Gaussian 09 GINC-KIMIK2033 CBGUSER 000205462 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 312.2335999999998 0 1 AuxInfo=1/0/N:20,25,15,16,17,21,14,19,11,10,9,12,22,24,18,23,13,8,6,5,4,7,3,2,1/CRV:13.3,14.3,15.3,16.3,23.1,24.1/rA:57OO1O1CCCCCCCCCCCCCCC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6;s4;s5;s8s9;s7s10;s8;s6;s4;s7;s14;s13s17;s13;s16;s19;s18;s2s21s22;s1s3;s24;s5;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s20;s21;s21;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10478.inp" -scrdir="/scratch/" chk=000205462.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205462 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 24 25 25 25 7 24 23 24 5 7 9 15 6 10 26 8 14 27 12 16 11 13 28 11 29 30 12 31 32 33 34 35 36 18 19 37 17 38 39 40 41 42 20 43 44 18 45 46 22 21 47 48 49 50 51 23 52 53 23 54 25 55 56 57 1.4817 1.3681 1.2135 1.2098 1.5637 1.5711 1.5367 1.5363 1.5332 1.5381 1.1234 1.555 1.5357 1.1156 1.5521 1.5289 1.5455 1.5523 1.1182 1.5379 1.1086 1.1063 1.5448 1.1012 1.1022 1.1073 1.1073 1.1022 1.105 1.5159 1.5453 1.1219 1.5306 1.1065 1.1075 1.0969 1.0949 1.0953 1.5242 1.1153 1.1075 1.5039 1.1126 1.1105 1.3449 1.5267 1.1093 1.1074 1.0977 1.0972 1.0958 1.518 1.1088 1.1087 1.4743 1.0909 1.4927 1.1009 1.1005 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A114 A115 A116 A117 A118 A119 A120 A121 7 5 5 5 7 7 9 4 4 4 6 6 10 5 5 5 8 8 14 1 1 1 4 4 12 6 6 6 11 11 13 4 4 4 11 11 29 5 5 5 12 12 31 8 8 8 9 9 33 7 7 7 10 10 35 8 8 8 18 18 19 6 6 6 17 17 38 4 4 4 40 40 41 7 7 7 20 20 43 14 14 14 18 18 45 13 13 17 13 13 13 21 21 47 16 16 16 49 49 50 19 19 19 23 23 52 18 18 23 2 2 21 1 1 3 24 24 24 55 55 56 1 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 24 7 9 15 9 15 15 6 10 26 10 26 26 8 14 27 14 27 27 4 12 16 12 16 16 11 13 28 13 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 18 19 37 19 37 37 17 38 39 38 39 39 40 41 42 41 42 42 20 43 44 43 44 44 18 45 46 45 46 46 17 22 22 21 47 48 47 48 48 49 50 51 50 51 51 23 52 53 52 53 53 23 54 54 21 22 22 3 25 25 55 56 57 56 57 57 122.0295 100.3288 107.6062 113.204 116.5686 108.5756 110.3232 111.072 104.1028 107.2393 119.2404 107.7286 106.8388 107.6191 111.7134 109.707 109.4411 109.4373 108.8941 102.017 109.2482 108.4756 104.4807 118.6424 113.1881 111.2131 110.8592 107.8478 110.5913 108.116 108.0796 110.6441 109.575 110.5158 110.5032 109.9361 105.551 104.3272 111.7426 111.6884 111.4624 111.2167 106.5147 113.3931 109.6947 109.5542 109.3684 108.7514 105.7948 107.4276 111.0533 110.5856 111.0582 111.5205 105.2481 112.8053 109.6648 108.5392 110.8938 106.2189 108.5564 110.5626 110.257 110.4305 109.7208 109.9869 105.7762 111.0954 112.1455 111.3694 106.9359 107.233 107.8116 113.6176 108.4135 109.7541 109.2897 110.05 105.3733 113.147 109.954 109.3403 108.1539 110.8672 105.0594 117.6051 122.2758 119.9377 112.2298 109.6132 109.8648 109.3578 109.6279 105.9514 111.0952 111.8354 111.0689 107.2051 107.6387 107.7956 111.0751 110.7878 111.2114 109.7579 108.5798 105.2468 123.7198 122.3058 113.9741 121.2636 122.7464 115.9668 123.5216 108.6116 127.8648 110.5743 112.5414 110.5948 107.9573 107.0487 107.9156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D199 24 24 24 7 7 7 7 7 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 7 7 7 15 15 15 5 5 5 7 7 7 9 9 9 4 4 4 10 10 10 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 14 14 14 27 27 27 5 5 5 8 8 8 27 27 27 1 1 1 4 4 4 16 16 16 1 1 1 4 4 4 12 12 12 6 6 6 13 13 13 28 28 28 6 6 6 11 11 11 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 8 8 19 19 37 37 8 8 8 18 18 18 37 37 37 6 6 6 38 38 38 39 39 39 7 7 7 43 43 43 44 44 44 14 14 45 45 46 46 13 13 17 17 13 13 13 47 47 47 48 48 48 19 19 52 52 53 53 18 18 54 54 1 1 1 3 3 3 1 1 1 1 1 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 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 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 24 7 7 7 24 24 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 4 12 16 3 25 6 10 26 6 10 26 6 10 26 1 12 16 1 12 16 1 12 16 11 29 30 11 29 30 11 29 30 40 41 42 40 41 42 40 41 42 8 14 27 8 14 27 8 14 27 12 31 32 12 31 32 12 31 32 11 13 28 11 13 28 11 13 28 17 38 39 17 38 39 17 38 39 10 35 36 10 35 36 10 35 36 20 43 44 20 43 44 20 43 44 9 33 34 9 33 34 9 33 34 18 19 37 18 19 37 18 19 37 8 33 34 8 33 34 8 33 34 7 35 36 7 35 36 7 35 36 17 22 17 22 17 22 21 47 48 21 47 48 21 47 48 18 45 46 18 45 46 18 45 46 49 50 51 49 50 51 49 50 51 13 22 13 22 13 22 23 54 23 54 23 52 53 23 52 53 23 52 53 2 22 2 22 2 22 2 21 2 21 55 56 57 55 56 57 -173.0084 -62.8191 60.988 2.3059 -178.1698 173.6356 44.1005 -68.897 -64.033 166.4318 53.4343 58.1409 -71.3943 175.6082 77.1825 -36.5884 -163.7761 -38.5962 -152.3671 80.4452 -163.8866 82.3425 -44.8452 57.3074 -64.7809 179.3145 168.9621 46.8738 -69.0307 -66.6339 171.2778 55.3733 -58.5572 61.0531 -178.0246 -169.0362 -49.4259 71.4964 62.0875 -178.3022 -57.3799 62.6943 -177.1496 -56.2941 -176.3114 -56.1552 64.7002 -54.4747 65.6815 -173.4631 -34.5408 -155.0992 85.6942 -158.9773 80.4643 -38.7424 78.7439 -41.8145 -161.0211 -55.7256 -179.2041 62.6585 -177.309 59.2125 -58.9249 63.4352 -60.0433 -178.1807 179.9704 58.4633 -58.071 -60.9477 177.5452 61.0109 58.6429 -62.8642 -179.3985 -92.0777 146.2961 29.8338 16.4609 -105.1653 138.3724 146.9424 25.3162 -91.1461 55.2968 -66.4098 178.9802 -60.3368 177.9566 63.3466 176.7126 55.006 -59.6041 52.8184 -69.7728 174.5096 176.4497 53.8585 -61.8591 -65.4042 172.0047 56.287 -48.5139 -172.6459 68.9109 -172.349 63.519 -54.9242 69.4826 -54.6494 -173.0926 -53.8324 68.9392 -175.9713 67.7101 -169.5183 -54.4288 -176.179 -53.4075 61.6821 10.9811 132.6043 -110.3459 131.7268 -106.6501 10.3998 -109.5699 12.0533 129.1031 41.221 -143.6814 164.6744 -20.2281 -77.5637 97.5338 173.1421 51.4218 -64.6154 47.9026 -73.8177 170.1451 -68.4253 169.8543 53.8172 52.2872 -68.7571 176.3847 174.1105 53.0662 -61.792 -69.9319 169.0239 54.1657 -55.1295 64.614 -174.909 66.0882 -174.1683 -53.6913 -178.6517 -58.9082 61.5688 -43.1038 141.6791 78.953 -96.264 -166.3626 18.4203 -0.0703 -179.8432 174.9161 -4.8568 -55.8936 -178.1562 65.1603 65.9725 -56.29 -172.9736 -178.2706 59.4669 -57.2167 -146.6332 35.0761 -23.7749 157.9344 90.7779 -87.5127 174.231 -7.5062 -5.9791 172.2837 120.3855 -0.4351 -121.2167 -60.1169 179.0625 58.2809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 115102 LenC2= 19987 LenP2D= 62262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.33D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00279 0.00347 0.00395 0.00447 0.00463 0.00510 0.00569 0.00677 0.00857 0.00863 0.00906 0.01063 0.01177 0.01453 0.01544 0.01604 0.01991 0.02108 0.02326 0.02665 0.02879 0.03149 0.03191 0.03246 0.03413 0.03483 0.03624 0.03770 0.03897 0.03950 0.04121 0.04262 0.04344 0.04434 0.04604 0.04668 0.04730 0.04820 0.04834 0.04919 0.05015 0.05054 0.05261 0.05281 0.05307 0.05424 0.05426 0.05485 0.05514 0.05657 0.05758 0.05820 0.05966 0.06067 0.06675 0.06926 0.06949 0.07223 0.07275 0.07589 0.07648 0.07904 0.07994 0.08093 0.08208 0.08374 0.08498 0.08769 0.09059 0.09327 0.09500 0.09897 0.10495 0.11259 0.11526 0.11646 0.12035 0.12669 0.12975 0.13922 0.14355 0.15548 0.15658 0.15886 0.15976 0.15997 0.16004 0.16008 0.16014 0.16030 0.16142 0.16165 0.16920 0.17349 0.17996 0.19022 0.19185 0.20244 0.21073 0.22001 0.22597 0.22905 0.24268 0.24878 0.24969 0.25534 0.26019 0.26481 0.26728 0.26964 0.27371 0.27533 0.27788 0.28071 0.28287 0.28556 0.28752 0.28809 0.29104 0.29358 0.29913 0.30548 0.30822 0.30986 0.31236 0.31382 0.31547 0.31811 0.32131 0.32260 0.32325 0.32544 0.32662 0.32699 0.32743 0.32824 0.32856 0.32880 0.32882 0.32892 0.32959 0.32987 0.33107 0.33321 0.33349 0.33444 0.33475 0.33554 0.33583 0.33601 0.33619 0.33964 0.34024 0.34113 0.34151 0.34263 0.34355 0.34601 0.34807 0.41505 0.51514 0.53952 0.82682 0.98550 RFO step: Lambda=-6.86328500D-07. 1 2 0.00098436 0.00000060 0.00000051 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 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 A114 A115 A116 A117 A118 A119 A120 A121 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 D199 2.88849 2.62886 2.39940 2.37116 2.96062 2.98489 2.93045 2.93791 2.91157 2.92464 2.10127 2.94721 2.91746 2.10255 2.96527 2.92057 2.93547 2.96454 2.10572 2.93725 2.08888 2.09052 2.95137 2.08611 2.09241 2.09734 2.09008 2.08873 2.08059 2.89146 2.93314 2.11004 2.92420 2.09080 2.09637 2.08397 2.08719 2.08854 2.91707 2.08721 2.09086 2.86795 2.10258 2.08894 2.59398 2.91497 2.09636 2.08766 2.08733 2.08667 2.08809 2.88843 2.08653 2.09860 2.79032 2.07486 2.86873 2.08653 2.07784 2.08628 2.12478 1.75217 1.88097 1.96296 2.05585 1.88731 1.92042 1.98393 1.81860 1.84197 2.07188 1.86337 1.86920 1.90213 1.96092 1.90627 1.91827 1.89779 1.87744 1.80072 1.90404 1.90619 1.80430 2.07315 1.96347 1.94919 1.95561 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0.00003 0.00031 0.00015 -0.00022 0.00005 -0.00011 -0.00008 -0.00051 -0.00019 -0.00062 0.00005 -0.00038 0.00012 -0.00012 0.00058 0.00034 -0.00061 -0.00062 -0.00127 -0.00054 -0.00055 -0.00120 -0.00040 -0.00040 -0.00106 0.00136 0.00096 0.00137 0.00098 0.00175 0.00136 -0.00122 -0.00081 -0.00100 -0.00059 0.00077 0.00073 0.00063 -0.00052 -0.00056 -0.00067 2.88858 2.62919 2.39942 2.37149 2.96048 2.98534 2.93048 2.93774 2.91154 2.92441 2.10123 2.94702 2.91732 2.10270 2.96524 2.92078 2.93535 2.96448 2.10577 2.93720 2.08885 2.09046 2.95142 2.08611 2.09240 2.09736 2.09009 2.08871 2.08063 2.89147 2.93305 2.11007 2.92414 2.09078 2.09644 2.08411 2.08723 2.08858 2.91691 2.08729 2.09077 2.86794 2.10260 2.08890 2.59383 2.91488 2.09640 2.08762 2.08736 2.08668 2.08816 2.88845 2.08657 2.09857 2.79040 2.07495 2.86872 2.08652 2.07786 2.08627 2.12442 1.75201 1.88100 1.96254 2.05617 1.88757 1.92034 1.98405 1.81856 1.84204 2.07159 1.86359 1.86914 1.90210 1.96089 1.90611 1.91837 1.89774 1.87760 1.80123 1.90399 1.90599 1.80419 2.07363 1.96289 1.94904 1.95564 1.85906 1.94598 1.88028 1.86816 1.94640 1.89891 1.94196 1.90876 1.89717 1.86884 1.81708 1.95887 1.93220 1.95070 1.93832 1.86816 1.98779 1.90054 1.91376 1.92254 1.88223 1.85212 1.87416 1.90352 1.91966 1.94836 1.96636 1.85155 1.94548 1.94320 1.86054 1.94667 1.86804 1.89554 1.93367 1.92718 1.90960 1.90682 1.91681 1.86864 1.94537 1.96381 1.92863 1.87109 1.86939 1.88148 2.03620 1.87215 1.87386 1.90557 1.91131 1.85635 1.97379 1.88010 1.93943 1.88373 1.92172 1.86016 2.04162 2.13552 2.10529 1.97328 1.89170 1.91960 1.90275 1.90680 1.86656 1.94453 1.96023 1.91819 1.87946 1.87957 1.87878 1.94717 1.95225 1.91813 1.89933 1.87717 1.86651 2.15826 2.10320 2.02001 2.13210 2.12825 2.02152 2.18292 1.92783 2.17244 1.90620 1.94946 1.90760 1.91391 1.86922 1.91567 -3.01767 -1.10783 1.04384 0.01214 -3.13174 3.07221 0.79160 -1.17446 -1.04964 2.95293 0.98687 1.06980 -1.21081 3.10632 1.29836 -0.68513 -2.87343 -0.73640 -2.71989 1.37499 -2.92638 1.37331 -0.81500 0.95777 -1.14907 3.07928 2.92165 0.81482 -1.24002 -1.18774 2.98861 0.93377 -1.02902 1.07355 -3.10557 -2.94739 -0.84483 1.25924 1.06781 -3.11281 -1.00874 1.02966 -3.12307 -1.04124 -3.10602 -0.97556 1.10627 -0.99423 1.13622 -3.06513 -0.58176 -2.69455 1.50238 -2.80948 1.36091 -0.72534 1.36475 -0.74805 -2.83430 -0.91761 -3.11499 1.13081 -3.07358 1.01222 -1.02516 1.15852 -1.03886 -3.07624 3.13848 1.02352 -1.02888 -1.02352 -3.13847 1.09231 1.04006 -1.07490 -3.12730 -1.56221 2.60697 0.58320 0.34564 -1.76836 2.49105 2.60357 0.48956 -1.53421 0.92447 -1.21808 3.07596 -1.13291 3.00772 1.01857 3.04074 0.89819 -1.09096 0.89864 -1.25437 3.00932 3.10132 0.94831 -1.07118 -1.13695 2.99322 0.97373 -0.86480 -3.05077 1.16791 -3.06385 1.03337 -1.03114 1.16710 -1.01887 -3.08338 -0.92907 1.21194 -3.05726 1.17200 -2.97018 -0.95620 -3.07636 -0.93534 1.07864 0.14048 2.22602 -1.97585 2.25872 -1.93891 0.14240 -1.93950 0.14605 2.22736 0.76901 -2.41420 2.95304 -0.23017 -1.25911 1.84086 2.94378 0.83226 -1.20275 0.75848 -1.35305 2.89513 -1.29606 2.87560 0.84060 0.91472 -1.16538 3.08631 3.04165 0.96155 -1.06994 -1.19685 3.00624 0.97474 -0.94057 1.16967 -3.02249 1.18454 -2.98841 -0.89738 -3.07262 -0.96238 1.12865 -0.80365 2.37879 1.27435 -1.82639 -2.98487 0.19757 -0.11374 3.09342 2.98475 -0.09128 -0.95883 -3.09098 1.12174 1.14642 -0.98573 -3.05619 -3.10261 1.04843 -1.02204 -2.58386 0.61180 -0.42154 2.77413 1.59460 -1.49292 3.10914 -0.08639 -0.09515 2.99250 2.11161 -0.00852 -2.13182 -1.03224 3.13081 1.00750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000296 0.000031 0.005028 0.000984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.194701e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 24 25 25 25 7 24 23 24 5 7 9 15 6 10 26 8 14 27 12 16 11 13 28 11 29 30 12 31 32 33 34 35 36 18 19 37 17 38 39 40 41 42 20 43 44 18 45 46 22 21 47 48 49 50 51 23 52 53 23 54 25 55 56 57 1.5285 1.3911 1.2697 1.2548 1.5667 1.5795 1.5507 1.5547 1.5407 1.5477 1.1119 1.5596 1.5439 1.1126 1.5692 1.5455 1.5534 1.5688 1.1143 1.5543 1.1054 1.1063 1.5618 1.1039 1.1073 1.1099 1.106 1.1053 1.101 1.5301 1.5521 1.1166 1.5474 1.1064 1.1094 1.1028 1.1045 1.1052 1.5436 1.1045 1.1064 1.5177 1.1126 1.1054 1.3727 1.5425 1.1093 1.1047 1.1046 1.1042 1.105 1.5285 1.1041 1.1105 1.4766 1.098 1.5181 1.1041 1.0995 1.104 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A114 A115 A116 A117 A118 A119 A120 A121 7 5 5 5 7 7 9 4 4 4 6 6 10 5 5 5 8 8 14 1 1 1 4 4 12 6 6 6 11 11 13 4 4 4 11 11 29 5 5 5 12 12 31 8 8 8 9 9 33 7 7 7 10 10 35 8 8 8 18 18 19 6 6 6 17 17 38 4 4 4 40 40 41 7 7 7 20 20 43 14 14 14 18 18 45 13 13 17 13 13 13 21 21 47 16 16 16 49 49 50 19 19 19 23 23 52 18 18 23 2 2 21 1 1 3 24 24 24 55 55 56 1 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 24 7 9 15 9 15 15 6 10 26 10 26 26 8 14 27 14 27 27 4 12 16 12 16 16 11 13 28 13 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 18 19 37 19 37 37 17 38 39 38 39 39 40 41 42 41 42 42 20 43 44 43 44 44 18 45 46 45 46 46 17 22 22 21 47 48 47 48 48 49 50 51 50 51 51 23 52 53 52 53 53 23 54 54 21 22 22 3 25 25 55 56 57 56 57 57 121.7409 100.3921 107.7718 112.4693 117.7914 108.1347 110.0322 113.6706 104.1983 105.5368 118.7101 106.7633 107.0971 108.984 112.3522 109.2212 109.9087 108.7351 107.5693 103.1737 109.0932 109.2165 103.3788 118.7825 112.4987 111.6803 112.048 106.514 111.5016 107.7248 107.0345 111.513 108.8114 111.2599 109.3637 108.7152 107.0636 104.1149 112.2317 110.7174 111.7625 111.0578 107.0308 113.8946 108.9029 109.6504 110.1494 107.8419 106.1105 107.3809 109.0808 109.987 111.6204 112.6687 106.0793 111.4638 111.336 106.6054 111.5363 107.037 108.6012 110.7915 110.4182 109.4133 109.2624 109.8251 107.055 111.4612 112.5243 110.5046 107.2021 107.1089 107.7948 116.6467 107.2747 107.361 109.1903 109.5084 106.3697 113.102 107.72 111.1154 107.9314 110.1143 106.5632 116.9699 122.3601 120.6256 113.0614 108.3849 109.9857 109.0165 109.2661 106.9339 111.417 112.3032 109.9257 107.6759 107.6836 107.6468 111.5813 111.8493 109.8996 108.8178 107.5767 106.9171 123.6562 120.5139 115.7311 122.1432 121.9476 115.8328 125.0764 110.4527 124.4709 109.2381 111.7046 109.3119 109.6411 107.0887 109.7428 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 D198 24 24 24 7 7 7 7 7 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 7 7 7 15 15 15 5 5 5 7 7 7 9 9 9 4 4 4 10 10 10 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 14 14 14 27 27 27 5 5 5 8 8 8 27 27 27 1 1 1 4 4 4 16 16 16 1 1 1 4 4 4 12 12 12 6 6 6 13 13 13 28 28 28 6 6 6 11 11 11 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 8 8 19 19 37 37 8 8 8 18 18 18 37 37 37 6 6 6 38 38 38 39 39 39 7 7 7 43 43 43 44 44 44 14 14 45 45 46 46 13 13 17 17 13 13 13 47 47 47 48 48 48 19 19 52 52 53 53 18 18 54 54 1 1 1 3 3 1 1 1 1 1 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 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 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 7 7 7 24 24 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 4 12 16 3 25 6 10 26 6 10 26 6 10 26 1 12 16 1 12 16 1 12 16 11 29 30 11 29 30 11 29 30 40 41 42 40 41 42 40 41 42 8 14 27 8 14 27 8 14 27 12 31 32 12 31 32 12 31 32 11 13 28 11 13 28 11 13 28 17 38 39 17 38 39 17 38 39 10 35 36 10 35 36 10 35 36 20 43 44 20 43 44 20 43 44 9 33 34 9 33 34 9 33 34 18 19 37 18 19 37 18 19 37 8 33 34 8 33 34 8 33 34 7 35 36 7 35 36 7 35 36 17 22 17 22 17 22 21 47 48 21 47 48 21 47 48 18 45 46 18 45 46 18 45 46 49 50 51 49 50 51 49 50 51 13 22 13 22 13 22 23 54 23 54 23 52 53 23 52 53 23 52 53 2 22 2 22 2 22 2 21 2 21 55 56 57 55 56 -172.8739 -63.4535 59.8783 0.6877 -179.3684 176.0166 45.3285 -67.3214 -60.1649 169.1471 56.4972 61.2901 -69.3979 177.9522 74.3886 -39.2514 -164.6628 -42.1906 -155.8306 78.758 -167.6462 78.7138 -46.6976 54.901 -65.8146 176.4644 167.4238 46.7082 -71.0128 -68.0587 171.2257 53.5046 -58.9136 61.5542 -177.8939 -168.843 -48.3752 72.1767 61.2432 -178.289 -57.7371 58.9903 -178.9487 -59.673 -177.9547 -55.8938 63.3819 -56.9532 65.1078 -175.6165 -33.2925 -154.3425 86.1279 -160.9365 78.0136 -41.516 78.2317 -42.8183 -162.3479 -52.552 -178.4652 64.8082 -176.0788 58.008 -58.7186 66.4152 -59.498 -176.2246 179.8346 58.6446 -58.9368 -58.631 -179.821 62.5976 59.5979 -61.5921 -179.1735 -89.4613 149.4206 33.4658 19.8214 -101.2967 142.7484 149.1821 28.064 -87.8909 52.9174 -69.8471 176.1703 -64.9131 172.3224 58.3398 174.2036 51.4391 -62.5435 51.466 -71.8973 172.3987 177.6789 54.3156 -61.3884 -65.1621 171.4746 55.7706 -49.5742 -174.8174 66.8989 -175.5848 59.1719 -59.1118 66.8387 -58.4045 -176.6882 -53.2318 69.4514 -175.1687 67.1601 -170.1568 -54.7768 -176.2597 -53.5765 61.8034 8.0172 127.5239 -113.24 129.3801 -111.1132 8.1229 -111.1718 8.3349 127.571 44.0726 -138.3373 169.2043 -13.2056 -72.1369 105.4533 168.6601 47.6834 -68.8987 43.4573 -77.5194 165.8984 -74.2634 164.7599 48.1777 52.3956 -66.7935 176.834 174.2653 55.0762 -61.2962 -68.5898 172.2211 55.8487 -53.8978 66.9942 -173.1894 67.8671 -171.2409 -51.4245 -176.0355 -55.1435 64.6729 -46.0416 136.3239 73.0255 -104.609 -171.0237 11.3419 -6.5235 177.2466 170.9806 -5.2494 -54.9018 -177.0647 64.3438 65.7163 -56.4466 -175.0382 -177.7435 60.0936 -58.4979 -148.1223 34.9983 -24.231 158.8896 91.2633 -85.6161 178.2105 -4.9034 -5.3947 171.4914 120.9423 -0.5298 -122.1804 -59.1134 179.4146 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:20,25,15,16,17,21,14,19,11,10,9,12,22,24,18,23,13,8,6,5,4,7,3,2,1/CRV:13.3,14.3,15.3,16.3,23.1,24.1/rA:57OO1O1CCCCCCCCCCCCCCC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6;s4;s5;s8s9;s7s10;s8;s6;s4;s7;s14;s13s17;s13;s16;s19;s18;s2s21s22;s1s3;s24;s5;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s20;s21;s21;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4965987 0.1072751 0.1046053 -9.96150 -9.92472 -9.91467 -9.90981 -9.90587 -9.90483 -9.90408 -9.90084 -9.89935 -9.89628 -9.89525 -9.89286 -9.89280 -9.89277 -9.89187 -9.89045 -9.88924 -9.88588 -9.88554 -9.88047 -1.02466 -0.96122 -0.94505 -0.80038 -0.78246 -0.74081 -0.72660 -0.70795 -0.69882 -0.68700 -0.67391 -0.65502 -0.64653 -0.62207 -0.61533 -0.57413 -0.56290 -0.55803 -0.54540 -0.53207 -0.51748 -0.50177 -0.49011 -0.46358 -0.45664 -0.44170 -0.43890 -0.43194 -0.42836 -0.42247 -0.41436 -0.40719 -0.40114 -0.39717 -0.39390 -0.39085 -0.38051 -0.37535 -0.37159 -0.36478 -0.36058 -0.35830 -0.35293 -0.35180 -0.34670 -0.34213 -0.34126 -0.33876 -0.33046 -0.32414 -0.32100 -0.31505 -0.30904 -0.30601 -0.30474 -0.29919 -0.29434 -0.29311 -0.28953 -0.28283 -0.27553 -0.27367 -0.26916 -0.25336 -0.24712 -0.24160 -0.22782 -0.22044 -0.18358 -0.07418 -0.03524 0.02410 0.05580 0.05973 0.07291 0.07593 0.07824 0.08994 0.09083 0.09512 0.10174 0.10495 0.11018 0.11366 0.11450 0.12330 0.12346 0.12833 0.13276 0.13391 0.13662 0.13829 0.14018 0.14134 0.14566 0.15189 0.15399 0.15731 0.16231 0.16323 0.16771 0.16991 0.17462 0.17680 0.17846 0.18246 0.18633 0.19031 0.19137 0.19318 0.19931 0.20150 0.20679 0.20857 0.21393 0.22058 0.22660 0.22957 0.23336 0.23696 0.23940 0.24522 0.24801 0.25320 0.25600 0.26200 0.26716 0.27481 0.27928 0.28358 0.28811 0.29347 0.30332 0.30732 0.31123 0.31383 0.31671 0.32149 0.32984 0.33412 0.34086 0.34321 0.35112 0.35671 0.36004 0.36593 0.36999 0.37176 0.38296 0.39108 0.39513 0.39819 0.40387 0.40910 0.41362 0.42658 0.42964 0.43188 0.44341 0.45175 0.45535 0.45953 0.46206 0.47225 0.47798 0.48782 0.48883 0.49900 0.50671 0.51181 0.51781 0.52423 0.53761 0.54051 0.55109 0.55234 0.55964 0.56730 0.57513 0.58231 0.58581 0.59551 0.60296 0.60472 0.61102 0.63416 0.64133 0.64588 0.66405 0.67285 0.67943 0.69085 0.71442 0.72359 0.75138 0.75772 0.77437 0.80325 0.81495 0.82660 0.83559 0.84877 0.85094 0.86099 0.87997 0.88971 0.89819 0.91041 0.92041 0.92916 0.93747 0.93911 0.95521 0.95896 0.97582 0.98259 0.99377 1.00368 1.01338 1.02165 1.02809 1.05018 1.05589 1.06449 1.08036 1.08958 1.09666 1.10334 1.11111 1.11670 1.12900 1.13306 1.14021 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -3.1582 0.8662 -1.7732 3.7241 -210.9271 -146.3695 -144.3308 -3.7541 -12.0162 1.6393 -43.7180 20.8396 22.8783 -3.7541 -12.0162 1.6393 -220.5468 -20.8058 35.0972 27.5761 41.4790 -90.7688 -31.4457 -3.8053 5.8088 -2.3437 -14534.9651 -1750.2547 -1399.8974 -71.0318 -532.6227 106.8081 -63.8352 -137.8714 -54.5476 -2049.2380 -2072.8164 -530.6009 32.4221 -7.3901 42.9797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:20,25,15,16,17,21,14,19,11,10,9,12,22,24,18,23,13,8,6,5,4,7,3,2,1/CRV:13.3,14.3,15.3,16.3,23.1,24.1/rA:57OO1O1CCCCCCCCCCCCCCC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6;s4;s5;s8s9;s7s10;s8;s6;s4;s7;s14;s13s17;s13;s16;s19;s18;s2s21s22;s1s3;s24;s5;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s20;s21;s21;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4755335 0.1041253 0.1025156 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= 297 298 298 299 299 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 115102 LenC2= 19872 LenP2D= 61709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.37D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 297 298 298 299 300 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1081.16846102566 -1081.38368426318 -0.215223237524 -1081.59123630395 -0.207552040762 -1078.76412102604 2.827115277907 -1081.34010716620 -2.575986140159 -1081.71745530661 -0.377348140414 -1081.75841561860 -0.040960311992 -1081.77267058290 -0.014254964298 -1081.77357316100 -0.000902578094 -1081.77359630509 -0.000023144098 -1081.77360334972 -0.000007044625 -1081.77354138788 0.000061961836 -1081.77355167994 -0.000010292052 -1081.77355014411 0.000001535821 -1081.77355196883 -0.000001824714 -1081.77355201018 -0.000000041357 -1081.77355201112 -0.000000000934 -1081.77355201128 -0.000000000156 -1081.77355201140 -0.000000000128 -1081.77355201 19 1.077309840236e+03 -7.296939164356e+03 2.748622240976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 939524096 MDV= 939321427 LenX= 939321427 LenY= 939222390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24254660e+00 3.40787901e-01 -6.97621378e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015998037 0.006455981 0.005819313 0.074597854 -0.012755852 0.032609957 -0.060427329 -0.028419385 -0.018374278 -0.006347093 -0.003520080 0.004680066 -0.000315192 0.002309161 -0.001107576 -0.003017256 -0.003659377 0.009082618 0.000538653 -0.001957313 -0.007273198 0.000923637 -0.000323281 -0.007910654 -0.003901446 0.007115596 0.005302984 0.004420803 -0.006025020 0.000575970 0.001602465 0.005480594 0.003392166 -0.005686701 -0.009076413 -0.001099014 0.000174056 0.006261979 0.004267305 -0.004436925 -0.003513703 -0.005124764 0.003828996 -0.002845109 -0.002358583 -0.011522033 -0.002793931 -0.005095222 0.003674933 -0.012822160 -0.002777874 -0.013548836 -0.002537420 -0.008800132 -0.003149174 0.007295669 -0.002833795 -0.001623570 0.006620797 0.000405486 0.001296410 0.011548424 0.002821792 0.020294170 0.000264021 0.010926065 -0.059744106 0.012707789 -0.027713168 0.041620089 0.019829927 0.019439777 0.001920182 0.002590302 0.019141895 0.000734732 0.002703368 -0.007009645 0.001003168 -0.002082310 0.003497175 0.000250443 -0.000693253 -0.003617628 0.002060503 -0.001278401 -0.002608463 0.003096958 0.000757249 -0.000278967 0.000599323 -0.002216345 0.000577451 0.001704622 0.000775967 -0.003042231 0.002305639 -0.000392199 -0.001093715 -0.001608936 -0.000363611 -0.000262002 -0.001600367 0.002218226 -0.001613623 0.000817525 0.002371455 -0.001600720 -0.002833997 -0.000149084 0.003382835 0.000325046 -0.000108350 -0.001209131 -0.000121937 0.002181573 0.001654632 0.002519610 0.001396145 -0.002563263 -0.002920128 -0.004519594 -0.004014182 -0.002840536 0.005067661 -0.000566522 0.006265778 0.001554149 -0.001874729 0.002505545 -0.000662441 0.000912508 -0.003236527 0.001167109 -0.000305481 0.001835729 0.003449088 -0.000143481 -0.000217900 -0.002156815 -0.000703925 0.001440810 -0.001128945 -0.000471938 -0.000193851 0.001018760 0.004469961 0.001645289 0.003145655 -0.002086832 -0.004751691 0.002777520 -0.002154854 0.001175546 -0.003645493 -0.000331988 -0.001583007 -0.001577496 -0.002314035 -0.000033869 -0.005559778 -0.000480636 -0.003254975 0.000353244 0.000224485 -0.000080669 -0.000196420 -0.002864362 -0.002178506 -0.002437830 0.000496170 0.074597854 0.011342452 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1081.79129163683 -1081.79128498749 0.000006649338 -1081.79130208533 -0.000017097840 -1081.79130466032 -0.000002574987 -1081.79129820601 0.000006454313 -1081.79130887855 -0.000010672544 -1081.79130953886 -0.000000660308 -1081.79130955596 -0.000000017101 -1081.79130955643 -0.000000000464 -1081.79130955655 -0.000000000121 -1081.79130955663 -0.000000000085 -1081.79130956 11 1.076208315371e+03 -7.233776323308e+03 2.717684841276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 939524096 MDV= 939321427 LenX= 939321427 LenY= 939222390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800377 -18.755855 -18.737211 -10.030066 -9.973237 -9.969037 -9.932329 -9.919465 -9.916927 -9.910051 -9.908816 -9.908341 -9.905199 -9.903706 -9.901043 -9.900831 -9.899227 -9.897999 -9.897405 -9.896255 -9.895887 -9.894601 -9.891972 -9.891203 -9.886034 -0.999792 -0.928875 -0.926372 -0.796680 -0.778634 -0.737625 -0.724201 -0.703954 -0.695730 -0.682105 -0.672745 -0.655539 -0.645684 -0.621575 -0.614753 -0.575715 -0.563064 -0.556807 -0.545761 -0.530869 -0.517818 -0.503425 -0.490793 -0.463309 -0.454679 -0.437258 -0.432694 -0.429228 -0.422528 -0.420665 -0.413893 -0.406864 -0.399640 -0.395074 -0.392560 -0.390658 -0.377875 -0.374608 -0.371847 -0.364561 -0.360378 -0.359667 -0.350493 -0.350050 -0.347261 -0.340842 -0.338139 -0.337113 -0.329635 -0.324012 -0.320643 -0.316293 -0.310181 -0.307471 -0.304269 -0.298407 -0.295629 -0.293149 -0.288792 -0.283957 -0.277482 -0.275949 -0.270351 -0.257754 -0.248662 -0.245973 -0.225759 -0.219295 -0.184508 -0.083413 -0.045419 0.017123 0.039364 0.057621 0.072827 0.074305 0.077209 0.085749 0.087767 0.093258 0.099542 0.101458 0.106585 0.111770 0.113654 0.119838 0.121807 0.125718 0.129329 0.130987 0.133086 0.134515 0.135188 0.141353 0.144507 0.145595 0.150529 0.152484 0.158669 0.161362 0.163575 0.165670 0.167480 0.170035 0.171847 0.175336 0.179371 0.185434 0.186565 0.187572 0.192053 0.196599 0.201475 0.203884 0.207745 0.215596 0.221433 0.222997 0.225533 0.228613 0.232923 0.235451 0.241362 0.245506 0.250992 0.255899 0.258368 0.267892 0.272986 0.276859 0.282492 0.287312 0.291186 0.297019 0.303296 0.304250 0.308604 0.314886 0.323826 0.326101 0.333272 0.337368 0.345131 0.349221 0.351214 0.353219 0.362666 0.364425 0.371586 0.380157 0.384470 0.389373 0.393411 0.404043 0.404827 0.417071 0.418937 0.420231 0.433511 0.441628 0.449006 0.451647 0.454623 0.462380 0.471117 0.474754 0.480541 0.485620 0.493339 0.500239 0.501337 0.511816 0.521179 0.527255 0.532217 0.533149 0.540074 0.557291 0.562053 0.569924 0.576865 0.587427 0.588325 0.604676 0.606045 0.621096 0.632006 0.639701 0.651073 0.660127 0.670787 0.683381 0.715944 0.717664 0.742293 0.753856 0.767101 0.802442 0.810170 0.822965 0.833295 0.841927 0.848644 0.856969 0.871879 0.881048 0.886467 0.900643 0.910955 0.921315 0.924565 0.935833 0.941201 0.948085 0.968379 0.975247 0.982159 1.000917 1.014180 1.015570 1.027194 1.044529 1.052608 1.058378 1.068753 1.082882 1.089537 1.098216 1.104910 1.109369 1.127756 1.129004 1.132698 1.139904 1.150863 1.156099 1.168770 1.172724 1.181708 1.194375 1.197115 1.227930 1.238006 1.253267 1.256588 1.270521 1.279936 1.293545 1.311929 1.329558 1.333090 1.362899 1.378880 1.405213 1.428634 1.440105 1.484126 1.510025 1.538661 1.640765 1.651152 1.679877 1.718252 1.813067 22.374307 22.382585 22.476974 22.535248 22.585066 22.589146 22.596416 22.606344 22.608356 22.619304 22.644999 22.650842 22.668543 22.674833 22.680381 22.682855 22.709200 22.717512 22.737557 22.746538 22.758784 22.770989 41.534884 41.568807 41.572987 29.115040 29.116961 29.117325 15.958148 15.956666 15.960199 15.955371 15.956979 15.958025 15.957865 15.956107 15.954924 15.956854 15.957306 15.956870 15.952789 15.955453 15.956099 15.956954 15.956347 15.956224 15.957096 15.956400 15.955525 15.957132 2.479765 2.621327 2.781911 1.321884 1.398740 1.426175 1.359698 1.389422 1.459079 1.484740 1.471040 1.518844 1.452482 1.535465 1.412755 1.424706 1.353044 1.489923 1.437507 1.623896 1.332538 1.281321 1.312432 1.151009 1.304583 1.294544 1.269916 1.237969 1.113105 1.322592 1.221863 1.088022 1.144452 1.168232 1.220661 1.407451 1.174696 1.208711 1.161246 1.239354 1.339431 1.175253 1.444467 1.277628 1.267892 1.217025 1.430373 1.458623 1.492914 1.302349 1.226094 1.368825 1.458188 1.246772 1.313426 1.446076 1.350523 1.251088 1.413539 1.465920 1.386077 1.456285 1.487595 1.562741 2.095794 1.524853 1.479300 2.345097 2.328249 1.799417 2.245092 1.618591 2.099117 1.130732 1.104955 1.084857 1.121501 1.312836 1.125519 1.239436 1.194708 1.175698 1.165092 1.185703 1.051525 1.130501 1.216652 1.224049 1.194050 1.243350 1.200402 1.221249 1.197823 1.232730 1.218473 1.121453 1.262136 1.377848 1.150740 1.177706 1.180855 1.245534 1.422839 1.265153 1.459248 1.373176 1.336555 1.359055 1.224759 1.327212 1.494163 1.356598 1.240531 1.358423 1.359063 1.624224 1.376262 1.360275 1.463610 1.587513 1.665441 1.480945 1.579709 1.472880 1.292240 1.390910 1.579561 1.361412 1.586837 1.497155 1.478600 1.553005 1.730150 1.693808 1.668886 1.698657 1.567303 1.705745 1.780652 1.959492 1.719771 1.683419 2.183737 1.793664 2.041945 1.917438 2.149127 1.896958 2.057370 1.852913 2.044263 2.072309 2.392021 1.802149 1.828404 1.902716 2.071079 2.349593 2.359981 2.319916 2.357860 2.082377 2.182046 1.941873 1.845337 2.173674 2.157853 1.973842 2.226780 2.418627 2.563262 1.873234 2.260283 2.251146 2.072434 2.393772 2.211578 2.534768 2.138408 2.126025 2.298579 2.046230 2.064852 2.110859 2.059858 2.150861 1.963638 2.009440 2.440227 2.109931 2.093219 2.206739 2.124572 2.224527 2.382719 2.345211 2.355627 2.369001 2.370639 2.252792 2.334713 2.494148 2.577728 2.746567 2.815835 2.796279 2.623263 2.773561 2.769502 2.858217 2.962133 2.931897 2.906156 2.963950 2.968108 3.003320 2.830238 2.978961 3.006534 3.003054 2.910493 2.953733 2.760818 2.916680 2.852782 2.803930 2.851085 2.712234 2.722973 2.905322 2.704041 2.806356 2.805418 2.708332 2.918655 2.684363 2.799638 2.800599 2.740804 2.826878 2.729295 2.666345 2.780868 2.804899 2.728211 2.858334 2.826592 2.840442 2.839795 2.851709 2.790143 3.008659 3.113608 2.799353 2.927894 2.906648 3.098051 3.055192 3.360063 3.707469 3.646952 4.753693 4.780174 5.349204 57.410324 57.412557 57.419613 57.410816 57.414774 57.411189 57.407076 57.410438 57.393333 57.398943 57.401809 57.399829 57.386216 57.386138 57.402867 57.385203 57.373780 57.393121 57.389130 57.395515 57.400320 57.397335 105.844674 105.843146 105.844586 1.076208315371D+03 PT10104.400S 2017-11-15T23:05:55.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13231 0.85930 0.94010 0.91640 1.17200 1.23805 1.04013 0.32628 0.45579 0.22581 1.13244 0.85922 0.97322 0.83964 1.07070 1.35067 0.98419 0.22542 0.43790 0.32106 1.13243 0.85924 0.96992 0.84211 1.10884 1.03185 1.27819 0.27529 0.33990 0.38246 1.17434 0.81378 0.71671 0.56967 0.84415 0.87609 0.86306 -0.05850 -0.01628 -0.09674 1.17432 0.81389 0.71566 0.61526 0.87204 0.84898 0.90023 0.03091 0.03254 0.15998 1.17429 0.81393 0.71691 0.61370 0.87458 0.86587 0.88964 0.03699 0.04302 0.09724 1.17454 0.81366 0.74435 0.53028 0.92021 0.91327 0.65623 -0.04399 -0.04072 -0.10283 1.17434 0.81397 0.72056 0.57519 0.85257 0.87124 0.88887 0.00973 0.04943 0.11447 1.17425 0.81404 0.71679 0.67705 0.86572 0.89395 0.91491 0.06851 0.15793 0.23042 1.17425 0.81415 0.71907 0.64214 0.85655 0.90470 0.91412 0.10320 0.19054 0.25760 1.17425 0.81410 0.71786 0.66302 0.87302 0.88281 0.91446 0.08966 0.17582 0.23076 1.17425 0.81411 0.71791 0.65423 0.89108 0.85431 0.93236 0.13658 0.10173 0.25175 1.17428 0.81391 0.71759 0.64342 0.87858 0.86782 0.89104 0.09341 0.02007 0.16236 1.17426 0.81413 0.71966 0.66498 0.86459 0.89401 0.91423 0.06244 0.16397 0.23837 1.17418 0.81419 0.71933 0.74543 0.93082 0.92443 0.88029 0.25387 0.26078 0.16643 1.17422 0.81414 0.71759 0.68329 0.90700 0.87007 0.91236 0.19183 0.07342 0.19558 1.17422 0.81412 0.71944 0.69108 0.89061 0.89281 0.90863 0.15209 0.17457 0.23903 1.17447 0.81378 0.76362 0.36111 0.92279 0.89605 0.73488 -0.14775 -0.20994 0.11563 1.17426 0.81419 0.72062 0.63731 0.86858 0.90666 0.89503 0.06170 0.22015 0.16968 1.17420 0.81431 0.72325 0.69152 0.92756 0.87578 0.92331 0.21956 0.14276 0.22048 1.17423 0.81411 0.72292 0.65568 0.88097 0.88928 0.92477 0.09890 0.15546 0.24195 1.17433 0.81389 0.74364 0.63000 0.91971 0.91910 0.80864 0.14090 0.23627 0.22872 1.17456 0.81385 0.79399 0.32322 0.84675 0.93718 0.71587 0.05887 0.04028 0.13404 1.17456 0.81398 0.81238 0.19030 0.81190 0.75513 0.91457 0.08797 0.13353 0.03336 1.17414 0.81431 0.72631 0.71450 0.94757 0.93612 0.87570 0.22539 0.22327 0.15549 0.51112 0.23041 0.51638 0.24642 0.51314 0.24754 0.51049 0.25090 0.51831 0.27370 0.51825 0.26554 0.51865 0.24196 0.51680 0.27231 0.51704 0.26350 0.51560 0.25223 0.51088 0.23396 0.50784 0.25294 0.51661 0.25623 0.51439 0.26043 0.51717 0.25409 0.51712 0.24609 0.51602 0.25359 0.50614 0.23110 0.51431 0.26540 0.50853 0.26547 0.51216 0.25090 0.51266 0.26890 0.51615 0.26205 0.51354 0.26363 0.51780 0.27080 0.51455 0.26275 0.50835 0.24897 0.50826 0.26344 0.51491 0.22132 0.50449 0.24984 0.50704 0.24022 0.50464 0.25047 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O C C 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0.31489 0.32383 0.32610 0.33327 0.33737 0.34513 0.34922 0.35121 0.35322 0.36267 0.36443 0.37159 0.38016 0.38447 0.38937 0.39341 0.40404 0.40483 0.41707 0.41894 0.42023 0.43351 0.44163 0.44901 0.45165 0.45462 0.46238 0.47112 0.47475 0.48054 0.48562 0.49334 0.50024 0.50134 0.51182 0.52118 0.52726 0.53222 0.53315 0.54007 0.55729 0.56205 0.56992 0.57687 0.58743 0.58832 0.60468 0.60605 0.62110 0.63201 0.63970 0.65107 0.66013 0.67079 0.68338 0.71594 0.71766 0.74229 0.75386 0.76710 0.80244 0.81017 0.82297 0.83329 0.84193 0.84864 0.85697 0.87188 0.88105 0.88647 0.90064 0.91095 0.92131 0.92456 0.93583 0.94120 0.94808 0.96838 0.97525 0.98216 1.00092 1.01418 1.01557 1.02719 1.04453 1.05261 1.05838 1.06875 1.08288 1.08954 1.09822 1.10491 1.10937 1.12776 1.12900 1.13270 1.13990 1.15086 1.15610 1.16877 1.17272 1.18171 1.19437 1.19711 1.22793 1.23801 1.25327 1.25659 1.27052 1.27994 1.29354 1.31193 1.32956 1.33309 1.36290 1.37888 1.40521 1.42863 1.44010 1.48413 1.51002 1.53866 1.64076 1.65115 1.67988 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218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13240 0.85925 0.94500 0.92509 1.15757 1.22709 1.02974 0.33579 0.45754 0.24679 1.13255 0.85914 0.97657 0.86717 1.03914 1.34877 0.97273 0.25648 0.45468 0.32929 1.13252 0.85917 0.97291 0.86529 1.07378 1.02551 1.28073 0.28049 0.36105 0.40392 1.17438 0.81380 0.71613 0.58348 0.84005 0.87199 0.85380 -0.06601 -0.01801 -0.08550 1.17432 0.81390 0.71613 0.61586 0.86586 0.84617 0.90796 0.02485 0.03109 0.15935 1.17431 0.81394 0.71704 0.61688 0.87054 0.86112 0.89146 0.03926 0.03590 0.11400 1.17463 0.81364 0.74437 0.56085 0.91366 0.90672 0.63180 -0.03663 -0.03506 -0.07389 1.17436 0.81397 0.72035 0.58448 0.84326 0.86756 0.89282 0.00857 0.04461 0.12515 1.17427 0.81406 0.71729 0.68334 0.85662 0.89059 0.91624 0.07935 0.15344 0.22577 1.17428 0.81417 0.71867 0.65018 0.84909 0.90157 0.91168 0.10517 0.19035 0.23885 1.17428 0.81412 0.71794 0.66738 0.86574 0.88165 0.91289 0.08897 0.17516 0.22323 1.17428 0.81412 0.71849 0.66123 0.88802 0.84830 0.92743 0.14216 0.10612 0.24236 1.17431 0.81392 0.71767 0.64670 0.86911 0.86081 0.89567 0.08696 0.01508 0.16136 1.17428 0.81415 0.72018 0.66351 0.85556 0.89168 0.91446 0.05965 0.16010 0.23799 1.17421 0.81421 0.71834 0.75195 0.92623 0.91869 0.87097 0.26378 0.25500 0.16416 1.17424 0.81414 0.71826 0.68461 0.90354 0.86828 0.90799 0.18565 0.07897 0.17991 1.17424 0.81413 0.71975 0.69873 0.88314 0.89085 0.90825 0.14913 0.17139 0.23079 1.17453 0.81381 0.76256 0.40227 0.89335 0.89450 0.73656 -0.10600 -0.20002 0.09244 1.17427 0.81421 0.72066 0.64409 0.86032 0.90137 0.90214 0.06005 0.20573 0.18199 1.17423 0.81434 0.72254 0.69825 0.92123 0.86771 0.91876 0.21741 0.14636 0.22177 1.17425 0.81413 0.72262 0.66362 0.87459 0.88551 0.92472 0.10090 0.15746 0.22527 1.17437 0.81393 0.74450 0.63442 0.89623 0.92028 0.80792 0.14892 0.21172 0.22554 1.17465 0.81390 0.79267 0.35093 0.82345 0.92836 0.70589 0.05948 0.03191 0.13959 1.17468 0.81402 0.81333 0.22701 0.79721 0.73014 0.89869 0.07923 0.14818 0.03362 1.17418 0.81433 0.72700 0.71877 0.94776 0.93684 0.85852 0.22226 0.22175 0.14891 0.51481 0.22627 0.51730 0.25634 0.51431 0.25958 0.51176 0.25453 0.51695 0.28056 0.51672 0.26694 0.51622 0.25239 0.51551 0.27798 0.51714 0.26104 0.51416 0.25656 0.51174 0.22761 0.50991 0.25935 0.51620 0.25763 0.51339 0.26567 0.51423 0.25650 0.51338 0.25236 0.51211 0.26156 0.50996 0.22731 0.51471 0.26652 0.50823 0.27324 0.51372 0.24838 0.51240 0.27306 0.51635 0.26075 0.51037 0.26638 0.51383 0.27713 0.51065 0.26899 0.50908 0.24745 0.50704 0.26824 0.51120 0.23193 0.50313 0.25069 0.50725 0.24608 0.50332 0.25138 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.316263 -0.236525 -0.255367 0.315880 -0.155495 -0.134444 0.399907 -0.075121 -0.510990 -0.554000 -0.521359 -0.522497 -0.241586 -0.491567 -0.857550 -0.515584 -0.640395 0.535998 -0.464831 -0.702585 -0.543054 -0.577838 0.179193 0.283900 -0.770312 0.258918 0.226363 0.226106 0.233703 0.202482 0.216342 0.231390 0.206516 0.221818 0.229278 0.260647 0.230736 0.226164 0.220943 0.229266 0.234258 0.226324 0.262728 0.218771 0.218532 0.237900 0.214541 0.222905 0.223252 0.209034 0.220364 0.243464 0.224725 0.256867 0.246178 0.246669 0.245300 0.00000 -1.26662943e+00 3.71254340e-01 -9.41335885e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2195 0.9436 -2.3926 4.1207 -214.6452 -145.8167 -145.5207 -3.2955 -14.0136 1.3050 -45.9844 22.8442 23.1402 -3.2955 -14.0136 1.3050 -231.9242 -20.0464 25.9049 27.9793 47.3325 -116.1541 -41.7513 -4.2572 3.6503 -0.9337 -15046.4922 -1780.9013 -1480.1828 -44.6612 -680.8021 107.7312 -30.9284 -202.6239 -20.4638 -2096.7072 -2184.9661 -550.6003 40.3226 -13.5839 49.0481 0 -1081.7913096 8.818E-9 4.213E-5 -34.1882557,16.9840889,17.2041668,-2.4501148,-10.4187574,0.9702102 C01 [X(C22H32O3)] -1.2666294 0.3712543 -0.9413359 @ 0.000068415 0.000026151 -0.000051639 -0.000006949 -0.000052890 0.000013684 -0.000226509 -0.000121200 -0.000152410 0.000042021 0.000023480 -0.000034721 -0.000007719 0.000031022 -0.000069883 0.000041415 -0.000042813 0.000084019 0.000045027 -0.000026067 0.000044761 -0.000003921 -0.000003379 -0.000055035 0.000034612 0.000023108 -0.000008008 0.000054609 -0.000009145 0.000048521 -0.000015744 0.000019299 0.000012583 -0.000051053 0.000007790 -0.000032549 -0.000003076 0.000032895 0.000051143 -0.000034042 0.000037229 -0.000014481 0.000016203 -0.000024960 0.000048984 -0.000041312 0.000043657 0.000017531 0.000001094 -0.000087186 -0.000027766 0.000056060 -0.000020726 0.000008299 -0.000007571 -0.000046844 0.000011917 0.000020749 -0.000004418 0.000015014 -0.000005297 0.000101861 -0.000021801 -0.000072964 0.000033405 -0.000043629 0.000014355 0.000050357 0.000006123 0.000067493 0.000123043 0.000196581 0.000050221 -0.000018850 0.000115832 -0.000018274 -0.000014244 -0.000016329 -0.000014623 0.000024531 -0.000052869 -0.000003538 -0.000013664 0.000013962 0.000009828 -0.000024906 -0.000020190 0.000048255 -0.000012484 -0.000007263 -0.000003633 0.000004884 -0.000010151 -0.000000522 0.000030571 0.000001536 0.000009762 -0.000018860 -0.000009673 -0.000001911 -0.000008799 0.000007621 -0.000012371 0.000049767 0.000011307 -0.000001312 -0.000005757 0.000022559 -0.000003600 -0.000007170 -0.000017573 0.000015746 0.000009757 -0.000018585 0.000000306 0.000009550 0.000013850 0.000040909 0.000019100 -0.000007251 0.000001037 0.000002415 0.000009530 0.000005514 0.000016383 0.000005513 -0.000038442 -0.000004227 0.000011034 -0.000018693 -0.000004606 0.000036970 -0.000014300 0.000024518 -0.000012268 0.000001180 0.000023497 0.000008922 0.000002888 -0.000026843 0.000006528 0.000035077 -0.000010270 -0.000007662 0.000003488 -0.000011963 0.000002471 -0.000019693 0.000009164 0.000002681 -0.000017305 -0.000004638 -0.000017597 -0.000000827 -0.000014239 0.000019313 -0.000014349 -0.000072241 -0.000010081 -0.000002664 -0.000035049 -0.000024381 -0.000017338 -0.000013901 -0.000040949 0.000008066 -0.000004871 -0.000031941 -0.000014778 -0.000010224 -0.000032105 312.2335999999998 AuxInfo=1/0/N:20,25,15,16,17,21,14,19,11,10,9,12,22,24,18,23,13,8,6,5,4,7,3,2,1/CRV:13.3,14.3,15.3,16.3,23.1,24.1/rA:57OO1O1CCCCCCCCCCCCCCC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6;s4;s5;s8s9;s7s10;s8;s6;s4;s7;s14;s13s17;s13;s16;s19;s18;s2s21s22;s1s3;s24;s5;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s20;s21;s21;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000205462 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.2335999999998 0 1 AuxInfo=1/0/N:20,25,15,16,17,21,14,19,11,10,9,12,22,24,18,23,13,8,6,5,4,7,3,2,1/CRV:13.3,14.3,15.3,16.3,23.1,24.1/rA:57OO1O1CCCCCCCCCCCCCCC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6;s4;s5;s8s9;s7s10;s8;s6;s4;s7;s14;s13s17;s13;s16;s19;s18;s2s21s22;s1s3;s24;s5;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s20;s21;s21;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10937.inp" -scrdir="/scratch/" chk=000205462-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 000205462 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000434 0.000118 0.107100 0.022744 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.791016e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2358.0918817083 314 728 314 94 94 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 57 57 57 1.00e+00 60 F C22H32O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:20,25,15,16,17,21,14,19,11,10,9,12,22,24,18,23,13,8,6,5,4,7,3,2,1/CRV:13.3,14.3,15.3,16.3,23.1,24.1/rA:57OO1O1CCCCCCCCCCCCCCC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6;s4;s5;s8s9;s7s10;s8;s6;s4;s7;s14;s13s17;s13;s16;s19;s18;s2s21s22;s1s3;s24;s5;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s20;s21;s21;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4755335 0.1041253 0.1025156 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 115102 LenC2= 19872 LenP2D= 61709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.37D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 297 297 298 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1081.19819247439 -1081.39851082382 -0.200318349434 -1081.50716838605 -0.108657562227 -1080.51721338452 0.989955001533 -1081.70266484953 -1.185451465015 -1081.76700624437 -0.064341394834 -1081.78991944579 -0.022913201422 -1081.79081379560 -0.000894349810 -1081.79097096298 -0.000157167376 -1081.79101393865 -0.000042975674 -1081.79102040424 -0.000006465587 -1081.79141326950 -0.000392865259 -1081.79142186583 -0.000008596338 -1081.79142084843 0.000001017400 -1081.79142197111 -0.000001122680 -1081.79142199900 -0.000000027884 -1081.79142199945 -0.000000000451 -1081.79142199971 -0.000000000266 -1081.79142199975 -0.000000000037 -1081.79142199969 0.000000000062 -1081.79142200 20 1.076207811653e+03 -7.233775759675e+03 2.717684644313e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 939524096 MDV= 939320899 LenX= 939320899 LenY= 939221862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523208 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 4.13D+02 1.34D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 2.20D+02 3.05D+00. 171 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 4.58D-01 5.47D-02. 171 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 2.00D-04 7.42D-04. 84 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 1.46D-08 6.60D-06. 4 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 1.01D-12 8.38D-08. 1 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 1.92D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 773 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.474 7.908 213.452 -15.921 -1.156 200.117 484.774 36.011 355.972 -51.528 -9.248 370.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13312.700S 2017-11-16T00:01:40.000+01:00 -18.80038 -18.75585 -18.73721 -10.03006 -9.97325 -9.96903 -9.93234 -9.91947 -9.91692 -9.91006 -9.90883 -9.90834 -9.90521 -9.90371 -9.90105 -9.90083 -9.89923 -9.89801 -9.89740 -9.89626 -9.89589 -9.89461 -9.89197 -9.89121 -9.88603 -0.99979 -0.92888 -0.92637 -0.79669 -0.77864 -0.73763 -0.72420 -0.70396 -0.69573 -0.68210 -0.67275 -0.65554 -0.64568 -0.62158 -0.61475 -0.57572 -0.56307 -0.55681 -0.54576 -0.53087 -0.51782 -0.50343 -0.49080 -0.46331 -0.45468 -0.43726 -0.43269 -0.42923 -0.42253 -0.42066 -0.41390 -0.40687 -0.39964 -0.39508 -0.39256 -0.39066 -0.37787 -0.37461 -0.37185 -0.36456 -0.36038 -0.35967 -0.35050 -0.35005 -0.34726 -0.34084 -0.33814 -0.33711 -0.32963 -0.32401 -0.32064 -0.31629 -0.31018 -0.30747 -0.30427 -0.29841 -0.29563 -0.29315 -0.28879 -0.28396 -0.27748 -0.27595 -0.27035 -0.25775 -0.24866 -0.24597 -0.22576 -0.21929 -0.18451 -0.08342 -0.04542 0.01712 0.03936 0.05761 0.07282 0.07430 0.07721 0.08575 0.08778 0.09326 0.09954 0.10146 0.10658 0.11177 0.11364 0.11984 0.12181 0.12571 0.12933 0.13100 0.13309 0.13452 0.13518 0.14135 0.14450 0.14560 0.15052 0.15247 0.15867 0.16136 0.16358 0.16567 0.16748 0.17002 0.17185 0.17534 0.17937 0.18544 0.18656 0.18757 0.19205 0.19660 0.20147 0.20388 0.20774 0.21559 0.22143 0.22299 0.22554 0.22860 0.23292 0.23544 0.24135 0.24551 0.25098 0.25587 0.25836 0.26789 0.27298 0.27686 0.28249 0.28731 0.29120 0.29702 0.30329 0.30424 0.30860 0.31489 0.32382 0.32610 0.33327 0.33736 0.34513 0.34920 0.35121 0.35321 0.36265 0.36442 0.37158 0.38014 0.38446 0.38934 0.39341 0.40405 0.40482 0.41705 0.41892 0.42023 0.43351 0.44163 0.44900 0.45166 0.45462 0.46238 0.47111 0.47475 0.48054 0.48563 0.49332 0.50024 0.50132 0.51183 0.52119 0.52724 0.53220 0.53314 0.54008 0.55729 0.56207 0.56990 0.57681 0.58743 0.58832 0.60469 0.60603 0.62107 0.63199 0.63970 0.65107 0.66014 0.67078 0.68336 0.71593 0.71765 0.74228 0.75385 0.76709 0.80243 0.81015 0.82297 0.83329 0.84191 0.84862 0.85697 0.87188 0.88105 0.88648 0.90065 0.91096 0.92131 0.92456 0.93581 0.94120 0.94809 0.96838 0.97524 0.98217 1.00092 1.01419 1.01558 1.02719 1.04454 1.05260 1.05842 1.06874 1.08288 1.08954 1.09822 1.10490 1.10937 1.12775 1.12900 1.13269 1.13990 1.15087 1.15610 1.16877 1.17273 1.18171 1.19438 1.19711 1.22793 1.23800 1.25326 1.25659 1.27052 1.27993 1.29355 1.31193 1.32956 1.33310 1.36289 1.37889 1.40522 1.42863 1.44010 1.48411 1.51003 1.53863 1.64076 1.65113 1.67987 1.71823 1.81309 22.37430 22.38258 22.47697 22.53524 22.58506 22.58914 22.59641 22.60634 22.60835 22.61930 22.64499 22.65084 22.66854 22.67483 22.68038 22.68285 22.70920 22.71751 22.73755 22.74653 22.75878 22.77098 41.53489 41.56880 41.57299 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.316379 -0.236483 -0.255391 0.314952 -0.155482 -0.134760 0.400730 -0.075058 -0.510596 -0.554027 -0.521498 -0.522423 -0.241355 -0.491640 -0.857302 -0.515905 -0.640237 0.535529 -0.464770 -0.702472 -0.543115 -0.577712 0.179124 0.283843 -0.770355 0.258984 0.226490 0.226181 0.233665 0.202444 0.216357 0.231368 0.206565 0.221796 0.229255 0.260623 0.230687 0.226191 0.220986 0.229247 0.234237 0.226290 0.262792 0.218828 0.218534 0.237915 0.214568 0.222903 0.223240 0.208997 0.220341 0.243496 0.224762 0.256817 0.246195 0.246686 0.245342 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C C C C C C C C C C C C C -0.316379 -0.236483 -0.255391 0.314952 0.103502 0.091730 0.400730 0.151123 -0.074487 -0.106302 -0.093137 -0.032545 -0.010668 -0.044463 -0.167527 -0.034285 -0.183789 0.535529 -0.027299 -0.049894 -0.074857 -0.320895 0.179124 0.283843 -0.032132 0.00000 1.28327129e+00 -1.37291160e-01 -9.81021731e-01 3.06474331e+02 7.90830989e+00 2.13451955e+02 -1.59206044e+01 -1.15601733e+00 2.00116957e+02 -13.8284 -7.3652 -5.7464 -0.0008 0.0001 0.0005 9.4570 26.0536 42.1818 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.2690 25.8794 42.1680 57.5375 74.3702 80.9590 89.1304 101.3339 119.9729 146.9423 152.5764 168.2345 189.0652 197.1044 208.7462 220.1000 236.1471 244.3814 250.7007 268.1167 286.3712 312.4442 329.2177 338.8550 346.4153 361.8536 378.8482 386.9940 423.7756 426.3382 448.9343 456.4650 470.2842 471.8457 496.6970 519.9553 528.5013 555.2078 571.1765 592.4441 615.7977 632.5994 652.4710 683.2613 701.8982 742.8846 754.9474 788.8253 807.9650 815.3432 817.1527 836.8418 852.9276 864.0426 897.8610 901.2828 902.4318 919.7133 943.0051 957.1905 964.7387 968.2218 984.4685 997.5119 1006.1900 1011.2123 1013.8174 1018.3405 1036.2416 1042.9230 1043.8004 1062.4705 1070.5154 1084.3740 1092.9905 1100.2754 1105.8165 1110.5610 1117.4322 1139.1159 1150.6199 1159.3786 1164.3085 1168.4340 1183.2133 1190.4124 1202.9426 1208.0447 1214.8200 1224.4543 1229.1143 1235.7281 1251.5009 1266.6817 1269.9144 1280.1446 1284.5185 1291.8657 1295.6527 1301.8850 1311.0649 1317.2495 1320.1569 1325.2679 1329.6083 1333.2473 1342.4826 1347.4734 1352.4775 1353.8653 1354.9794 1372.2145 1381.0295 1390.8016 1396.6866 1441.3466 1453.4438 1455.0299 1458.3584 1459.5265 1464.5426 1467.0134 1469.1121 1469.5965 1471.6280 1477.9317 1484.7275 1487.8021 1492.6589 1494.5448 1585.8895 1625.9613 1627.5149 2898.2101 2927.2903 2940.2427 2942.5395 2957.8823 2966.9193 2969.8802 2974.2110 2977.4513 2986.7114 2987.9959 2990.1489 2995.4777 3001.9383 3005.4277 3018.8621 3030.1336 3036.8013 3040.7351 3049.3265 3052.0173 3053.3890 3058.7324 3064.5880 3074.5085 3080.3571 3087.6448 3089.1792 3093.7758 3094.7405 3119.9885 3135.0972 1.0749 6.2167 3.3743 4.1063 5.4497 2.5872 3.3838 3.0477 3.2001 2.8167 3.0068 2.5277 3.6260 2.1873 1.6555 1.7016 2.5506 1.6077 3.3386 2.7879 2.0974 2.9026 3.7241 2.8869 2.5354 2.6092 3.3713 2.8481 3.0173 3.2186 3.2993 3.6890 2.6243 4.4047 3.1258 2.8411 3.0444 2.3440 3.1766 3.6367 2.7417 2.9866 3.8229 2.8817 2.4288 4.2858 2.2573 1.2588 2.3267 1.9502 2.3414 1.7841 1.9555 2.4829 1.6382 2.6347 2.2172 1.9732 1.7538 1.8161 2.9662 2.2076 2.1680 1.7542 2.0534 1.9448 2.0796 2.2387 2.6635 2.4193 1.6766 1.7609 2.0573 1.9278 2.4441 2.3821 1.9293 1.6455 1.9869 1.7977 1.8313 1.8760 1.7967 1.8640 1.6000 2.2536 2.0725 1.6478 1.9783 1.4630 1.3588 1.4815 1.5083 1.6016 1.4595 1.3687 1.5220 1.3585 1.3900 1.3720 1.5498 1.4538 1.4753 1.4028 1.3284 1.4856 1.4763 1.8654 1.4916 1.5287 1.5970 1.5284 1.2236 1.2047 1.2024 1.0832 1.0895 1.0655 1.0506 1.0644 1.0752 1.0832 1.0779 1.0849 1.0763 1.0575 1.0730 1.0688 1.0603 1.0626 9.9253 9.7502 7.8014 1.0790 1.0807 1.0779 1.0697 1.0806 1.0650 1.0676 1.0633 1.0618 1.0471 1.0488 1.0433 1.0583 1.0627 1.0363 1.0670 1.0964 1.0940 1.0998 1.0975 1.0997 1.0981 1.1009 1.0951 1.0985 1.0988 1.0987 1.0975 1.0972 1.0977 1.0914 1.1012 0.0001 0.0025 0.0035 0.0080 0.0178 0.0100 0.0158 0.0184 0.0271 0.0358 0.0412 0.0422 0.0764 0.0501 0.0425 0.0486 0.0838 0.0566 0.1236 0.1181 0.1013 0.1669 0.2378 0.1953 0.1793 0.2013 0.2851 0.2513 0.3193 0.3447 0.3918 0.4529 0.3420 0.5778 0.4544 0.4526 0.5010 0.4257 0.6106 0.7520 0.6126 0.7042 0.9589 0.7926 0.7050 1.3935 0.7580 0.4615 0.8949 0.7639 0.9211 0.7361 0.8381 1.0921 0.7781 1.2609 1.0638 0.9834 0.9189 0.9804 1.6265 1.2193 1.2380 1.0284 1.2248 1.1717 1.2594 1.3679 1.6851 1.5504 1.0763 1.1712 1.3891 1.3355 1.7203 1.6990 1.3900 1.1957 1.4618 1.3744 1.4285 1.4857 1.4350 1.4994 1.3198 1.8816 1.7670 1.4168 1.7201 1.2923 1.2095 1.3329 1.3919 1.5141 1.3868 1.3215 1.4796 1.3358 1.3749 1.3701 1.5695 1.4863 1.5149 1.4516 1.3837 1.5559 1.5676 1.9955 1.6076 1.6509 1.7275 1.6957 1.3750 1.3729 1.3819 1.3258 1.3560 1.3290 1.3165 1.3359 1.3587 1.3735 1.3707 1.3805 1.3734 1.3609 1.3936 1.3939 1.3919 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4.4931 1.9192 1.5715 2.1975 7.0901 2.0126 1.6864 8.2768 5.8300 48.6650 26.2254 17.1695 14.0104 15.2556 11.8025 14.2080 5.3942 10.1719 2.8503 18.0570 13.0353 6.1871 8.3375 10.1661 22.3460 4.1067 5.3065 172.6378 281.2742 126.6359 7.9858 3.3259 0.8582 22.4499 17.8338 33.0825 8.4684 45.8746 45.8991 28.4558 4.6389 39.0663 49.7519 13.4734 3.6577 36.7229 34.1729 45.1077 39.5286 39.6576 22.8440 2.4508 37.6171 21.2681 28.1739 37.8751 76.2108 10.0218 5.7572 20.7454 10.4366 11.4646 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 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