Gaussian 09 GINC-KIMIK2034 CBGUSER 000241939 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.2228999999998 0 1 AuxInfo=1/0/N:23,24,13,15,22,10,12,8,7,9,18,17,21,14,19,11,20,4,16,5,6,3,2,1/E:(1,2)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,19.3,23.1/rA:54OO1OCCCCCCCC3CCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s5;s8;s5;s11s12;s6;s1s2s6;s11;s14;s18;s3s17s19;s19;s1;s21;s21;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s21;s22;s22;s22;s3;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8293.inp" -scrdir="/scratch/" chk=000241939.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 000241939 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 16 16 16 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 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 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 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 (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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 15 17 17 18 18 19 19 21 21 21 22 22 22 23 23 23 24 24 24 16 22 16 20 48 5 6 8 25 7 11 13 9 15 16 10 26 27 12 28 29 10 30 31 32 33 14 17 14 34 35 36 37 38 18 39 40 41 20 42 19 43 20 21 23 24 44 45 46 47 49 50 51 52 53 54 1.3829 1.4516 1.2098 1.3816 0.9861 1.562 1.5535 1.5353 1.1236 1.5504 1.533 1.5389 1.5484 1.5387 1.5348 1.5308 1.107 1.1067 1.5309 1.1115 1.1065 1.5306 1.107 1.1083 1.1062 1.1127 1.4053 1.4052 1.5057 1.1097 1.1112 1.0956 1.0975 1.0977 1.4085 1.0955 1.0959 1.1001 1.3957 1.0869 1.3937 1.0909 1.4117 1.5137 1.5342 1.5343 1.1244 1.0952 1.0941 1.094 1.0946 1.0949 1.0962 1.0961 1.0949 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 20 5 5 5 6 6 8 4 4 4 7 7 11 4 4 4 9 9 15 5 5 5 10 10 26 4 4 4 12 12 28 6 6 6 10 10 30 7 7 7 9 9 32 5 5 14 8 8 8 14 14 34 5 5 5 36 36 37 11 11 12 6 6 6 39 39 40 1 1 2 11 11 20 14 14 19 18 18 20 3 3 17 19 19 19 23 23 24 1 1 1 45 45 46 21 21 21 49 49 50 21 21 21 52 52 53 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 48 6 8 25 8 25 25 7 11 13 11 13 13 9 15 16 15 16 16 10 26 27 26 27 27 12 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 14 17 17 14 34 35 34 35 35 36 37 38 37 38 38 12 18 18 39 40 41 40 41 41 2 6 6 20 42 42 19 43 43 20 21 21 17 19 19 23 24 44 24 44 44 45 46 47 46 47 47 49 50 51 50 51 51 52 53 54 53 54 54 116.6246 111.6823 114.1548 109.4418 106.3014 113.4136 105.3222 107.6777 107.9626 108.4542 113.1539 110.5451 110.195 106.5258 109.5378 110.775 112.2753 108.7046 108.5556 106.8854 111.9568 109.902 109.4658 109.3189 110.1071 105.9109 110.0245 109.9694 110.9647 110.4992 110.2413 105.0469 112.5589 108.9625 109.7498 109.8542 109.3957 106.1146 111.9105 109.9151 110.0462 109.7352 109.2463 105.8026 121.8351 119.2274 118.8837 113.6859 109.2027 109.6306 109.7788 108.5658 105.6666 111.4163 111.3093 112.0135 107.167 106.7423 107.9354 122.7327 120.022 117.2381 111.4661 111.819 111.1935 107.4557 107.412 107.2597 120.1584 110.5237 129.2874 119.7874 120.1619 120.0495 122.0985 119.1748 118.7267 116.7071 122.5454 120.7473 121.5158 115.9879 122.4962 110.5827 110.5716 108.3287 111.3608 107.9336 107.9392 110.1219 102.8059 108.9805 112.0338 110.5193 112.0878 112.0126 111.0732 110.9254 107.5393 107.4185 107.6692 110.9334 111.0623 112.0027 107.6675 107.4418 107.5313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 16 16 16 48 48 6 6 6 8 8 8 25 25 25 5 5 5 8 8 8 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 11 11 11 13 13 13 4 4 7 7 13 13 4 4 4 7 7 7 11 11 11 4 4 4 15 15 15 16 16 16 4 4 4 9 9 9 16 16 16 4 4 9 9 15 15 5 5 5 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 5 5 17 17 5 5 14 14 8 8 34 34 35 35 11 11 12 12 11 11 42 42 14 14 43 43 18 18 21 21 18 18 18 20 20 20 19 19 19 24 24 24 44 44 44 19 19 19 23 23 23 44 44 44 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 16 16 22 22 22 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 17 17 17 17 14 14 14 14 14 14 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 2 6 45 46 47 17 19 7 11 13 7 11 13 7 11 13 9 15 16 9 15 16 9 15 16 12 28 29 12 28 29 12 28 29 10 26 27 10 26 27 10 26 27 14 17 14 17 14 17 36 37 38 36 37 38 36 37 38 10 30 31 10 30 31 10 30 31 39 40 41 39 40 41 39 40 41 1 2 1 2 1 2 9 32 33 9 32 33 9 32 33 14 34 35 14 34 35 14 34 35 7 32 33 7 32 33 7 32 33 12 18 12 18 20 42 20 42 11 18 11 18 11 18 19 43 19 43 3 19 3 19 20 21 20 21 3 17 3 17 23 24 44 23 24 44 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 1.2055 179.3759 -50.9727 -170.5114 70.4125 -0.2512 179.6568 55.8273 175.6365 -66.404 -175.8471 -56.0379 61.9215 -59.8237 59.9855 177.945 -54.1166 -174.022 66.5645 179.6044 59.699 -59.7145 62.1046 -57.8008 -177.2143 66.0891 -55.8489 -171.6358 -165.1751 72.8869 -42.9 -49.0561 -170.9941 73.219 -56.0861 -177.775 66.3002 -174.5674 63.7436 -52.1811 67.9472 -53.7418 -169.6665 25.4199 -157.2779 143.6014 -39.0965 -96.6795 80.6226 -163.6637 -44.1052 76.8417 75.3599 -165.0816 -44.1347 -44.5859 74.9726 -164.0805 52.1804 -69.9335 174.269 173.3454 51.2314 -64.5661 -70.7344 167.1517 51.3542 56.1167 176.4234 -63.7076 -64.2859 56.0208 175.8898 178.7213 -60.9719 58.8971 65.0281 -117.0159 -173.7256 4.2305 -56.6344 121.3216 57.3012 179.4982 -64.3648 179.3245 -58.4785 57.6585 -64.7188 57.4782 173.6152 -41.6058 -164.5672 80.1032 80.0171 -42.9444 -158.2739 -164.3079 72.7307 -42.5989 -54.9407 -177.2405 67.1841 66.6678 -55.632 -171.2074 -177.2293 60.471 -55.1044 -2.937 178.0719 179.7519 0.7608 -178.205 1.3919 -0.8226 178.7743 10.7062 -170.2763 133.3513 -47.6312 -111.5928 67.4247 -0.254 179.8161 -179.2994 0.7707 -179.7123 0.3857 0.6904 -179.2116 -0.1904 179.9471 179.7398 -0.1227 -179.7822 0.1249 0.0829 179.99 61.8126 -62.0026 179.9048 -118.0444 118.1403 0.0478 -64.3813 175.3448 55.6368 58.9785 -61.2954 178.9966 177.2853 57.0114 -62.6966 -55.7575 -175.4616 64.2889 -179.1237 61.1722 -59.0773 62.5729 -57.1312 -177.3807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 18277 LenP2D= 56986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.71D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00255 0.00275 0.00296 0.00314 0.00316 0.00407 0.00538 0.00564 0.00630 0.00919 0.01059 0.01308 0.01444 0.01543 0.01910 0.01935 0.01990 0.02007 0.02019 0.02035 0.02081 0.02087 0.02091 0.02969 0.03077 0.03818 0.03847 0.03954 0.04188 0.04291 0.04659 0.04750 0.04776 0.04823 0.04979 0.05232 0.05254 0.05335 0.05407 0.05459 0.05462 0.05513 0.05539 0.05548 0.05577 0.05680 0.05724 0.05900 0.06188 0.06526 0.06624 0.07275 0.07645 0.08025 0.08253 0.08349 0.08422 0.08460 0.09429 0.09475 0.10158 0.10535 0.11541 0.11872 0.13209 0.14001 0.14883 0.15354 0.15886 0.15965 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16014 0.16023 0.16041 0.16078 0.16123 0.16366 0.16769 0.17029 0.18215 0.18933 0.19923 0.21273 0.23009 0.23998 0.24161 0.24743 0.24949 0.25004 0.25089 0.25472 0.25873 0.26341 0.27246 0.27867 0.27951 0.28613 0.28702 0.28792 0.29014 0.29047 0.29575 0.29844 0.30487 0.30983 0.31107 0.31330 0.31830 0.32029 0.32451 0.32514 0.32635 0.32788 0.32893 0.32932 0.32967 0.33009 0.33123 0.33531 0.33974 0.34079 0.34107 0.34126 0.34148 0.34204 0.34205 0.34253 0.34271 0.34286 0.34317 0.34329 0.34349 0.34455 0.34685 0.35098 0.35243 0.38696 0.39905 0.41353 0.43533 0.44777 0.45667 0.46843 0.47747 0.48837 0.50205 0.89060 RFO step: Lambda=-8.23039376D-08. 1 2 3 0.00172330 0.00000277 0.00000000 0.00000247 0.00000003 0.00000003 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 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 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 2.64584 2.80152 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2.12611 2.08605 2.07102 2.15875 2.05905 2.06538 2.02922 2.13219 2.12176 2.12028 2.04632 2.11658 1.94491 1.94396 1.87307 1.93463 1.88212 1.88185 1.92663 1.82859 1.92335 1.94233 1.90289 1.93943 1.94224 1.92743 1.93867 1.88111 1.88278 1.88955 1.93881 1.92774 1.94152 1.88904 1.88282 1.88185 0.02721 3.11149 -1.01646 -3.10917 1.08643 0.00118 3.14073 0.97151 3.05801 -1.14627 -2.95898 -0.87248 1.20643 -0.97263 1.11387 -3.09040 -0.95764 -3.01532 1.17567 3.01940 0.96172 -1.13047 1.01539 -1.04229 -3.13448 1.16863 -0.95880 -3.01423 -2.77910 1.37665 -0.67877 -0.80972 -2.93716 1.29061 -0.94705 -3.07653 1.17614 -3.02153 1.13217 -0.89834 1.20943 -0.92006 -2.95057 0.32497 -2.86492 2.38529 -0.80460 -1.81894 1.27436 -3.04422 -0.97571 1.15392 1.13947 -3.07520 -0.94557 -0.94569 1.12282 -3.03073 0.91504 -1.19494 3.06287 2.99414 0.88415 -1.14122 -1.28368 2.88952 0.86415 0.88908 2.95991 -1.22092 -1.17284 0.89798 3.00035 3.07406 -1.13830 0.96407 0.97947 -2.22296 3.10836 -0.09407 -1.14870 1.93206 0.95557 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-0.00006 -0.00006 -0.00004 0.00012 -0.00004 -0.00003 0.00007 0.00001 -0.00002 0.00001 -0.00002 0.00005 -0.00003 -0.00003 0.00001 0.00002 0.00024 -0.00022 -0.00001 -0.00002 0.00004 -0.00003 -0.00013 -0.00007 0.00017 -0.00011 -0.00006 0.00020 0.00012 -0.00007 0.00002 -0.00006 -0.00001 0.00000 -0.00002 0.00005 -0.00015 0.00003 0.00002 0.00010 0.00033 0.00060 -0.00562 -0.00538 -0.00567 -0.00036 -0.00025 0.00017 0.00012 0.00029 -0.00009 -0.00014 0.00003 0.00022 0.00017 0.00033 0.00015 0.00007 -0.00009 0.00032 0.00024 0.00008 0.00019 0.00011 -0.00005 -0.00011 -0.00001 0.00003 -0.00027 -0.00017 -0.00013 -0.00032 -0.00021 -0.00018 -0.00022 -0.00002 -0.00015 -0.00022 -0.00003 -0.00015 -0.00021 -0.00001 -0.00014 -0.00012 0.00065 -0.00010 0.00066 -0.00026 0.00051 -0.00085 -0.00095 -0.00080 -0.00084 -0.00094 -0.00079 -0.00073 -0.00083 -0.00068 -0.00034 -0.00044 -0.00036 -0.00040 -0.00049 -0.00042 -0.00001 -0.00011 -0.00003 -0.00104 -0.00107 -0.00113 -0.00100 -0.00103 -0.00109 -0.00117 -0.00120 -0.00126 0.00035 0.00063 0.00009 0.00038 0.00038 0.00067 0.00003 -0.00002 0.00004 -0.00019 -0.00024 -0.00018 -0.00010 -0.00015 -0.00009 0.00067 0.00089 0.00084 0.00067 0.00088 0.00084 0.00049 0.00070 0.00066 0.00016 0.00025 0.00012 0.00021 0.00030 0.00016 0.00015 0.00024 0.00011 0.00070 0.00066 -0.00006 -0.00010 -0.00054 -0.00039 0.00019 0.00034 -0.00098 -0.00094 -0.00120 -0.00116 -0.00120 -0.00116 -0.00008 -0.00017 -0.00011 -0.00021 0.00000 -0.00011 -0.00016 -0.00026 0.00016 -0.00036 0.00025 -0.00027 -0.00016 -0.00006 0.00035 0.00045 -0.00211 -0.00209 -0.00193 -0.00266 -0.00264 -0.00248 -0.00014 -0.00009 -0.00006 -0.00027 -0.00022 -0.00019 -0.00029 -0.00025 -0.00021 -0.00043 -0.00048 -0.00053 -0.00056 -0.00061 -0.00066 -0.00058 -0.00063 -0.00068 2.64597 2.80154 2.37114 2.67626 1.86891 2.97760 2.98459 2.92122 2.10824 2.95739 2.93414 2.95060 2.94393 2.95184 2.90954 2.91870 2.09191 2.09705 2.91250 2.08527 2.08557 2.91349 2.09696 2.08880 2.09305 2.08868 2.69079 2.68076 2.88063 2.09291 2.10008 2.08841 2.08587 2.08398 2.67901 2.08989 2.08952 2.08165 2.66431 2.07547 2.66707 2.07566 2.68187 2.89131 2.93323 2.93333 2.08721 2.08417 2.07718 2.08509 2.09081 2.09055 2.08782 2.08788 2.09049 2.09066 2.01529 1.92370 2.00130 1.93636 1.83310 2.03609 1.78428 1.84594 1.88051 1.90354 1.97561 1.92232 1.91261 1.86937 1.89217 1.91908 2.00966 1.88550 1.90041 1.85347 1.97625 1.92214 1.89158 1.89805 1.91056 1.86181 1.90494 1.93252 1.93464 1.92909 1.90641 1.85589 1.98507 1.87062 1.90678 1.90734 1.91637 1.87402 1.95526 1.90401 1.93374 1.90507 1.90744 1.85546 2.14463 2.08114 2.05648 1.96772 1.92380 1.89997 1.91275 1.90556 1.85021 1.91327 1.94397 1.96296 1.87155 1.87523 1.89337 2.12762 2.07920 2.07632 1.91221 1.92201 1.95833 1.88493 1.89808 1.88661 2.11746 1.95798 2.20615 2.12607 2.08602 2.07109 2.15876 2.05903 2.06539 2.02921 2.13224 2.12173 2.12025 2.04633 2.11661 1.94515 1.94374 1.87307 1.93461 1.88217 1.88182 1.92650 1.82852 1.92352 1.94223 1.90283 1.93963 1.94236 1.92736 1.93869 1.88105 1.88277 1.88955 1.93878 1.92779 1.94137 1.88907 1.88284 1.88194 0.02754 3.11209 -1.02208 -3.11455 1.08076 0.00082 3.14048 0.97168 3.05813 -1.14598 -2.95907 -0.87262 1.20645 -0.97241 1.11404 -3.09007 -0.95750 -3.01526 1.17558 3.01972 0.96196 -1.13039 1.01558 -1.04218 -3.13453 1.16852 -0.95881 -3.01420 -2.77937 1.37649 -0.67890 -0.81004 -2.93737 1.29043 -0.94726 -3.07655 1.17599 -3.02175 1.13215 -0.89849 1.20922 -0.92007 -2.95071 0.32485 -2.86428 2.38519 -0.80393 -1.81919 1.27487 -3.04508 -0.97666 1.15313 1.13863 -3.07614 -0.94635 -0.94642 1.12199 -3.03140 0.91471 -1.19538 3.06251 2.99374 0.88366 -1.14164 -1.28368 2.88941 0.86412 0.88804 2.95884 -1.22204 -1.17384 0.89695 2.99926 3.07289 -1.13950 0.96281 0.97981 -2.22233 3.10845 -0.09369 -1.14831 1.93273 0.95560 3.06689 -1.17948 3.09830 -1.07360 0.96321 -1.15697 0.95432 2.99114 -0.84490 -2.98842 1.27233 1.28449 -0.85903 -2.88146 -2.96261 1.17705 -0.84538 -0.93857 -3.04924 1.21142 1.15082 -0.95986 -2.98237 -3.08112 1.09139 -0.93113 -0.04827 3.10341 3.14022 0.00872 -3.10740 0.03115 -0.01094 3.12760 0.30822 -2.84345 2.45790 -0.69377 -1.80583 1.32569 -0.00191 -3.13955 -3.13371 0.01184 -3.13746 0.00615 0.00715 -3.13242 -0.00302 -3.14026 3.13460 -0.00264 -3.13870 0.00096 -0.00143 3.13823 1.07014 -1.10019 3.12717 -2.06688 2.04598 -0.00984 -1.09387 3.10093 1.00427 1.08159 -1.00680 -3.10346 3.13778 1.04939 -1.04728 -1.00493 -3.10134 1.09269 3.10200 1.00559 -1.08356 1.04560 -1.05081 -3.13996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000010 0.008465 0.001723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.487462e-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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 15 17 17 18 18 19 19 21 21 21 22 22 22 23 23 23 24 24 24 16 22 16 20 48 5 6 8 25 7 11 13 9 15 16 10 26 27 12 28 29 10 30 31 32 33 14 17 14 34 35 36 37 38 18 39 40 41 20 42 19 43 20 21 23 24 44 45 46 47 49 50 51 52 53 54 1.4001 1.4825 1.2547 1.4162 0.989 1.5758 1.5792 1.5459 1.1156 1.565 1.5527 1.5613 1.5578 1.5621 1.5398 1.5445 1.107 1.1097 1.5412 1.1035 1.1036 1.5417 1.1097 1.1053 1.1076 1.1053 1.4239 1.4186 1.5243 1.1075 1.1113 1.1051 1.1038 1.1028 1.4176 1.1059 1.1057 1.1016 1.4099 1.0983 1.4113 1.0984 1.4192 1.53 1.5522 1.5522 1.1045 1.1029 1.0992 1.1034 1.1064 1.1063 1.1048 1.1049 1.1062 1.1063 -DE/DX = 0.0|-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 = -0.0001|-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 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 16 20 5 5 5 6 6 8 4 4 4 7 7 11 4 4 4 9 9 15 5 5 5 10 10 26 4 4 4 12 12 28 6 6 6 10 10 30 7 7 7 9 9 32 5 5 14 8 8 8 14 14 34 5 5 5 36 36 37 11 11 12 6 6 6 39 39 40 1 1 2 11 11 20 14 14 19 18 18 20 3 3 17 19 19 19 23 23 24 1 1 1 45 45 46 21 21 21 49 49 50 21 21 21 52 52 53 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 48 6 8 25 8 25 25 7 11 13 11 13 13 9 15 16 15 16 16 10 26 27 26 27 27 12 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 14 17 17 14 34 35 34 35 35 36 37 38 37 38 38 12 18 18 39 40 41 40 41 41 2 6 6 20 42 42 19 43 43 20 21 21 17 19 19 23 24 44 24 44 44 45 46 47 46 47 47 49 50 51 50 51 51 52 53 54 53 54 54 115.4721 110.2205 114.6649 110.9445 105.0247 116.6703 102.2361 105.7518 107.7431 109.0637 113.191 110.1447 109.5927 107.1017 108.4163 109.96 115.1571 108.0232 108.8876 106.1795 113.237 110.1359 108.3711 108.7529 109.4655 106.6693 109.1347 110.7253 110.8427 110.5389 109.2301 106.3378 113.7313 107.1809 109.2505 109.2794 109.8037 107.376 112.0229 109.0975 110.7991 109.1541 109.2892 106.3024 122.8795 119.2411 117.824 112.742 110.2321 108.8517 109.5981 109.1775 106.0078 109.6261 111.3821 112.4681 107.2339 107.4437 108.4756 121.899 119.1319 118.9666 109.5583 110.1238 112.202 108.0007 108.7509 108.0982 121.3248 112.1863 126.3963 121.817 119.522 118.6607 123.6872 117.975 118.3374 116.2658 122.1656 121.5679 121.4829 117.2457 121.2713 111.4353 111.3807 107.3192 110.8462 107.8378 107.8221 110.3879 104.7704 110.2 111.2876 109.0273 111.1212 111.2821 110.4334 111.0777 107.7796 107.8754 108.263 111.0855 110.4516 111.2411 108.234 107.8779 107.8219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 22 22 16 16 16 48 48 6 6 6 8 8 8 25 25 25 5 5 5 8 8 8 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 11 11 11 13 13 13 4 4 7 7 13 13 4 4 4 7 7 7 11 11 11 4 4 4 15 15 15 16 16 16 4 4 4 9 9 9 16 16 16 4 4 9 9 15 15 5 5 5 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 5 5 17 17 5 5 14 14 8 8 34 34 35 35 11 11 12 12 11 11 42 42 14 14 43 43 18 18 21 21 18 18 18 20 20 20 19 19 19 24 24 24 44 44 44 19 19 19 23 23 23 44 44 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 16 16 22 22 22 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 17 17 17 17 14 14 14 14 14 14 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 2 6 45 46 47 17 19 7 11 13 7 11 13 7 11 13 9 15 16 9 15 16 9 15 16 12 28 29 12 28 29 12 28 29 10 26 27 10 26 27 10 26 27 14 17 14 17 14 17 36 37 38 36 37 38 36 37 38 10 30 31 10 30 31 10 30 31 39 40 41 39 40 41 39 40 41 1 2 1 2 1 2 9 32 33 9 32 33 9 32 33 14 34 35 14 34 35 14 34 35 7 32 33 7 32 33 7 32 33 12 18 12 18 20 42 20 42 11 18 11 18 11 18 19 43 19 43 3 19 3 19 20 21 20 21 3 17 3 17 23 24 44 23 24 44 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 1.5592 178.2752 -58.2391 -178.1424 62.248 0.0675 179.9507 55.6633 175.211 -65.6762 -169.5373 -49.9897 69.1231 -55.7276 63.82 -177.0671 -54.869 -172.7653 67.361 172.9987 55.1024 -64.7713 58.1776 -59.7187 -179.5924 66.9577 -54.9354 -172.7024 -159.2305 78.8765 -38.8905 -46.3936 -168.2867 73.9463 -54.2619 -176.2724 67.3877 -173.1207 64.8688 -51.4711 69.2951 -52.7154 -169.0553 18.6192 -164.1479 136.6672 -46.1 -104.2174 73.0154 -174.4212 -55.9043 66.1149 65.287 -176.1961 -54.1769 -54.1841 64.3329 -173.6479 52.4281 -68.4653 175.4896 171.5517 50.6582 -65.3868 -73.5493 165.5573 49.5122 50.9407 169.5902 -69.9533 -67.1987 51.4507 171.9073 176.1309 -65.2196 55.2369 56.1193 -127.3661 178.0957 -5.3897 -65.8156 110.6991 54.7502 175.7208 -67.5817 177.5303 -61.4991 55.1983 -66.2835 54.6871 171.3846 -48.4478 -171.2748 72.8506 73.5578 -49.2692 -165.1437 -169.7731 67.3999 -48.4746 -53.7855 -174.7234 69.4026 65.9251 -55.0128 -170.8868 -176.5439 62.5182 -53.3558 -2.8057 177.7748 179.9245 0.505 -178.01 1.8066 -0.6376 179.179 17.7156 -162.864 140.8962 -39.6833 -103.3975 76.0229 -0.1049 -179.8731 -179.5417 0.6902 -179.7631 0.3584 0.4188 -179.4597 -0.1821 -179.9032 179.5852 -0.1359 -179.8251 0.0583 -0.1022 179.7812 61.4354 -62.9162 179.2844 -118.2711 117.3774 -0.4221 -62.6659 177.6755 57.5436 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 300.2228999999998 AuxInfo=1/0/N:23,24,13,15,22,10,12,8,7,9,18,17,21,14,19,11,20,4,16,5,6,3,2,1/E:(1,2)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,19.3,23.1/rA:54OO1OCCCCCCCC3CCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s5;s8;s5;s11s12;s6;s1s2s6;s11;s14;s18;s3s17s19;s19;s1;s21;s21;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s21;s22;s22;s22;s3;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5182697 0.1295595 0.1201577 -9.94610 -9.92149 -9.90751 -9.90080 -9.89577 -9.89116 -9.89016 -9.88983 -9.88805 -9.88668 -9.88519 -9.88384 -9.88332 -9.88286 -9.87929 -9.87759 -9.87056 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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 1 -0.9636 0.6212 -0.1266 1.1534 -153.5808 -134.6831 -143.1146 -8.7610 1.8545 1.0968 -9.7880 9.1097 0.6782 -8.7610 1.8545 1.0968 -22.8824 -33.3148 7.8641 7.0377 44.5054 -6.3805 -18.7937 1.3715 17.9303 -30.9869 -9680.3603 -1765.9136 -1108.6623 -168.6896 30.4935 -152.5401 -29.3471 12.7627 12.3575 -1842.6330 -1781.0210 -480.8005 78.1745 4.1244 -66.6800 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:23,24,13,15,22,10,12,8,7,9,18,17,21,14,19,11,20,4,16,5,6,3,2,1/E:(1,2)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,19.3,23.1/rA:54OO1OCCCCCCCC3CCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s5;s8;s5;s11s12;s6;s1s2s6;s11;s14;s18;s3s17s19;s19;s1;s21;s21;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s21;s22;s22;s22;s3;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5087551 0.1238142 0.1163264 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= 288 288 290 290 290 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 18168 LenP2D= 56389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.95D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 287 287 287 287 288 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1041.96493262696 -1042.07526473354 -0.110332106581 -1042.40711896845 -0.331854234916 -1041.25195634095 1.155162627508 -1042.38914172338 -1.137185382435 -1042.52348265400 -0.134340930618 -1042.52404550283 -0.000562848837 -1042.52436787769 -0.000322374855 -1042.52441750718 -0.000049629495 -1042.52442313048 -0.000005623293 -1042.52454747423 -0.000124343751 -1042.52455809830 -0.000010624067 -1042.52455735641 0.000000741888 -1042.52455821776 -0.000000861357 -1042.52455824155 -0.000000023787 -1042.52455824260 -0.000000001052 -1042.52455824283 -0.000000000230 -1042.52455824279 0.000000000040 -1042.52455824 18 1.038259780403e+03 -6.903547591274e+03 2.585392134237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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. -3.79094617e-01 2.44396678e-01 -4.98002138e-02 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 8 8 8 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 0.005545167 0.011136781 -0.012244361 -0.034645056 -0.047027028 0.034268666 0.016993040 -0.018353872 0.006698799 0.003058431 0.004492541 -0.001079298 0.004690417 -0.002145385 -0.005894240 -0.007389771 -0.009037640 -0.002019844 0.002838491 -0.004625459 0.002077720 0.000086687 0.008061392 0.001596866 -0.006085999 -0.003000816 -0.000535620 -0.003953833 -0.008092649 0.006468953 -0.006915610 -0.002865812 -0.001704783 -0.003644337 0.009907148 -0.003825864 -0.007723045 -0.001890300 0.007471886 0.002646430 0.008454307 -0.001988439 -0.000502515 0.011017456 -0.001770514 0.025732058 0.032700980 -0.033215041 0.001354686 0.004226942 -0.001009824 -0.000756464 -0.000272727 0.000092579 0.003215552 -0.004678386 0.001478331 -0.002361323 0.004877872 -0.001255129 0.007504676 -0.010842404 0.003897690 -0.001226837 0.005433169 0.000527186 0.002203329 0.000276805 0.004566638 0.002633838 -0.002348910 -0.003576883 -0.002958345 0.000911310 0.005039421 -0.001908772 -0.000712413 0.000558703 0.000595929 0.001086253 -0.002076314 0.002854611 0.000057294 -0.006997693 0.003407974 -0.000614852 0.000706423 0.002237557 0.001544316 -0.000982241 0.000558693 0.001284397 0.000503622 0.000453778 -0.000753141 -0.001048493 0.000845256 -0.001221495 -0.005335124 0.000714710 -0.000585854 -0.001053674 -0.000930185 0.000270388 -0.000141842 0.005305233 -0.002436253 0.001598477 0.001063623 0.002580133 0.002969007 -0.001939438 -0.000298901 0.001866886 0.004372975 -0.003417944 -0.005262100 -0.006011778 -0.002878525 0.000286094 -0.001766999 0.000792828 -0.000434543 -0.000636625 -0.005937143 0.001796678 0.000255153 0.004394441 -0.001367379 -0.006614869 0.009778698 -0.003415939 -0.004956227 -0.000679801 0.003229155 -0.002191845 0.004070210 0.005315102 0.000047710 -0.000662690 0.007842345 -0.000880807 -0.001238565 0.000291496 -0.003486456 0.006313745 -0.002834300 0.007575799 0.000897633 -0.000393361 -0.001797352 -0.001404322 0.005466948 -0.001402986 -0.004413909 -0.003795512 0.007535770 0.001122048 0.000319702 -0.003640098 0.006748111 -0.001677021 0.047027028 0.008152361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1042.54031688384 -1042.54033755394 -0.000020670094 -1042.54033752672 0.000000027212 -1042.54033758133 -0.000000054607 -1042.54033759273 -0.000000011402 -1042.54033759423 -0.000000001500 -1042.54033759433 -0.000000000097 -1042.54033759431 0.000000000020 -1042.54033759 8 1.037152934423e+03 -6.834583946294e+03 2.551559628334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804894 -18.783881 -18.756940 -10.022943 -9.954134 -9.950111 -9.927830 -9.914749 -9.904179 -9.903342 -9.898686 -9.897672 -9.894949 -9.894489 -9.890505 -9.890097 -9.889881 -9.888670 -9.886846 -9.883271 -9.882332 -9.877080 -9.873677 -9.873567 -1.005800 -0.959478 -0.926011 -0.787121 -0.763679 -0.729576 -0.713634 -0.701692 -0.679781 -0.657742 -0.648181 -0.643131 -0.608689 -0.608537 -0.602904 -0.568421 -0.565470 -0.544497 -0.540266 -0.510825 -0.498671 -0.487180 -0.482147 -0.464109 -0.440836 -0.427073 -0.417108 -0.413965 -0.410342 -0.404085 -0.399504 -0.386759 -0.381583 -0.377824 -0.373539 -0.369634 -0.367585 -0.363766 -0.360085 -0.354879 -0.349602 -0.342640 -0.334938 -0.333175 -0.327766 -0.325882 -0.322765 -0.317527 -0.314548 -0.306185 -0.303001 -0.299535 -0.296024 -0.290643 -0.287891 -0.278737 -0.276240 -0.269749 -0.268167 -0.260210 -0.254747 -0.247762 -0.243627 -0.221679 -0.205303 -0.180135 -0.045904 -0.029912 -0.011988 0.036205 0.039941 0.072500 0.083782 0.084827 0.091620 0.095921 0.099331 0.100014 0.113006 0.117766 0.124344 0.125733 0.128146 0.130981 0.132441 0.134325 0.143380 0.145516 0.147008 0.154187 0.155941 0.159390 0.163030 0.167076 0.169118 0.170857 0.175784 0.177964 0.179744 0.184187 0.187601 0.190931 0.197205 0.197489 0.200274 0.202418 0.207983 0.210608 0.217495 0.218542 0.221987 0.226111 0.227852 0.234009 0.236602 0.242368 0.245945 0.252617 0.253705 0.262155 0.264853 0.268522 0.272943 0.283939 0.287608 0.294181 0.297315 0.302732 0.306312 0.316702 0.318704 0.323906 0.328624 0.336819 0.341369 0.344537 0.348019 0.354080 0.357448 0.368485 0.373117 0.376537 0.381530 0.388993 0.394086 0.405171 0.407045 0.414266 0.418590 0.420585 0.428080 0.432696 0.444389 0.447874 0.452747 0.462341 0.466123 0.470371 0.477249 0.480674 0.491219 0.504531 0.512633 0.518674 0.530435 0.536504 0.539674 0.543706 0.554488 0.566689 0.573525 0.578288 0.584204 0.597608 0.606473 0.612039 0.616310 0.632856 0.633644 0.658536 0.667884 0.675264 0.697080 0.718271 0.720072 0.762067 0.763150 0.770566 0.781384 0.811392 0.827994 0.839154 0.851772 0.858638 0.871233 0.888063 0.893509 0.901622 0.909165 0.930548 0.940101 0.957956 0.960578 0.963106 0.977706 0.985219 0.996942 1.005089 1.008485 1.017127 1.029417 1.047825 1.053183 1.072825 1.081605 1.084395 1.102262 1.103096 1.105904 1.112860 1.121189 1.127350 1.139635 1.144690 1.157420 1.161382 1.167096 1.177185 1.188575 1.199246 1.217864 1.225349 1.230828 1.245042 1.250961 1.274030 1.286065 1.299462 1.333387 1.348291 1.351123 1.377543 1.388349 1.425627 1.460949 1.472592 1.480101 1.549041 1.574315 1.736548 1.747984 1.797385 22.352426 22.470740 22.514660 22.545230 22.571756 22.583974 22.612583 22.630445 22.634732 22.648287 22.667729 22.675645 22.680946 22.703423 22.709468 22.717309 22.740496 22.755111 22.768869 22.820095 22.841597 41.530196 41.538810 41.585237 29.115484 29.117048 29.116407 15.955638 15.955241 15.958352 15.958010 15.958574 15.957615 15.953687 15.953882 15.953728 15.952561 15.958605 15.956418 15.955822 15.952750 15.956961 15.957011 15.957226 15.956225 15.955216 15.957167 15.957275 2.481509 2.574710 2.821762 1.377530 1.439488 1.429638 1.375946 1.425597 1.466231 1.654983 1.606771 1.564011 1.395679 1.403188 1.347689 1.439522 1.523701 1.552201 1.399551 1.435119 1.540292 1.547044 1.517919 1.407630 1.114205 1.224573 1.236771 1.546787 1.179903 1.380611 1.245574 1.525945 1.165950 1.160324 1.158475 1.084168 1.210063 1.101432 1.170328 1.176050 1.115079 1.210543 1.260183 1.204973 1.312756 1.143710 1.437915 1.485616 1.724010 1.469033 1.344436 1.394441 1.479189 1.560644 1.240424 1.325531 1.372567 1.348875 1.315903 1.460204 2.223102 1.559752 1.504931 2.371809 1.259723 1.615346 2.252111 1.439090 1.650981 1.445302 1.898546 1.213018 1.265877 1.218638 1.424838 1.061417 1.447112 1.223512 1.334289 1.148553 1.043020 1.124597 1.248946 1.216244 1.235013 1.142369 1.515946 1.340500 1.233650 1.200691 1.242575 1.112607 1.353574 1.324668 1.224442 1.193451 1.376253 1.381867 1.135711 1.213652 1.142485 1.567983 1.282176 1.082319 1.280194 1.131684 1.381128 1.491055 1.392142 1.405188 1.561817 1.262643 1.397890 1.537637 1.441965 1.355738 1.566561 1.436089 1.419767 1.413599 1.762282 1.709599 1.712188 1.391360 1.505257 1.542323 1.628603 1.536106 1.671793 1.611607 1.489429 1.834551 1.572229 1.768726 1.534175 1.482177 1.568318 1.826013 1.944062 1.810061 2.192102 2.033404 2.150788 1.927072 1.827755 2.291350 1.799236 2.512715 1.997138 2.031346 2.140458 2.173518 1.899818 2.445826 2.030228 2.135813 2.035739 1.911038 2.602388 2.278787 2.356892 2.506792 2.037200 1.992798 1.862669 2.210902 1.906967 2.128593 2.015341 1.893267 1.923803 2.033620 2.253102 2.073169 1.985320 2.314852 2.116221 2.578003 2.084280 2.345623 2.911785 2.080543 2.106280 2.229966 2.423950 2.434313 2.348263 2.301924 2.458478 2.422562 2.359018 2.531920 2.837412 2.806531 2.913785 2.852004 2.873177 2.658948 2.897865 2.599515 2.921651 2.788301 2.716136 3.036953 2.803527 2.832272 2.834464 2.925176 2.976136 2.907980 2.949268 2.640933 2.592965 2.734544 2.960775 2.810342 2.775953 2.698747 2.773057 2.689552 2.836884 2.657878 2.583652 2.849345 2.872218 2.790144 2.736915 2.851790 2.901127 2.913698 2.844332 2.796432 2.854965 2.776054 2.757461 2.903671 3.033250 2.850520 2.974323 2.848517 2.940951 2.937245 2.873029 2.979247 3.137089 3.025219 3.089686 3.190251 3.410460 5.081757 5.103425 5.473617 57.410169 57.401204 57.391658 57.415583 57.409384 57.413183 57.405734 57.403463 57.397202 57.402725 57.400986 57.406568 57.397858 57.386530 57.381346 57.382703 57.395607 57.407630 57.398169 57.406841 57.389200 105.845630 105.846269 105.838058 1.037152934423D+03 PT11094.400S 2018-01-18T22:44:05.000+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 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13234 0.85929 0.94493 0.89786 1.22726 1.09602 1.12017 0.43611 0.25897 0.30676 1.13242 0.85921 0.96875 0.84703 1.05102 1.21870 1.15046 0.32175 0.35014 0.30945 1.13225 0.85950 0.94415 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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 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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 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13240 0.85925 0.94895 0.90976 1.21418 1.10501 1.09479 0.42852 0.29086 0.29582 1.13252 0.85914 0.97321 0.86224 1.04438 1.17103 1.16568 0.31385 0.35254 0.36194 1.13230 0.85945 0.94687 0.89915 1.15718 1.02946 1.26738 0.40659 0.25668 0.48689 1.17436 0.81393 0.71499 0.65757 0.83507 0.87286 0.89322 0.00602 0.00723 0.08200 1.17437 0.81373 0.71317 0.62911 0.85096 0.86382 0.85185 -0.01584 -0.00640 -0.07167 1.17437 0.81380 0.72046 0.56770 0.85988 0.88317 0.83189 0.00313 -0.02352 -0.02579 1.17431 0.81412 0.72137 0.65723 0.87725 0.86557 0.90949 0.10552 0.11383 0.22809 1.17424 0.81411 0.71729 0.66941 0.87125 0.87432 0.92699 0.08651 0.13549 0.23611 1.17430 0.81413 0.72117 0.65512 0.92156 0.84348 0.89185 0.19481 0.06910 0.16589 1.17426 0.81418 0.71889 0.64780 0.86103 0.89187 0.91313 0.08170 0.16152 0.19844 1.17439 0.81369 0.74739 0.47803 0.89696 0.89080 0.79077 -0.13744 -0.11780 0.11528 1.17425 0.81412 0.71972 0.66960 0.87450 0.89464 0.90819 0.13337 0.20380 0.21202 1.17423 0.81415 0.71940 0.75429 0.92585 0.92546 0.85906 0.21929 0.25150 0.16027 1.17434 0.81377 0.74595 0.45577 0.91467 0.88085 0.79877 -0.15797 -0.08031 0.16168 1.17425 0.81421 0.72337 0.73581 0.91369 0.91075 0.87921 0.22724 0.20577 0.18794 1.17470 0.81367 0.80320 0.31353 0.79120 0.77315 0.85006 0.14365 0.07221 0.10252 1.17426 0.81396 0.73770 0.56756 0.90568 0.91232 0.83539 0.11840 0.24538 0.29204 1.17434 0.81383 0.74416 0.59679 0.92293 0.90855 0.79550 0.16771 0.24032 0.25201 1.17436 0.81386 0.74953 0.43582 0.91142 0.88234 0.80205 -0.12381 -0.23415 0.14483 1.17443 0.81378 0.76395 0.40129 0.87771 0.83750 0.81740 0.09040 0.00317 0.17914 1.17429 0.81409 0.71982 0.61101 0.85641 0.90841 0.86194 0.10678 0.13558 0.04767 1.17437 0.81430 0.75054 0.67578 0.90468 0.95647 0.76772 0.16439 0.19690 0.10543 1.17428 0.81432 0.72674 0.69111 0.91411 0.87848 0.90310 0.21772 0.16944 0.21153 1.17428 0.81432 0.72683 0.69095 0.91026 0.91757 0.86787 0.21123 0.24231 0.14477 0.51361 0.31110 0.51809 0.29277 0.51327 0.27344 0.51486 0.25132 0.51693 0.27393 0.51374 0.29227 0.51269 0.26331 0.51440 0.28788 0.51355 0.24401 0.51417 0.26082 0.51219 0.27093 0.51256 0.26137 0.51216 0.26036 0.51560 0.23767 0.51026 0.27053 0.51026 0.26480 0.51104 0.24874 0.51596 0.27340 0.51739 0.24613 0.51501 0.22502 0.50963 0.24639 0.51334 0.25612 0.51004 0.25040 0.48563 0.16207 0.51213 0.28092 0.51127 0.27847 0.51105 0.26126 0.51107 0.26116 0.51131 0.27854 0.51211 0.28032 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 O O O 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 -0.279546 -0.236531 -0.441961 -0.057242 0.196908 0.194932 -0.466789 -0.505704 -0.451419 -0.462816 0.347928 -0.604217 -0.803507 0.292473 -0.772238 0.162121 -0.602709 -0.616133 0.443759 0.041239 -0.236011 -0.510576 -0.700816 -0.700380 0.175293 0.189139 0.213287 0.233817 0.209143 0.193989 0.224003 0.197713 0.242448 0.225005 0.216880 0.226070 0.227483 0.246736 0.219210 0.224935 0.240227 0.210632 0.236477 0.259971 0.243983 0.230542 0.239558 0.352300 0.206943 0.210261 0.227691 0.227772 0.210149 0.207577 0.00000 -3.32426158e-01 3.27349589e-01 -1.05297965e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8449 0.8320 -0.0268 1.1861 -156.3650 -135.8939 -141.1310 -8.5491 0.4931 0.1710 -11.9017 8.5694 3.3323 -8.5491 0.4931 0.1710 -2.1517 -34.2600 10.6605 5.3649 56.4018 -5.3616 -26.3095 0.6875 17.7538 -32.4115 -10185.7500 -1751.3677 -1181.9007 -202.7589 10.3666 -142.7567 -18.8374 0.9486 31.9055 -1924.5005 -1826.4619 -476.1081 96.3148 8.3260 -81.0030 0 -1042.5403376 5.746E-9 2.387E-5 -8.8486164,6.3711689,2.4774476,-6.3560645,0.3666425,0.1271027 C01 [X(C21H30O3)] -0.3324262 0.3273496 -0.0105298 @ 0.000017515 0.000041974 -0.000004143 0.000009556 -0.000008338 0.000009250 0.000024542 -0.000017359 0.000011151 0.000139403 -0.000003853 0.000036264 -0.000012352 0.000041178 -0.000055205 -0.000161697 0.000042943 0.000013067 0.000044430 0.000003475 -0.000013801 -0.000049559 -0.000043881 -0.000003239 0.000017455 -0.000009828 0.000004899 -0.000028446 -0.000001476 0.000020172 -0.000000402 0.000023035 0.000032966 0.000002586 0.000020724 -0.000032266 -0.000041483 0.000004574 0.000013980 -0.000021166 -0.000026716 -0.000001899 0.000044827 -0.000014908 0.000008294 0.000024548 -0.000062491 -0.000074612 0.000012131 -0.000019478 0.000007138 0.000005652 0.000002161 0.000000028 0.000015628 0.000011204 -0.000001450 -0.000036499 0.000026201 -0.000018668 -0.000005438 -0.000003284 0.000027675 -0.000002047 -0.000000213 0.000019233 0.000003978 0.000007662 -0.000002797 0.000009415 0.000004690 -0.000019648 -0.000008424 -0.000013622 -0.000010016 0.000004419 -0.000001124 0.000013735 -0.000006113 -0.000004231 0.000008261 0.000006379 0.000003949 0.000001689 0.000003126 -0.000000719 0.000005425 -0.000006478 0.000002707 0.000001973 -0.000004498 -0.000009968 0.000001254 0.000012026 0.000001117 -0.000008424 0.000011833 0.000007488 -0.000002766 -0.000001850 0.000001261 0.000013036 0.000004907 0.000007303 0.000011130 -0.000001008 -0.000009094 0.000001347 0.000010984 -0.000000196 -0.000008584 0.000005788 -0.000004010 -0.000002721 -0.000002974 0.000001646 0.000003706 -0.000003047 -0.000007271 -0.000006578 -0.000006745 -0.000003730 -0.000000876 -0.000006876 0.000001088 -0.000003563 -0.000001963 -0.000000221 -0.000004044 -0.000005080 0.000008106 0.000002672 -0.000000831 -0.000003432 -0.000007912 0.000003145 -0.000005315 -0.000010596 -0.000007303 -0.000004098 -0.000008340 -0.000002463 0.000000219 0.000008562 0.000002049 0.000003837 0.000005175 -0.000004960 0.000003186 0.000001010 -0.000001840 0.000005044 0.000000836 0.000001860 0.000003039 0.000005942 -0.000002190 0.000003485 0.000004536 -0.000004450 -0.000004440 0.000007742 300.2228999999998 AuxInfo=1/0/N:23,24,13,15,22,10,12,8,7,9,18,17,21,14,19,11,20,4,16,5,6,3,2,1/E:(1,2)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,19.3,23.1/rA:54OO1OCCCCCCCC3CCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s5;s8;s5;s11s12;s6;s1s2s6;s11;s14;s18;s3s17s19;s19;s1;s21;s21;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s21;s22;s22;s22;s3;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000241939 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:23,24,13,15,22,10,12,8,7,9,18,17,21,14,19,11,20,4,16,5,6,3,2,1/E:(1,2)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,19.3,23.1/rA:54OO1OCCCCCCCC3CCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s5;s8;s5;s11s12;s6;s1s2s6;s11;s14;s18;s3s17s19;s19;s1;s21;s21;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s21;s22;s22;s22;s3;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2200.inp" -scrdir="/scratch/" chk=000241939-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 000241939 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 16 16 16 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 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 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 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 (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| 0.000173 0.000045 0.102252 0.023550 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.757107e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2203.3310684517 300 696 300 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C21H30O3 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 0 300.2228999999998 AuxInfo=1/0/N:23,24,13,15,22,10,12,8,7,9,18,17,21,14,19,11,20,4,16,5,6,3,2,1/E:(1,2)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,19.3,23.1/rA:54OO1OCCCCCCCC3CCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s5;s8;s5;s11s12;s6;s1s2s6;s11;s14;s18;s3s17s19;s19;s1;s21;s21;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s17;s18;s21;s22;s22;s22;s3;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5087552 0.1238142 0.1163264 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= 20910 NPrTT= 104790 LenC2= 18168 LenP2D= 56389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.95D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 287 287 287 287 288 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1041.99994424264 -1042.06885657366 -0.068912331013 -1042.37524444722 -0.306387873566 -1040.77059988643 1.604644560793 -1042.35258404183 -1.581984155398 -1042.53804160439 -0.185457562558 -1042.53922497122 -0.001183366836 -1042.53992122271 -0.000696251489 -1042.54004246498 -0.000121242274 -1042.54005162536 -0.000009160380 -1042.54032441383 -0.000272788466 -1042.54033272393 -0.000008310103 -1042.54032830143 0.000004422502 -1042.54033346318 -0.000005161748 -1042.54033367881 -0.000000215628 -1042.54033368202 -0.000000003216 -1042.54033368237 -0.000000000349 -1042.54033368248 -0.000000000104 -1042.54033368233 0.000000000142 -1042.54033368 19 1.037152892574e+03 -6.834583862177e+03 2.551559567468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 939524096 MDV= 939338275 LenX= 939338275 LenY= 939247834 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523252 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= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 3.67D+02 9.63D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.21D+02 2.89D+00. 162 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 2.67D-01 4.41D-02. 162 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 8.42D-05 7.45D-04. 79 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 5.44D-09 4.80D-06. 4 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 5.73D-13 9.25D-08. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 1.45D-15 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 734 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.679 4.483 221.820 -2.451 9.433 182.533 445.844 11.195 425.755 -1.410 42.211 313.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10841.700S 2018-01-18T23:29:31.000+01:00 -18.80489 -18.78388 -18.75694 -10.02295 -9.95413 -9.95011 -9.92783 -9.91475 -9.90418 -9.90334 -9.89869 -9.89767 -9.89495 -9.89449 -9.89051 -9.89010 -9.88988 -9.88867 -9.88685 -9.88327 -9.88233 -9.87709 -9.87367 -9.87357 -1.00580 -0.95948 -0.92601 -0.78712 -0.76368 -0.72958 -0.71364 -0.70169 -0.67978 -0.65774 -0.64818 -0.64313 -0.60869 -0.60854 -0.60290 -0.56842 -0.56547 -0.54450 -0.54027 -0.51083 -0.49867 -0.48718 -0.48215 -0.46411 -0.44084 -0.42707 -0.41711 -0.41397 -0.41034 -0.40409 -0.39950 -0.38676 -0.38158 -0.37782 -0.37354 -0.36963 -0.36758 -0.36377 -0.36009 -0.35488 -0.34960 -0.34264 -0.33494 -0.33317 -0.32777 -0.32588 -0.32277 -0.31753 -0.31455 -0.30618 -0.30300 -0.29953 -0.29603 -0.29064 -0.28789 -0.27874 -0.27624 -0.26975 -0.26817 -0.26021 -0.25475 -0.24776 -0.24363 -0.22168 -0.20530 -0.18013 -0.04591 -0.02991 -0.01199 0.03621 0.03994 0.07250 0.08378 0.08483 0.09162 0.09592 0.09933 0.10001 0.11301 0.11777 0.12434 0.12573 0.12814 0.13098 0.13244 0.13432 0.14338 0.14552 0.14701 0.15418 0.15594 0.15939 0.16303 0.16707 0.16911 0.17086 0.17579 0.17796 0.17974 0.18419 0.18760 0.19093 0.19720 0.19749 0.20027 0.20242 0.20798 0.21060 0.21749 0.21854 0.22199 0.22612 0.22785 0.23401 0.23661 0.24237 0.24595 0.25262 0.25371 0.26215 0.26486 0.26852 0.27294 0.28394 0.28761 0.29418 0.29731 0.30274 0.30631 0.31670 0.31870 0.32390 0.32863 0.33682 0.34137 0.34454 0.34802 0.35408 0.35745 0.36848 0.37311 0.37654 0.38154 0.38900 0.39409 0.40517 0.40704 0.41427 0.41859 0.42058 0.42808 0.43270 0.44438 0.44787 0.45274 0.46234 0.46612 0.47036 0.47725 0.48067 0.49121 0.50453 0.51263 0.51867 0.53042 0.53650 0.53967 0.54371 0.55449 0.56669 0.57352 0.57829 0.58420 0.59761 0.60647 0.61203 0.61630 0.63285 0.63364 0.65854 0.66788 0.67526 0.69710 0.71827 0.72007 0.76207 0.76315 0.77056 0.78139 0.81139 0.82799 0.83916 0.85176 0.85863 0.87124 0.88806 0.89351 0.90162 0.90917 0.93054 0.94010 0.95796 0.96058 0.96311 0.97770 0.98522 0.99694 1.00508 1.00849 1.01712 1.02942 1.04784 1.05318 1.07283 1.08161 1.08440 1.10227 1.10309 1.10591 1.11286 1.12120 1.12735 1.13964 1.14469 1.15743 1.16138 1.16710 1.17719 1.18859 1.19925 1.21787 1.22535 1.23083 1.24504 1.25096 1.27403 1.28606 1.29946 1.33339 1.34829 1.35112 1.37755 1.38835 1.42563 1.46094 1.47260 1.48010 1.54903 1.57432 1.73656 1.74799 1.79738 22.35243 22.47074 22.51466 22.54523 22.57176 22.58397 22.61258 22.63044 22.63473 22.64828 22.66773 22.67564 22.68094 22.70342 22.70947 22.71731 22.74050 22.75511 22.76887 22.82009 22.84160 41.53020 41.53881 41.58524 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 O O O 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 -0.279524 -0.236523 -0.441975 -0.056997 0.196485 0.194831 -0.466663 -0.505754 -0.451424 -0.462770 0.347927 -0.604209 -0.803483 0.292539 -0.772227 0.162071 -0.602722 -0.616148 0.443762 0.041354 -0.235962 -0.510529 -0.700824 -0.700418 0.175246 0.189165 0.213278 0.233805 0.209156 0.193970 0.224023 0.197706 0.242446 0.225008 0.216870 0.226103 0.227485 0.246770 0.219212 0.224939 0.240229 0.210603 0.236470 0.259962 0.243977 0.230529 0.239543 0.352291 0.206945 0.210261 0.227684 0.227772 0.210154 0.207584 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C C C C C C C C C C C C C -0.279524 -0.236523 -0.089684 0.118249 0.196485 0.194831 -0.064220 -0.062793 -0.033431 -0.022617 0.347927 -0.162332 -0.103125 0.292539 -0.087848 0.162071 -0.392119 -0.379679 0.443762 0.041354 0.024000 0.203519 -0.055934 -0.054908 0.00000 3.32729608e-01 -3.27199478e-01 -2.78755783e-03 2.94678770e+02 4.48346277e+00 2.21819945e+02 -2.45093194e+00 9.43330590e+00 1.82533084e+02 -6.6331 -1.8377 -0.0001 0.0001 0.0003 7.8204 22.9135 34.9793 43.4376 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5733 34.7548 43.4259 64.2011 86.3245 89.6247 110.7364 118.4092 134.5679 150.5421 168.5678 183.9807 198.8503 212.9657 217.4428 222.8039 235.4243 246.9326 252.3756 273.7804 282.9229 288.3423 292.6135 299.5387 308.6938 320.6036 328.8570 343.8782 353.8614 383.2011 394.5280 429.3251 437.7288 461.9350 467.2663 477.1169 502.8769 510.3080 544.2169 566.7507 592.5024 617.1610 673.7653 681.8818 704.0661 728.2397 741.4871 751.6604 769.7489 801.5332 827.7306 836.6480 843.4212 857.7677 883.4012 902.1178 908.7713 912.8823 920.8278 939.8424 949.2355 954.0859 967.9458 977.8584 1000.9870 1016.0383 1026.8088 1049.5867 1075.0956 1085.9299 1090.4574 1094.8474 1105.8090 1111.3107 1115.7987 1116.9232 1136.9506 1142.7755 1144.6538 1156.3982 1173.1829 1185.3072 1194.8938 1202.5199 1208.8679 1210.7121 1228.4497 1254.1676 1267.5998 1281.5027 1291.0681 1304.7904 1319.5847 1326.2280 1332.3342 1335.9819 1337.4516 1343.9092 1356.1547 1360.6413 1375.1950 1381.1065 1386.3766 1392.5821 1393.9857 1408.9206 1419.4128 1449.8690 1451.2097 1456.5428 1460.1714 1463.6854 1464.4311 1466.7836 1468.7675 1470.0348 1478.2107 1478.5193 1484.9647 1488.9667 1491.9125 1494.8367 1505.5797 1591.6042 1613.2238 1620.4960 2916.3737 2946.6383 2964.3036 2969.7597 2972.0304 2972.7833 2981.3195 2988.7522 2993.6206 3001.5360 3007.7474 3024.5539 3026.2867 3027.2430 3044.1607 3056.5907 3060.6923 3070.7954 3071.6275 3074.2813 3075.1475 3077.3589 3080.2753 3092.4523 3102.7209 3102.9955 3105.2171 3107.4071 3145.4070 3582.7812 2.7743 4.1571 4.3098 4.8573 3.4316 3.3520 1.8413 1.6734 3.1964 3.4817 3.3556 2.7761 2.8431 2.4369 1.0538 1.4003 1.3732 1.1155 3.3969 2.1448 2.7107 2.7580 2.4060 2.6291 2.5657 2.4261 1.2669 2.5336 3.9395 3.8062 2.5153 3.2068 4.3822 2.9528 2.8023 4.2926 3.0159 3.8080 3.4520 2.4305 3.5838 3.0100 4.7752 4.3485 4.2065 5.3877 2.8966 4.0472 4.2618 2.5463 2.1159 1.9179 1.6929 1.7539 2.6259 1.5738 2.1370 2.3844 1.2001 2.1646 2.6921 1.4200 1.9882 1.7614 2.1842 2.1253 1.7336 2.1673 2.5714 1.8657 1.6480 2.3958 2.2320 1.3483 2.4810 2.6949 2.0771 1.5812 1.4467 2.0608 2.1500 2.0431 1.4612 1.6069 1.7915 2.2073 1.8463 1.6851 1.8155 2.0325 1.4578 1.4692 1.4531 1.2883 1.6089 1.4166 1.4805 1.6733 1.5111 1.4372 1.1956 1.2388 2.6338 1.2008 1.3580 3.2665 1.1851 1.0883 1.0509 1.0836 1.1141 1.0547 1.0748 1.0519 1.0441 1.0685 1.0737 1.0530 1.0931 1.0609 1.0622 1.0942 2.5046 6.9252 9.1447 7.0345 1.0819 1.0654 1.0605 1.0349 1.0628 1.0354 1.0376 1.0373 1.0627 1.0295 1.0865 1.0950 1.0721 1.0857 1.0967 1.1004 1.1001 1.1000 1.0982 1.1002 1.1003 1.0993 1.0990 1.0990 1.1042 1.0895 1.0980 1.0893 1.1047 1.0659 0.0008 0.0030 0.0048 0.0118 0.0151 0.0159 0.0133 0.0138 0.0341 0.0465 0.0562 0.0554 0.0662 0.0651 0.0294 0.0410 0.0448 0.0401 0.1275 0.0947 0.1278 0.1351 0.1214 0.1390 0.1440 0.1469 0.0807 0.1765 0.2906 0.3293 0.2307 0.3483 0.4947 0.3712 0.3605 0.5757 0.4494 0.5843 0.6024 0.4600 0.7413 0.6755 1.2772 1.1913 1.2286 1.6834 0.9383 1.3472 1.4878 0.9638 0.8541 0.7910 0.7095 0.7603 1.2074 0.7546 1.0398 1.1707 0.5996 1.1265 1.4292 0.7616 1.0975 0.9924 1.2894 1.2927 1.0769 1.4067 1.7511 1.2963 1.1546 1.6921 1.6081 0.9811 1.8199 1.9808 1.5819 1.2166 1.1168 1.6237 1.7435 1.6912 1.2292 1.3691 1.5425 1.9064 1.6416 1.5617 1.7187 1.9667 1.4317 1.4737 1.4908 1.3351 1.6827 1.4897 1.5603 1.7805 1.6374 1.5676 1.3322 1.3922 2.9826 1.3720 1.5547 3.8204 1.4067 1.3479 1.3039 1.3544 1.3996 1.3313 1.3580 1.3334 1.3271 1.3605 1.3824 1.3562 1.4202 1.3858 1.3929 1.4405 3.3450 10.3361 14.0219 10.8837 5.4213 5.4504 5.4906 5.3776 5.5308 5.3913 5.4338 5.4594 5.6112 5.4649 5.7911 5.9016 5.7853 5.8619 5.9877 6.0573 6.0719 6.1114 6.1047 6.1266 6.1304 6.1335 6.1439 6.1924 6.2628 6.1810 6.2380 6.1974 6.4397 8.0611 0.0084 0.2521 0.4976 0.8270 0.2665 0.5447 1.5433 0.3434 1.2172 1.1494 3.6033 0.1890 0.3974 2.8797 0.0387 1.3564 0.7672 0.3086 5.7033 1.7792 0.3654 1.1061 2.1968 0.5483 6.3550 12.5647 101.1041 1.5792 9.6983 6.8327 1.1311 1.6806 1.4571 1.3419 12.5767 0.4141 2.3252 4.8283 5.8859 3.6588 1.1117 6.6249 2.5953 0.2364 2.6468 8.3445 0.8390 11.1996 12.7603 1.0368 2.5266 5.2564 14.6768 4.4428 1.7708 16.4019 3.4302 2.3496 1.7359 1.3603 9.0010 0.0052 10.4719 18.6548 25.0888 2.7011 52.9333 10.4591 23.6947 33.6845 37.0163 38.2555 45.4645 15.8102 116.1900 7.7039 0.3852 130.3852 9.8732 23.5595 5.4620 8.2748 0.7642 18.1715 5.4803 23.3030 3.1371 2.0202 27.4756 2.8996 2.3088 16.1878 8.7479 0.4078 3.1340 5.8447 2.4766 1.3443 4.2372 4.5115 15.4402 13.0807 2.6683 15.6631 17.0953 44.9245 15.9601 9.9709 10.7043 3.0298 10.8456 2.3169 23.0569 3.3690 2.4746 6.2539 3.4139 23.8801 3.5252 10.2775 34.1858 5.0910 82.4856 9.0567 140.3218 14.8453 22.3715 34.6425 34.9020 32.2269 19.6554 44.6909 40.2729 22.8972 44.3330 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