Gaussian 09 GINC-KIMIK2024 CBGUSER 000167728 EM64L-G09RevD.01 9-Sep-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 276.20149999999984 0 1 AuxInfo=1/0/N:19,18,13,16,21,10,17,11,20,15,9,22,6,5,12,14,4,8,7,3,1,2/CRV:12.3,20.1/rA:52OOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s1s4;s6;s2s7;s9s12;s13s14;s8;s7;s8;s9;s17;s3s20s21;s4;s5;s6;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11478.inp" -scrdir="/scratch/" chk=000167728.chk nprocshared=4 mem=7GB #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 000167728 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 51 14 52 22 5 6 12 23 8 10 24 7 13 25 11 14 18 9 17 19 15 20 26 11 27 28 29 30 15 31 16 32 33 16 34 35 36 37 38 21 39 40 41 42 43 44 45 46 22 47 48 22 49 50 1.4268 0.9723 1.4146 0.9722 1.2308 1.5644 1.5358 1.5394 1.0955 1.5765 1.5552 1.1015 1.5417 1.5271 1.1029 1.5342 1.5426 1.5494 1.5618 1.5625 1.5526 1.5374 1.5364 1.1006 1.539 1.0936 1.0958 1.0977 1.0966 1.5277 1.096 1.5397 1.0948 1.0957 1.5419 1.0978 1.0962 1.0975 1.0958 1.0956 1.5289 1.0977 1.098 1.0962 1.0929 1.0945 1.0943 1.0944 1.0932 1.5111 1.0957 1.0956 1.5059 1.0966 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 5 5 5 6 6 12 4 4 4 8 8 10 4 4 4 7 7 13 6 6 6 11 11 14 5 5 5 9 9 17 8 8 8 15 15 20 5 5 5 11 11 27 7 7 7 10 10 29 1 1 1 4 4 15 6 6 6 16 16 32 2 2 2 7 7 16 9 9 9 12 12 35 13 13 13 14 14 37 8 8 8 21 21 39 7 7 7 41 41 42 8 8 8 44 44 45 9 9 9 22 22 47 17 17 17 22 22 49 3 3 20 1 2 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 51 52 6 12 23 12 23 23 8 10 24 10 24 24 7 13 25 13 25 25 11 14 18 14 18 18 9 17 19 17 19 19 15 20 26 20 26 26 11 27 28 27 28 28 10 29 30 29 30 30 4 15 31 15 31 31 16 32 33 32 33 33 7 16 34 16 34 34 12 35 36 35 36 36 14 37 38 37 38 38 21 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 22 47 48 47 48 48 22 49 50 49 50 50 20 21 21 107.5879 107.4723 108.2379 111.446 109.1311 112.1254 108.911 106.9272 112.324 112.0803 106.307 113.9309 106.1921 105.2554 112.9644 119.0165 106.9317 103.4899 107.9018 105.9278 107.9345 99.2266 114.5746 114.5973 109.5966 110.6837 108.8638 109.7334 110.7147 108.5526 110.9061 108.036 113.0916 112.4811 107.1743 109.8775 106.9558 106.8768 113.5365 110.5466 109.9682 108.5281 107.9047 106.0491 111.37 110.1447 110.6837 108.5266 109.618 106.3494 110.06 109.276 107.1603 111.5724 109.6881 108.9746 104.0768 112.0316 111.4922 111.2614 110.3921 107.6205 114.1639 112.3294 107.2591 104.1582 110.3923 108.4444 112.0985 110.4713 108.6199 109.5223 109.2036 106.7695 106.1275 110.8646 110.9322 111.9572 110.1091 106.909 115.8145 110.3146 109.7638 106.3745 108.8432 105.1567 110.4743 112.9594 112.3463 106.9144 106.9494 106.8493 111.7462 112.0717 112.4136 105.6862 107.3648 107.1674 111.6806 110.998 109.7917 107.9772 108.1314 108.1446 112.7865 110.253 109.8411 107.2581 109.4448 107.0685 121.1739 121.5062 117.1984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 51 51 51 52 52 52 6 6 6 12 12 12 23 23 23 5 5 5 12 12 12 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 10 10 10 24 24 24 4 4 4 8 8 8 24 24 24 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 14 14 14 18 18 18 6 6 6 11 11 11 18 18 18 6 6 6 11 11 11 14 14 14 5 5 5 17 17 17 19 19 19 5 5 5 9 9 9 19 19 19 5 5 5 9 9 9 17 17 17 8 8 8 20 20 20 26 26 26 8 8 8 15 15 15 26 26 26 5 5 5 27 27 27 28 28 28 1 1 1 4 4 4 31 31 31 6 6 6 32 32 32 33 33 33 2 2 2 7 7 7 34 34 34 8 8 8 39 39 39 40 40 40 9 9 47 47 48 48 17 17 49 49 50 50 1 1 1 2 2 2 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 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 12 12 12 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 4 15 31 7 16 34 8 10 24 8 10 24 8 10 24 7 13 25 7 13 25 7 13 25 1 15 31 1 15 31 1 15 31 9 17 19 9 17 19 9 17 19 11 27 28 11 27 28 11 27 28 11 14 18 11 14 18 11 14 18 16 32 33 16 32 33 16 32 33 10 29 30 10 29 30 10 29 30 2 16 34 2 16 34 2 16 34 41 42 43 41 42 43 41 42 43 15 20 26 15 20 26 15 20 26 21 39 40 21 39 40 21 39 40 44 45 46 44 45 46 44 45 46 12 35 36 12 35 36 12 35 36 22 47 48 22 47 48 22 47 48 7 29 30 7 29 30 7 29 30 9 35 36 9 35 36 9 35 36 14 37 38 14 37 38 14 37 38 13 37 38 13 37 38 13 37 38 22 49 50 22 49 50 22 49 50 3 21 3 21 3 21 3 20 3 20 3 20 178.3475 -58.807 59.13 -58.5478 -176.8486 64.0887 178.4759 -51.7489 62.7406 54.7311 -175.4938 -61.0043 -63.1324 66.6427 -178.8678 59.8402 -178.5077 -58.7128 -176.8245 -55.1724 64.6225 -58.6914 62.9607 -177.2444 66.9647 -54.5208 -175.3727 -54.5477 -176.0333 63.1149 -173.8517 64.6627 -56.1892 -53.2272 -171.8978 68.9379 177.9579 59.2873 -59.877 62.5776 -56.093 -175.2573 50.0782 -72.1579 171.0784 179.0165 56.7804 -59.9833 -65.0542 172.7098 55.946 -62.7972 177.4798 59.5905 167.1562 47.4332 -70.4561 55.1898 -64.5331 177.5776 -161.2379 78.4459 -42.238 -34.9471 -155.2633 84.0528 78.4555 -41.8607 -162.5446 56.9573 -63.5053 179.1727 166.4393 45.9767 -71.3452 -68.4385 171.0988 53.7769 -164.5088 -41.6451 74.5795 80.8167 -156.3196 -40.095 -43.7326 79.1311 -164.6443 -179.2825 -59.5828 61.3811 -57.8008 61.8989 -177.1372 69.5493 -170.751 -49.7871 53.7401 178.9425 -63.8798 173.149 -61.6487 55.5291 -68.309 56.8933 174.071 142.8903 22.0254 -93.3957 24.0277 -96.8371 147.7417 -96.3123 142.8229 27.4017 61.0006 179.4149 -59.8031 -178.0368 -59.6225 61.1595 -59.1829 59.2314 -179.9865 -55.6773 66.7723 -176.4353 177.7266 -59.8238 56.9686 62.0705 -175.48 -58.6875 42.105 -78.4491 162.0372 169.0443 48.4902 -71.0234 -75.2495 164.1964 44.6827 -52.7916 68.6184 -175.6204 70.5563 -168.0337 -52.2725 -174.9438 -53.5338 62.2274 -66.9793 170.0335 53.4404 54.9598 -68.0274 175.3795 176.2272 53.2401 -63.353 8.3451 130.1318 -111.2447 129.1786 -109.0346 9.5889 -111.4029 10.3839 129.0073 145.2477 24.1618 -94.6258 21.1915 -99.8944 141.3179 -96.3866 142.5275 23.7399 29.1453 -90.7224 151.5194 152.1084 32.2408 -85.5174 -95.0477 145.0846 27.3265 -169.1463 14.8027 -46.8427 137.1063 69.9498 -106.1011 132.38 -51.5831 -106.0409 69.996 9.7837 -174.1794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 18528 NPrTT= 92358 LenC2= 16744 LenP2D= 53542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.14D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00240 0.00278 0.00334 0.00398 0.00459 0.00523 0.00594 0.00600 0.00653 0.01036 0.01305 0.01341 0.01535 0.01658 0.01918 0.02166 0.02352 0.02601 0.02869 0.03361 0.03418 0.03553 0.03662 0.03849 0.03965 0.04199 0.04289 0.04305 0.04387 0.04591 0.04675 0.04680 0.04726 0.04787 0.04795 0.04832 0.04945 0.05001 0.05048 0.05202 0.05228 0.05318 0.05346 0.05402 0.05490 0.05520 0.05550 0.05624 0.05629 0.05818 0.05891 0.06165 0.06240 0.06840 0.06929 0.06943 0.07117 0.07221 0.07447 0.08006 0.08123 0.08289 0.08416 0.08478 0.08789 0.09092 0.09457 0.09633 0.09987 0.10376 0.11066 0.11875 0.11946 0.12473 0.12696 0.13886 0.14341 0.14660 0.15511 0.15866 0.15935 0.16000 0.16003 0.16008 0.16050 0.16207 0.16456 0.16508 0.17485 0.17803 0.18876 0.19424 0.21021 0.21393 0.21759 0.22137 0.24906 0.25064 0.25596 0.25899 0.26194 0.27065 0.27285 0.27362 0.27567 0.27667 0.27989 0.28263 0.28397 0.28531 0.28693 0.28963 0.29221 0.29510 0.30172 0.30877 0.33162 0.33385 0.33561 0.33621 0.33896 0.33913 0.33953 0.33977 0.34013 0.34033 0.34083 0.34093 0.34110 0.34129 0.34158 0.34161 0.34164 0.34182 0.34207 0.34235 0.34276 0.34301 0.34322 0.34397 0.34440 0.34548 0.34607 0.34990 0.36820 0.42558 0.52883 0.53049 0.89491 RFO step: Lambda=-3.98990883D-07. 1 2 0.00117856 0.00000073 0.00000097 0.00000086 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 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 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 2.80742 1.87097 2.77905 1.87224 2.38180 2.95668 2.91238 2.91496 2.09845 2.98010 2.94080 2.10342 2.94462 2.93435 2.10051 2.92327 2.95275 2.92819 2.96821 2.97354 2.94028 2.92025 2.92746 2.10007 2.93565 2.09082 2.09178 2.09972 2.09811 2.90961 2.10088 2.96241 2.08596 2.09233 2.93665 2.10612 2.09567 2.09900 2.08712 2.08519 2.95640 2.09161 2.08934 2.08759 2.08505 2.08562 2.08716 2.08843 2.08837 2.89113 2.09087 2.09838 2.87453 2.09772 2.08455 1.89055 1.89946 1.90640 1.94013 1.91176 1.94949 1.90135 1.85360 1.96993 1.95179 1.83877 1.97560 1.84739 1.86857 1.97707 2.08747 1.84729 1.81861 1.86203 1.85781 1.88316 1.72268 1.98415 2.01576 1.93705 1.91338 1.88965 1.90124 1.95166 1.88641 1.93210 1.90146 1.97380 1.94590 1.85185 1.92749 1.86356 1.89627 1.98022 1.92198 1.90827 1.89575 1.90070 1.85246 1.93730 1.90243 1.94178 1.90772 1.90373 1.86941 1.86900 1.93197 1.89896 1.94715 1.90444 1.91125 1.81200 1.94614 1.94070 1.95751 1.93661 1.87223 2.02874 1.89242 1.90880 1.82567 1.88100 1.92498 1.95931 1.92197 1.91210 1.89665 1.91828 1.85245 1.84745 1.95501 1.96181 1.88860 1.94080 1.87000 2.00982 1.90903 1.90265 1.88005 1.89669 1.85982 1.92027 1.95645 1.95167 1.88599 1.86434 1.88151 1.93660 1.94809 1.96483 1.85877 1.87561 1.87485 1.97888 1.95442 1.91981 1.88493 1.87492 1.84430 1.96809 1.89709 1.94503 1.86066 1.91116 1.87766 2.13379 2.15162 1.99772 3.08404 -1.07313 1.02783 -1.20210 3.03172 0.93199 3.13106 -0.90055 1.12334 0.97205 -3.05956 -1.03568 -1.07096 1.18062 -3.07868 1.01834 -3.10985 -1.01585 -3.11137 -0.95638 1.13762 -1.06926 1.08572 -3.10346 1.17005 -0.94640 -3.06050 -0.96419 -3.08064 1.08844 -3.03495 1.13178 -0.98232 -0.94591 -2.99336 1.18724 3.09803 1.05059 -1.05200 1.05662 -0.99082 -3.09341 0.89306 -1.23591 3.01835 -3.14154 1.01268 -1.01624 -1.11261 3.04161 1.01268 -1.06693 3.11375 1.08934 2.91990 0.81740 -1.20702 0.95857 -1.14394 3.11484 -2.80814 1.36397 -0.72470 -0.57801 -2.68909 1.50543 1.38636 -0.72472 -2.81339 0.99232 -1.10982 3.11576 2.89957 0.79743 -1.26018 -1.19225 2.98879 0.93118 -2.83296 -0.74708 1.30158 1.44883 -2.74848 -0.69982 -0.75464 1.33124 -2.90328 3.03952 -1.14458 0.97074 -1.11704 0.98204 3.09737 1.13047 -3.05363 -0.93831 0.93870 3.12311 -1.09844 2.99565 -1.10312 0.95851 -1.20637 0.97805 3.03968 2.51451 0.39499 -1.63227 0.46501 -1.65451 2.60141 -1.63545 2.52821 0.50095 1.02694 3.09718 -1.07592 3.13559 -1.07736 1.03273 -1.07553 0.99471 3.10479 -0.96343 1.15226 -3.09977 3.12543 -1.04206 0.98909 1.06679 -3.10070 -1.06955 0.71675 -1.42156 2.81637 2.92672 0.78841 -1.25685 -1.31800 2.82687 0.78162 -0.94682 1.15218 -3.09236 1.19668 -2.98751 -0.94886 -3.07633 -0.97733 1.06131 -1.13174 3.02128 1.00110 0.94769 -1.18247 3.08053 3.05782 0.92766 -1.09253 0.09959 2.15421 -2.02234 2.20301 -2.02555 0.08108 -1.98664 0.06798 2.17462 2.58652 0.48799 -1.56127 0.41121 -1.68733 2.54660 -1.60703 2.57762 0.52836 0.51205 -1.54715 2.66970 2.64721 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0.00025 0.00021 -0.00022 -0.00005 -0.00003 0.00042 -0.00039 0.00003 -0.00002 0.00015 -0.00007 -0.00004 -0.00005 0.00009 -0.00006 0.00004 -0.00004 -0.00002 -0.00001 0.00014 -0.00016 -0.00002 -0.00007 0.00014 -0.00004 0.00026 -0.00023 0.00007 -0.00016 0.00003 0.00002 0.00006 0.00030 0.00042 -0.00028 -0.00012 -0.00036 -0.00013 0.00034 -0.00034 0.00008 -0.00007 0.00009 0.00025 -0.00019 0.00047 -0.00006 -0.00048 -0.00003 -0.00011 0.00014 0.00008 -0.00024 -0.00002 0.00016 -0.00007 0.00001 -0.00007 -0.00009 -0.00005 0.00026 -0.00012 0.00012 0.00000 -0.00006 -0.00012 0.00019 -0.00011 0.00010 -0.00017 0.00019 -0.00002 0.00001 -0.00006 -0.00018 -0.00002 0.00012 0.00006 0.00009 -0.00014 0.00008 0.00004 0.00007 0.00015 -0.00020 -0.00010 -0.00008 0.00019 -0.00020 0.00007 0.00011 0.00013 0.00004 -0.00017 -0.00010 -0.00023 -0.00021 -0.00089 -0.00085 -0.00097 -0.00050 -0.00057 -0.00043 -0.00042 -0.00049 -0.00036 -0.00059 -0.00066 -0.00053 0.00057 0.00040 0.00060 0.00067 0.00050 0.00070 0.00042 0.00026 0.00046 0.00022 -0.00002 0.00069 0.00028 0.00004 0.00075 0.00057 0.00033 0.00103 0.00061 0.00069 0.00068 0.00068 0.00076 0.00075 0.00054 0.00062 0.00061 -0.00012 -0.00001 0.00015 -0.00003 0.00007 0.00023 -0.00007 0.00004 0.00020 0.00021 0.00027 0.00087 0.00044 0.00051 0.00110 0.00014 0.00020 0.00080 -0.00044 -0.00064 -0.00076 -0.00062 -0.00083 -0.00094 -0.00049 -0.00069 -0.00081 -0.00086 -0.00068 -0.00060 -0.00102 -0.00084 -0.00076 -0.00123 -0.00104 -0.00096 -0.00007 -0.00020 -0.00048 -0.00017 -0.00030 -0.00058 -0.00038 -0.00050 -0.00079 0.00036 0.00060 0.00056 0.00092 0.00116 0.00112 0.00089 0.00113 0.00109 -0.00013 -0.00016 -0.00018 -0.00018 -0.00021 -0.00023 -0.00031 -0.00034 -0.00036 -0.00065 -0.00058 -0.00089 -0.00064 -0.00057 -0.00087 -0.00052 -0.00045 -0.00075 -0.00041 -0.00040 -0.00043 -0.00029 -0.00029 -0.00031 -0.00044 -0.00043 -0.00046 -0.00047 -0.00075 -0.00043 -0.00043 -0.00071 -0.00039 -0.00038 -0.00066 -0.00034 0.00068 0.00063 0.00081 0.00072 0.00067 0.00085 0.00067 0.00062 0.00080 0.00087 0.00065 0.00060 0.00071 0.00048 0.00044 0.00070 0.00048 0.00043 0.00029 0.00036 0.00031 0.00038 0.00045 0.00040 -0.00019 -0.00012 -0.00017 0.00037 0.00023 0.00053 0.00075 0.00061 0.00091 0.00088 0.00073 0.00103 0.00004 0.00011 -0.00012 -0.00013 -0.00006 -0.00029 0.00047 0.00054 0.00031 0.00097 0.00132 0.00113 0.00100 0.00135 0.00116 0.00113 0.00149 0.00129 -0.00038 -0.00035 -0.00032 -0.00029 -0.00045 -0.00042 -0.00043 -0.00046 -0.00071 -0.00074 -0.00066 -0.00069 2.80662 1.87104 2.77838 1.87233 2.38199 2.95663 2.91244 2.91518 2.09855 2.98029 2.94083 2.10347 2.94441 2.93441 2.10057 2.92346 2.95307 2.92840 2.96813 2.97370 2.94035 2.92026 2.92753 2.10011 2.93577 2.09081 2.09179 2.09974 2.09815 2.90993 2.10103 2.96248 2.08594 2.09246 2.93691 2.10634 2.09568 2.09899 2.08713 2.08522 2.95637 2.09160 2.08937 2.08766 2.08504 2.08564 2.08718 2.08845 2.08838 2.89120 2.09092 2.09847 2.87465 2.09783 2.08457 1.89088 1.89970 1.90631 1.94032 1.91199 1.94938 1.90120 1.85353 1.97012 1.95169 1.83867 1.97549 1.84731 1.86878 1.97700 2.08731 1.84725 1.81864 1.86205 1.85806 1.88337 1.72246 1.98410 2.01573 1.93747 1.91299 1.88968 1.90122 1.95181 1.88633 1.93207 1.90140 1.97389 1.94584 1.85189 1.92746 1.86354 1.89626 1.98036 1.92182 1.90825 1.89568 1.90084 1.85241 1.93756 1.90219 1.94185 1.90757 1.90376 1.86943 1.86906 1.93227 1.89938 1.94687 1.90432 1.91089 1.81187 1.94648 1.94036 1.95759 1.93654 1.87232 2.02899 1.89224 1.90927 1.82561 1.88052 1.92495 1.95920 1.92210 1.91219 1.89641 1.91827 1.85261 1.84738 1.95502 1.96173 1.88851 1.94075 1.87026 2.00970 1.90915 1.90265 1.87999 1.89657 1.86001 1.92016 1.95655 1.95150 1.88619 1.86432 1.88152 1.93654 1.94791 1.96480 1.85890 1.87568 1.87494 1.97874 1.95451 1.91985 1.88501 1.87507 1.84410 1.96799 1.89701 1.94522 1.86047 1.91123 1.87777 2.13392 2.15166 1.99755 3.08394 -1.07336 1.02762 -1.20300 3.03087 0.93102 3.13056 -0.90112 1.12290 0.97163 -3.06005 -1.03603 -1.07155 1.17996 -3.07921 1.01891 -3.10945 -1.01525 -3.11070 -0.95588 1.13832 -1.06884 1.08598 -3.10300 1.17028 -0.94642 -3.05981 -0.96391 -3.08060 1.08919 -3.03438 1.13211 -0.98129 -0.94530 -2.99267 1.18791 3.09871 1.05135 -1.05126 1.05716 -0.99020 -3.09280 0.89294 -1.23592 3.01850 -3.14157 1.01276 -1.01601 -1.11268 3.04165 1.01288 -1.06672 3.11403 1.09021 2.92035 0.81790 -1.20591 0.95871 -1.14373 3.11564 -2.80857 1.36333 -0.72545 -0.57863 -2.68991 1.50448 1.38587 -0.72541 -2.81420 0.99146 -1.11050 3.11516 2.89855 0.79659 -1.26094 -1.19348 2.98775 0.93022 -2.83303 -0.74728 1.30110 1.44866 -2.74877 -0.70040 -0.75501 1.33074 -2.90407 3.03988 -1.14398 0.97130 -1.11612 0.98320 3.09848 1.13136 -3.05250 -0.93722 0.93857 3.12295 -1.09862 2.99547 -1.10333 0.95828 -1.20668 0.97771 3.03932 2.51386 0.39440 -1.63316 0.46438 -1.65508 2.60054 -1.63597 2.52776 0.50019 1.02653 3.09677 -1.07635 3.13530 -1.07765 1.03241 -1.07597 0.99428 3.10433 -0.96390 1.15151 -3.10020 3.12500 -1.04277 0.98870 1.06641 -3.10137 -1.06990 0.71743 -1.42093 2.81718 2.92744 0.78908 -1.25600 -1.31734 2.82749 0.78241 -0.94594 1.15282 -3.09177 1.19739 -2.98702 -0.94843 -3.07563 -0.97686 1.06174 -1.13144 3.02164 1.00141 0.94808 -1.18202 3.08093 3.05764 0.92754 -1.09270 0.09996 2.15444 -2.02181 2.20376 -2.02495 0.08199 -1.98576 0.06872 2.17565 2.58656 0.48809 -1.56140 0.41108 -1.68739 2.54631 -1.60655 2.57816 0.52867 0.51302 -1.54583 2.67083 2.64821 0.58936 -1.47717 -1.62640 2.59793 0.53140 -2.84434 0.30885 -0.66792 2.48527 1.31387 -1.81612 2.21205 -0.94127 -1.99094 1.13892 0.03554 -3.11778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000022 0.006211 0.001179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.887588e-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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 51 14 52 22 5 6 12 23 8 10 24 7 13 25 11 14 18 9 17 19 15 20 26 11 27 28 29 30 15 31 16 32 33 16 34 35 36 37 38 21 39 40 41 42 43 44 45 46 22 47 48 22 49 50 1.4856 0.9901 1.4706 0.9907 1.2604 1.5646 1.5412 1.5425 1.1105 1.577 1.5562 1.1131 1.5582 1.5528 1.1115 1.5469 1.5625 1.5495 1.5707 1.5735 1.5559 1.5453 1.5491 1.1113 1.5535 1.1064 1.1069 1.1111 1.1103 1.5397 1.1117 1.5676 1.1038 1.1072 1.554 1.1145 1.109 1.1107 1.1045 1.1034 1.5645 1.1068 1.1056 1.1047 1.1034 1.1037 1.1045 1.1051 1.1051 1.5299 1.1064 1.1104 1.5211 1.1101 1.1031 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 14 5 5 5 6 6 12 4 4 4 8 8 10 4 4 4 7 7 13 6 6 6 11 11 14 5 5 5 9 9 17 8 8 8 15 15 20 5 5 5 11 11 27 7 7 7 10 10 29 1 1 1 4 4 15 6 6 6 16 16 32 2 2 2 7 7 16 9 9 9 12 12 35 13 13 13 14 14 37 8 8 8 21 21 39 7 7 7 41 41 42 8 8 8 44 44 45 9 9 9 22 22 47 17 17 17 22 22 49 3 3 20 1 2 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 51 52 6 12 23 12 23 23 8 10 24 10 24 24 7 13 25 13 25 25 11 14 18 14 18 18 9 17 19 17 19 19 15 20 26 20 26 26 11 27 28 27 28 28 10 29 30 29 30 30 4 15 31 15 31 31 16 32 33 32 33 33 7 16 34 16 34 34 12 35 36 35 36 36 14 37 38 37 38 38 21 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 22 47 48 47 48 48 22 49 50 49 50 50 20 21 21 108.3208 108.8308 109.2285 111.1611 109.5358 111.6976 108.9394 106.2034 112.8687 111.8296 105.3537 113.1933 105.8479 107.0614 113.2776 119.6032 105.8418 104.1984 106.6864 106.4445 107.8971 98.7021 113.6835 115.4945 110.9848 109.6285 108.2688 108.9331 111.8219 108.0831 110.7014 108.9454 113.0905 111.4919 106.1031 110.4373 106.7739 108.6485 113.4581 110.1214 109.3358 108.6184 108.9021 106.1379 110.9992 109.0011 111.2558 109.3044 109.0759 107.1093 107.086 110.6938 108.8026 111.5633 109.1162 109.5065 103.8198 111.5056 111.194 112.157 110.9596 107.2707 116.2384 108.4278 109.3663 104.6031 107.7732 110.2933 112.2601 110.1206 109.5554 108.67 109.9096 106.1376 105.8508 112.0136 112.4032 108.2089 111.1998 107.1431 115.1539 109.3793 109.0138 107.7191 108.6722 106.5596 110.0231 112.0961 111.8224 108.0595 106.8187 107.8027 110.9592 111.6171 112.5763 106.4998 107.4647 107.4209 113.3816 111.9802 109.9971 107.9988 107.4249 105.6709 112.763 108.695 111.4423 106.6081 109.5012 107.582 122.2572 123.2786 114.4607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 51 51 51 52 52 52 6 6 6 12 12 12 23 23 23 5 5 5 12 12 12 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 10 10 10 24 24 24 4 4 4 8 8 8 24 24 24 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 14 14 14 18 18 18 6 6 6 11 11 11 18 18 18 6 6 6 11 11 11 14 14 14 5 5 5 17 17 17 19 19 19 5 5 5 9 9 9 19 19 19 5 5 5 9 9 9 17 17 17 8 8 8 20 20 20 26 26 26 8 8 8 15 15 15 26 26 26 5 5 5 27 27 27 28 28 28 1 1 1 4 4 4 31 31 31 6 6 6 32 32 32 33 33 33 2 2 2 7 7 7 34 34 34 8 8 8 39 39 39 40 40 40 9 9 47 47 48 48 17 17 49 49 50 1 1 1 2 2 2 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 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 12 12 12 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 4 15 31 7 16 34 8 10 24 8 10 24 8 10 24 7 13 25 7 13 25 7 13 25 1 15 31 1 15 31 1 15 31 9 17 19 9 17 19 9 17 19 11 27 28 11 27 28 11 27 28 11 14 18 11 14 18 11 14 18 16 32 33 16 32 33 16 32 33 10 29 30 10 29 30 10 29 30 2 16 34 2 16 34 2 16 34 41 42 43 41 42 43 41 42 43 15 20 26 15 20 26 15 20 26 21 39 40 21 39 40 21 39 40 44 45 46 44 45 46 44 45 46 12 35 36 12 35 36 12 35 36 22 47 48 22 47 48 22 47 48 7 29 30 7 29 30 7 29 30 9 35 36 9 35 36 9 35 36 14 37 38 14 37 38 14 37 38 13 37 38 13 37 38 13 37 38 22 49 50 22 49 50 22 49 50 3 21 3 21 3 21 3 20 3 20 3 176.7026 -61.4859 58.8905 -68.8754 173.7047 53.399 179.3966 -51.5977 64.3624 55.6943 -175.3 -59.3399 -61.3612 67.6445 -176.3954 58.3468 -178.1815 -58.2041 -178.2684 -54.7968 65.1807 -61.2643 62.2073 -177.8152 67.0391 -54.2247 -175.3539 -55.2439 -176.5078 62.3631 -173.8898 64.8464 -56.2828 -54.1968 -171.5067 68.0237 177.5042 60.1942 -60.2754 60.54 -56.77 -177.2396 51.1684 -70.8123 172.9389 -179.9968 58.0225 -58.2263 -63.7481 174.2712 58.0224 -61.1303 178.4049 62.4145 167.2982 46.8334 -69.157 54.9221 -65.5427 178.4669 -160.8943 78.1499 -41.5222 -33.1176 -154.0734 86.2545 79.4326 -41.5233 -161.1953 56.8557 -63.5878 178.5198 166.1329 45.6893 -72.2031 -68.3112 171.2453 53.3529 -162.3168 -42.8048 74.5748 83.0118 -157.4762 -40.0966 -43.2374 76.2746 -166.3459 174.1518 -65.5797 55.6193 -64.0015 56.267 177.466 64.7714 -174.9601 -53.7611 53.7835 178.9411 -62.936 171.6382 -63.2041 54.9187 -69.1197 56.038 174.1608 144.0711 22.6311 -93.5224 26.6433 -94.7967 149.0498 -93.7044 144.8556 28.7021 58.8392 177.4552 -61.6459 179.656 -61.7281 59.1708 -61.6232 56.9927 177.8916 -55.2006 66.0199 -177.6039 179.0741 -59.7055 56.6708 61.1224 -177.6572 -61.281 41.0669 -81.4494 161.3662 167.6886 45.1723 -72.0121 -75.5161 161.9677 44.7833 -54.2487 66.015 -177.1793 68.5648 -171.1715 -54.3659 -176.2608 -55.9971 60.8085 -64.8438 173.1067 57.3586 54.2988 -67.7507 176.5012 175.2004 53.1509 -62.5972 5.706 123.4273 -115.8713 126.223 -116.0557 4.6456 -113.8261 3.8952 124.5966 148.197 27.9596 -89.4542 23.5604 -96.677 145.9092 -92.0759 147.6867 30.2729 29.3385 -88.645 152.9626 151.674 33.6905 -84.702 -93.251 148.7655 30.373 -162.9468 17.716 -38.2506 142.4122 75.3052 -104.0321 126.7661 -53.9043 -114.032 65.2976 2.074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20149999999984 AuxInfo=1/0/N:19,18,13,16,21,10,17,11,20,15,9,22,6,5,12,14,4,8,7,3,1,2/CRV:12.3,20.1/rA:52OOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s1s4;s6;s2s7;s9s12;s13s14;s8;s7;s8;s9;s17;s3s20s21;s4;s5;s6;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6703979 0.1633925 0.1455466 -9.93272 -9.91405 -9.90312 -9.89746 -9.89736 -9.89635 -9.89595 -9.89571 -9.89553 -9.89457 -9.88764 -9.88680 -9.88502 -9.88105 -9.87825 -9.87811 -9.87455 -0.96056 -0.94976 -0.94072 -0.79052 -0.77438 -0.72629 -0.71909 -0.69745 -0.68059 -0.65956 -0.64810 -0.61698 -0.61050 -0.60460 -0.57822 -0.55957 -0.53403 -0.52418 -0.50104 -0.49510 -0.48038 -0.46006 -0.45422 -0.45212 -0.43763 -0.43659 -0.42665 -0.41344 -0.41237 -0.39566 -0.38904 -0.38552 -0.38026 -0.36885 -0.36646 -0.36087 -0.35860 -0.35457 -0.34069 -0.33925 -0.33252 -0.32738 -0.32457 -0.32209 -0.31711 -0.31175 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0.03855 -0.01565 0.02019 0.00541 0.02006 0.02800 -0.02831 0.00080 -0.03398 0.00746 -0.02215 -0.00721 0.00872 -0.00068 -0.02971 0.00291 -0.02085 -0.01509 -0.05163 0.02890 -0.01916 0.00497 0.00820 0.01077 -0.00291 -0.00235 0.02540 -0.06933 -0.05820 -0.00280 -0.01370 -0.04428 -0.02512 -0.02281 -0.00795 -0.01840 -0.01934 -0.06641 0.04589 -0.08175 -0.01172 0.01579 0.02394 -0.02777 0.00137 0.03206 0.04425 -0.03135 0.00028 -0.01726 0.00571 0.01125 -0.03600 -0.04522 0.06100 -0.02557 0.00459 0.00894 -0.10526 -0.16618 -0.01420 -0.03127 -0.01198 0.01601 0.01391 0.05394 -0.04925 0.15066 0.04843 0.15633 0.08058 -0.08034 -0.06143 0.01697 -0.26532 -0.20678 -0.02549 -0.23704 0.37756 0.02973 0.12821 -0.04788 0.05869 0.14845 0.21917 -0.25277 0.19425 0.16911 0.05677 0.45700 0.15964 0.16808 -0.04724 -0.31046 -0.17429 0.00763 0.27042 -0.42783 0.01643 -0.02903 0.24162 0.05544 0.17167 -0.08208 -0.14443 -0.20804 0.11093 0.26648 -0.10201 0.14925 0.07747 -0.09290 -0.15894 -0.23004 -0.23999 0.35509 -0.25246 0.22772 0.08995 0.14669 0.10194 -0.10136 -0.10387 0.05957 -0.20470 0.08142 0.05183 0.02268 0.01266 -0.05009 -0.01996 0.03706 0.11433 0.01540 0.04190 -0.58934 -0.00104 0.00105 -0.00163 0.00469 0.00065 -0.00308 0.00353 -0.00129 0.00140 -0.00583 -0.00043 -0.00068 -0.00152 0.00335 -0.00006 0.00193 -0.00109 -0.00390 -0.00152 0.00177 0.00146 -0.03082 -0.00006 0.00031 -0.00001 0.00018 0.00023 -0.00020 0.00023 0.00008 0.00010 0.00006 -0.00069 0.00003 0.00037 0.00019 0.00017 -0.00070 0.00061 0.00042 0.00006 0.00050 0.00082 -0.00066 0.00023 0.00098 0.01211 -0.00635 -0.00587 0.00922 -0.00604 0.00651 0.00805 0.00256 -0.01374 0.01685 -0.03227 0.00596 0.00004 0.01249 -0.01117 -0.04123 0.05241 -0.03976 0.04316 0.08099 0.03952 0.03427 -0.00024 -0.01109 0.02493 -0.01640 -0.02591 0.01310 0.02564 0.01403 -0.01212 -0.03883 0.00090 -0.00094 0.00720 0.01076 0.00487 -0.01841 -0.00693 -0.00392 0.00445 -0.00597 0.02523 0.04699 0.02219 -0.03789 -0.01348 0.03386 -0.00101 -0.00562 -0.01053 -0.00088 0.00233 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0.32868 0.10699 0.14373 0.39630 0.33701 0.01917 0.53217 -0.88250 -0.30848 0.03813 0.56956 -0.64128 -0.21313 -0.23582 1.15433 -0.26260 -0.64735 -0.13342 -1.06652 -0.15394 -0.22735 0.13719 0.31095 -0.20359 0.02518 -0.00394 0.03492 0.02064 0.25036 -0.16310 -0.04833 0.17426 0.34613 -0.04682 0.15085 0.44976 0.00085 0.10164 0.02577 0.09180 0.37319 0.07333 0.17237 -0.20247 0.26427 0.18292 0.21787 0.23657 0.25034 0.18006 0.12917 0.19493 0.17603 -0.05437 0.05782 0.04185 -0.09007 0.03362 0.29910 0.09745 0.01833 -0.22008 -0.03784 0.01046 0.52842 -0.01391 -0.01213 0.02006 -0.00892 -0.01907 -0.01790 -0.04603 -0.01809 0.02493 -0.00720 -0.00487 -0.01340 -0.00413 -0.02784 0.01229 -0.01167 0.02449 0.02151 -0.01497 0.00463 0.00121 0.01789 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 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 H 1S 2S 24 H 1S 2S 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 -0.8666 -1.1686 1.0302 1.7826 -181.6876 -120.7828 -132.5804 -7.2556 4.5257 2.4980 -36.6706 24.2341 12.4365 -7.2556 4.5257 2.4980 -83.9538 -23.1015 10.0806 2.3904 -33.5375 56.7467 8.3945 -1.9502 13.7588 -6.2567 -9923.3811 -1511.7329 -701.5318 -95.4826 134.5865 -87.5932 -46.6755 -8.7540 4.0428 -1418.7581 -1336.6200 -389.5895 40.9430 1.7499 0.5019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:19,18,13,16,21,10,17,11,20,15,9,22,6,5,12,14,4,8,7,3,1,2/CRV:12.3,20.1/rA:52OOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s1s4;s6;s2s7;s9s12;s13s14;s8;s7;s8;s9;s17;s3s20s21;s4;s5;s6;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6643259 0.1600604 0.1432167 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= 271 271 271 271 271 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 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= 18528 NPrTT= 92358 LenC2= 16691 LenP2D= 53290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.48D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 271 271 271 271 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -965.848680377626 -966.046351598836 -0.197671221209 -966.315123702229 -0.268772103394 -965.677015733105 0.638107969124 -966.319386501871 -0.642370768766 -966.390686559040 -0.071300057169 -966.391009867931 -0.000323308891 -966.391109147652 -0.000099279721 -966.391113405063 -0.000004257412 -966.391173218560 -0.000059813497 -966.391174398111 -0.000001179551 -966.391174360862 0.000000037249 -966.391174425486 -0.000000064625 -966.391174434971 -0.000000009485 -966.391174435709 -0.000000000738 -966.391174435724 -0.000000000014 -966.391174435750 -0.000000000026 -966.391174436 17 9.626159697237e+02 -6.346514045695e+03 2.370158495865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.40929833e-01 -4.59751235e-01 4.05314964e-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 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 -0.010212580 0.009646385 0.031319981 -0.030286104 0.004356897 -0.015762557 0.042232826 0.008960825 -0.019453990 0.001135349 0.001754132 0.012762025 0.002110920 0.000841945 -0.002933283 0.007691648 -0.001651781 -0.005581014 0.008329408 0.004880048 0.002810022 -0.003006660 0.004970374 -0.003009347 -0.002808215 -0.003217688 -0.002468966 0.001817677 -0.002704205 -0.002004138 0.001078224 -0.001811813 0.000474113 0.002373552 0.006373725 -0.021506341 0.001332471 -0.008480564 -0.001824621 0.010526108 -0.012666442 -0.000477929 0.000266022 0.005461018 0.000241880 -0.010106369 -0.003315079 0.001688689 -0.011295618 0.003022649 0.004257074 -0.002006125 -0.003505558 0.002760051 0.000573921 -0.002489035 0.002376364 -0.012357735 0.007739916 0.000763459 0.002716111 0.002596641 -0.002146358 -0.015455836 -0.006647732 0.014853587 0.000156648 -0.000569240 -0.008529068 0.001136544 -0.004596460 0.006671884 0.001827822 0.001976318 0.005319319 -0.003239267 0.000507206 0.007078745 0.001020254 0.002129283 -0.007938437 0.005716208 0.003837712 0.003621560 -0.001772733 -0.003256895 0.008113261 -0.002399921 0.009213297 -0.002023914 -0.006499378 -0.004177883 -0.011053985 0.002376503 -0.005729745 0.001346384 0.002046808 -0.001750001 -0.006894755 0.008668537 -0.001086686 0.011210593 0.000884734 0.000918194 -0.007587822 0.003692392 -0.008268005 0.000274883 -0.004855878 0.004323764 -0.003227469 -0.004279563 -0.002554333 0.003346551 -0.006696165 0.000256721 0.004357421 -0.000444140 0.003275811 -0.004320053 -0.003696283 0.004502279 0.000174720 0.006962866 0.000386583 -0.000941251 -0.004469802 -0.004287067 -0.001908605 -0.003463148 0.005754438 0.000582863 0.007454594 -0.000491519 -0.001391888 -0.003636903 -0.004982027 -0.004906705 0.003073164 -0.002961464 -0.005989843 0.004845117 -0.006538214 0.000857687 -0.000689411 -0.005212716 0.006620139 0.005814220 0.002104991 0.000920487 0.005607588 -0.013638703 0.005766218 0.000209597 0.016799701 0.003312377 0.042232826 0.007764721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -966.406649331517 -966.406664659397 -0.000015327880 -966.406663375359 0.000001284038 -966.406665295164 -0.000001919805 -966.406665344371 -0.000000049207 -966.406665356436 -0.000000012065 -966.406665357028 -0.000000000592 -966.406665357022 0.000000000006 -966.406665357 8 9.614115246733e+02 -6.310670187896e+03 2.353069286594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.762217 -18.752636 -18.749712 -9.984913 -9.951639 -9.939199 -9.916509 -9.908183 -9.904226 -9.903006 -9.902229 -9.901454 -9.900108 -9.899313 -9.897947 -9.891533 -9.890182 -9.889102 -9.885297 -9.884496 -9.883700 -9.874425 -0.944641 -0.928168 -0.919293 -0.786268 -0.768324 -0.722512 -0.714968 -0.691120 -0.677923 -0.655713 -0.643655 -0.614683 -0.608439 -0.600346 -0.575602 -0.555875 -0.531112 -0.519807 -0.494788 -0.492096 -0.474050 -0.454517 -0.449809 -0.446827 -0.432566 -0.431800 -0.421557 -0.408441 -0.406490 -0.393498 -0.384954 -0.381274 -0.376302 -0.364815 -0.362794 -0.357405 -0.354523 -0.351334 -0.337538 -0.335562 -0.330084 -0.325345 -0.323138 -0.319167 -0.313243 -0.308604 -0.307009 -0.302978 -0.296262 -0.293190 -0.288366 -0.287582 -0.273395 -0.270927 -0.264688 -0.261937 -0.256846 -0.248857 -0.238154 -0.221774 -0.206840 -0.191296 -0.060990 0.031945 0.036940 0.066128 0.069943 0.074999 0.087571 0.092775 0.094471 0.096068 0.100728 0.103353 0.108096 0.113444 0.118598 0.122005 0.124166 0.127396 0.130113 0.132809 0.137338 0.142193 0.145736 0.149666 0.154753 0.155942 0.162055 0.165738 0.167423 0.170359 0.178590 0.183595 0.189362 0.190996 0.195203 0.196931 0.203968 0.210668 0.213297 0.214515 0.219622 0.222555 0.226508 0.232403 0.234879 0.240030 0.243188 0.247021 0.256141 0.263785 0.267893 0.271573 0.280216 0.285699 0.293251 0.301423 0.304899 0.308773 0.316953 0.322209 0.327111 0.341688 0.344984 0.347595 0.351955 0.362962 0.366277 0.376613 0.378240 0.387136 0.392237 0.399416 0.404627 0.411998 0.412571 0.425024 0.428808 0.435158 0.439391 0.440320 0.452577 0.460354 0.464270 0.467402 0.477126 0.482724 0.491373 0.503770 0.507325 0.510345 0.522263 0.528605 0.544260 0.547981 0.549244 0.568430 0.574912 0.582666 0.592166 0.596774 0.603994 0.612737 0.619715 0.642021 0.654174 0.675530 0.683199 0.707969 0.717208 0.728786 0.767238 0.781191 0.793294 0.811338 0.816977 0.840759 0.844319 0.856314 0.886210 0.889100 0.901074 0.903255 0.914996 0.919557 0.933332 0.940862 0.957443 0.961729 0.973612 0.988282 0.991870 0.996528 1.014156 1.028246 1.029601 1.038384 1.057404 1.062907 1.083839 1.087444 1.103121 1.115290 1.124717 1.133583 1.141097 1.151827 1.158190 1.162247 1.181158 1.184477 1.194334 1.198269 1.220991 1.223614 1.238261 1.251956 1.265472 1.268592 1.293293 1.313700 1.338070 1.346995 1.376688 1.406284 1.443826 1.466437 1.487249 1.551384 1.567438 1.624735 1.659449 1.696462 1.789528 1.814282 22.408273 22.494482 22.543591 22.580187 22.608194 22.614462 22.618113 22.635983 22.645652 22.668804 22.673071 22.687399 22.692297 22.712029 22.713243 22.731769 22.754384 22.773841 22.790905 41.529097 41.552061 41.566502 29.118415 29.117859 29.116974 15.956498 15.959204 15.959458 15.959430 15.957658 15.955479 15.954792 15.955635 15.957278 15.957768 15.955979 15.957517 15.957119 15.956738 15.956155 15.957514 15.955524 15.957155 15.955864 2.638084 2.507516 2.528303 1.327870 1.345343 1.445026 1.393716 1.395881 1.497708 1.486993 1.428947 1.378119 1.581574 1.352034 1.440958 1.334568 1.478446 1.460784 1.429762 1.363571 1.364040 1.270054 1.386995 1.182275 1.053304 1.066042 1.075134 1.258572 1.149663 1.366783 1.139776 1.192182 1.211697 1.102456 1.305613 1.347560 1.333122 1.350369 1.156052 1.195677 1.290995 1.230851 1.456910 1.401985 1.490977 1.357922 1.324138 1.494113 1.273342 1.450476 1.641339 1.462028 1.365120 1.417169 1.349401 1.469032 1.561786 1.643751 1.593728 2.175612 2.110465 2.286041 2.006616 1.386368 1.387574 1.078265 1.103269 1.215704 1.165738 1.505636 1.134228 1.110444 1.222456 1.135100 1.248583 1.268343 1.265548 1.352820 1.344371 1.119095 1.270026 1.242668 1.259014 1.354942 1.359961 1.338611 1.284873 1.280050 1.414486 1.377554 1.183874 1.318617 1.509773 1.455947 1.358829 1.287722 1.408526 1.366379 1.479469 1.429095 1.383920 1.455999 1.489867 1.540477 1.288225 1.437370 1.578050 1.440566 1.513512 1.513605 1.442262 1.566631 1.565681 1.437866 1.732402 1.664819 1.470163 1.631302 1.572019 1.625538 1.607277 1.578536 1.896155 1.948407 1.834099 1.791551 2.037532 1.770804 1.627596 1.825202 2.206067 2.133465 2.195032 2.108378 2.362518 2.053344 2.414281 2.443568 1.960164 2.031131 2.325622 2.469922 2.341294 2.051333 1.903617 1.923025 2.066364 1.970686 2.047368 2.347590 2.065238 2.158698 2.283726 2.656091 2.134876 2.112037 2.211553 1.930114 2.002544 2.063319 2.129676 2.085166 2.034926 1.867427 2.215555 2.129067 2.331774 2.083540 2.073257 2.217821 2.211411 2.070405 2.275994 2.271191 2.540533 2.558489 2.566065 2.743353 2.658871 2.540625 2.699235 2.803745 2.903034 2.662181 2.781706 2.995687 2.872013 2.716882 2.840017 3.027709 2.938948 2.974521 2.941393 2.888195 2.851976 2.884877 2.990391 2.947867 2.952439 2.774844 2.902391 2.741607 2.887432 2.786632 2.839714 2.790773 2.844159 2.720074 2.701696 2.739087 2.764446 2.881708 2.757959 2.741370 2.845766 2.837323 2.705554 2.756595 2.818215 2.897055 2.781270 2.886056 2.827156 2.974633 2.908314 2.910782 2.998538 3.217859 2.981762 3.289564 3.184727 3.440194 3.484762 5.088954 4.684621 4.983200 57.420922 57.417824 57.410356 57.412088 57.411720 57.409437 57.405989 57.398337 57.398395 57.399470 57.382536 57.401176 57.395405 57.383414 57.380788 57.387011 57.400587 57.394188 57.400219 105.847957 105.843532 105.844701 9.614115246733D+02 PT5903.700S Sat Sep 9 11:25:54 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 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 H 1S|2S|24 H 1S|2S|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 1.13226 0.85953 0.93843 0.91178 1.30419 1.10197 1.06642 0.49226 0.31093 0.31980 1.13227 0.85947 0.94239 0.90403 1.16890 0.99247 1.31121 0.41961 0.20091 0.49196 1.13248 0.85919 0.97532 0.84466 1.06186 1.23465 1.09485 0.22426 0.40211 0.35315 1.17426 0.81387 0.71872 0.61150 0.87732 0.85743 0.90768 0.03569 0.01534 0.18850 1.17433 0.81392 0.71675 0.63084 0.85144 0.85634 0.90417 0.00861 0.05433 0.16182 1.17426 0.81390 0.71491 0.62200 0.87007 0.86026 0.91351 0.03395 0.01760 0.13496 1.17432 0.81386 0.71968 0.50137 0.87272 0.87045 0.85276 -0.05364 0.00092 -0.13277 1.17437 0.81383 0.71577 0.57000 0.86149 0.85301 0.84979 -0.00727 -0.05972 -0.16707 1.17428 0.81401 0.71815 0.57648 0.85660 0.86421 0.91205 -0.00572 -0.00262 0.12137 1.17423 0.81408 0.71823 0.65704 0.86852 0.88621 0.92408 0.08532 0.17260 0.23521 1.17426 0.81407 0.72037 0.65335 0.86959 0.90166 0.90497 0.11284 0.17278 0.21237 1.17436 0.81393 0.73333 0.62790 0.91637 0.92840 0.72727 0.06836 0.21501 -0.03074 1.17423 0.81415 0.72086 0.63259 0.85686 0.90998 0.91971 0.08088 0.19825 0.27223 1.17439 0.81392 0.73808 0.58337 0.80898 0.83666 0.92352 0.07882 0.05147 0.19060 1.17425 0.81401 0.72042 0.66064 0.87817 0.89399 0.91311 0.06725 0.18816 0.29398 1.17425 0.81416 0.72311 0.61284 0.89272 0.86286 0.92555 0.13031 0.11190 0.22415 1.17425 0.81413 0.72170 0.65335 0.86303 0.89946 0.91482 0.06810 0.19529 0.20106 1.17419 0.81423 0.72177 0.71507 0.92925 0.92452 0.87416 0.23464 0.26563 0.16272 1.17420 0.81418 0.72012 0.74556 0.92623 0.92210 0.88076 0.26039 0.25667 0.16732 1.17420 0.81406 0.72475 0.64532 0.88578 0.89555 0.92897 0.10243 0.17708 0.24263 1.17420 0.81409 0.72593 0.63938 0.89828 0.91405 0.89859 0.11791 0.20169 0.17301 1.17464 0.81378 0.79547 0.34172 0.83894 0.85415 0.76605 0.04652 0.10558 0.12495 0.52357 0.21367 0.51864 0.23817 0.51830 0.21673 0.52006 0.24978 0.52320 0.25034 0.52190 0.25577 0.51888 0.26630 0.52094 0.28505 0.52822 0.25102 0.52088 0.25096 0.52151 0.24727 0.52609 0.25853 0.51803 0.25974 0.51945 0.27225 0.51519 0.24706 0.52004 0.26105 0.52068 0.25417 0.51923 0.25780 0.51406 0.26692 0.51869 0.25758 0.51637 0.24130 0.51665 0.25392 0.51756 0.23950 0.51876 0.25803 0.51305 0.23787 0.51203 0.24085 0.51296 0.25419 0.51314 0.23529 0.49920 0.15892 0.50038 0.16809 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 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 -0.437572 -0.423231 -0.182539 -0.200312 -0.172553 -0.155444 0.380344 0.395781 -0.028810 -0.535522 -0.536255 -0.174199 -0.579743 -0.199812 -0.603973 -0.471853 -0.505181 -0.816176 -0.867519 -0.590779 -0.557117 0.138207 0.262755 0.243187 0.264967 0.230161 0.226465 0.222333 0.214817 0.194009 0.220767 0.228165 0.231225 0.215380 0.222235 0.208297 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6PY 6PZ 3 O 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 H 1S 2S 24 H 1S 2S 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 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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 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 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 H 1S|2S|24 H 1S|2S|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 1.13235 0.85946 0.94224 0.93063 1.30650 1.09462 1.03310 0.51184 0.32407 0.33197 1.13236 0.85940 0.94668 0.91832 1.14865 1.00898 1.27622 0.43203 0.24006 0.48068 1.13254 0.85914 0.97797 0.85886 1.03858 1.22938 1.09786 0.24601 0.40735 0.35342 1.17429 0.81388 0.71816 0.61744 0.87455 0.85574 0.90118 0.03222 0.00959 0.20295 1.17434 0.81393 0.71584 0.63780 0.85050 0.85616 0.89994 0.00598 0.04499 0.16512 1.17431 0.81392 0.71411 0.63409 0.86195 0.85014 0.91027 0.03265 0.01680 0.13330 1.17436 0.81388 0.71891 0.51425 0.86036 0.86310 0.85238 -0.06008 -0.01518 -0.10864 1.17440 0.81383 0.71524 0.57604 0.85916 0.84827 0.84741 -0.00714 -0.05086 -0.16200 1.17432 0.81401 0.71812 0.58608 0.84798 0.86081 0.90759 -0.00281 -0.00682 0.12077 1.17427 0.81410 0.71697 0.66835 0.86455 0.88210 0.91546 0.09392 0.17335 0.22168 1.17430 0.81410 0.71912 0.66777 0.86202 0.89638 0.89558 0.11685 0.16999 0.20167 1.17446 0.81392 0.73261 0.64923 0.90807 0.92278 0.70165 0.07377 0.19795 -0.02458 1.17429 0.81418 0.71944 0.65195 0.84459 0.90058 0.91222 0.09317 0.19571 0.24912 1.17450 0.81392 0.73610 0.61120 0.78806 0.82164 0.91302 0.06567 0.06641 0.20405 1.17428 0.81405 0.71883 0.67255 0.87059 0.89090 0.90546 0.07034 0.18769 0.26908 1.17429 0.81418 0.72263 0.62893 0.88317 0.85593 0.91884 0.13281 0.11463 0.21563 1.17431 0.81414 0.72110 0.67222 0.84654 0.89530 0.90813 0.07079 0.19163 0.19991 1.17422 0.81425 0.72061 0.72375 0.92325 0.92182 0.87004 0.22842 0.26532 0.15964 1.17422 0.81420 0.71836 0.75518 0.92203 0.91619 0.87557 0.25624 0.25307 0.16475 1.17425 0.81408 0.72215 0.67162 0.87677 0.88645 0.92352 0.10813 0.17379 0.23865 1.17426 0.81411 0.72394 0.66275 0.88368 0.90966 0.88819 0.11757 0.19911 0.15747 1.17471 0.81379 0.79471 0.35884 0.81222 0.84591 0.76789 0.05876 0.10738 0.11628 0.51755 0.22582 0.51328 0.24629 0.51420 0.23182 0.51526 0.25962 0.51759 0.26653 0.51761 0.26189 0.51322 0.28536 0.51454 0.29290 0.51982 0.26493 0.51669 0.26177 0.51620 0.26291 0.51781 0.27800 0.51231 0.27392 0.51326 0.28043 0.51128 0.25356 0.51594 0.26806 0.51631 0.26090 0.51553 0.26476 0.50982 0.26635 0.51469 0.27018 0.51319 0.25367 0.51260 0.26288 0.51294 0.24341 0.51369 0.26926 0.50864 0.24362 0.50588 0.25591 0.50761 0.27412 0.50991 0.24376 0.49074 0.17105 0.49142 0.17875 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 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 -0.466778 -0.443390 -0.201120 -0.199981 -0.164606 -0.141548 0.386657 0.385661 -0.020042 -0.524759 -0.517784 -0.149868 -0.555231 -0.194568 -0.573762 -0.461032 -0.494080 -0.801304 -0.849815 -0.589422 -0.530738 0.149513 0.256626 0.240427 0.253986 0.225121 0.215875 0.220496 0.201415 0.192559 0.215249 0.221537 0.220892 0.204195 0.213771 0.206305 0.235158 0.216000 0.222788 0.219706 0.223829 0.215127 0.233142 0.224519 0.243646 0.217053 0.247737 0.238210 0.218269 0.246325 0.338203 0.329830 0.00000 -4.23050563e-01 -5.51457700e-01 5.79833495e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0753 -1.4017 1.4738 2.3006 -180.4545 -121.2935 -133.0534 -8.8842 4.7094 2.9891 -35.5207 23.6403 11.8804 -8.8842 4.7094 2.9891 -95.2192 -26.5061 13.4904 -1.9047 -32.6147 72.2824 5.3145 -4.7105 17.0867 -7.0991 -9998.1816 -1521.9741 -723.0953 -200.3921 163.5399 -101.3472 -46.8715 3.7846 3.9653 -1440.7474 -1377.4516 -387.7261 68.8781 -1.7983 -8.9924 0 -966.4066654 8.806E-9 5.294E-5 -26.4087908,17.5760182,8.8327727,-6.6051918,3.5013254,2.2223359 C01 [X(C19H30O3)] -0.4230506 -0.5514577 0.5798335 @ -0.000022388 0.000082659 -0.000190082 0.000098126 -0.000151558 -0.000003713 0.000142546 0.000016695 -0.000063730 0.000005628 0.000127351 0.000027587 -0.000041392 0.000000896 0.000012921 -0.000070927 0.000016687 -0.000037634 0.000145054 0.000013081 0.000035619 0.000021039 -0.000020870 -0.000056197 0.000010554 -0.000028459 0.000002143 0.000033055 0.000008590 0.000049739 -0.000010249 0.000053232 -0.000010302 -0.000063517 -0.000110576 0.000280146 0.000015024 -0.000059375 0.000065616 -0.000187679 0.000146945 -0.000055770 0.000097911 0.000010560 -0.000007652 -0.000053298 -0.000064648 -0.000027503 -0.000015675 0.000033178 0.000058005 -0.000012475 -0.000024631 -0.000085507 0.000031516 -0.000003906 -0.000029076 -0.000074069 0.000057670 0.000067831 -0.000007179 0.000059356 -0.000040908 -0.000130409 -0.000050858 0.000031679 -0.000018731 -0.000021343 -0.000041787 0.000004394 -0.000013921 0.000001845 0.000002503 0.000025969 0.000028407 -0.000015697 0.000007278 0.000018802 0.000008105 -0.000008797 0.000005597 0.000022721 0.000002296 -0.000024954 0.000006617 0.000001138 -0.000014246 0.000008189 0.000019337 -0.000008301 -0.000005464 -0.000014716 -0.000025420 -0.000017798 0.000005092 -0.000003839 0.000004645 0.000024026 -0.000028107 0.000054059 0.000029965 0.000040643 -0.000033764 -0.000009581 -0.000005631 -0.000010854 -0.000005046 0.000008901 0.000012461 0.000048094 -0.000005387 0.000010274 0.000020141 0.000015430 0.000019133 -0.000011864 -0.000010030 0.000023727 -0.000015126 -0.000036510 -0.000013149 0.000016319 -0.000001882 -0.000012486 -0.000024783 -0.000002870 -0.000008230 -0.000003602 0.000013086 -0.000001795 -0.000011131 0.000000182 0.000015151 -0.000022192 0.000013507 -0.000001101 -0.000021641 0.000002825 0.000017506 -0.000039741 -0.000016241 0.000017549 -0.000057569 -0.000019703 -0.000009475 -0.000049783 0.000019307 0.000010706 -0.000015718 0.000004940 0.000001461 -0.000035606 0.000033078 -0.000001851 0.000070488 0.000015147 276.20149999999984 AuxInfo=1/0/N:19,18,13,16,21,10,17,11,20,15,9,22,6,5,12,14,4,8,7,3,1,2/CRV:12.3,20.1/rA:52OOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s1s4;s6;s2s7;s9s12;s13s14;s8;s7;s8;s9;s17;s3s20s21;s4;s5;s6;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000167728 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:19,18,13,16,21,10,17,11,20,15,9,22,6,5,12,14,4,8,7,3,1,2/CRV:12.3,20.1/rA:52OOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s1s4;s6;s2s7;s9s12;s13s14;s8;s7;s8;s9;s17;s3s20s21;s4;s5;s6;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12217.inp" -scrdir="/scratch/" chk=000167728-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 000167728 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000272 0.000057 0.055125 0.010811 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.735950e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2029.7826973879 280 648 280 84 84 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 C19H30O3 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 0 276.20149999999984 AuxInfo=1/0/N:19,18,13,16,21,10,17,11,20,15,9,22,6,5,12,14,4,8,7,3,1,2/CRV:12.3,20.1/rA:52OOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s1s4;s6;s2s7;s9s12;s13s14;s8;s7;s8;s9;s17;s3s20s21;s4;s5;s6;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6643259 0.1600604 0.1432167 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= 18528 NPrTT= 92358 LenC2= 16691 LenP2D= 53290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.48D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 271 271 271 271 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -965.889662003836 -966.075540949199 -0.185878945363 -966.306623186749 -0.231082237550 -965.357790031702 0.948833155046 -966.291637300167 -0.933847268465 -966.406036675873 -0.114399375706 -966.406240262110 -0.000203586237 -966.406423644746 -0.000183382636 -966.406431609839 -0.000007965093 -966.406631439910 -0.000199830071 -966.406632422775 -0.000000982865 -966.406632127060 0.000000295715 -966.406632572269 -0.000000445209 -966.406632605674 -0.000000033405 -966.406632606618 -0.000000000944 -966.406632606661 -0.000000000043 -966.406632606691 -0.000000000030 -966.406632607 17 9.614116900859e+02 -6.310670318842e+03 2.353069298762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189036. IVT= 257686 IEndB= 257686 NGot= 939524096 MDV= 165428941 LenX= 165428941 LenY= 165350100 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784946400. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 2.06D+02 3.00D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 4.47D+01 2.00D+00. 156 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 4.42D-02 1.31D-02. 156 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.84D-05 3.06D-04. 73 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 7.69D-10 3.28D-06. 3 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 6.76D-14 5.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 700 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.248 -1.198 192.557 2.365 3.225 164.136 343.865 -3.201 320.468 12.156 -0.446 315.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7348.300S Sat Sep 9 11:56:50 2017 -18.76222 -18.75264 -18.74971 -9.98491 -9.95164 -9.93920 -9.91651 -9.90818 -9.90422 -9.90300 -9.90223 -9.90145 -9.90011 -9.89931 -9.89794 -9.89153 -9.89018 -9.88910 -9.88530 -9.88450 -9.88370 -9.87442 -0.94464 -0.92817 -0.91929 -0.78627 -0.76832 -0.72251 -0.71497 -0.69112 -0.67792 -0.65571 -0.64366 -0.61468 -0.60844 -0.60035 -0.57560 -0.55587 -0.53111 -0.51981 -0.49479 -0.49209 -0.47405 -0.45452 -0.44981 -0.44683 -0.43257 -0.43180 -0.42156 -0.40844 -0.40649 -0.39350 -0.38495 -0.38127 -0.37630 -0.36482 -0.36279 -0.35741 -0.35452 -0.35133 -0.33754 -0.33556 -0.33008 -0.32535 -0.32314 -0.31917 -0.31324 -0.30860 -0.30701 -0.30298 -0.29626 -0.29319 -0.28837 -0.28758 -0.27340 -0.27093 -0.26469 -0.26194 -0.25685 -0.24886 -0.23815 -0.22177 -0.20684 -0.19130 -0.06099 0.03194 0.03694 0.06613 0.06994 0.07500 0.08757 0.09278 0.09447 0.09607 0.10073 0.10335 0.10810 0.11344 0.11860 0.12201 0.12417 0.12740 0.13011 0.13281 0.13734 0.14220 0.14574 0.14967 0.15476 0.15594 0.16206 0.16574 0.16742 0.17036 0.17859 0.18360 0.18936 0.19100 0.19520 0.19693 0.20397 0.21067 0.21330 0.21452 0.21962 0.22256 0.22651 0.23240 0.23488 0.24003 0.24319 0.24702 0.25614 0.26379 0.26789 0.27157 0.28022 0.28570 0.29325 0.30142 0.30490 0.30877 0.31696 0.32221 0.32711 0.34169 0.34499 0.34760 0.35196 0.36296 0.36628 0.37661 0.37824 0.38714 0.39224 0.39942 0.40463 0.41200 0.41257 0.42502 0.42881 0.43516 0.43939 0.44032 0.45258 0.46035 0.46427 0.46740 0.47713 0.48272 0.49137 0.50377 0.50732 0.51035 0.52227 0.52861 0.54426 0.54799 0.54925 0.56843 0.57492 0.58267 0.59218 0.59677 0.60400 0.61274 0.61973 0.64202 0.65418 0.67554 0.68321 0.70797 0.71721 0.72878 0.76724 0.78119 0.79330 0.81134 0.81698 0.84076 0.84432 0.85632 0.88621 0.88910 0.90108 0.90326 0.91500 0.91956 0.93333 0.94087 0.95745 0.96173 0.97361 0.98828 0.99186 0.99653 1.01416 1.02825 1.02960 1.03839 1.05741 1.06291 1.08384 1.08744 1.10312 1.11529 1.12472 1.13359 1.14110 1.15183 1.15819 1.16225 1.18116 1.18448 1.19433 1.19827 1.22099 1.22362 1.23826 1.25196 1.26547 1.26859 1.29329 1.31370 1.33807 1.34700 1.37669 1.40628 1.44382 1.46644 1.48725 1.55138 1.56743 1.62473 1.65945 1.69646 1.78953 1.81428 22.40827 22.49448 22.54359 22.58019 22.60819 22.61446 22.61811 22.63598 22.64565 22.66881 22.67307 22.68740 22.69230 22.71203 22.71324 22.73177 22.75439 22.77384 22.79091 41.52910 41.55206 41.56650 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 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 -0.466784 -0.443392 -0.201125 -0.199821 -0.164693 -0.141558 0.386732 0.385708 -0.019949 -0.524773 -0.517733 -0.149865 -0.555246 -0.194600 -0.573745 -0.461077 -0.494146 -0.801342 -0.849832 -0.589498 -0.530651 0.149511 0.256553 0.240415 0.253982 0.225081 0.215873 0.220495 0.201403 0.192556 0.215243 0.221538 0.220890 0.204208 0.213763 0.206312 0.235172 0.216011 0.222788 0.219701 0.223832 0.215121 0.233141 0.224523 0.243664 0.217052 0.247756 0.238226 0.218233 0.246309 0.338203 0.329831 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 O O O C C C C C C C C C C C C C C C C C C C -0.128581 -0.113561 -0.201125 0.056732 0.075722 0.112425 0.386732 0.385708 0.205132 -0.088405 -0.123773 0.065378 -0.112818 0.009608 -0.153669 -0.009893 -0.051657 -0.129248 -0.164593 -0.103516 -0.066109 0.149511 0.00000 -4.24157506e-01 5.62234167e-01 -5.68546857e-01 2.43247774e+02 -1.19751263e+00 1.92557160e+02 2.36502502e+00 3.22469556e+00 1.64136061e+02 -10.1505 -1.8488 -0.0010 0.0002 0.0003 12.0314 32.7071 65.2060 72.8931 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 32.3143 65.1295 72.6749 90.0492 106.2007 108.3914 128.7693 158.0202 182.3076 194.8261 209.3669 224.2823 231.4609 233.2203 263.9472 270.0182 275.8404 291.9718 302.4920 319.6638 328.2356 339.6619 362.9738 380.6771 391.5041 418.1159 424.9555 453.0974 469.2674 485.3084 492.8153 517.8450 534.5273 547.7312 565.1762 603.1310 617.8443 640.0968 713.9553 721.1854 730.8328 770.6344 807.3725 822.6578 831.5654 835.9420 846.1963 871.6922 887.2605 905.0698 917.5455 925.9276 942.3613 955.4647 972.8556 985.4612 996.7739 1006.7734 1009.9816 1015.0995 1018.4006 1028.6903 1038.3019 1063.9952 1076.7883 1085.6381 1094.4761 1102.8733 1111.2921 1121.7079 1132.8332 1140.1154 1152.0739 1154.7206 1165.1982 1182.4603 1192.9535 1195.3772 1207.8063 1211.5371 1225.6769 1232.7543 1237.3998 1244.4433 1249.2006 1252.1324 1260.5356 1273.1214 1284.1270 1287.4174 1293.3838 1298.9177 1304.1264 1321.3521 1322.9461 1328.7710 1331.2954 1340.1100 1342.6901 1349.9172 1359.1729 1361.3013 1369.7673 1382.5352 1386.2315 1395.4255 1400.0800 1428.0048 1446.1112 1457.2702 1458.9323 1466.2447 1471.7249 1473.5311 1477.2953 1487.2015 1488.0903 1491.9542 1495.6500 1631.7823 2924.8773 2941.9824 2945.2076 2945.3952 2953.3283 2960.0028 2962.6348 2969.6862 2973.3430 2975.5039 2980.6534 2984.6543 2988.0041 2988.2016 2994.9565 3004.0762 3010.7590 3019.7832 3036.2840 3038.1617 3043.5136 3051.8995 3069.2901 3074.1208 3077.5753 3080.1163 3083.3016 3092.2072 3555.7963 3567.0887 4.8522 4.6793 3.3137 3.2789 3.8468 1.9678 2.7947 2.9321 1.7190 2.2915 3.8169 3.3220 1.5034 1.9117 2.5688 1.1992 2.3922 1.2672 2.7244 2.1539 2.5881 2.8703 2.1755 2.7504 2.4791 3.4022 3.7171 2.7910 2.9725 3.8639 3.1830 2.6596 3.5340 3.0939 3.9286 2.8013 2.8134 3.0512 2.4083 3.4566 2.8791 2.5640 2.6356 2.0385 1.8044 1.7596 1.8343 2.2098 2.5570 1.8626 2.0770 2.3075 1.7934 2.0515 2.1117 2.4483 1.8641 2.2814 2.3955 2.1990 2.5737 1.9832 2.0442 1.9809 2.7863 1.9765 1.9186 1.6518 2.4327 1.8869 2.0478 1.3819 1.8223 1.8703 1.5443 1.5264 1.8144 2.0648 1.7049 1.3834 1.5537 1.3503 1.4134 1.3843 1.4505 1.4792 1.5128 1.4685 1.4037 1.3109 1.5327 1.4362 1.4056 1.4337 1.5868 1.3557 1.4454 1.4325 1.4488 1.4942 1.4534 1.3991 1.4106 1.3178 1.5859 1.2190 1.2163 1.0788 1.0837 1.0856 1.0730 1.0816 1.0828 1.0784 1.0751 1.0664 1.0683 1.0577 1.0602 9.9069 1.0843 1.0784 1.0668 1.0710 1.0772 1.0817 1.0726 1.0643 1.0652 1.0807 1.0583 1.0474 1.0632 1.0600 1.0391 1.0932 1.0985 1.0619 1.0996 1.0972 1.1007 1.1000 1.0977 1.0977 1.0969 1.1003 1.1011 1.0980 1.0660 1.0662 0.0030 0.0117 0.0103 0.0157 0.0256 0.0136 0.0273 0.0431 0.0337 0.0512 0.0986 0.0985 0.0475 0.0613 0.1054 0.0515 0.1072 0.0636 0.1469 0.1297 0.1643 0.1951 0.1689 0.2348 0.2239 0.3504 0.3955 0.3376 0.3857 0.5362 0.4555 0.4202 0.5949 0.5469 0.7394 0.6004 0.6328 0.7366 0.7233 1.0592 0.9060 0.8971 1.0122 0.8128 0.7352 0.7245 0.7739 0.9893 1.1860 0.8990 1.0303 1.1656 0.9383 1.1035 1.1775 1.4009 1.0912 1.3624 1.4397 1.3351 1.5727 1.2365 1.2984 1.3213 1.9035 1.3725 1.3541 1.1838 1.7701 1.3988 1.5484 1.0584 1.4250 1.4693 1.2353 1.2575 1.5214 1.7383 1.4653 1.1964 1.3752 1.2091 1.2751 1.2631 1.3336 1.3664 1.4163 1.4024 1.3638 1.2802 1.5106 1.4276 1.4085 1.4749 1.6363 1.4103 1.5094 1.5158 1.5389 1.6043 1.5819 1.5276 1.5594 1.4840 1.7956 1.3985 1.4048 1.2962 1.3352 1.3584 1.3456 1.3701 1.3819 1.3796 1.3824 1.3897 1.3938 1.3872 1.3974 15.5421 5.4652 5.4991 5.4523 5.4743 5.5354 5.5841 5.5466 5.5301 5.5482 5.6375 5.5399 5.4972 5.5928 5.5767 5.4916 5.8127 5.8667 5.7056 5.9725 5.9670 6.0069 6.0363 6.0927 6.1118 6.1212 6.1503 6.1674 6.1859 7.9408 7.9934 2.8861 2.9589 1.0818 3.6251 0.6728 0.5949 1.2092 2.3423 1.8142 1.0729 2.7204 2.1369 2.3891 5.6019 10.8149 111.3027 6.7965 169.3481 2.6879 2.2444 3.5378 1.9270 2.1451 2.4142 2.1590 6.0397 2.3109 3.8884 1.4371 8.5048 10.8471 0.8078 1.9767 6.4274 0.8752 2.2471 2.8908 4.4736 3.4448 6.8930 7.8836 1.3584 10.2327 0.2612 10.4574 0.5865 1.5212 2.5700 9.1323 1.2004 8.8179 5.4266 2.3462 7.6772 13.1657 27.0778 6.1963 11.6186 66.3803 26.7569 12.2712 7.7339 4.8768 11.0491 1.3413 15.1576 3.4136 18.3636 13.9055 4.2385 7.9415 4.4101 7.7697 7.4939 12.4060 29.7325 14.8178 13.6152 18.7066 4.0188 12.4702 31.5549 5.9323 3.2941 8.1431 5.4373 2.5015 3.3086 6.6864 4.8741 4.8686 1.5663 16.2770 2.8139 7.8610 0.3473 2.6707 5.0088 1.3095 2.5298 0.3029 0.5698 0.3354 6.9163 3.7020 13.6297 31.7815 13.9516 15.0185 19.2497 3.1145 8.1769 3.3237 12.6656 2.6433 6.3144 4.0036 6.9395 8.3984 196.2256 37.9323 21.5179 24.9304 33.6349 19.1801 11.0593 45.4094 4.6025 39.7022 29.1407 8.3779 24.4887 36.5092 40.4044 20.1926 61.7759 40.4559 38.6256 14.7603 59.5241 27.3828 14.3300 37.7986 12.1081 43.7019 47.7294 36.0066 31.2060 4.3970 3.3132 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 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