Gaussian 09 GINC-KIMIK2066 CBGUSER 000145898 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.2115999999998 0 1 AuxInfo=1/0/N:17,21,15,19,11,13,12,10,22,23,16,18,24,14,8,7,6,9,20,5,3,1,4,2/CRV:9.3,12.3,13.3,19.3,23.1,24.1/rA:52OO1OO1CCCCCCCCCCCCCC3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s5;s6;s8s10;s9s11;s8;s7;s1s5;s15;s14s17;s14;s2s9;s19;s18;s3s20;s4s21s22;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;s21;s21;s22;s1;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9645.inp" -scrdir="/scratch/" chk=000145898.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145898 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 21 21 21 22 22 23 23 16 49 20 23 52 24 6 9 10 16 7 11 25 8 15 26 12 14 27 13 20 28 12 29 30 13 31 32 33 34 35 36 18 19 37 17 38 39 40 41 18 42 43 22 21 44 45 23 24 46 47 24 48 50 51 1.408 0.972 1.2301 1.412 0.9725 1.2289 1.5443 1.5447 1.5345 1.5512 1.5299 1.5245 1.1033 1.5571 1.5336 1.0971 1.5502 1.5595 1.1015 1.5432 1.4972 1.0988 1.5392 1.0984 1.094 1.5395 1.0948 1.0955 1.096 1.096 1.0949 1.0966 1.5235 1.5426 1.0993 1.5248 1.096 1.0976 1.0939 1.0931 1.5087 1.0976 1.0968 1.3427 1.5186 1.0984 1.096 1.5139 1.5064 1.0954 1.0953 1.481 1.0844 1.0908 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 23 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 15 7 7 7 12 12 14 5 5 5 13 13 20 5 5 5 12 12 29 6 6 6 13 13 31 8 8 8 10 10 33 9 9 9 11 11 35 8 8 8 18 18 19 7 7 7 17 17 38 1 1 1 5 5 40 15 15 15 18 18 42 14 14 17 14 14 14 21 21 44 2 2 9 19 19 19 24 24 46 18 18 24 3 3 3 20 20 50 4 4 21 1 3 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 49 52 9 10 16 10 16 16 7 11 25 11 25 25 8 15 26 15 26 26 12 14 27 14 27 27 13 20 28 20 28 28 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 18 19 37 19 37 37 17 38 39 38 39 39 5 40 41 40 41 41 18 42 43 42 43 43 17 22 22 21 44 45 44 45 45 9 23 23 24 46 47 46 47 47 24 48 48 20 50 51 50 51 51 21 22 22 108.0643 107.5093 99.2831 107.7941 113.9616 114.8499 111.0321 109.6525 112.7295 103.3999 108.4076 119.1592 106.6058 106.0159 108.8072 111.9867 109.5475 109.8314 109.121 107.5052 111.9149 111.0766 107.1328 112.536 106.3609 107.4521 104.2551 114.422 110.3133 112.4099 107.3861 107.8465 111.8016 109.5169 112.4579 108.0289 109.1517 105.6103 103.7594 112.1263 111.5754 111.209 110.6133 107.5938 113.6399 109.6591 109.8173 109.8722 107.3484 106.2181 106.3891 114.1845 109.6526 109.7628 110.243 106.6236 111.1301 110.4498 108.381 111.7693 106.8789 108.0596 110.7109 110.2912 110.2629 108.6713 109.8562 106.9625 107.5725 107.6791 108.6249 112.3018 113.698 106.768 112.404 109.2112 108.814 108.2939 111.394 106.5353 116.2953 123.8731 119.7992 112.6243 109.6783 110.1329 108.7689 108.5108 106.9519 121.3044 122.4124 116.2831 110.1137 109.442 111.3798 108.7647 108.6726 108.411 120.6526 122.1868 117.0134 110.6826 108.0375 108.8704 109.8648 109.7532 109.6004 122.0777 120.0647 117.7066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 49 49 49 52 52 52 9 9 9 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 15 15 15 26 26 26 6 6 6 8 8 8 26 26 26 7 7 7 14 14 14 27 27 27 7 7 7 12 12 12 27 27 27 5 5 5 20 20 20 28 28 28 5 5 13 13 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 8 8 19 19 37 37 8 8 8 18 18 18 37 37 37 7 7 7 38 38 38 39 39 39 15 15 42 42 43 43 14 14 17 17 14 14 14 44 44 44 45 45 45 2 2 2 9 9 9 19 19 46 46 47 47 18 18 48 48 1 1 1 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 16 16 16 23 23 23 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 5 40 41 20 50 51 7 11 25 7 11 25 7 11 25 13 20 28 13 20 28 13 20 28 12 29 30 12 29 30 12 29 30 1 40 41 1 40 41 1 40 41 8 15 26 8 15 26 8 15 26 13 31 32 13 31 32 13 31 32 12 14 27 12 14 27 12 14 27 17 38 39 17 38 39 17 38 39 10 33 34 10 33 34 10 33 34 18 19 37 18 19 37 18 19 37 11 35 36 11 35 36 11 35 36 2 23 2 23 2 23 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 17 22 17 22 17 22 21 44 45 21 44 45 21 44 45 18 42 43 18 42 43 18 42 43 14 22 14 22 14 22 24 48 24 48 24 46 47 24 46 47 24 46 47 3 50 51 3 50 51 4 22 4 22 4 22 4 21 4 21 85.4138 -153.3388 -38.0644 65.2282 -174.4457 -55.4895 177.7614 47.7569 -64.4655 -62.2603 167.7353 55.5129 59.6886 -70.3158 177.4617 -40.3475 -163.5336 74.6637 -154.9894 81.8245 -39.9782 79.8999 -43.2862 -165.0889 56.2641 -63.4346 179.4722 165.8575 46.1587 -70.9344 -68.314 171.9873 54.8942 178.6123 60.3049 -61.0657 67.5115 -50.7959 -172.1665 -60.4694 -178.7768 59.8526 60.165 -178.2338 -59.0522 -178.4051 -56.8039 62.3777 -58.6636 62.9375 -177.8809 -36.5887 -156.6968 82.5287 -162.5867 77.3052 -43.4693 77.3716 -42.7365 -163.511 -52.0834 -178.7944 64.1316 -174.9895 58.2995 -58.7745 67.4 -59.311 -176.385 179.4058 59.0948 -58.8141 -59.5835 -179.8945 62.1967 59.0281 -61.2829 -179.1917 49.6083 -73.7863 169.8549 175.5247 52.1302 -64.2286 -67.0737 169.5317 53.173 -50.7886 -175.4312 66.3687 -177.1571 58.2003 -59.9998 66.0901 -58.5525 -176.7526 18.9597 -102.268 138.1687 143.4457 22.2181 -97.3453 -98.0976 140.6747 21.1114 87.7587 -92.2154 -30.9124 149.1135 -149.0978 30.9282 -52.1802 71.0979 -173.8118 68.3898 -168.332 -53.2417 -177.2417 -53.9636 61.1267 10.7186 134.7345 -108.1041 131.4474 -104.5367 12.6247 -109.0562 14.9597 132.1211 46.6828 -135.4001 170.5778 -11.505 -71.3871 106.53 166.7196 45.4385 -72.0073 42.4428 -78.8383 163.716 -74.8839 163.835 46.3892 54.1646 -66.0468 178.0329 175.4372 55.2258 -60.6945 -67.8542 171.9344 56.0141 -48.6577 133.3351 72.0829 -105.9243 -171.0797 10.9131 -5.4641 179.0798 172.384 -3.0722 -56.0898 -175.5987 64.5421 65.708 -53.801 -173.6601 -178.2827 62.2084 -57.6508 0.5885 -118.641 120.78 -179.4378 61.3328 -59.2462 -144.9042 39.5624 -24.9843 159.4824 92.8496 -82.6838 175.1 -9.2728 -9.216 166.4111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 17421 LenP2D= 54974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.40D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00267 0.00421 0.00468 0.00485 0.00518 0.00579 0.00635 0.00671 0.00825 0.00835 0.01091 0.01113 0.01188 0.01479 0.01610 0.01971 0.02112 0.02299 0.02667 0.02730 0.02773 0.03205 0.03303 0.03446 0.03505 0.03701 0.03925 0.03971 0.04176 0.04255 0.04365 0.04565 0.04674 0.04713 0.04760 0.04836 0.04901 0.05033 0.05079 0.05134 0.05294 0.05338 0.05420 0.05503 0.05514 0.05629 0.05793 0.05903 0.05941 0.06019 0.06099 0.06470 0.06896 0.07042 0.07278 0.07393 0.07594 0.07946 0.08047 0.08070 0.08317 0.08376 0.08409 0.08767 0.09371 0.09539 0.10143 0.10988 0.11525 0.11696 0.11739 0.11918 0.12171 0.12992 0.13412 0.13941 0.14104 0.15086 0.15548 0.15979 0.16346 0.16539 0.16884 0.17456 0.18141 0.19150 0.19440 0.20330 0.21578 0.21729 0.22232 0.23032 0.23349 0.24636 0.24958 0.25350 0.25917 0.26390 0.26808 0.26924 0.27268 0.27606 0.28045 0.28392 0.28470 0.29072 0.29102 0.29207 0.29352 0.29577 0.29982 0.30710 0.31006 0.31455 0.31615 0.33270 0.33389 0.33549 0.33771 0.33838 0.33866 0.33882 0.33945 0.33972 0.34018 0.34045 0.34077 0.34126 0.34131 0.34136 0.34172 0.34197 0.34204 0.34234 0.34263 0.34283 0.34365 0.34511 0.34599 0.35019 0.35130 0.35508 0.42394 0.45010 0.52709 0.54419 0.54569 0.87299 0.91359 RFO step: Lambda=-1.82887024D-07. 1 2 0.00074510 0.00000080 0.00000069 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 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 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 2.78473 1.87078 2.38886 2.72928 1.88943 2.39796 2.95797 2.99382 2.92225 2.94364 2.91485 2.91981 2.10746 2.95142 2.91847 2.10246 2.93640 2.96290 2.10624 2.96649 2.88322 2.09759 2.93607 2.09586 2.09292 2.95323 2.08585 2.09193 2.10011 2.08845 2.08469 2.08681 2.89239 2.93390 2.10949 2.92377 2.09019 2.09632 2.08094 2.09116 2.86780 2.10230 2.08841 2.59257 2.91506 2.09636 2.08794 2.89049 2.88732 2.08613 2.09815 2.79204 2.07474 2.09614 2.10109 1.90632 1.85599 1.74554 1.87767 1.96213 2.02991 1.90609 1.93565 1.98425 1.81635 1.84022 2.09002 1.85405 1.86165 1.90703 1.95667 1.91220 1.91707 1.89543 1.87435 1.95476 1.95206 1.85935 1.95157 1.87373 1.86583 1.82482 2.00748 1.85765 1.96606 1.92571 1.87905 1.94181 1.89529 1.95671 1.89878 1.91695 1.85116 1.80801 1.96263 1.93479 1.95186 1.93931 1.86873 1.97452 1.90165 1.91629 1.92670 1.88848 1.85224 1.86692 1.91346 1.91886 1.95270 1.94005 1.87219 1.93702 1.94313 1.86349 1.94967 1.87033 1.89616 1.93531 1.92600 1.90836 1.90633 1.91735 1.86935 1.95606 1.81091 1.92188 1.93389 1.94288 1.89309 1.97600 1.88184 1.93629 1.88353 1.92201 1.85917 2.04012 2.13512 2.10725 1.97358 1.89303 1.92082 1.90121 1.90511 1.86696 2.14651 2.06649 2.06963 1.94474 1.95100 1.91888 1.90052 1.87814 1.86753 2.15786 2.10393 2.01969 1.95359 1.92728 1.91199 1.89926 1.89133 1.87852 2.13366 2.12788 2.02030 1.29719 -2.89866 -0.87565 -0.04121 2.07765 -2.13954 3.10433 0.80123 -1.15494 -1.05181 2.92827 0.97210 1.08427 -1.21883 3.10819 -0.62937 -2.79479 1.40922 -2.64405 1.47371 -0.60546 1.43262 -0.73280 -2.81198 0.99100 -1.09826 -3.13782 2.93016 0.84090 -1.19866 -1.16137 3.03255 0.99299 -3.02022 1.24923 -0.85908 1.34213 -0.67161 -2.77992 -0.91725 -2.93099 1.24389 1.00533 3.13477 -1.06926 -3.11686 -0.98742 1.09173 -1.01044 1.11900 -3.08504 -0.65936 -2.76987 1.42203 -2.89930 1.27337 -0.81791 1.28126 -0.82925 -2.92053 -0.90003 -3.10659 1.14376 -3.05313 1.02349 -1.00935 1.18496 -1.02160 -3.05444 -3.13888 1.02966 -1.02215 -1.01518 -3.12983 1.10155 1.04303 -1.07161 -3.12342 0.90363 -1.24637 3.01516 3.11046 0.96046 -1.06120 -1.13150 3.00168 0.98002 -0.88845 -3.07193 1.14424 -3.09674 1.00296 -1.06405 1.14046 -1.04302 -3.11003 0.24435 -1.87627 2.35280 2.43608 0.31546 -1.73866 -1.74667 2.41589 0.36177 1.66947 -1.50841 -0.41943 2.68588 -2.54648 0.55882 -0.96018 1.17592 -3.08737 1.12701 -3.02008 -1.00019 -3.13707 -1.00097 1.01892 0.24889 2.34455 -1.84602 2.36666 -1.82087 0.27174 -1.82940 0.26627 2.35888 0.78938 -2.39240 2.96918 -0.21259 -1.23909 1.86232 2.92224 0.81155 -1.22537 0.74584 -1.36485 2.88141 -1.31367 2.85883 0.82191 0.90372 -1.17864 3.07493 3.02992 0.94756 -1.08205 -1.20770 2.99312 0.96351 -0.80786 2.37323 1.27353 -1.82856 -2.98682 0.19427 -0.11863 3.08832 2.98127 -0.09496 -0.96215 -3.09318 1.11857 1.14389 -0.98714 -3.05857 -3.10647 1.04568 -1.02575 -0.06931 -2.20424 2.04103 3.10688 0.97195 -1.06596 -2.56789 0.62866 -0.40795 2.78859 1.61050 -1.47614 3.09641 -0.09994 -0.10766 2.97918 -0.00003 0.00000 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0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00008 0.00009 0.00000 -0.00004 -0.00001 -0.00003 0.00005 0.00003 0.00002 0.00005 -0.00007 -0.00004 -0.00013 0.00040 -0.00003 -0.00021 0.00000 0.00003 0.00000 -0.00003 0.00444 0.00449 0.00457 -0.00078 -0.00094 -0.00077 -0.00040 -0.00037 -0.00044 -0.00046 -0.00043 -0.00050 -0.00067 -0.00064 -0.00070 0.00053 0.00051 0.00053 0.00056 0.00054 0.00055 0.00084 0.00082 0.00083 0.00026 0.00016 0.00002 0.00036 0.00026 0.00012 0.00023 0.00013 -0.00001 -0.00011 -0.00001 -0.00019 -0.00044 -0.00034 -0.00052 -0.00023 -0.00013 -0.00031 0.00023 0.00025 0.00026 0.00022 0.00024 0.00025 0.00026 0.00028 0.00029 0.00011 0.00008 0.00008 0.00024 0.00021 0.00020 0.00019 0.00017 0.00016 0.00012 0.00009 0.00012 0.00004 0.00001 0.00004 0.00004 0.00001 0.00004 -0.00007 -0.00006 -0.00008 -0.00007 -0.00007 -0.00009 -0.00005 -0.00005 -0.00007 -0.00031 -0.00040 -0.00040 -0.00027 -0.00036 -0.00036 -0.00028 -0.00036 -0.00037 0.00003 0.00001 0.00003 -0.00005 -0.00007 -0.00005 -0.00003 -0.00005 -0.00004 -0.00049 -0.00048 -0.00055 -0.00041 -0.00040 -0.00047 -0.00035 -0.00034 -0.00041 -0.00048 -0.00044 -0.00058 -0.00055 -0.00062 -0.00059 0.00013 0.00020 0.00016 0.00028 0.00036 0.00031 0.00045 0.00053 0.00048 0.00025 0.00034 0.00025 0.00031 0.00040 0.00031 0.00033 0.00042 0.00033 -0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00004 -0.00003 -0.00003 -0.00006 -0.00006 -0.00007 -0.00009 -0.00002 -0.00003 -0.00005 0.00009 0.00011 0.00008 0.00011 0.00013 0.00010 0.00009 0.00011 0.00008 -0.00004 -0.00004 -0.00005 -0.00004 -0.00006 -0.00005 0.00009 0.00004 0.00008 0.00003 0.00002 0.00009 0.00008 0.00004 0.00011 0.00010 0.00005 0.00011 0.00010 -0.00009 0.00012 0.00025 -0.00012 0.00009 0.00022 0.00005 0.00006 -0.00001 -0.00001 0.00003 0.00004 -0.00012 -0.00013 -0.00007 -0.00007 2.78487 1.87075 2.38892 2.72940 1.88966 2.39791 2.95800 2.99375 2.92210 2.94355 2.91486 2.91980 2.10747 2.95143 2.91847 2.10249 2.93640 2.96288 2.10625 2.96649 2.88304 2.09762 2.93606 2.09588 2.09293 2.95330 2.08586 2.09192 2.10013 2.08848 2.08468 2.08683 2.89240 2.93394 2.10950 2.92378 2.09020 2.09633 2.08093 2.09116 2.86783 2.10230 2.08842 2.59253 2.91509 2.09637 2.08795 2.89042 2.88736 2.08615 2.09814 2.79209 2.07476 2.09611 2.10111 1.90619 1.85580 1.74569 1.87760 1.96230 2.02981 1.90618 1.93544 1.98409 1.81645 1.84025 2.09003 1.85407 1.86166 1.90698 1.95676 1.91214 1.91706 1.89544 1.87434 1.95482 1.95206 1.85930 1.95156 1.87372 1.86583 1.82492 2.00753 1.85748 1.96600 1.92573 1.87912 1.94176 1.89542 1.95650 1.89882 1.91691 1.85131 1.80800 1.96268 1.93472 1.95186 1.93932 1.86874 1.97459 1.90166 1.91629 1.92673 1.88837 1.85225 1.86697 1.91355 1.91887 1.95263 1.93998 1.87220 1.93704 1.94315 1.86350 1.94966 1.87031 1.89613 1.93528 1.92604 1.90838 1.90633 1.91734 1.86933 1.95582 1.81086 1.92197 1.93407 1.94287 1.89315 1.97599 1.88185 1.93632 1.88352 1.92200 1.85918 2.04009 2.13514 2.10724 1.97360 1.89304 1.92080 1.90120 1.90509 1.86698 2.14650 2.06640 2.06973 1.94474 1.95096 1.91887 1.90049 1.87819 1.86756 2.15788 2.10398 2.01962 1.95356 1.92714 1.91239 1.89922 1.89112 1.87853 2.13368 2.12788 2.02027 1.30163 -2.89417 -0.87108 -0.04199 2.07671 -2.14031 3.10393 0.80086 -1.15538 -1.05228 2.92784 0.97160 1.08361 -1.21947 3.10748 -0.62883 -2.79427 1.40975 -2.64349 1.47425 -0.60491 1.43346 -0.73198 -2.81115 0.99126 -1.09810 -3.13780 2.93052 0.84116 -1.19854 -1.16114 3.03268 0.99298 -3.02033 1.24922 -0.85927 1.34168 -0.67195 -2.78044 -0.91748 -2.93112 1.24358 1.00555 3.13502 -1.06900 -3.11665 -0.98718 1.09199 -1.01019 1.11928 -3.08474 -0.65925 -2.76979 1.42211 -2.89906 1.27358 -0.81771 1.28146 -0.82908 -2.92037 -0.89990 -3.10650 1.14388 -3.05309 1.02350 -1.00931 1.18500 -1.02160 -3.05440 -3.13895 1.02959 -1.02224 -1.01525 -3.12990 1.10146 1.04298 -1.07166 -3.12349 0.90332 -1.24676 3.01475 3.11019 0.96010 -1.06156 -1.13178 3.00132 0.97965 -0.88842 -3.07192 1.14427 -3.09679 1.00289 -1.06410 1.14043 -1.04307 -3.11007 0.24386 -1.87675 2.35225 2.43567 0.31506 -1.73913 -1.74702 2.41555 0.36136 1.66899 -1.50885 -0.42001 2.68533 -2.54710 0.55824 -0.96005 1.17612 -3.08721 1.12729 -3.01972 -0.99987 -3.13661 -1.00044 1.01941 0.24913 2.34489 -1.84578 2.36696 -1.82047 0.27205 -1.82906 0.26669 2.35921 0.78936 -2.39242 2.96920 -0.21258 -1.23912 1.86228 2.92221 0.81151 -1.22543 0.74578 -1.36492 2.88132 -1.31368 2.85880 0.82186 0.90381 -1.17853 3.07502 3.03004 0.94769 -1.08195 -1.20762 2.99323 0.96358 -0.80790 2.37320 1.27348 -1.82860 -2.98687 0.19423 -0.11854 3.08836 2.98135 -0.09493 -0.96213 -3.09310 1.11864 1.14394 -0.98703 -3.05847 -3.10642 1.04580 -1.02565 -0.06941 -2.20412 2.04128 3.10675 0.97204 -1.06574 -2.56783 0.62872 -0.40797 2.78859 1.61054 -1.47610 3.09629 -0.10007 -0.10773 2.97910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000017 0.004731 0.000745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.405633e-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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 21 21 21 22 22 23 23 16 49 20 23 52 24 6 9 10 16 7 11 25 8 15 26 12 14 27 13 20 28 12 29 30 13 31 32 33 34 35 36 18 19 37 17 38 39 40 41 18 42 43 22 21 44 45 23 24 46 47 24 48 50 51 1.4736 0.99 1.2641 1.4443 0.9998 1.2689 1.5653 1.5843 1.5464 1.5577 1.5425 1.5451 1.1152 1.5618 1.5444 1.1126 1.5539 1.5679 1.1146 1.5698 1.5257 1.11 1.5537 1.1091 1.1075 1.5628 1.1038 1.107 1.1113 1.1052 1.1032 1.1043 1.5306 1.5526 1.1163 1.5472 1.1061 1.1093 1.1012 1.1066 1.5176 1.1125 1.1051 1.3719 1.5426 1.1093 1.1049 1.5296 1.5279 1.1039 1.1103 1.4775 1.0979 1.1092 1.1119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 23 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 15 7 7 7 12 12 14 5 5 5 13 13 20 5 5 5 12 12 29 6 6 6 13 13 31 8 8 8 10 10 33 9 9 9 11 11 35 8 8 8 18 18 19 7 7 7 17 17 38 1 1 1 5 5 40 15 15 15 18 18 42 14 14 17 14 14 14 21 21 44 2 2 9 19 19 19 24 24 46 18 18 24 3 3 3 20 20 50 4 4 21 1 3 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 49 52 9 10 16 10 16 16 7 11 25 11 25 25 8 15 26 15 26 26 12 14 27 14 27 27 13 20 28 20 28 28 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 18 19 37 19 37 37 17 38 39 38 39 39 5 40 41 40 41 41 18 42 43 42 43 43 17 22 22 21 44 45 44 45 45 9 23 23 24 46 47 46 47 47 24 48 48 20 50 51 50 51 51 21 22 22 109.2241 106.3402 100.0119 107.5825 112.4219 116.3051 109.2107 110.9046 113.6893 104.0695 105.4366 119.7496 106.2292 106.6648 109.2645 112.109 109.5607 109.8399 108.5999 107.3923 111.9993 111.8447 106.5331 111.817 107.3566 106.9042 104.5546 115.0204 106.4354 112.6469 110.3351 107.6617 111.2577 108.5919 112.111 108.7921 109.8329 106.0639 103.5913 112.4502 110.8552 111.8334 111.1143 107.0703 113.1316 108.9566 109.7953 110.3918 108.2017 106.1256 106.9669 109.6335 109.9426 111.8814 111.1568 107.2688 110.983 111.3334 106.7699 111.7076 107.1621 108.6419 110.8853 110.3519 109.3407 109.2246 109.856 107.1056 112.0742 103.7574 110.1156 110.8037 111.3191 108.466 113.2167 107.8214 110.9415 107.9185 110.1231 106.5229 116.89 122.3332 120.7363 113.0779 108.4624 110.0546 108.9314 109.1549 106.9688 122.9861 118.401 118.5813 111.4254 111.784 109.9435 108.8916 107.6097 107.0015 123.6364 120.5465 115.7197 111.9327 110.4248 109.5488 108.8194 108.365 107.6314 122.2495 121.9184 115.7545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 49 49 49 52 52 52 9 9 9 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 15 15 15 26 26 26 6 6 6 8 8 8 26 26 26 7 7 7 14 14 14 27 27 27 7 7 7 12 12 12 27 27 27 5 5 5 20 20 20 28 28 28 5 5 13 13 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 8 8 19 19 37 37 8 8 8 18 18 18 37 37 37 7 7 7 38 38 38 39 39 39 15 15 42 42 43 43 14 14 17 17 14 14 14 44 44 44 45 45 45 2 2 2 9 9 9 19 19 46 46 47 47 18 18 48 1 1 1 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 16 16 16 23 23 23 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 5 40 41 20 50 51 7 11 25 7 11 25 7 11 25 13 20 28 13 20 28 13 20 28 12 29 30 12 29 30 12 29 30 1 40 41 1 40 41 1 40 41 8 15 26 8 15 26 8 15 26 13 31 32 13 31 32 13 31 32 12 14 27 12 14 27 12 14 27 17 38 39 17 38 39 17 38 39 10 33 34 10 33 34 10 33 34 18 19 37 18 19 37 18 19 37 11 35 36 11 35 36 11 35 36 2 23 2 23 2 23 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 17 22 17 22 17 22 21 44 45 21 44 45 21 44 45 18 42 43 18 42 43 18 42 43 14 22 14 22 14 22 24 48 24 48 24 46 47 24 46 47 24 46 47 3 50 51 3 50 51 4 22 4 22 4 22 4 21 4 74.3237 -166.0809 -50.1713 -2.361 119.0405 -122.5865 177.8651 45.9072 -66.1732 -60.2646 167.7776 55.6972 62.1242 -69.8336 178.0859 -36.06 -160.1296 80.7424 -151.493 84.4374 -34.6906 82.0832 -41.9864 -161.1144 56.7802 -62.9257 -179.7839 167.8858 48.1799 -68.6783 -66.5417 173.7523 56.8941 -173.046 71.5754 -49.2217 76.8981 -38.4805 -159.2776 -52.5545 -167.9331 71.2697 57.6011 179.6092 -61.2642 -178.583 -56.5749 62.5516 -57.8941 64.114 -176.7595 -37.7785 -158.7021 81.4764 -166.1177 72.9586 -46.8628 73.411 -47.5126 -167.3341 -51.5678 -177.9946 65.5325 -174.9317 58.6415 -57.8314 67.8932 -58.5336 -175.0065 -179.8448 58.995 -58.5651 -58.1657 -179.3259 63.114 59.7614 -61.3988 -178.9589 51.7744 -71.4115 172.7559 178.2163 55.0303 -60.8023 -64.8303 171.9837 56.1512 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2115999999998 AuxInfo=1/0/N:17,21,15,19,11,13,12,10,22,23,16,18,24,14,8,7,6,9,20,5,3,1,4,2/CRV:9.3,12.3,13.3,19.3,23.1,24.1/rA:52OO1OO1CCCCCCCCCCCCCC3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s5;s6;s8s10;s9s11;s8;s7;s1s5;s15;s14s17;s14;s2s9;s19;s18;s3s20;s4s21s22;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;s21;s21;s22;s1;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6213967 0.1121358 0.1018021 -9.97325 -9.94475 -9.94474 -9.92969 -9.92242 -9.92043 -9.91662 -9.90861 -9.90739 -9.90679 -9.90661 -9.90628 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0.00199 -0.00086 -0.00251 -0.01320 -0.00922 -0.02264 -0.00099 -0.02669 -0.01294 0.00127 0.00824 -0.01131 -0.03603 0.03177 -0.00707 0.02223 -0.05796 0.01651 -0.01768 -0.07226 0.03095 -0.02597 -0.02910 -0.01749 0.02193 0.06863 0.03243 0.01713 0.01453 0.00655 -0.01442 -0.01617 0.01409 0.00374 -0.00573 0.00598 -0.01286 -0.00584 -0.00395 -0.02284 0.01048 -0.02406 -0.00829 0.01324 0.01682 -0.01956 0.01131 -0.00841 -0.00262 -0.00749 -0.01706 0.09389 -0.01588 -0.01984 0.00794 0.00370 0.00704 -0.00168 -0.03475 -0.00223 0.00084 -0.00765 -0.00679 0.14138 0.93345 -0.12623 -0.07219 -0.01706 0.08414 0.09646 0.07119 -0.07007 0.06376 -0.31505 -0.23541 -0.11684 0.46109 0.48315 0.18963 -0.03139 0.05531 -0.20252 -0.59044 0.47731 0.30032 -0.20785 -0.21355 0.10770 0.12908 -0.02437 0.15794 0.01727 0.05759 0.03622 -0.54396 -0.13898 -0.07067 -0.20857 0.19822 0.04510 -0.09740 -0.07433 0.02250 -0.02182 -0.06649 0.17584 0.22519 0.05739 0.15804 0.19089 -0.14769 0.06251 -0.00330 0.01258 0.09870 -0.03050 0.18213 -0.34251 0.06020 -0.00170 -0.09912 0.15147 0.01326 0.11861 -0.04854 -0.00409 0.17304 0.17103 0.06922 -0.07460 0.08271 0.12197 0.14607 -0.18391 -0.13685 0.19136 0.30551 0.22912 0.36634 0.34334 0.22239 -0.15774 -0.03794 -0.26652 -0.03669 0.17521 0.08513 0.18358 0.03375 0.17959 0.00923 -0.08933 -0.16158 0.02864 0.07428 0.02201 -0.04955 -0.04368 0.00996 0.08337 -0.04569 -0.05160 -0.05734 0.00222 -0.09574 0.04569 -0.01077 -0.01182 0.02304 -0.00161 -0.03409 -0.08159 0.04323 0.02977 0.03573 0.02034 0.10826 -0.05127 0.11951 0.57157 -0.03122 0.07879 0.04919 -0.23061 -0.27849 -1.06318 0.97150 0.68244 0.77267 0.23715 0.43520 -0.35371 -0.19893 -0.39157 0.04532 -0.34438 -0.24886 0.18083 0.16513 0.33246 0.20469 0.08308 0.53628 -0.20836 0.15785 0.36185 0.23819 0.06339 0.21193 -0.20426 -0.08522 -0.19083 0.05067 -0.06946 -0.08458 0.00078 0.07044 0.08541 0.12773 0.24944 0.01778 -0.05869 -0.16859 0.23934 -0.06416 -0.10707 0.15217 -0.12562 -0.03557 -0.38973 -0.01952 -0.08731 -0.04892 0.01441 -0.00604 -0.04709 0.04754 -0.06006 -0.34790 0.02584 0.18305 -0.15254 -0.00480 0.00743 0.01424 -0.00500 0.01123 0.01396 0.01230 0.00326 -0.02688 -0.00230 0.00150 0.00509 -0.01580 -0.02796 -0.01620 0.00034 -0.00100 0.00012 0.01400 0.00562 -0.01666 -0.00150 -0.00011 0.00860 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 -0.4513 1.1678 -1.2964 1.8023 -212.4574 -139.2360 -140.6894 -4.1326 26.9078 -1.3105 -48.3298 24.8916 23.4382 -4.1326 26.9078 -1.3105 -238.6921 8.6485 -2.1394 47.9451 90.2303 -37.0219 0.0660 -1.6725 8.3416 -8.3339 -13794.3527 -1891.2248 -626.2550 -32.4212 878.6643 -77.6094 -25.4227 7.0914 -3.1546 -2266.1322 -1939.3030 -406.4400 -28.4512 -35.5321 -8.2830 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:17,21,15,19,11,13,12,10,22,23,16,18,24,14,8,7,6,9,20,5,3,1,4,2/CRV:9.3,12.3,13.3,19.3,23.1,24.1/rA:52OO1OO1CCCCCCCCCCCCCC3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s5;s6;s8s10;s9s11;s8;s7;s1s5;s15;s14s17;s14;s2s9;s19;s18;s3s20;s4s21s22;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;s21;s21;s22;s1;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6069052 0.1086667 0.0983504 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= 278 278 278 278 279 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 17317 LenP2D= 54556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.32D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 276 276 277 278 279 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1077.82777104985 -1078.01018270461 -0.182411654762 -1078.19873110218 -0.188548397569 -1076.78295932834 1.415771773844 -1078.20077434057 -1.417815012234 -1078.35823215374 -0.157457813166 -1078.36284644696 -0.004614293224 -1078.36361955336 -0.000773106399 -1078.36370776417 -0.000088210810 -1078.36371567160 -0.000007907427 -1078.36470777399 -0.000992102398 -1078.36471867890 -0.000010904903 -1078.36471608679 0.000002592112 -1078.36471902978 -0.000002942994 -1078.36471911413 -0.000000084354 -1078.36471911714 -0.000000003009 -1078.36471911768 -0.000000000538 -1078.36471911771 -0.000000000032 -1078.36471911776 -0.000000000044 -1078.36471912 19 1.074591276765e+03 -6.946142578357e+03 2.577499785914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 402653184 MDV= 402472683 LenX= 402472683 LenY= 402384626 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77547048e-01 4.59446938e-01 -5.10056844e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028891597 -0.022172066 0.014978245 -0.031812857 0.016239147 0.022098410 -0.013537919 -0.027997922 0.007115394 0.055455012 -0.005711966 -0.021389280 0.015052866 -0.002950217 -0.008826691 0.008042935 0.001768959 0.007922983 0.000724204 -0.000907839 -0.010394973 -0.002985928 0.001198699 0.008933503 -0.007282518 0.007858911 0.000357688 0.004144730 0.000751964 -0.001223885 0.003415350 0.007979615 -0.000522555 0.003145582 0.001689148 -0.001444560 -0.002278407 0.012924680 -0.003716833 0.000659603 -0.002770104 -0.011067875 -0.005420418 0.000070772 0.004336046 0.012719588 0.020449036 -0.010261898 0.003064230 0.000734120 -0.003674481 -0.021956241 0.010804731 0.006933201 -0.006042191 -0.000399130 0.005621974 0.018928234 -0.007929923 -0.012742180 -0.002146415 -0.003556377 -0.006428701 0.011827099 -0.019203469 -0.002238634 -0.001679253 0.005698699 0.001248564 -0.028109149 0.015232429 0.014604738 0.000011765 -0.004500531 -0.006593630 -0.000719464 -0.000450790 0.009231153 0.002378388 0.002323064 -0.007321732 0.006813980 -0.006142864 -0.005182333 -0.001148204 0.002010665 -0.006887672 -0.005363683 -0.006770965 0.001997803 0.003138161 0.005537948 -0.001446358 0.002034925 0.002394976 0.006577951 0.001223683 -0.001388697 0.009408387 0.003928760 -0.005218345 -0.001751394 -0.006472239 -0.005128091 0.003092008 -0.002799617 0.002611380 -0.004673782 -0.003549076 -0.000353673 0.009413347 -0.003963718 0.005732581 0.001196619 0.000148510 -0.000681548 -0.007277867 -0.005266002 0.004294270 -0.000922578 0.012689902 0.003852144 0.000247310 -0.002436471 0.001038040 0.008644379 0.006889187 0.002058077 -0.000460183 -0.001634838 0.000985528 -0.006360650 -0.004897713 -0.004383235 0.001438916 0.005972613 -0.004338838 0.000434731 0.000877415 -0.000710167 0.008078985 0.004722703 0.005671891 -0.002738486 0.002685706 -0.015711208 0.002244642 0.005700472 -0.005128217 -0.000209317 0.007905744 0.003906910 -0.015037428 -0.013907427 0.008687798 0.004638977 0.055455012 0.009978613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1078.39911978398 -1078.39914858821 -0.000028804235 -1078.39914798766 0.000000600555 -1078.39914893666 -0.000000948998 -1078.39914903481 -0.000000098156 -1078.39914907114 -0.000000036332 -1078.39914907261 -0.000000001466 -1078.39914907277 -0.000000000163 -1078.39914907280 -0.000000000027 -1078.39914907 9 1.073004673180e+03 -6.879254807737e+03 2.544609757962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 402653184 MDV= 402472683 LenX= 402472683 LenY= 402384626 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.774605 -18.770939 -18.748167 -18.745431 -9.997268 -9.981416 -9.953863 -9.951419 -9.941424 -9.935531 -9.931038 -9.927149 -9.925665 -9.920870 -9.919048 -9.918390 -9.917849 -9.917758 -9.914004 -9.912827 -9.909794 -9.907477 -9.906118 -9.904238 -0.970788 -0.940617 -0.937341 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0.89221 0.01879 0.03684 0.12032 1.17432 0.81390 0.71919 0.64413 0.85969 0.86942 0.89772 0.02582 0.04414 0.20917 1.17428 0.81408 0.71680 0.67579 0.86885 0.89232 0.90124 0.13529 0.15922 0.25961 1.17428 0.81417 0.71921 0.65664 0.85257 0.89381 0.91580 0.09793 0.17403 0.27335 1.17427 0.81413 0.71756 0.67308 0.86271 0.89569 0.90309 0.07154 0.19338 0.20362 1.17429 0.81418 0.71904 0.65182 0.89051 0.83769 0.92861 0.14340 0.09891 0.21052 1.17431 0.81392 0.71757 0.64561 0.86795 0.86294 0.89508 0.09182 0.01446 0.15885 1.17428 0.81415 0.72020 0.66378 0.85882 0.89770 0.90576 0.06431 0.17711 0.21529 1.17438 0.81409 0.73638 0.67869 0.90532 0.78641 0.89862 0.23162 0.14785 0.14271 1.17424 0.81413 0.71961 0.69841 0.89427 0.88217 0.90688 0.17918 0.14860 0.22159 1.17452 0.81382 0.76195 0.40008 0.92463 0.89799 0.70390 -0.17822 -0.17681 0.14484 1.17427 0.81421 0.72048 0.64596 0.86505 0.88772 0.91119 0.07293 0.17425 0.19882 1.17468 0.81369 0.79473 0.38890 0.84242 0.85431 0.73872 0.11301 0.07236 0.07345 1.17424 0.81413 0.72256 0.66481 0.87232 0.89712 0.91633 0.09471 0.17980 0.20744 1.17438 0.81393 0.74493 0.63624 0.91862 0.91578 0.78895 0.12727 0.20424 0.25072 1.17434 0.81413 0.74250 0.61879 0.80854 0.89425 0.91399 0.10213 0.14479 0.16132 1.17464 0.81390 0.79270 0.35009 0.84683 0.92471 0.68697 0.03647 0.03794 0.15609 0.51558 0.26352 0.51693 0.26132 0.51390 0.26002 0.51395 0.24425 0.51309 0.26681 0.51525 0.26397 0.51622 0.26408 0.51581 0.25085 0.51581 0.27730 0.51651 0.24962 0.50992 0.22286 0.51563 0.26683 0.51013 0.25671 0.51571 0.25654 0.51325 0.26501 0.51662 0.22014 0.51918 0.26312 0.50813 0.27018 0.51346 0.24595 0.51245 0.27145 0.51643 0.26145 0.50888 0.24538 0.50694 0.26638 0.51089 0.23049 0.49063 0.16729 0.51009 0.26212 0.50815 0.27516 0.46905 0.16273 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 O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.420428 -0.238548 -0.447931 -0.231280 0.389414 -0.121371 -0.132427 -0.071962 -0.257485 -0.597480 -0.571805 -0.509053 -0.468967 -0.242508 -0.491407 -0.516059 -0.639073 0.533308 -0.464877 0.133726 -0.543477 -0.575050 -0.374790 0.179661 0.220897 0.221748 0.226082 0.241796 0.220098 0.220783 0.219704 0.233342 0.206886 0.233871 0.267216 0.217546 0.233163 0.227750 0.221740 0.263240 0.217690 0.221693 0.240589 0.216099 0.222122 0.245739 0.226679 0.258617 0.342081 0.227790 0.216688 0.368221 0.00000 3.21343123e-01 6.84242939e-01 -1.44411079e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8168 1.7392 -0.3671 1.9562 -232.0290 -139.6747 -141.7706 -5.8299 15.3694 -2.1718 -60.8709 31.4834 29.3875 -5.8299 15.3694 -2.1718 -123.2404 11.4528 -4.0959 54.8729 114.1854 31.5287 5.0672 1.2919 9.3466 2.7267 -15736.6056 -1944.8729 -624.3251 -131.1434 227.9969 -69.4101 -16.8646 -32.1513 16.1475 -2385.5474 -1999.1965 -418.7721 -105.5101 -53.1939 -9.7724 0 -1078.3991491 9.235E-9 3.876E-5 -45.2560169,23.4071394,21.8488775,-4.3344141,11.4267522,-1.6146491 C01 [X(C20H28O4)] 0.3213431 0.6842429 -0.1444111 @ -0.000011155 0.000017676 -0.000067612 -0.000086083 0.000018705 0.000071852 0.000041089 -0.000172780 -0.000094178 -0.000044060 0.000023255 0.000027488 0.000017325 0.000015072 0.000024080 -0.000018106 -0.000012257 -0.000020622 0.000016008 0.000013357 -0.000015341 0.000000235 -0.000012159 0.000026890 -0.000100098 -0.000079464 0.000070224 0.000005126 0.000053022 -0.000006636 0.000031503 0.000021563 0.000007443 0.000016136 0.000017314 0.000027449 -0.000041018 -0.000009527 -0.000036303 -0.000041995 0.000023513 -0.000015969 -0.000013743 -0.000006275 0.000009922 -0.000021733 -0.000064693 -0.000024121 -0.000019429 0.000029846 -0.000006838 0.000047100 -0.000003043 -0.000014323 0.000003027 -0.000000859 0.000009321 0.000155535 0.000008700 -0.000145679 -0.000006643 0.000010257 0.000036858 -0.000081133 0.000018855 0.000034913 -0.000083803 -0.000013745 -0.000005669 0.000107592 0.000016562 -0.000039422 0.000001713 -0.000012886 -0.000010186 -0.000012028 0.000009695 0.000012203 0.000002345 0.000007405 -0.000009804 0.000038848 -0.000034633 -0.000015895 0.000004850 -0.000016717 -0.000010282 -0.000014190 -0.000033678 0.000015302 -0.000007601 -0.000003557 -0.000020499 -0.000004131 -0.000006734 -0.000008513 0.000003745 0.000001286 0.000010858 0.000007645 -0.000010733 -0.000008405 -0.000004951 -0.000014474 -0.000003742 -0.000013138 -0.000005987 -0.000013839 0.000001452 0.000011293 0.000019027 -0.000008630 0.000014510 -0.000012729 -0.000002834 0.000003367 -0.000018528 -0.000009143 -0.000004349 0.000017783 0.000028483 0.000010093 -0.000007596 -0.000009174 0.000010057 0.000004619 0.000002361 0.000011823 -0.000005775 0.000008163 0.000006016 -0.000000278 0.000005318 0.000006595 0.000020641 0.000014263 0.000005700 0.000004324 0.000003327 0.000013735 0.000011443 0.000019193 0.000018848 -0.000003050 0.000020025 0.000003578 0.000049153 0.000009306 -0.000027054 0.000008848 0.000066517 0.000012745 -0.000011684 -0.000023409 0.000111161 0.000132880 304.2115999999998 AuxInfo=1/0/N:17,21,15,19,11,13,12,10,22,23,16,18,24,14,8,7,6,9,20,5,3,1,4,2/CRV:9.3,12.3,13.3,19.3,23.1,24.1/rA:52OO1OO1CCCCCCCCCCCCCC3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s5;s6;s8s10;s9s11;s8;s7;s1s5;s15;s14s17;s14;s2s9;s19;s18;s3s20;s4s21s22;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;s21;s21;s22;s1;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000145898 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:17,21,15,19,11,13,12,10,22,23,16,18,24,14,8,7,6,9,20,5,3,1,4,2/CRV:9.3,12.3,13.3,19.3,23.1,24.1/rA:52OO1OO1CCCCCCCCCCCCCC3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s5;s6;s8s10;s9s11;s8;s7;s1s5;s15;s14s17;s14;s2s9;s19;s18;s3s20;s4s21s22;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;s21;s21;s22;s1;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10668.inp" -scrdir="/scratch/" chk=000145898-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145898 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000246 0.000059 0.029059 0.007326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.982947e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2183.2412433302 296 688 296 90 90 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 52 52 52 1.00e+00 60 F C20H28O4 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 0 304.2115999999998 AuxInfo=1/0/N:17,21,15,19,11,13,12,10,22,23,16,18,24,14,8,7,6,9,20,5,3,1,4,2/CRV:9.3,12.3,13.3,19.3,23.1,24.1/rA:52OO1OO1CCCCCCCCCCCCCC3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s5;s6;s8s10;s9s11;s8;s7;s1s5;s15;s14s17;s14;s2s9;s19;s18;s3s20;s4s21s22;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;s21;s21;s22;s1;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6069053 0.1086667 0.0983504 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= 20100 NPrTT= 101164 LenC2= 17317 LenP2D= 54556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.32D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 283 284 284 284 284 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1077.90465791132 -1078.06862661676 -0.163968705444 -1078.20763525524 -0.139008638480 -1075.51753468880 2.690100566440 -1077.99328061556 -2.475745926763 -1078.30690183675 -0.313621221186 -1078.28301804947 0.023883787281 -1078.38553212771 -0.102514078244 -1078.39748900195 -0.011956874239 -1078.39807995885 -0.000590956900 -1078.39812829444 -0.000048335590 -1078.39813800043 -0.000009705986 -1078.39909812872 -0.000960128294 -1078.39910691071 -0.000008781994 -1078.39910490031 0.000002010403 -1078.39910731012 -0.000002409808 -1078.39910737968 -0.000000069565 -1078.39910738749 -0.000000007808 -1078.39910738884 -0.000000001352 -1078.39910738894 -0.000000000099 -1078.39910738887 0.000000000069 -1078.39910738902 -0.000000000145 -1078.39910739 22 1.073004840488e+03 -6.879255167553e+03 2.544609976346e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285550 IEndB= 285550 NGot= 402653184 MDV= 402472187 LenX= 402472187 LenY= 402384130 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652364 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= 760000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 4.22D+02 1.28D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.98D+02 3.68D+00. 156 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 3.87D-01 4.91D-02. 156 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 1.55D-04 8.46D-04. 82 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 1.32D-08 5.96D-06. 6 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 1.29D-12 7.19D-08. 1 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.07D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 713 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.065 -6.540 207.638 -10.183 4.563 159.709 469.835 -25.635 348.160 -54.176 18.199 319.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11922.500S 2017-07-21T12:20:03.000+02:00 -18.77461 -18.77094 -18.74817 -18.74543 -9.99727 -9.98142 -9.95386 -9.95142 -9.94142 -9.93553 -9.93104 -9.92715 -9.92566 -9.92086 -9.91904 -9.91839 -9.91785 -9.91776 -9.91400 -9.91282 -9.90979 -9.90748 -9.90612 -9.90424 -0.97079 -0.94062 -0.93734 -0.91663 -0.81125 -0.78965 -0.74638 -0.73759 -0.71019 -0.69322 -0.68067 -0.66094 -0.65852 -0.63150 -0.62009 -0.58713 -0.57450 -0.55255 -0.54497 -0.53067 -0.51742 -0.50461 -0.48742 -0.47357 -0.46208 -0.46056 -0.44922 -0.44271 -0.43034 -0.42335 -0.41895 -0.41673 -0.41054 -0.40670 -0.39637 -0.39165 -0.38396 -0.38254 -0.37516 -0.37161 -0.36050 -0.35989 -0.35751 -0.35003 -0.33889 -0.33523 -0.33363 -0.32923 -0.32310 -0.32182 -0.31686 -0.31188 -0.30330 -0.29963 -0.29814 -0.29787 -0.29173 -0.28231 -0.27563 -0.27299 -0.26445 -0.23587 -0.23341 -0.22052 -0.21148 -0.19247 -0.09200 -0.07466 0.00749 0.00854 0.04953 0.05700 0.05955 0.06614 0.06955 0.07587 0.07887 0.08291 0.08356 0.09858 0.10103 0.10811 0.11121 0.11518 0.11551 0.12026 0.12189 0.12588 0.13220 0.13472 0.14087 0.14380 0.14615 0.14945 0.15106 0.15400 0.15659 0.15787 0.16327 0.16942 0.17397 0.17549 0.17901 0.18357 0.18790 0.19724 0.19995 0.20612 0.20957 0.21355 0.21879 0.22017 0.22764 0.22850 0.23204 0.23616 0.24816 0.25373 0.25945 0.26262 0.27313 0.27771 0.28376 0.29104 0.29263 0.29935 0.30047 0.30892 0.32228 0.32672 0.32729 0.32999 0.33693 0.34177 0.34399 0.35408 0.35677 0.36390 0.37152 0.37436 0.37868 0.38453 0.39606 0.40031 0.40450 0.41175 0.42917 0.43096 0.43624 0.44067 0.44528 0.44921 0.45659 0.46053 0.46587 0.47741 0.48060 0.48404 0.49019 0.50015 0.50734 0.51849 0.52321 0.52456 0.53775 0.54533 0.55461 0.56321 0.56813 0.56949 0.57635 0.59153 0.60557 0.61537 0.62874 0.64304 0.65796 0.66622 0.68986 0.70377 0.70845 0.73625 0.75474 0.76667 0.78030 0.78808 0.79845 0.81478 0.81780 0.82850 0.83812 0.85414 0.85853 0.87112 0.87699 0.88426 0.89799 0.90915 0.91500 0.93103 0.93225 0.94212 0.95735 0.96603 0.97812 0.98246 0.98580 0.99687 1.00689 1.00838 1.02790 1.04145 1.04263 1.05555 1.06369 1.08017 1.09596 1.10391 1.11379 1.11853 1.12945 1.13618 1.14773 1.16630 1.17759 1.18800 1.21564 1.23337 1.24337 1.25825 1.26582 1.28823 1.29876 1.30650 1.30915 1.32724 1.35739 1.38737 1.42370 1.44990 1.49042 1.55136 1.61209 1.63939 1.66885 1.70333 1.71946 1.73761 22.36020 22.43139 22.49922 22.52778 22.56756 22.57904 22.58332 22.58819 22.60381 22.63414 22.64851 22.65880 22.66245 22.66616 22.69038 22.70421 22.72559 22.73000 22.73655 22.74861 41.49612 41.50528 41.54673 41.56034 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 O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.420422 -0.238565 -0.447937 -0.231283 0.389434 -0.121345 -0.132360 -0.071917 -0.257555 -0.597506 -0.571800 -0.509099 -0.468970 -0.242600 -0.491365 -0.516060 -0.639135 0.533413 -0.464822 0.133797 -0.543503 -0.575060 -0.374794 0.179653 0.220845 0.221709 0.226063 0.241821 0.220099 0.220786 0.219705 0.233356 0.206909 0.233880 0.267224 0.217550 0.233167 0.227737 0.221710 0.263241 0.217690 0.221691 0.240590 0.216083 0.222112 0.245745 0.226687 0.258626 0.342083 0.227794 0.216682 0.368220 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 O O O O C C C C C C C C C C C C C C C C C C C C -0.078339 -0.238565 -0.079718 -0.231283 0.389434 0.099499 0.089349 0.154146 -0.015734 -0.156622 -0.118739 -0.068310 0.015804 -0.009433 -0.041919 -0.035129 -0.176854 0.533413 -0.026627 0.133797 -0.071071 -0.316434 0.069682 0.179653 0.00000 3.20595849e-01 6.86783297e-01 -1.33885227e-01 3.00064968e+02 -6.53987473e+00 2.07638029e+02 -1.01828188e+01 4.56315857e+00 1.59708526e+02 -13.2176 -0.0008 -0.0006 0.0005 2.3604 13.0145 27.5631 39.8812 51.5315 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3737 39.7037 51.3385 56.7682 82.7623 94.8141 101.9623 131.0956 153.8679 155.9150 170.6753 180.6171 195.9335 205.9739 225.0185 244.9985 261.1212 288.9389 299.8547 326.0072 330.9403 343.3502 352.8986 366.3902 385.4198 399.7463 412.2672 434.6126 450.4677 470.7136 471.0939 492.5792 516.7260 524.5516 552.8585 584.9115 604.4082 627.2194 645.9034 679.7002 702.2432 743.5890 757.6913 807.7290 812.1372 818.2012 827.1283 854.6505 865.4159 893.1125 896.5425 903.0631 928.3731 938.6686 946.3744 967.1878 974.5403 990.3990 993.9710 1004.2825 1012.7818 1017.5052 1029.0293 1039.4944 1044.3132 1062.8191 1077.4124 1083.2473 1085.3004 1089.9910 1109.0025 1118.4617 1121.6741 1134.5909 1146.1188 1157.9455 1162.8830 1172.9548 1184.2211 1190.9892 1207.3764 1207.5940 1214.9633 1220.2682 1235.3370 1243.1474 1249.9906 1252.0484 1267.1050 1271.1708 1284.3323 1286.6039 1291.4139 1296.5072 1303.5002 1317.8948 1319.4445 1322.4995 1327.7948 1332.3068 1337.4503 1338.6520 1345.8545 1351.2869 1354.9025 1355.8281 1372.8101 1385.3230 1388.1542 1440.9314 1441.5559 1451.0930 1459.3167 1469.0239 1469.3984 1474.2222 1479.1061 1480.5624 1492.7981 1588.5821 1607.6114 1629.7058 2900.5616 2908.9028 2925.8540 2943.3115 2945.9580 2949.1518 2955.7386 2969.3185 2971.8837 2974.4583 2975.6040 2978.8260 2993.1005 2994.3009 3000.7136 3016.8421 3023.1811 3039.6286 3040.7976 3044.1721 3050.0091 3055.9559 3067.6443 3081.8899 3091.0516 3120.4257 3421.2456 3566.8095 6.3653 4.2638 4.8007 7.4585 3.6936 3.2070 3.2430 4.8888 3.0360 3.7353 3.4469 2.4066 3.4492 4.6509 2.4475 2.7688 3.0212 2.9287 3.0188 3.5024 2.9102 1.8207 2.9314 1.5581 2.5697 2.8388 1.9716 2.8403 3.4895 3.3978 3.1189 3.3802 2.8722 2.6368 2.3272 3.5473 2.8683 2.7291 3.2139 3.4288 2.9760 3.2650 2.2479 2.0305 2.2926 2.1431 1.8356 1.9350 2.4736 2.9007 2.0463 1.4991 2.5739 1.8667 2.4006 2.8047 2.6343 2.3344 2.1957 3.9445 2.4643 2.3467 1.8891 2.5181 3.4053 2.0446 2.0435 2.0244 2.2773 1.9223 1.9986 2.1294 1.5381 1.8332 1.7289 1.5076 2.2763 1.4840 1.1974 1.6824 1.4363 1.3729 1.3242 1.4295 1.2906 1.4097 1.3635 1.4270 1.6578 1.4285 1.3631 1.3793 1.4518 1.3805 1.3360 1.4558 1.3650 1.4821 1.4587 1.4232 1.3467 1.4253 1.6162 1.6857 1.5824 1.5007 1.5317 1.2074 1.3927 1.0733 1.0826 1.0888 1.0817 1.0866 1.0889 1.0777 1.0789 1.0878 1.0928 9.9005 7.5340 7.7832 1.0788 1.0813 1.0810 1.0685 1.0783 1.0619 1.0727 1.0656 1.0676 1.0721 1.0669 1.0614 1.0642 1.0951 1.0648 1.0636 1.0989 1.0926 1.0952 1.1008 1.0967 1.0991 1.0952 1.1035 1.0987 1.0914 1.0641 1.0663 0.0028 0.0040 0.0075 0.0142 0.0149 0.0170 0.0199 0.0495 0.0423 0.0535 0.0592 0.0463 0.0780 0.1163 0.0730 0.0979 0.1214 0.1441 0.1599 0.2193 0.1878 0.1265 0.2151 0.1232 0.2249 0.2673 0.1974 0.3161 0.4172 0.4436 0.4078 0.4832 0.4518 0.4275 0.4191 0.7150 0.6174 0.6326 0.7900 0.9333 0.8647 1.0637 0.7603 0.7805 0.8909 0.8453 0.7399 0.8327 1.0915 1.3632 0.9691 0.7203 1.3070 0.9691 1.2667 1.5458 1.4740 1.3491 1.2781 2.3440 1.4893 1.4314 1.1786 1.6031 2.1881 1.3608 1.3976 1.3996 1.5804 1.3456 1.4482 1.5694 1.1402 1.3904 1.3381 1.1910 1.8136 1.2029 0.9894 1.4061 1.2336 1.1796 1.1517 1.2542 1.1604 1.2836 1.2552 1.3180 1.5682 1.3600 1.3248 1.3452 1.4265 1.3672 1.3375 1.4898 1.4002 1.5273 1.5152 1.4884 1.4193 1.5048 1.7248 1.8135 1.7116 1.6254 1.7007 1.3653 1.5811 1.3130 1.3255 1.3508 1.3573 1.3816 1.3852 1.3800 1.3907 1.4049 1.4348 14.7206 11.4720 12.1794 5.3475 5.3910 5.4525 5.4539 5.5136 5.4417 5.5217 5.5355 5.5557 5.5884 5.5658 5.5488 5.6172 5.7846 5.6490 5.7035 5.9177 5.9476 5.9667 6.0102 6.0107 6.0473 6.0725 6.1755 6.1853 6.2614 7.3383 7.9929 5.1785 2.8229 0.4480 0.7348 2.8191 2.6398 1.0792 1.6924 1.4830 0.6917 6.0338 6.6530 0.2745 1.2366 1.8482 3.1255 3.5120 0.9392 10.4023 32.6988 21.1666 52.6231 32.9598 13.6614 36.3674 11.9158 40.1002 23.8601 8.4688 1.9356 2.2740 0.2693 4.4485 9.5124 0.8843 2.5068 5.9114 1.8743 1.1176 3.7436 8.3018 3.2326 7.3082 1.7909 1.9594 1.7956 2.1090 12.2382 6.4643 55.9589 3.4149 23.0759 15.8295 1.8807 5.2573 18.7589 20.4210 17.3090 5.6695 94.9039 6.0249 0.1882 1.4206 4.4931 74.2614 2.6057 8.2951 9.8250 8.1116 8.4594 13.4386 10.4151 0.7543 2.3124 14.7045 3.2187 0.6651 1.4530 10.7625 3.0767 36.5523 26.3432 16.3269 2.9242 0.1187 3.0474 99.3612 9.9138 54.3695 9.2071 3.0430 12.9432 14.1591 8.1375 0.0740 7.0587 4.4778 10.2086 24.9702 0.8938 4.1145 15.1395 5.8577 7.1745 10.0783 1.2433 8.1999 7.5936 64.7097 9.2704 14.4313 14.6985 5.9986 3.5005 7.7382 16.8982 4.9347 11.5637 9.7527 178.2922 79.1441 185.0719 9.0580 7.2754 2.7360 9.1524 19.7199 35.8068 41.9324 18.5407 9.2075 28.0580 50.7143 41.9039 15.1825 46.3794 67.6387 28.7898 37.9324 35.1888 28.1539 56.1096 33.9888 27.1933 19.8871 25.8135 11.5452 9.5154 26.3652 5.7646 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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