1077 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 14 25 9 9 11 6 6 6 7 7 9 6 6 6 8 8 10 4 4 4 5 5 30 4 4 4 8 8 32 5 5 5 7 7 34 3 3 3 4 4 36 5 5 5 11 11 38 3 3 3 10 10 40 3 3 3 13 13 42 12 12 12 14 14 44 1 1 1 13 13 15 14 14 17 14 14 19 15 15 21 15 15 22 16 16 23 16 16 24 17 17 25 18 18 25 19 19 26 20 20 26 2 2 21 23 23 24 2 2 2 56 56 57 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 27 27 27 46 27 11 12 12 7 9 28 9 28 28 8 10 29 10 29 29 5 30 31 30 31 31 8 32 33 32 33 33 7 34 35 34 35 35 4 36 37 36 37 37 11 38 39 38 39 39 10 40 41 40 41 41 13 42 43 42 43 43 14 44 45 44 45 45 13 15 16 15 16 16 17 18 18 19 20 20 21 47 47 22 48 48 23 49 49 24 50 50 25 51 51 25 52 52 26 53 53 26 54 54 21 22 22 24 55 55 56 57 58 57 58 58 107.3276 117.366 111.8373 112.331 112.6923 102.4297 114.5638 110.438 112.6228 111.0448 105.8591 104.2151 112.624 110.1827 112.9507 109.6824 107.1894 104.5551 113.2304 108.884 113.1286 109.834 107.1531 105.5194 109.5216 111.7255 110.5631 111.9199 107.6034 106.8404 109.7988 111.1006 110.0663 111.265 107.7801 115.314 110.7456 107.611 108.2813 107.5145 107.0201 115.6897 109.4504 108.3794 107.0856 109.1046 106.781 114.7723 108.7641 109.6431 107.9762 109.4448 105.8487 111.3505 112.3534 108.0739 109.4425 108.6713 106.7725 113.4692 107.7803 109.8602 110.0644 108.5964 106.8664 108.6718 105.8115 107.8159 110.6929 112.8614 110.6773 119.5734 121.8494 118.5638 117.8604 123.5669 118.5702 121.0607 119.8502 119.0802 121.1201 118.7644 120.1143 120.8795 118.6959 120.4244 120.6409 120.3728 118.9863 119.8122 121.509 118.6766 119.5564 119.2781 121.1654 120.147 119.8758 119.9769 120.3224 119.6632 120.0144 115.2846 124.8295 119.8855 119.4399 120.2916 120.2684 111.413 111.3746 105.1646 109.4531 109.6654 109.6829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 46 46 46 27 27 25 25 25 11 11 11 12 12 12 9 9 9 12 12 12 9 9 9 11 11 11 7 7 7 9 9 9 28 28 28 6 6 6 9 9 9 28 28 28 6 6 6 7 7 7 28 28 28 8 8 8 10 10 10 29 29 29 6 6 6 10 10 10 29 29 29 6 6 6 8 8 8 29 29 29 4 4 4 32 32 32 33 33 33 5 5 5 38 38 38 39 39 39 3 3 3 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 1 1 13 13 16 16 1 1 13 13 15 15 14 14 18 18 14 14 17 17 14 14 20 20 14 14 19 19 15 15 47 47 15 15 48 48 16 16 49 49 16 16 50 50 17 17 51 51 18 18 52 52 19 19 53 53 20 20 54 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 14 14 14 25 25 27 27 27 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 13 15 16 21 22 56 57 58 4 36 37 4 36 37 10 40 41 10 40 41 13 42 43 13 42 43 5 30 31 5 30 31 5 30 31 8 32 33 8 32 33 8 32 33 3 36 37 3 36 37 3 36 37 4 30 31 4 30 31 4 30 31 7 34 35 7 34 35 7 34 35 11 38 39 11 38 39 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-135.8417 103.9178 -136.9168 -17.5097 -136.1395 -16.974 102.433 46.4617 167.9407 -77.2862 168.7672 -69.7538 45.0193 -76.0117 45.4674 160.2404 175.3487 -62.5098 53.5813 50.5274 172.6689 -71.2401 -65.7238 56.4177 172.5088 -58.7719 57.0191 -178.3079 -179.6357 -63.8446 60.8284 63.6978 179.4888 -55.8382 -173.0049 8.3439 69.4369 -109.2143 -56.4686 124.8802 51.2155 -128.1949 171.2444 -8.166 -64.0741 116.5155 -178.4275 2.6673 0.268 -178.6371 178.6694 -1.7224 0.005 179.6133 -179.2443 0.9242 0.1962 -179.6352 179.2848 -0.6669 -0.1217 179.9266 -0.2591 -179.7064 178.6543 -0.793 -0.2826 179.7695 -179.8856 0.1665 -0.1223 -179.9135 179.7062 -0.085 -0.0266 179.9356 179.9258 -0.1121 -179.8276 -0.0246 -0.3647 179.4384 -179.9256 0.2913 0.0212 -179.7618 -0.0292 -179.8819 179.7618 -0.0909 0.103 179.9558 -179.859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:27,26,23,24,19,20,8,7,17,18,21,22,10,13,11,12,6,9,5,4,16,15,25,14,3,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,21.3,22.3,23.3/rA:58OONCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s3s4;s5;s3s10;s3;s12;s1s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s2s21s22;s23s24;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2199970 0.1116909 0.0841287 -9.94313 -9.90839 -9.90530 -9.90405 -9.90390 -9.89977 -9.89872 -9.89836 -9.89816 -9.89625 -9.89447 -9.89416 -9.89412 -9.89068 -9.89050 -9.88856 -9.88566 -9.88406 -9.87665 -9.87520 -9.86965 -9.86842 -0.97357 -0.94235 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0.22387 0.22723 0.22745 0.22984 0.23360 0.23605 0.24142 0.25378 0.25454 0.26087 0.26643 0.27328 0.27950 0.28111 0.29203 0.29246 0.29524 0.29983 0.30336 0.30452 0.31034 0.31343 0.31680 0.32427 0.32679 0.33405 0.33756 0.34242 0.34572 0.34663 0.35085 0.35297 0.36173 0.36386 0.36501 0.37313 0.37540 0.37948 0.38245 0.38357 0.38563 0.39147 0.40080 0.40612 0.41116 0.41294 0.41710 0.42278 0.42449 0.42658 0.43211 0.44194 0.44651 0.44653 0.45203 0.46400 0.47017 0.47386 0.47790 0.48015 0.48670 0.48823 0.49265 0.49591 0.50228 0.50615 0.51437 0.52134 0.52496 0.53341 0.54543 0.54816 0.57302 0.57611 0.58237 0.58806 0.59427 0.60025 0.60853 0.62263 0.62970 0.63696 0.64432 0.65349 0.65397 0.65724 0.66201 0.67846 0.69468 0.70593 0.73147 0.73576 0.74639 0.76060 0.77688 0.79807 0.80541 0.81638 0.84514 0.85809 0.86690 0.87188 0.88051 0.89595 0.92047 0.93249 0.93817 0.94690 0.95543 0.96185 0.97458 0.98482 0.98804 0.99421 1.00776 1.01539 1.02220 1.03806 1.04445 1.04698 1.05621 1.06376 1.06736 1.07073 1.07897 1.08851 1.09523 1.10163 1.10755 1.12016 1.13059 1.13370 1.14425 1.14868 1.16285 1.17014 1.18461 1.19481 1.20169 1.20506 1.24182 1.24439 1.24807 1.28540 1.28602 1.31541 1.32980 1.35129 1.36042 1.36815 1.38473 1.42508 1.46102 1.47373 1.48885 1.51926 1.54484 1.55963 1.67152 1.80179 1.85012 22.30435 22.39438 22.48205 22.52404 22.55202 22.56517 22.56787 22.57690 22.59038 22.59316 22.61144 22.65454 22.66313 22.66964 22.68119 22.69924 22.70197 22.70880 22.71685 22.72543 22.74439 22.75211 22.80296 22.82542 31.58005 41.57463 41.59275 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 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0.00991 0.00000 0.01077 -0.01107 0.01821 -0.00246 -0.03325 0.00833 -0.00083 0.00523 0.00322 0.00479 0.02479 0.01586 0.00176 0.08118 0.04711 -0.04647 0.03307 0.00176 0.03878 -0.00159 -0.01277 -0.00753 0.01451 -0.02929 -0.00376 0.05720 -0.01207 -0.01394 -0.01617 0.05424 -0.01146 -0.01829 0.02095 0.01805 -0.02321 0.04741 -0.02209 0.03390 0.00251 0.01896 -0.00899 -0.01451 0.00393 -0.00760 0.01924 0.03645 -0.01432 -0.02420 -0.02345 0.03429 -0.01302 0.01484 0.01215 -0.00964 0.00022 0.02761 0.01879 -0.00070 0.02998 0.00361 -0.05583 -0.03449 0.06664 0.03300 0.16502 0.12288 -0.00486 0.02986 -0.01506 0.02088 -0.07908 0.12442 -0.14005 0.15454 -0.01370 0.02007 -0.03008 -0.00517 -0.03724 0.02211 -0.00891 0.04454 0.09999 0.10116 0.12615 0.11022 0.00532 -0.02482 0.01705 0.05845 0.09828 0.04012 -0.07094 -0.12031 0.03609 -0.58681 0.16579 0.31681 0.43239 -0.49793 -0.44562 0.15893 0.28436 0.06724 0.57852 0.11568 0.00720 0.16347 0.09935 0.13044 -0.13978 0.39870 0.23807 -0.08223 -0.03638 0.00978 0.40151 -0.04726 -0.06427 0.13020 0.15750 0.02583 0.04616 0.00086 -0.00208 -0.00270 0.09160 0.03903 -0.04992 -0.00858 0.19967 -0.10809 0.00225 0.00090 0.00043 0.02122 -0.00340 -0.00100 0.00067 -0.00111 0.00367 -0.00039 -0.00105 0.00027 -0.00004 0.00001 -0.00057 -0.00041 0.00014 0.00056 0.00061 0.00009 0.00014 -0.00627 -0.00110 -0.00216 0.00057 0.00983 0.00407 0.00011 -0.00010 0.00012 0.00029 -0.00026 0.00251 0.00010 0.00018 0.00005 0.00007 0.00006 0.00013 0.00007 0.00008 0.00035 0.00017 -0.00122 -0.00006 -0.00013 0.00167 0.00026 0.00002 0.00002 0.00005 0.00003 0.00001 0.00001 -0.00674 0.00200 -0.00200 -0.00344 -0.00002 0.00059 -0.00323 0.00003 -0.00187 0.00065 -0.00015 0.00000 0.00910 -0.00928 0.00824 0.00883 -0.00973 -0.00963 -0.00142 -0.01500 -0.01124 0.00971 -0.00959 0.00117 0.01353 0.00441 0.00202 0.01250 -0.01212 -0.00956 -0.00536 0.01654 -0.05933 0.01361 -0.01507 0.01532 -0.02260 -0.01154 -0.03257 0.07495 0.01540 0.02725 -0.13922 -0.01189 -0.01357 -0.04270 0.01173 -0.00407 -0.00085 0.00158 -0.01087 -0.00909 0.05286 -0.03320 0.01680 -0.00041 -0.01615 -0.05513 -0.03957 -0.01150 0.01226 -0.01172 -0.04117 0.00255 -0.00320 -0.00022 0.00277 0.00084 0.00225 -0.00272 0.00253 0.00315 -0.00578 -0.00245 0.00227 0.00676 -0.02381 0.15310 -0.03991 0.10342 -0.04102 -0.31473 -0.51543 -0.10802 -0.19857 -0.05324 -0.12284 0.14250 0.02421 -0.04784 0.33355 0.13725 0.00413 0.13114 -0.04190 -0.18842 0.21345 -0.72843 0.31456 0.69366 -0.13193 -0.13787 -0.15098 -0.96744 0.12517 0.70981 -0.30143 -0.02628 0.06867 -0.23475 0.07957 -0.56809 -0.26544 0.16973 -0.34485 -0.14371 0.55147 0.00332 -0.07112 -0.09086 -0.06116 0.02321 0.00623 0.05453 0.12898 -0.14708 -0.03298 0.26984 0.22049 0.15197 0.04448 -0.48261 0.41042 -0.60258 -0.06497 -0.01928 0.11891 -0.35362 0.06455 0.09722 0.17934 0.21295 -0.12168 0.06782 0.03677 -0.06873 0.05761 -0.09858 0.35435 -0.06799 -0.68582 -0.03911 -0.14347 0.01599 0.19546 -0.21771 0.67771 0.47611 0.13008 0.99282 0.45331 -0.27174 0.28137 -0.07987 0.34127 -0.07346 -0.15449 -0.06360 -0.14301 0.03002 0.03814 0.53656 -0.12534 -0.21140 0.24552 0.76039 -0.11773 -0.24587 0.24392 -0.11634 -0.08194 0.35434 -0.14739 0.00236 0.19300 0.34241 0.13336 -0.12261 0.10060 -0.20253 0.33064 0.44859 -0.24269 -0.22978 -0.18832 0.24999 -0.10819 0.06698 -0.21698 0.03038 0.02748 -0.05598 -0.27685 -0.00661 -0.00821 -0.18450 -0.03575 0.13617 0.14962 -0.19444 0.43488 -0.01782 0.03601 -0.21696 -0.00252 -0.10453 0.40096 -0.92407 0.83469 -0.91848 0.00873 -0.14131 -0.39086 0.27830 -0.05320 0.07726 -0.07654 -0.00063 -0.18419 -0.02667 0.03547 -0.25722 -0.16361 -0.08371 -0.32890 -0.37198 -0.15779 -0.15934 0.15867 0.39587 0.17731 1.03084 -0.46689 -0.74527 -0.59481 1.15055 0.98127 -0.19136 -0.54557 -0.20968 -0.84298 -0.16414 -0.02149 -0.31257 -0.20715 -0.37180 0.33658 -1.06190 -0.60171 0.22008 0.05296 0.00158 -0.76145 0.17916 -0.11571 -0.26663 -0.49228 0.05090 -0.05353 -0.08590 -0.05834 -0.06980 0.04385 0.01722 0.03032 -0.02825 -0.32933 0.09664 -0.01250 -0.00807 -0.00473 -0.12808 0.02797 0.00812 -0.00452 0.00789 -0.02613 0.00076 0.00523 -0.01140 -0.00461 -0.00171 0.00859 0.02102 0.00205 -0.01682 -0.01451 -0.00312 -0.00122 0.05743 0.03311 0.04976 -0.00773 -0.00855 -0.00334 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 0.2516 -0.1415 -1.4858 1.5135 -158.2515 -147.3180 -156.7024 3.3231 2.9344 6.2327 -4.1609 6.7726 -2.6117 3.3231 2.9344 6.2327 -61.0040 -46.7985 8.6691 -88.2563 -16.8812 -33.0466 -24.0598 17.1609 -22.4037 -30.0596 -11040.3463 -4803.4088 -1274.4260 -198.6363 154.2784 -13.7139 30.3087 -3.7171 -140.7526 -2362.5577 -2092.3789 -1024.2698 21.7291 78.0535 -83.1284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:27,26,23,24,19,20,8,7,17,18,21,22,10,13,11,12,6,9,5,4,16,15,25,14,3,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,21.3,22.3,23.3/rA:58OONCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s3s4;s5;s3s10;s3;s12;s1s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s2s21s22;s23s24;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2108199 0.1136567 0.0835981 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= 313 315 316 318 318 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 25200 NPrTT= 126913 LenC2= 20923 LenP2D= 63188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.72D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 311 313 314 315 315 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1136.27861559339 -1136.41618731388 -0.137571720498 -1136.74884504457 -0.332657730687 -1136.76063865277 -0.011793608199 -1136.77056996218 -0.009931309412 -1136.77229157268 -0.001721610503 -1136.77239868486 -0.000107112171 -1136.77241157229 -0.000012887439 -1136.77259437108 -0.000182798788 -1136.77260722000 -0.000012848919 -1136.77260392623 0.000003293774 -1136.77260792504 -0.000003998809 -1136.77260800528 -0.000000080244 -1136.77260800675 -0.000000001469 -1136.77260800700 -0.000000000249 -1136.77260800709 -0.000000000091 -1136.77260801 16 1.131812002318e+03 -7.588115135932e+03 2.848468642450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353322 IEndB= 353322 NGot= 939524096 MDV= 939297971 LenX= 939297971 LenY= 939187306 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. 9.89780054e-02 -5.56822074e-02 -5.84545586e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004192709 -0.008399297 -0.020117372 -0.004631539 -0.008980787 0.007777582 -0.005044338 -0.014157166 -0.015557509 -0.000938520 -0.010629785 -0.003422796 0.008089326 0.005526946 0.002260383 0.006158151 -0.000113955 0.001334920 -0.004950742 -0.005540405 0.006023731 0.003698400 0.004084132 0.004243432 -0.001797701 0.001873629 0.010340868 -0.003451091 0.009176535 -0.005913139 -0.001854584 0.005675520 0.007863567 0.001811141 0.000606737 0.010495710 0.000445840 -0.004368609 0.005780771 0.001290126 0.008175344 0.001061124 0.003038011 0.003712896 -0.000914701 0.005514369 -0.006529752 -0.000793465 0.003690225 0.005330074 0.004604077 0.001942495 0.003175920 -0.011066227 -0.004668094 -0.002466793 -0.008406611 0.004891570 -0.000532574 0.005819939 0.001221291 0.001838262 -0.001370518 -0.001696293 -0.002417798 -0.000970291 -0.006904457 0.002206785 -0.004883279 0.002402560 0.003559485 0.008571335 0.000382820 0.000245580 0.012049044 -0.005883915 0.008244948 0.004490850 -0.002056186 -0.004054980 0.012751312 -0.002464315 0.002083149 -0.001775303 -0.002736621 -0.001095414 0.000354258 0.000453216 -0.001108802 -0.003553227 0.002401265 -0.000368262 0.002150739 0.002310092 -0.002263273 0.001808475 -0.000886107 -0.000946931 -0.001692916 -0.000243609 0.002570499 0.000056316 0.003286281 -0.000461852 0.001450505 0.000120227 0.000465906 -0.005634312 0.001582356 0.003778799 -0.001434172 0.000254018 0.001200671 -0.003067121 -0.000449351 -0.000741001 -0.001746474 0.000423189 -0.003166855 0.002509440 -0.001769643 -0.002707930 -0.001584556 0.002441576 0.000564171 -0.001065341 0.003659377 0.004281306 0.000012982 0.000998745 -0.002715553 -0.002788427 -0.000981271 0.001602310 -0.002572597 0.004748406 0.010896443 -0.000766504 0.000448452 0.002117772 0.002757559 0.000424489 0.000702430 0.002272191 0.000340999 -0.000879472 -0.000962843 0.003148165 -0.000656676 0.001483553 -0.001410531 -0.002616839 0.003350852 -0.002184843 -0.004533852 -0.004983413 -0.004139719 0.001746694 -0.002485891 0.001127358 0.002246369 0.004491254 -0.002822303 0.004032658 0.002117411 0.003770487 -0.004418713 -0.007564446 -0.005691189 0.000488355 -0.007405923 -0.002665352 -0.005337002 -0.005784803 0.020117372 0.004804767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1136.78565926190 -1136.78567310487 -0.000013842975 -1136.78567302350 0.000000081373 -1136.78567316692 -0.000000143425 -1136.78567317248 -0.000000005553 -1136.78567317579 -0.000000003314 -1136.78567317595 -0.000000000160 -1136.78567317592 0.000000000026 -1136.78567318 8 1.130833673085e+03 -7.551900521624e+03 2.830901871355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353322 IEndB= 353322 NGot= 939524096 MDV= 939297971 LenX= 939297971 LenY= 939187306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787219 -18.759498 -13.975724 -9.967490 -9.957799 -9.947459 -9.914364 -9.907316 -9.907147 -9.906847 -9.906204 -9.905807 -9.904874 -9.904809 -9.903138 -9.902086 -9.900279 -9.900158 -9.897043 -9.896222 -9.891301 -9.887315 -9.885789 -9.879901 -9.877293 -9.872804 -9.869788 -0.962258 -0.928661 -0.825801 -0.779824 -0.769652 -0.744404 -0.718378 -0.688208 -0.679556 -0.675688 -0.671391 -0.668595 -0.636521 -0.625688 -0.611461 -0.593261 -0.580814 -0.554995 -0.547633 -0.536287 -0.532174 -0.507871 -0.501943 -0.476427 -0.474069 -0.470034 -0.463545 -0.441073 -0.436487 -0.425913 -0.413861 -0.411447 -0.408977 -0.408096 -0.398708 -0.397252 -0.390081 -0.387817 -0.383829 -0.375211 -0.372370 -0.370800 -0.362712 -0.354390 -0.352120 -0.350111 -0.336269 -0.330586 -0.328113 -0.317971 -0.314872 -0.312515 -0.308790 -0.304205 -0.299929 -0.290640 -0.285565 -0.276637 -0.274290 -0.269747 -0.267774 -0.266530 -0.263059 -0.261283 -0.256394 -0.249063 -0.236316 -0.226941 -0.219737 -0.213345 -0.184408 -0.150253 -0.044317 -0.038441 -0.031218 -0.018966 0.046554 0.050357 0.073813 0.081162 0.086440 0.094487 0.096836 0.100789 0.102394 0.105953 0.108610 0.114512 0.117545 0.121320 0.122139 0.129710 0.132528 0.133242 0.138130 0.139674 0.144279 0.145945 0.149527 0.154283 0.156945 0.158898 0.161481 0.162446 0.167901 0.170703 0.171339 0.174933 0.177406 0.186994 0.191209 0.192479 0.198704 0.201487 0.204746 0.206253 0.211311 0.216595 0.218621 0.224793 0.227764 0.234269 0.236623 0.239471 0.247628 0.250858 0.258753 0.263597 0.267260 0.272351 0.273066 0.277718 0.285404 0.287477 0.295660 0.298746 0.301415 0.305672 0.309627 0.311377 0.319408 0.323162 0.332260 0.335120 0.340794 0.342942 0.346956 0.349258 0.352257 0.355501 0.356896 0.362438 0.366053 0.369581 0.370553 0.373462 0.380168 0.381661 0.387163 0.393205 0.402885 0.404573 0.407765 0.417324 0.417832 0.420147 0.426253 0.428695 0.435580 0.439747 0.443247 0.448962 0.452191 0.458663 0.463342 0.469200 0.471258 0.478026 0.482278 0.483738 0.486438 0.491751 0.503683 0.504305 0.519781 0.524820 0.525988 0.542438 0.557965 0.565559 0.571511 0.578957 0.583599 0.594910 0.597491 0.607186 0.616854 0.619912 0.626640 0.633092 0.636572 0.644566 0.660831 0.664358 0.670022 0.679116 0.705172 0.717353 0.723194 0.738015 0.760825 0.773509 0.794538 0.813863 0.824966 0.843680 0.850731 0.862845 0.868053 0.878817 0.893145 0.909134 0.930110 0.932254 0.945839 0.959650 0.963753 0.971465 0.979127 0.980469 0.989083 0.994436 0.998273 1.024827 1.037342 1.041139 1.045895 1.048256 1.054178 1.057569 1.065637 1.076749 1.083053 1.088434 1.091598 1.101998 1.116260 1.122829 1.130994 1.146173 1.152152 1.154799 1.166771 1.172737 1.184848 1.190281 1.215525 1.227686 1.238280 1.249515 1.289019 1.297527 1.305297 1.308301 1.323205 1.336595 1.345979 1.392634 1.430585 1.454371 1.480239 1.499512 1.514010 1.520095 1.569592 1.663401 1.776126 1.824914 22.303009 22.384605 22.487264 22.515645 22.550425 22.560063 22.560756 22.575285 22.582297 22.588907 22.610289 22.648648 22.656271 22.666478 22.671164 22.687972 22.691377 22.700087 22.709383 22.714362 22.735607 22.743319 22.783508 22.800311 31.585508 41.561137 41.575992 29.116519 29.117426 22.049003 15.959285 15.957064 15.958367 15.954040 15.955311 15.958083 15.956060 15.954425 15.955758 15.957318 15.958112 15.953947 15.954250 15.954364 15.954529 15.954351 15.954268 15.955403 15.958464 15.959543 15.957554 15.957286 15.958022 15.958091 2.538925 2.473794 1.683874 1.531796 1.525129 1.342565 1.606594 1.395130 1.616499 1.570302 1.587141 1.633109 1.580958 1.470437 1.499919 1.505054 1.528721 1.426157 1.458507 1.513237 1.549028 1.474050 1.426777 1.296850 1.361877 1.185914 1.298211 1.308442 1.094591 1.355783 1.115459 1.402807 1.235066 1.190695 1.148388 1.214878 1.163041 1.283411 1.220726 1.188097 1.188349 1.236604 1.275933 1.206781 1.304792 1.175787 1.219946 1.136854 1.209850 1.348080 1.312975 1.335832 1.506803 1.311343 1.397998 1.275871 1.291242 1.901103 1.326483 1.600246 1.452175 1.696878 1.324619 1.369316 1.340387 1.267575 1.653927 1.140880 1.189556 1.779366 1.689258 1.711249 1.466797 1.383605 1.400100 1.632204 1.680640 1.675654 1.270616 1.560451 1.162698 1.197286 1.345937 1.256484 1.133660 1.408488 1.263177 1.249730 1.212856 1.561805 1.205643 1.243356 1.193581 1.357511 1.278749 1.210999 1.243531 1.284094 1.245887 1.289439 1.477792 1.256008 1.363137 1.345069 1.361011 1.203023 1.227423 1.398865 1.490908 1.681594 1.327086 1.351241 1.179024 1.359361 1.435435 1.649732 1.213455 1.524486 1.642204 1.217853 1.373314 1.173727 1.333402 1.321659 1.411015 1.458270 1.231885 1.410114 1.343500 1.335530 1.390503 1.466775 1.787423 1.598621 1.277729 1.424815 2.212193 1.683288 1.405882 1.764144 1.511095 1.491488 1.357160 1.439791 1.616693 1.709927 1.643435 1.475213 1.665404 1.609507 1.689567 1.967318 1.544013 1.632192 1.597262 1.796170 1.806922 1.684084 1.914511 1.715448 1.879595 1.881119 1.993588 2.100548 1.665095 1.891557 1.963473 2.086202 1.853116 1.997045 2.169963 2.240078 2.358636 2.154399 2.040864 2.380256 2.359073 2.076912 1.961775 2.062732 1.902230 2.167646 2.181605 2.097782 2.030347 2.186117 2.016453 1.790384 1.957764 1.761975 2.028814 1.989422 1.977515 2.102946 2.024942 1.921664 2.420345 2.128152 2.621972 2.966184 2.222023 2.181512 2.286490 2.064132 2.205951 2.034241 1.899294 2.765282 1.710437 2.443230 2.518546 2.359337 2.744330 2.433113 2.706574 2.604750 2.667685 2.737101 2.770171 2.860420 2.782094 2.896119 2.764432 2.953063 2.752642 2.949603 2.958619 2.935117 2.915653 2.900535 2.918102 2.987376 2.844985 2.909204 2.897082 2.890358 2.701181 3.012842 2.846631 2.992574 3.041776 2.822492 2.787255 2.821806 2.788566 2.817321 2.850966 2.716746 2.694468 2.713503 2.751992 2.753506 2.732867 2.725585 2.649342 2.748538 2.746079 2.652322 2.717736 2.844445 2.909763 2.928741 2.840584 2.856607 2.937715 2.850771 2.827410 2.936530 3.102324 2.868697 2.956737 2.984023 3.001737 3.068683 3.080862 3.932914 5.265956 5.266083 57.409223 57.405803 57.418564 57.391222 57.411624 57.407858 57.413465 57.406151 57.399394 57.408387 57.411802 57.401763 57.400774 57.396515 57.397963 57.400705 57.397250 57.382472 57.385540 57.372854 57.397474 57.391897 57.378926 57.386304 80.071492 105.843086 105.842666 1.130833673085D+03 PT28036.900S Wed Mar 7 22:38:34 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13227 0.85947 0.93640 0.93224 1.30006 1.14043 1.02477 0.49848 0.34857 0.31144 1.13228 0.85938 0.94322 0.89189 1.24523 1.04551 1.16054 0.41343 0.21907 0.35144 1.15950 0.83072 0.83447 0.80184 0.89140 0.92651 1.16259 0.04185 0.07545 0.34719 1.17436 0.81405 0.72565 0.57054 0.85837 0.90021 0.85040 0.03335 0.16560 0.02010 1.17436 0.81412 0.72614 0.56241 0.88586 0.87189 0.85171 0.10989 0.03812 0.02266 1.17430 0.81412 0.72531 0.63933 0.90184 0.85640 0.90575 0.19398 0.08119 0.20466 1.17429 0.81420 0.72579 0.62290 0.92533 0.86374 0.87423 0.19529 0.10997 0.13858 1.17432 0.81418 0.72809 0.61229 0.90901 0.87754 0.86986 0.24235 0.13760 0.13370 1.17438 0.81411 0.73357 0.63519 0.88590 0.80631 0.92321 0.12187 0.11219 0.23483 1.17432 0.81413 0.72758 0.63030 0.87309 0.88048 0.90266 0.08648 0.18088 0.16114 1.17436 0.81413 0.73250 0.64022 0.89649 0.86102 0.86427 0.12564 0.11555 0.16423 1.17433 0.81408 0.72741 0.67501 0.78698 0.91567 0.92535 0.00726 0.14074 0.21698 1.17429 0.81403 0.72360 0.65494 0.85363 0.90065 0.91242 0.08965 0.16261 0.22803 1.17440 0.81367 0.73435 0.60841 0.91488 0.91269 0.71215 0.03908 0.03968 -0.01207 1.17431 0.81386 0.74784 0.42536 0.82290 0.87121 0.92616 0.14458 -0.08986 -0.21709 1.17437 0.81374 0.75152 0.42733 0.87090 0.83517 0.89517 -0.07228 0.01900 -0.09767 1.17434 0.81396 0.75106 0.53401 0.79735 0.90436 0.93305 0.21165 0.10319 0.13221 1.17435 0.81396 0.74849 0.57175 0.78484 0.88383 0.95902 0.18202 0.04551 0.22392 1.17435 0.81398 0.75091 0.54460 0.86049 0.85646 0.91314 0.09538 0.13724 0.25243 1.17433 0.81398 0.74975 0.54685 0.88806 0.85795 0.89345 0.18069 0.14472 0.15364 1.17431 0.81405 0.74826 0.54774 0.81471 0.89725 0.93199 0.21086 0.09631 0.15838 1.17427 0.81407 0.74330 0.52416 0.83502 0.91256 0.91397 0.25216 0.12905 0.07777 1.17438 0.81409 0.75478 0.51712 0.88075 0.85261 0.88908 0.18375 0.11117 0.05261 1.17438 0.81407 0.75337 0.52607 0.86756 0.85309 0.90292 0.05818 0.14235 0.17574 1.17444 0.81399 0.77838 0.30354 0.80481 0.78464 0.95961 0.14810 -0.01306 -0.08276 1.17439 0.81413 0.75526 0.52477 0.87270 0.86208 0.88700 0.11920 0.18723 0.04840 1.17432 0.81428 0.75147 0.67907 0.94061 0.85227 0.85983 0.17501 0.15123 0.14213 0.51681 0.26991 0.51859 0.27156 0.51891 0.27439 0.51767 0.26413 0.51954 0.26625 0.51420 0.26256 0.51750 0.27398 0.51945 0.26038 0.51619 0.30301 0.51546 0.26349 0.51674 0.29213 0.51324 0.28708 0.51622 0.28847 0.51551 0.28763 0.51254 0.27238 0.51271 0.25545 0.51300 0.27109 0.51447 0.26378 0.49313 0.16543 0.52003 0.24339 0.51078 0.20148 0.51359 0.21155 0.52066 0.24569 0.51497 0.23027 0.52015 0.23599 0.51982 0.25177 0.52007 0.25162 0.51971 0.24917 0.51737 0.26147 0.51709 0.26047 0.51456 0.24271 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.484136 -0.261995 -0.071510 -0.112630 -0.057142 -0.496889 -0.444318 -0.498944 -0.441572 -0.431060 -0.388410 -0.383808 -0.513843 0.062763 0.380746 0.382734 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0.42625 0.42869 0.43558 0.43975 0.44325 0.44896 0.45219 0.45866 0.46334 0.46920 0.47126 0.47803 0.48228 0.48374 0.48644 0.49175 0.50368 0.50430 0.51978 0.52482 0.52599 0.54244 0.55797 0.56556 0.57151 0.57896 0.58360 0.59491 0.59749 0.60719 0.61685 0.61991 0.62664 0.63309 0.63657 0.64457 0.66083 0.66436 0.67002 0.67912 0.70517 0.71735 0.72319 0.73802 0.76083 0.77351 0.79454 0.81386 0.82497 0.84368 0.85073 0.86284 0.86805 0.87882 0.89315 0.90913 0.93011 0.93225 0.94584 0.95965 0.96375 0.97146 0.97913 0.98047 0.98908 0.99444 0.99827 1.02483 1.03734 1.04114 1.04590 1.04826 1.05418 1.05757 1.06564 1.07675 1.08305 1.08843 1.09160 1.10200 1.11626 1.12283 1.13099 1.14617 1.15215 1.15480 1.16677 1.17274 1.18485 1.19028 1.21553 1.22769 1.23828 1.24951 1.28902 1.29753 1.30530 1.30830 1.32321 1.33660 1.34598 1.39263 1.43058 1.45437 1.48024 1.49951 1.51401 1.52009 1.56959 1.66340 1.77613 1.82491 22.30301 22.38460 22.48726 22.51565 22.55043 22.56006 22.56076 22.57529 22.58230 22.58891 22.61029 22.64865 22.65627 22.66648 22.67116 22.68797 22.69138 22.70009 22.70938 22.71436 22.73561 22.74332 22.78351 22.80031 31.58551 41.56114 41.57599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78722 -18.75950 -13.97572 -9.96749 -9.95780 -9.94746 -9.91436 -9.90732 -9.90715 -9.90685 -9.90620 -9.90581 -9.90487 -9.90481 -9.90314 -9.90209 -9.90028 -9.90016 -9.89704 -9.89622 -9.89130 -9.88731 -9.88579 -9.87990 -9.87729 -9.87280 -9.86979 -0.96226 -0.92866 -0.82580 -0.77982 -0.76965 -0.74440 -0.71838 -0.68821 -0.67956 -0.67569 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70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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0.219431 0.220228 0.243570 0.00000 -3.15235524e-02 7.88815832e-02 -4.93841872e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0801 0.2005 -1.2552 1.2737 -156.9850 -144.8287 -160.3564 3.3957 3.1838 8.1758 -2.9283 9.2280 -6.2997 3.3957 3.1838 8.1758 -75.0849 -47.1774 6.3907 -87.3742 -11.6527 -28.2266 -18.0566 12.3099 -18.8571 -32.8937 -10834.4807 -4955.3669 -1273.6317 -140.2331 166.2246 123.9686 96.0909 14.7648 -153.5408 -2399.9020 -2080.0884 -1072.5837 46.0470 75.5792 -32.3631 0 -1136.7856732 5.856E-9 1.211E-5 -2.1771056,6.8607701,-4.6836644,2.5246557,2.3670558,6.0785426 C01 [X(C24H31N1O2)] -0.0315236 0.0788816 -0.4938419 @ -0.000011072 -0.000000104 0.000015250 -0.000014261 -0.000011310 0.000011052 -0.000011467 -0.000003590 0.000048276 0.000006714 0.000029766 -0.000003626 0.000029540 -0.000013274 0.000004013 -0.000034018 0.000014085 -0.000033378 0.000012832 -0.000034115 0.000013004 -0.000015375 0.000018492 -0.000005699 -0.000012613 0.000003131 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-0.000003263 0.000000222 -0.000009136 -0.000005554 -0.000004478 -0.000000369 0.000001116 0.000008082 -0.000001764 -0.000002181 -0.000009810 -0.000007303 -0.000007067 0.000001414 -0.000006392 -0.000005953 0.000005008 -0.000004573 -0.000001831 -0.000002406 -0.000001473 0.000006611 -0.000003771 0.000005116 -0.000007267 0.000002668 0.000001411 -0.000001657 -0.000001840 0.000001529 0.000007728 -0.000012191 -0.000000429 -0.000000102 -0.000004978 -0.000000376 -0.000002101 0.000000884 -0.000000459 0.000001108 0.000003380 0.000001377 -0.000001810 -0.000003458 -0.000001873 0.000005349 0.000000612 0.000000000 -0.000000104 0.000002867 0.000001352 -0.000000017 -0.000005001 0.000001959 -0.000003132 0.000002140 0.000002462 0.000001608 -0.000004752 0.000007925 -0.000004571 -0.000000196 -0.000002190 0.000002992 -0.000006250 0.000000475 0.000002578 -0.000002228 -0.000004556 334.26229999999975 AuxInfo=1/0/N:27,26,23,24,19,20,8,7,17,18,21,22,10,13,11,12,6,9,5,4,16,15,25,14,3,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,21.3,22.3,23.3/rA:58OONCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s3s4;s5;s3s10;s3;s12;s1s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s2s21s22;s23s24;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000262143 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C24H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.26229999999975 0 1 AuxInfo=1/0/N:27,26,23,24,19,20,8,7,17,18,21,22,10,13,11,12,6,9,5,4,16,15,25,14,3,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,21.3,22.3,23.3/rA:58OONCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s3s4;s5;s3s10;s3;s12;s1s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s2s21s22;s23s24;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4400.inp" -scrdir="/scratch/" chk=000262143-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262143 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000306 0.000073 0.070270 0.022685 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.736910e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2453.3792906457 332 772 332 99 99 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 58 58 58 1.00e+00 60 F C24H31NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:27,26,23,24,19,20,8,7,17,18,21,22,10,13,11,12,6,9,5,4,16,15,25,14,3,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,21.3,22.3,23.3/rA:58OONCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s3s4;s5;s3s10;s3;s12;s1s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s2s21s22;s23s24;s2;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2108199 0.1136567 0.0835981 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= 25200 NPrTT= 126913 LenC2= 20923 LenP2D= 63188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.72D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 312 313 315 316 316 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1136.31437492866 -1136.48749718209 -0.173122253432 -1136.76078087414 -0.273283692054 -1136.77475325020 -0.013972376059 -1136.78381008123 -0.009056831029 -1136.78528140969 -0.001471328464 -1136.78539430460 -0.000112894906 -1136.78540745989 -0.000013155290 -1136.78557527881 -0.000167818917 -1136.78559120934 -0.000015930530 -1136.78558744059 0.000003768748 -1136.78559188211 -0.000004441525 -1136.78559197761 -0.000000095495 -1136.78559198205 -0.000000004441 -1136.78559198228 -0.000000000235 -1136.78559198243 -0.000000000146 -1136.78559198248 -0.000000000052 -1136.78559198 17 1.130834121854e+03 -7.551901469769e+03 2.830902465287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353878 IEndB= 353878 NGot= 939524096 MDV= 939297415 LenX= 939297415 LenY= 939186750 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523180 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= 700000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 4.19D+02 8.14D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 8.70D+01 1.95D+00. 174 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 4.19D-01 6.05D-02. 174 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 1.15D-04 6.57D-04. 93 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 2.51D-08 1.29D-05. 5 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 1.90D-12 6.42D-08. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 1.80D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 797 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.184 12.639 301.182 4.591 15.716 222.030 419.143 35.000 498.667 16.289 43.716 451.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12421.600S Wed Mar 7 23:30:35 2018 -18.78721 -18.75949 -13.97572 -9.96749 -9.95778 -9.94746 -9.91436 -9.90731 -9.90714 -9.90685 -9.90620 -9.90581 -9.90487 -9.90481 -9.90312 -9.90209 -9.90026 -9.90014 -9.89703 -9.89620 -9.89130 -9.88731 -9.88578 -9.87990 -9.87730 -9.87280 -9.86978 -0.96225 -0.92866 -0.82580 -0.77982 -0.76964 -0.74441 -0.71838 -0.68821 -0.67955 -0.67569 -0.67139 -0.66859 -0.63652 -0.62568 -0.61146 -0.59326 -0.58081 -0.55499 -0.54762 -0.53629 -0.53217 -0.50787 -0.50194 -0.47642 -0.47406 -0.47003 -0.46354 -0.44107 -0.43649 -0.42591 -0.41386 -0.41144 -0.40898 -0.40809 -0.39870 -0.39725 -0.39008 -0.38782 -0.38383 -0.37521 -0.37237 -0.37080 -0.36271 -0.35439 -0.35212 -0.35011 -0.33627 -0.33058 -0.32811 -0.31797 -0.31487 -0.31251 -0.30878 -0.30420 -0.29993 -0.29064 -0.28556 -0.27663 -0.27428 -0.26974 -0.26777 -0.26653 -0.26306 -0.26128 -0.25639 -0.24906 -0.23631 -0.22694 -0.21973 -0.21334 -0.18440 -0.15025 -0.04431 -0.03844 -0.03120 -0.01896 0.04656 0.05036 0.07382 0.08116 0.08644 0.09449 0.09684 0.10079 0.10240 0.10596 0.10861 0.11451 0.11755 0.12132 0.12214 0.12971 0.13254 0.13325 0.13813 0.13967 0.14428 0.14595 0.14953 0.15429 0.15695 0.15890 0.16148 0.16245 0.16791 0.17071 0.17134 0.17494 0.17741 0.18701 0.19122 0.19248 0.19871 0.20149 0.20475 0.20626 0.21134 0.21660 0.21862 0.22481 0.22777 0.23428 0.23663 0.23948 0.24764 0.25086 0.25876 0.26359 0.26726 0.27235 0.27307 0.27772 0.28541 0.28748 0.29567 0.29875 0.30143 0.30568 0.30963 0.31140 0.31942 0.32319 0.33227 0.33514 0.34080 0.34295 0.34696 0.34929 0.35228 0.35550 0.35691 0.36245 0.36608 0.36959 0.37056 0.37346 0.38018 0.38167 0.38717 0.39321 0.40289 0.40460 0.40778 0.41734 0.41784 0.42016 0.42627 0.42870 0.43561 0.43976 0.44328 0.44897 0.45220 0.45867 0.46335 0.46920 0.47127 0.47804 0.48227 0.48374 0.48644 0.49175 0.50369 0.50431 0.51979 0.52484 0.52600 0.54243 0.55797 0.56555 0.57151 0.57895 0.58360 0.59490 0.59749 0.60723 0.61686 0.61991 0.62662 0.63310 0.63658 0.64458 0.66085 0.66439 0.67006 0.67914 0.70518 0.71735 0.72321 0.73803 0.76084 0.77350 0.79455 0.81387 0.82496 0.84367 0.85075 0.86284 0.86804 0.87882 0.89315 0.90914 0.93011 0.93226 0.94584 0.95964 0.96375 0.97146 0.97914 0.98047 0.98909 0.99444 0.99828 1.02484 1.03735 1.04114 1.04590 1.04829 1.05419 1.05760 1.06568 1.07676 1.08304 1.08844 1.09161 1.10200 1.11626 1.12283 1.13099 1.14619 1.15216 1.15480 1.16677 1.17274 1.18486 1.19028 1.21554 1.22771 1.23828 1.24951 1.28902 1.29752 1.30530 1.30830 1.32322 1.33660 1.34598 1.39264 1.43059 1.45437 1.48023 1.49950 1.51400 1.52008 1.56959 1.66338 1.77613 1.82491 22.30302 22.38461 22.48727 22.51565 22.55043 22.56007 22.56076 22.57529 22.58230 22.58892 22.61029 22.64865 22.65627 22.66648 22.67117 22.68798 22.69138 22.70009 22.70939 22.71436 22.73562 22.74332 22.78351 22.80032 31.58551 41.56114 41.57600 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.470409 -0.268560 -0.081373 -0.108625 -0.042464 -0.484770 -0.431044 -0.462436 -0.413562 -0.463801 -0.365121 -0.375522 -0.487701 0.027604 0.387227 0.367002 -0.361984 -0.411613 -0.364075 -0.428750 -0.366315 -0.355727 -0.229933 -0.244673 0.316210 -0.242326 -0.537779 0.208686 0.198182 0.206190 0.207128 0.202830 0.202147 0.221104 0.206480 0.168455 0.212622 0.191009 0.198333 0.196104 0.190348 0.206875 0.229740 0.215944 0.205668 0.342490 0.239032 0.285511 0.265226 0.252853 0.247945 0.237133 0.225802 0.224886 0.228579 0.219421 0.220226 0.243571 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 N C C C C C C C C C C C C C C C C C C C C C C C C -0.127919 -0.268560 -0.081373 0.100061 0.155718 -0.071452 -0.026067 -0.034853 -0.032485 -0.074459 0.021332 0.061094 -0.066089 0.027604 0.387227 0.367002 -0.122951 -0.126102 -0.098849 -0.175897 -0.118370 -0.118594 -0.004131 -0.019786 0.316210 -0.013747 0.145438 0.00000 -2.50519266e-02 4.95626066e-02 -4.98185272e-01 2.72183913e+02 1.26385595e+01 3.01181828e+02 4.59089048e+00 1.57160787e+01 2.22029958e+02 -11.9053 -5.6273 -2.0816 -0.0007 -0.0006 -0.0004 15.4060 22.1460 27.0328 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2231 21.7866 26.0383 31.1680 32.8424 46.1935 69.0328 80.2879 93.2633 98.4341 141.0908 154.9892 168.2626 183.9739 207.5799 219.0185 240.0142 248.4447 273.2827 295.0114 297.4038 309.7030 327.6728 343.6521 359.5410 369.2871 373.4890 400.4511 400.6155 412.6367 417.3693 437.5925 474.5250 484.8409 516.8126 541.7193 559.1073 566.3251 615.1264 630.2988 633.7834 664.7317 668.6623 704.8063 724.0627 737.0322 761.0360 762.3222 775.3455 778.0607 791.0542 802.0239 815.9251 820.9511 832.5165 854.2801 860.4353 875.2370 892.2007 908.8265 929.9621 933.9992 946.7758 955.6778 968.5197 971.1780 979.6857 989.0028 990.2389 995.4240 996.6065 1002.7408 1004.9151 1026.1733 1034.1269 1041.6168 1048.8957 1065.2178 1080.7340 1085.2316 1097.9128 1104.6872 1112.0287 1117.3588 1125.2845 1130.2122 1151.7318 1156.3659 1166.7943 1171.8608 1176.0801 1179.1685 1191.6877 1196.2471 1202.9707 1205.7724 1219.5457 1226.3083 1232.1010 1243.4943 1268.2935 1276.4102 1289.5358 1297.6854 1299.2686 1306.0081 1314.1607 1316.0031 1319.4705 1326.1401 1332.8982 1339.1000 1353.8667 1361.6036 1370.1050 1376.5666 1380.1297 1397.3489 1412.8984 1433.6886 1434.9266 1448.9162 1454.2089 1455.1864 1461.1437 1463.7825 1464.6367 1472.3325 1472.6981 1479.6411 1482.7054 1484.3633 1499.5047 1583.9546 1589.0956 1609.4781 1622.1350 2817.5569 2853.1147 2895.5572 2956.4406 2957.6964 2973.8065 2975.8812 2977.9483 2991.3469 2993.4364 3010.1017 3011.8453 3017.5312 3023.2927 3034.3496 3040.2544 3042.9771 3044.3747 3054.1850 3069.1466 3122.1897 3122.7950 3126.3674 3132.1933 3146.9211 3149.7385 3154.9986 3165.0099 3165.8346 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