Gaussian 09 GINC-KIMIK2100 CBGUSER 000151089 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.2222999999998 0 1 AuxInfo=1/0/N:20,19,17,13,12,16,21,18,22,11,25,15,24,5,6,14,10,23,7,9,8,4,3,1,2/CRV:9.3,11.3,12.3,13.3,16.3,18.3,22.1,23.1/rA:53OOO1O1CCCCCCCCCC3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s7;s8s10;s6;s5;s8;s9;s12s14;s13s15;s9;s8;s9;s18;s15;s2s14;s3s21s22;s4s23;s5;s6;s7;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11293.inp" -scrdir="/scratch/" chk=000151089.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151089 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 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 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 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 25 10 51 23 53 24 25 6 7 13 26 8 12 27 9 10 28 11 14 19 15 18 20 11 29 30 31 16 32 33 17 34 35 16 23 17 22 36 37 38 39 21 40 41 42 43 44 45 46 47 24 48 49 24 50 25 52 1.4268 0.9724 1.3749 0.9727 1.229 1.2253 1.5323 1.5669 1.5329 1.0953 1.5411 1.526 1.1041 1.5923 1.5641 1.1025 1.5315 1.5177 1.5463 1.5385 1.5574 1.5463 1.5434 1.0939 1.0992 1.0973 1.5349 1.0948 1.0958 1.5204 1.096 1.0977 1.514 1.3384 1.5087 1.3439 1.096 1.0943 1.097 1.0971 1.5212 1.0988 1.0954 1.0932 1.0957 1.0971 1.0963 1.0942 1.0951 1.503 1.0957 1.0945 1.4788 1.0849 1.4783 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 23 6 6 6 7 7 13 5 5 5 8 8 12 5 5 5 9 9 10 6 6 6 11 11 14 7 7 7 15 15 18 1 1 1 7 7 11 8 8 8 10 10 30 6 6 6 16 16 32 5 5 5 17 17 34 8 8 16 9 9 17 12 12 12 14 14 36 13 13 13 15 15 38 9 9 9 21 21 40 8 8 8 42 42 43 9 9 9 45 45 46 18 18 18 24 24 48 15 15 24 2 2 14 3 3 21 4 4 23 1 2 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 51 53 7 13 26 13 26 26 8 12 27 12 27 27 9 10 28 10 28 28 11 14 19 14 19 19 15 18 20 18 20 20 7 11 29 11 29 29 10 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 16 23 23 17 22 22 14 36 37 36 37 37 15 38 39 38 39 39 21 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 24 48 49 48 49 49 24 50 50 14 25 25 21 22 22 23 52 52 107.7015 107.6229 109.3666 111.1918 108.8595 110.3847 109.5899 107.4059 112.3036 118.9077 106.6293 103.7184 108.8254 106.0207 111.8977 111.3915 106.3743 115.2875 105.4712 105.6273 106.8986 99.3055 115.2335 117.9169 110.0775 107.3305 109.5329 109.6462 111.5153 109.4837 108.1332 108.4921 110.2633 106.3682 107.1065 114.0243 109.6692 109.1438 112.2944 110.6409 111.2198 109.0499 108.0851 105.2707 103.0009 112.5067 111.6656 111.061 111.0519 107.5884 110.9818 110.3054 110.2336 108.3917 109.9248 106.9016 109.6684 126.7118 123.5185 116.8408 124.4235 118.7272 104.4962 108.5631 110.2762 110.9946 112.4718 109.8616 111.8122 109.693 108.5912 109.0159 111.4234 106.1405 114.1908 109.3912 110.7135 107.9614 107.2978 107.0027 112.8851 112.6275 110.3822 106.9361 106.8966 106.749 111.5188 112.4129 111.5561 106.7324 106.9019 107.4024 110.3218 109.1252 111.8827 108.5403 108.7957 108.0924 121.4282 121.9376 116.5389 123.6259 117.7826 118.5916 121.9828 120.0185 117.873 122.533 119.684 117.779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 51 53 53 7 7 7 13 13 13 26 26 26 6 6 6 13 13 13 26 26 26 6 6 6 7 7 7 26 26 26 5 5 5 12 12 12 27 27 27 5 5 5 8 8 8 27 27 27 5 5 5 10 10 10 28 28 28 5 5 5 9 9 9 28 28 28 6 6 6 14 14 14 19 19 19 6 6 11 11 19 19 6 6 6 11 11 11 14 14 14 7 7 18 18 20 20 7 7 7 15 15 15 20 20 20 7 7 7 15 15 15 18 18 18 1 1 1 7 7 7 29 29 29 6 6 6 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 8 8 8 23 23 23 8 8 16 16 9 9 9 22 22 22 9 9 17 17 9 9 9 40 40 40 41 41 41 18 18 48 48 49 49 15 15 50 50 2 2 14 14 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 23 23 23 23 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 25 25 25 25 7 11 29 14 25 8 12 27 8 12 27 8 12 27 9 10 28 9 10 28 9 10 28 17 34 35 17 34 35 17 34 35 11 14 19 11 14 19 11 14 19 16 32 33 16 32 33 16 32 33 15 18 20 15 18 20 15 18 20 1 11 29 1 11 29 1 11 29 10 30 31 10 30 31 10 30 31 16 23 16 23 16 23 42 43 44 42 43 44 42 43 44 17 22 17 22 17 22 21 40 41 21 40 41 21 40 41 45 46 47 45 46 47 45 46 47 8 30 31 8 30 31 8 30 31 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 12 36 37 12 36 37 2 25 2 25 13 38 39 13 38 39 24 50 24 50 24 48 49 24 48 49 24 48 49 3 22 3 22 3 22 3 21 3 21 4 52 4 52 175.6944 -60.198 56.418 -179.9541 0.0647 61.387 -177.3259 -57.725 -176.454 -55.1668 64.434 -58.324 62.9632 -177.4359 178.7715 -50.5441 64.0785 56.1296 -173.186 -58.5633 -61.968 68.7164 -176.661 179.3815 59.2352 -58.5895 -59.0517 -179.198 62.9774 60.3771 -59.7692 -177.5939 -64.2423 172.6905 58.428 166.1172 43.05 -71.2126 53.5747 -69.4925 176.245 -167.3115 73.026 -48.0755 -41.786 -161.4485 77.4499 72.7759 -46.8866 -167.9882 -48.8099 -168.9708 70.8481 -177.4668 62.3724 -57.8088 66.4363 -53.7245 -173.9057 166.4684 46.9008 -75.8249 -64.6247 175.8077 53.082 51.3833 -68.1842 169.09 57.5624 -64.5384 178.835 168.1854 46.0847 -70.5419 -68.2698 169.6294 53.0028 -29.097 147.3237 -143.9421 32.4787 91.146 -92.4333 -61.7752 59.457 178.6617 59.1813 -179.5865 -60.3817 -171.3063 -50.0741 69.1306 47.5042 -133.5762 167.7642 -13.3161 -74.2088 104.7109 163.673 42.5744 -75.1049 43.4821 -77.6164 164.7042 -74.3207 164.5807 46.9014 -172.435 -52.6083 68.1074 -51.9525 67.8742 -171.4101 66.7071 -173.4662 -52.7505 -173.2268 -50.2264 63.7201 -51.4833 71.5171 -174.5364 71.5289 -165.4707 -51.5242 22.7602 -95.7422 143.851 143.4171 24.9147 -95.4921 -96.9008 144.5968 24.19 55.9395 -65.125 179.2861 177.2171 56.1526 -59.4363 -66.2693 172.6662 57.0773 4.4041 121.2388 -115.2194 -172.1544 -55.3197 68.2221 4.0681 -175.9509 -179.9754 0.0056 -51.7735 69.6828 -173.5036 129.2428 -109.301 7.5126 -4.7206 178.9507 174.1802 -2.1485 -55.3832 -174.5472 65.8823 66.5043 -52.6597 -172.2302 -178.4769 62.3591 -57.2114 -147.6543 36.4239 -28.1354 155.9428 89.261 -86.6608 176.6809 -7.314 -6.8013 169.2037 0.0222 179.293 -179.96 -0.6891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 18526 LenP2D= 58390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.83D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00206 0.00232 0.00260 0.00504 0.00543 0.00674 0.00725 0.00739 0.00922 0.01045 0.01103 0.01133 0.01196 0.01514 0.01822 0.01963 0.02015 0.02053 0.02362 0.02623 0.02774 0.02846 0.03071 0.03293 0.03401 0.03672 0.03905 0.04084 0.04192 0.04264 0.04378 0.04567 0.04629 0.04786 0.04808 0.04895 0.04968 0.05197 0.05249 0.05263 0.05382 0.05463 0.05517 0.05531 0.05628 0.05676 0.05767 0.05779 0.06003 0.06149 0.06232 0.06644 0.07079 0.07300 0.07421 0.07481 0.07815 0.07917 0.07931 0.08046 0.08228 0.08480 0.08662 0.09173 0.09240 0.09425 0.10483 0.11233 0.11526 0.12340 0.12924 0.14363 0.14703 0.15164 0.15485 0.15712 0.15905 0.16001 0.16003 0.16015 0.16043 0.16094 0.16171 0.16713 0.16987 0.18270 0.18572 0.18977 0.19805 0.19875 0.21737 0.21979 0.22474 0.23283 0.24424 0.24665 0.25010 0.25377 0.25933 0.26085 0.26629 0.26717 0.27657 0.27802 0.28047 0.28316 0.28597 0.28787 0.28881 0.29179 0.29313 0.30193 0.30528 0.30738 0.31434 0.32738 0.32892 0.33299 0.33461 0.33707 0.33788 0.33847 0.33934 0.33964 0.34001 0.34015 0.34040 0.34051 0.34116 0.34128 0.34151 0.34161 0.34189 0.34214 0.34243 0.34264 0.34309 0.34316 0.34411 0.34502 0.34577 0.34664 0.35378 0.37131 0.42197 0.48751 0.52026 0.52874 0.54434 0.59811 0.84639 0.91124 RFO step: Lambda=-3.17146570D-08. 1 2 0.00060864 0.00000016 0.00000017 0.00000015 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 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 2.79734 1.87401 2.65758 1.89579 2.40097 2.40702 2.91297 2.97613 2.91173 2.10022 2.95176 2.91774 2.10749 3.00919 2.94787 2.10317 2.92235 2.88743 2.96090 2.92100 2.95680 2.95503 2.93338 2.09889 2.09329 2.09176 2.95309 2.08499 2.09000 2.91490 2.09113 2.09624 2.90501 2.59482 2.86287 2.59501 2.09490 2.08776 2.10067 2.08798 2.91308 2.09555 2.07821 2.08587 2.08664 2.08636 2.08630 2.08962 2.08601 2.87984 2.08760 2.09718 2.79019 2.07565 2.77669 2.09506 1.88398 1.85151 1.89111 1.95123 1.90529 1.94448 1.90274 1.86825 1.96939 2.12452 1.85064 1.80861 1.84519 1.84524 1.98815 1.89334 1.85767 1.99804 1.85456 1.86224 1.86405 1.77234 1.99045 2.06205 1.92969 1.84481 1.93602 1.90566 1.93041 1.88890 1.87933 1.92304 1.90988 1.88655 1.88785 1.98840 1.89417 1.89464 1.93919 1.91845 1.92955 1.89233 1.91052 1.87221 1.77726 1.97809 1.94568 1.94626 1.93760 1.87921 1.92167 1.91695 1.92138 1.91433 1.91788 1.87099 1.90384 2.18734 2.18951 2.06620 2.13626 2.07977 1.83044 1.90379 1.96401 1.92547 1.97448 1.86565 1.94148 1.88620 1.94146 1.90870 1.92059 1.86319 1.98747 1.88532 1.90326 1.89379 1.93083 1.85817 1.96076 1.95294 1.89831 1.87976 1.88740 1.88205 1.93592 1.95413 1.92135 1.87314 1.88395 1.89310 1.95199 1.94233 1.93266 1.89793 1.88121 1.85400 2.17464 2.09507 2.01259 2.12429 1.98943 2.16946 2.13972 2.12082 2.02213 2.09789 2.12144 2.06383 -2.97079 -0.79634 1.25190 -3.12827 0.01560 1.09799 -3.01894 -0.91391 -3.03575 -0.86950 1.23553 -0.97207 1.19418 -2.98397 3.05592 -0.97992 1.01823 0.90240 -3.13343 -1.13529 -1.15558 1.09176 3.08991 3.13251 1.02269 -1.03356 -1.03179 3.14157 1.08531 1.04686 -1.06296 -3.11921 -1.08046 3.03192 1.05659 2.87155 0.70075 -1.27458 0.93471 -1.23609 3.07176 -2.99010 1.20054 -0.92300 -0.75135 -2.84389 1.31575 1.18546 -0.90709 -3.03062 -0.71765 -2.79779 1.36647 -2.91070 1.29235 -0.82657 1.32185 -0.75829 -2.87721 3.06939 0.95555 -1.15726 -0.97202 -3.08585 1.08452 1.07423 -1.03960 3.13077 0.97599 -1.11862 3.10094 2.95688 0.86227 -1.20135 -1.19870 2.98987 0.92625 -0.38085 2.83344 -2.41161 0.80268 1.70136 -1.36753 -1.08385 1.03320 3.11052 1.01684 3.13389 -1.07197 -3.01554 -0.89848 1.17884 0.72968 -2.45935 2.81987 -0.36917 -1.38481 1.70934 2.97201 0.86719 -1.14550 0.86286 -1.24195 3.02854 -1.18779 2.99058 0.97789 -3.01745 -0.92550 1.18178 -0.89946 1.19249 -2.98341 1.15711 -3.03412 -0.92684 -3.10532 -0.99526 1.04185 -0.97855 1.13151 -3.11456 1.13400 -3.03912 -1.00201 0.50421 -1.55825 2.65761 2.61902 0.55656 -1.51076 -1.56866 2.65207 0.58474 1.00600 -1.08948 -3.12939 3.11740 1.02191 -1.01800 -1.11320 3.07451 1.03459 -0.07393 1.97378 -2.22059 2.99486 -1.24062 0.84819 -0.02314 3.11593 -3.08037 0.05871 -0.88659 1.19552 -3.04630 2.30087 -1.90021 0.14116 -0.04418 -3.13830 3.04962 -0.04451 -0.96235 -3.08902 1.13618 1.13771 -0.98896 -3.04694 -3.11309 1.04342 -1.01456 -2.66208 0.51374 -0.51010 2.66573 1.49276 -1.61460 -3.13186 -0.02409 -0.03572 3.07205 -0.00812 3.14103 3.13581 0.00178 0.00003 0.00000 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0.00002 0.00003 0.00008 -0.00003 -0.00001 -0.00001 0.00002 -0.00006 0.00007 -0.00001 0.00004 -0.00007 -0.00001 -0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00003 -0.00005 0.00002 -0.00043 -0.00044 -0.00046 0.00012 0.00006 0.00029 0.00035 0.00033 0.00025 0.00031 0.00029 0.00026 0.00032 0.00030 0.00013 -0.00002 0.00007 0.00015 0.00000 0.00009 0.00012 -0.00003 0.00006 -0.00014 -0.00010 -0.00012 -0.00017 -0.00014 -0.00015 -0.00013 -0.00009 -0.00011 -0.00029 -0.00035 -0.00046 -0.00031 -0.00037 -0.00049 -0.00035 -0.00041 -0.00052 0.00030 0.00024 0.00027 0.00024 0.00017 0.00021 0.00031 0.00025 0.00028 0.00000 -0.00007 -0.00005 0.00013 0.00006 0.00009 0.00006 -0.00001 0.00002 -0.00034 -0.00024 -0.00038 -0.00051 -0.00042 -0.00056 -0.00043 -0.00034 -0.00048 0.00007 0.00004 0.00007 0.00015 0.00012 0.00015 0.00021 0.00017 0.00021 0.00037 0.00027 0.00038 0.00028 0.00040 0.00030 0.00038 0.00037 0.00041 0.00022 0.00020 0.00024 0.00026 0.00025 0.00029 -0.00016 -0.00032 -0.00007 -0.00023 0.00000 -0.00016 0.00022 0.00023 0.00022 0.00010 0.00011 0.00009 0.00006 0.00007 0.00005 -0.00026 -0.00023 -0.00033 -0.00025 -0.00022 -0.00032 -0.00022 -0.00020 -0.00030 0.00026 0.00029 0.00027 0.00020 0.00022 0.00021 0.00035 0.00038 0.00036 -0.00003 0.00002 -0.00001 0.00004 0.00009 0.00006 -0.00001 0.00004 0.00000 -0.00002 -0.00003 -0.00001 -0.00004 -0.00006 -0.00003 -0.00003 -0.00005 -0.00002 -0.00023 -0.00030 -0.00025 -0.00013 -0.00019 -0.00015 0.00023 0.00029 0.00012 0.00017 0.00021 0.00024 0.00021 0.00037 0.00040 0.00037 0.00004 0.00014 -0.00012 -0.00002 0.00020 0.00024 0.00026 0.00019 0.00023 0.00025 0.00019 0.00024 0.00026 -0.00044 -0.00037 -0.00045 -0.00038 -0.00053 -0.00046 0.00035 0.00029 0.00026 0.00019 -0.00030 -0.00024 -0.00036 -0.00030 2.79743 1.87400 2.65761 1.89577 2.40094 2.40705 2.91292 2.97613 2.91173 2.10023 2.95169 2.91777 2.10749 3.00912 2.94786 2.10318 2.92234 2.88742 2.96094 2.92102 2.95682 2.95502 2.93337 2.09887 2.09329 2.09175 2.95307 2.08499 2.08999 2.91486 2.09113 2.09624 2.90504 2.59483 2.86285 2.59500 2.09490 2.08774 2.10068 2.08798 2.91306 2.09555 2.07821 2.08587 2.08663 2.08635 2.08629 2.08964 2.08602 2.87985 2.08761 2.09717 2.79022 2.07564 2.77665 2.09506 1.88392 1.85152 1.89109 1.95124 1.90528 1.94445 1.90277 1.86826 1.96926 2.12453 1.85063 1.80873 1.84522 1.84522 1.98806 1.89334 1.85773 1.99798 1.85462 1.86229 1.86398 1.77242 1.99042 2.06209 1.92961 1.84488 1.93611 1.90570 1.93023 1.88889 1.87934 1.92310 1.90986 1.88646 1.88779 1.98845 1.89424 1.89469 1.93922 1.91845 1.92953 1.89234 1.91051 1.87220 1.77729 1.97812 1.94567 1.94629 1.93756 1.87917 1.92166 1.91694 1.92140 1.91432 1.91790 1.87100 1.90387 2.18736 2.18946 2.06621 2.13625 2.07977 1.83046 1.90375 1.96402 1.92544 1.97448 1.86570 1.94150 1.88622 1.94144 1.90869 1.92060 1.86317 1.98747 1.88532 1.90327 1.89379 1.93082 1.85818 1.96071 1.95297 1.89828 1.87976 1.88742 1.88209 1.93600 1.95410 1.92134 1.87313 1.88397 1.89304 1.95206 1.94232 1.93270 1.89786 1.88121 1.85397 2.17462 2.09511 2.01256 2.12428 1.98944 2.16946 2.13970 2.12079 2.02217 2.09792 2.12139 2.06384 -2.97122 -0.79679 1.25144 -3.12815 0.01566 1.09828 -3.01860 -0.91358 -3.03550 -0.86920 1.23582 -0.97181 1.19450 -2.98367 3.05605 -0.97994 1.01830 0.90255 -3.13344 -1.13520 -1.15546 1.09173 3.08997 3.13238 1.02259 -1.03368 -1.03197 3.14143 1.08516 1.04673 -1.06306 -3.11932 -1.08076 3.03157 1.05613 2.87124 0.70038 -1.27506 0.93436 -1.23650 3.07124 -2.98980 1.20077 -0.92273 -0.75111 -2.84372 1.31596 1.18578 -0.90684 -3.03034 -0.71765 -2.79786 1.36643 -2.91057 1.29241 -0.82649 1.32191 -0.75830 -2.87720 3.06905 0.95531 -1.15764 -0.97253 -3.08626 1.08397 1.07380 -1.03994 3.13030 0.97606 -1.11859 3.10101 2.95704 0.86239 -1.20120 -1.19849 2.99004 0.92646 -0.38048 2.83372 -2.41123 0.80296 1.70176 -1.36724 -1.08347 1.03357 3.11093 1.01705 3.13410 -1.07173 -3.01527 -0.89823 1.17913 0.72952 -2.45967 2.81980 -0.36939 -1.38481 1.70918 2.97224 0.86743 -1.14528 0.86296 -1.24184 3.02863 -1.18773 2.99065 0.97794 -3.01771 -0.92574 1.18145 -0.89971 1.19227 -2.98373 1.15689 -3.03432 -0.92713 -3.10506 -0.99497 1.04213 -0.97835 1.13174 -3.11435 1.13436 -3.03875 -1.00165 0.50418 -1.55823 2.65760 2.61906 0.55665 -1.51071 -1.56867 2.65211 0.58475 1.00599 -1.08951 -3.12940 3.11735 1.02185 -1.01803 -1.11323 3.07446 1.03457 -0.07416 1.97348 -2.22084 2.99473 -1.24082 0.84804 -0.02291 3.11623 -3.08026 0.05888 -0.88638 1.19576 -3.04608 2.30124 -1.89981 0.14153 -0.04413 -3.13816 3.04950 -0.04452 -0.96216 -3.08878 1.13644 1.13790 -0.98873 -3.04669 -3.11290 1.04366 -1.01430 -2.66252 0.51337 -0.51055 2.66534 1.49224 -1.61506 -3.13150 -0.02381 -0.03546 3.07224 -0.00842 3.14079 3.13545 0.00148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.003952 0.000609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.425920e-08 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 2 3 4 5 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 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 25 10 51 23 53 24 25 6 7 13 26 8 12 27 9 10 28 11 14 19 15 18 20 11 29 30 31 16 32 33 17 34 35 16 23 17 22 36 37 38 39 21 40 41 42 43 44 45 46 47 24 48 49 24 50 25 52 1.4803 0.9917 1.4063 1.0032 1.2705 1.2737 1.5415 1.5749 1.5408 1.1114 1.562 1.544 1.1152 1.5924 1.5599 1.1129 1.5464 1.528 1.5668 1.5457 1.5647 1.5637 1.5523 1.1107 1.1077 1.1069 1.5627 1.1033 1.106 1.5425 1.1066 1.1093 1.5373 1.3731 1.515 1.3732 1.1086 1.1048 1.1116 1.1049 1.5415 1.1089 1.0997 1.1038 1.1042 1.1041 1.104 1.1058 1.1039 1.5239 1.1047 1.1098 1.4765 1.0984 1.4694 1.1087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 23 6 6 6 7 7 13 5 5 5 8 8 12 5 5 5 9 9 10 6 6 6 11 11 14 7 7 7 15 15 18 1 1 1 7 7 11 8 8 8 10 10 30 6 6 6 16 16 32 5 5 5 17 17 34 8 8 16 9 9 17 12 12 12 14 14 36 13 13 13 15 15 38 9 9 9 21 21 40 8 8 8 42 42 43 9 9 9 45 45 46 18 18 18 24 24 48 15 15 24 2 2 14 3 3 21 4 4 23 1 2 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 51 53 7 13 26 13 26 26 8 12 27 12 27 27 9 10 28 10 28 28 11 14 19 14 19 19 15 18 20 18 20 20 7 11 29 11 29 29 10 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 16 23 23 17 22 22 14 36 37 36 37 37 15 38 39 38 39 39 21 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 24 48 49 48 49 49 24 50 50 14 25 25 21 22 22 23 52 52 107.9444 106.0836 108.3524 111.7973 109.1652 111.4104 109.0187 107.0429 112.8379 121.7258 106.0337 103.6255 105.7215 105.7244 113.9127 108.4804 106.4366 114.4792 106.2583 106.6984 106.8019 101.5476 114.0445 118.1468 110.563 105.6999 110.9257 109.1865 110.6044 108.2262 107.6775 110.1823 109.4283 108.0914 108.1656 113.9267 108.5281 108.5551 111.1076 109.9192 110.5548 108.4224 109.4647 107.2699 101.8294 113.336 111.4794 111.5126 111.0163 107.6708 110.1038 109.8329 110.0872 109.6833 109.8864 107.2001 109.082 125.3252 125.4494 118.3847 122.3986 119.1619 104.8763 109.0794 112.5296 110.3213 113.1292 106.8941 111.2386 108.0716 111.2372 109.3606 110.0419 106.7528 113.8736 108.0211 109.049 108.5063 110.6284 106.4653 112.3432 111.8953 108.7654 107.7022 108.1401 107.8336 110.9198 111.9636 110.0851 107.323 107.9424 108.4666 111.8406 111.2871 110.733 108.7435 107.7857 106.2264 124.5976 120.0388 115.3127 121.7129 113.9862 124.3008 122.5971 121.5138 115.8593 120.2003 121.5497 118.2486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 51 51 51 53 53 7 7 7 13 13 13 26 26 26 6 6 6 13 13 13 26 26 26 6 6 6 7 7 7 26 26 26 5 5 5 12 12 12 27 27 27 5 5 5 8 8 8 27 27 27 5 5 5 10 10 10 28 28 28 5 5 5 9 9 9 28 28 28 6 6 6 14 14 14 19 19 19 6 6 11 11 19 19 6 6 6 11 11 11 14 14 14 7 7 18 18 20 20 7 7 7 15 15 15 20 20 20 7 7 7 15 15 15 18 18 18 1 1 1 7 7 7 29 29 29 6 6 6 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 8 8 8 23 23 23 8 8 16 16 9 9 9 22 22 22 9 9 17 17 9 9 9 40 40 40 41 41 41 18 18 48 48 49 49 15 15 50 50 2 2 14 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 10 10 10 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 23 23 23 23 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 25 25 25 7 11 29 14 25 8 12 27 8 12 27 8 12 27 9 10 28 9 10 28 9 10 28 17 34 35 17 34 35 17 34 35 11 14 19 11 14 19 11 14 19 16 32 33 16 32 33 16 32 33 15 18 20 15 18 20 15 18 20 1 11 29 1 11 29 1 11 29 10 30 31 10 30 31 10 30 31 16 23 16 23 16 23 42 43 44 42 43 44 42 43 44 17 22 17 22 17 22 21 40 41 21 40 41 21 40 41 45 46 47 45 46 47 45 46 47 8 30 31 8 30 31 8 30 31 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 12 36 37 12 36 37 2 25 2 25 13 38 39 13 38 39 24 50 24 50 24 48 49 24 48 49 24 48 49 3 22 3 22 3 22 3 21 3 21 4 52 4 -170.2135 -45.6272 71.7288 -179.2366 0.8936 62.9103 -172.9728 -52.3632 -173.9359 -49.819 70.7907 -55.6956 68.4213 -170.969 175.0912 -56.1452 58.3403 51.7039 -179.5326 -65.0471 -66.2101 62.5534 177.0389 179.4798 58.5957 -59.2189 -59.1174 179.9985 62.1839 59.9809 -60.9032 -178.7177 -61.906 173.7164 60.5384 164.5278 40.1502 -73.0278 53.5548 -70.8228 175.9991 -171.3202 68.7857 -52.8841 -43.049 -162.9432 75.3871 67.9219 -51.9722 -173.642 -41.1182 -160.3015 78.2932 -166.7706 74.046 -47.3592 75.7363 -43.447 -164.8523 175.8628 54.7492 -66.3061 -55.6925 -176.8061 62.1387 61.5491 -59.5646 179.3802 55.9201 -64.0923 177.6709 169.417 49.4046 -68.8322 -68.6806 171.307 53.0703 -21.8211 162.3443 -138.1751 45.9903 97.4808 -78.3539 -62.1002 59.1982 178.2199 58.2604 179.5588 -61.4195 -172.7775 -51.4792 67.5425 41.8077 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 316.2222999999998 AuxInfo=1/0/N:20,19,17,13,12,16,21,18,22,11,25,15,24,5,6,14,10,23,7,9,8,4,3,1,2/CRV:9.3,11.3,12.3,13.3,16.3,18.3,22.1,23.1/rA:53OOO1O1CCCCCCCCCC3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s7;s8s10;s6;s5;s8;s9;s12s14;s13s15;s9;s8;s9;s18;s15;s2s14;s3s21s22;s4s23;s5;s6;s7;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5422216 0.1117798 0.1018976 -9.96641 -9.96413 -9.95289 -9.92707 -9.92565 -9.92535 -9.92177 -9.91493 -9.91204 -9.90902 -9.90709 -9.90191 -9.90151 -9.89941 -9.89631 -9.89285 -9.89239 -9.89098 -9.88480 -9.88174 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0.00320 0.00004 -0.00997 -0.00473 -0.08860 -0.04887 -0.25557 -0.76286 0.46563 -0.05421 0.02962 0.20871 0.00148 -0.22353 0.31944 -0.51504 0.28044 0.08470 0.29282 0.25860 0.11295 -0.20153 0.28312 -0.21441 0.01262 0.29365 -0.06774 -0.61160 -0.29679 0.41526 -0.36529 0.10901 0.13000 -0.53976 0.20200 0.02923 -0.32523 0.12265 -0.08516 -0.21601 0.04253 -0.01291 0.11300 0.04566 -0.11712 -0.05869 -0.00184 -0.08594 0.28517 -0.15627 -0.14826 0.29745 -0.37843 0.34603 -0.13031 -0.05384 0.42997 -0.25860 0.10957 0.11331 0.01675 0.17312 0.09158 -0.09059 0.36057 0.01525 0.12142 -0.06808 -0.17761 -0.11868 -0.25106 0.22408 -0.09355 0.00280 -0.04767 0.14702 -0.20532 -0.01731 0.14749 0.05559 -0.16507 0.05632 -0.06362 -0.20196 0.08215 0.14759 0.12399 0.01749 0.08104 -0.05510 -0.04172 0.06375 0.00960 0.08674 0.06950 -0.02170 0.25168 -0.09305 -0.08614 -0.08706 -0.29351 -0.03610 0.23181 0.21257 -0.04349 0.08806 0.09091 -0.06561 0.08731 0.11644 0.08078 0.01063 0.10570 0.01311 0.06572 -0.06939 0.01612 0.16726 0.04478 -0.16211 0.27842 -0.07120 -0.19547 -0.30003 0.48824 -0.09337 0.01913 -0.01400 -0.13401 -0.19016 0.38219 -0.07005 -0.01518 -0.02180 0.23384 -0.02871 0.08049 -0.07107 -0.75458 -0.99394 -1.07916 0.32331 -0.77807 0.68475 0.16115 0.26691 -0.84314 -0.17051 -0.15558 0.01763 0.30564 -0.28428 -0.30984 -0.23538 -0.52937 -0.17418 -0.05589 -0.01274 0.16767 0.08793 0.33088 -0.14867 -0.22912 -0.34903 0.00899 -0.10005 0.09210 0.22112 0.04137 -0.01800 0.08698 -0.17123 0.06679 -0.31751 -0.02218 -0.08049 -0.07614 -0.20820 0.08602 0.00010 -0.04985 0.06023 0.08223 0.15606 -0.04219 0.01379 0.12367 -0.02923 0.32103 0.01069 0.00367 -0.01766 0.02458 -0.01046 -0.03104 -0.01324 0.01119 0.00963 -0.01029 0.00884 -0.00334 -0.01141 0.01817 0.01223 0.00155 0.03191 0.02573 0.03824 -0.00248 -0.01317 -0.06078 -0.01686 0.00304 -0.00158 -0.00020 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 1 3.6540 -2.1423 3.8723 5.7390 -211.4697 -137.7074 -150.8725 -4.5672 -9.2170 4.9590 -44.7865 28.9758 15.8107 -4.5672 -9.2170 4.9590 109.4812 25.6067 -14.2216 11.9046 -44.0481 132.3497 13.3528 -1.0939 -0.5345 1.7166 -14610.4950 -1817.9845 -872.2173 -151.1214 -211.9016 111.1315 17.8853 -6.3575 -9.9539 -1955.9542 -2142.3220 -462.2764 72.7601 5.7454 -4.9394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:20,19,17,13,12,16,21,18,22,11,25,15,24,5,6,14,10,23,7,9,8,4,3,1,2/CRV:9.3,11.3,12.3,13.3,16.3,18.3,22.1,23.1/rA:53OOO1O1CCCCCCCCCC3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s7;s8s10;s6;s5;s8;s9;s12s14;s13s15;s9;s8;s9;s18;s15;s2s14;s3s21s22;s4s23;s5;s6;s7;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5541440 0.1076548 0.0975563 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= 288 288 288 288 289 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 18409 LenP2D= 57964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.11D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 286 286 286 286 286 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1115.87941978321 -1115.94814267171 -0.068722888499 -1113.36039622153 2.587746450179 -1116.20118548952 -2.840789267982 -1115.91866611562 0.282519373891 -1116.37059570722 -0.451929591595 -1116.41767365723 -0.047077950012 -1116.41993866348 -0.002265006251 -1116.42040510683 -0.000466443350 -1116.42048973026 -0.000084623429 -1116.42099214187 -0.000502411608 -1116.41950730052 0.001484841344 -1116.42117556563 -0.001668265102 -1116.42126122515 -0.000085659524 -1116.42126277774 -0.000001552590 -1116.42126438847 -0.000001610730 -1116.42126452618 -0.000000137708 -1116.42126453266 -0.000000006479 -1116.42126453490 -0.000000002240 -1116.42126453496 -0.000000000059 -1116.42126453500 -0.000000000042 -1116.42126453 21 1.112312974606e+03 -7.304593490689e+03 2.724991325730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931822. IVT= 303848 IEndB= 303848 NGot= 2818572288 MDV= 1715107535 LenX= 1715107535 LenY= 1715013458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43759765e+00 -8.42845221e-01 1.52346982e+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 8 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 -0.023505294 0.013858106 -0.019498580 -0.013113869 0.009390100 0.007308444 -0.052800821 -0.000074786 -0.031169010 0.047722525 0.041619056 -0.014542870 0.000245683 0.003983760 -0.008447022 -0.012665268 -0.006932077 0.008316952 -0.001820149 0.000997166 0.003806505 0.005795937 0.005457515 -0.004632550 0.000311576 0.008031546 -0.002780699 0.004385951 -0.023086678 0.002457267 0.003203618 -0.000875826 0.002507730 -0.006021004 -0.008521490 -0.000731666 0.005132090 0.000688864 0.004284694 -0.020026206 -0.003098530 0.004747525 0.023343340 -0.008683494 0.008574047 -0.002187873 -0.005047383 0.001167019 -0.004478451 -0.000866049 -0.003125746 0.003696924 0.001658053 0.003376155 0.000512799 -0.002958485 0.004728772 0.000693425 -0.001820875 0.004255615 0.004280247 -0.000460637 -0.005106840 -0.012280872 0.018121314 -0.003322071 0.022883479 -0.008734071 -0.008729841 0.027041486 -0.010532163 0.019247945 -0.035886068 -0.022032351 0.014541518 0.000184699 -0.000895664 0.009286186 0.001368292 0.005506193 -0.004861020 0.000760475 0.000464196 -0.006993693 0.000764199 -0.005330207 0.013157258 -0.002217747 -0.001594991 -0.005572250 0.003984812 0.004240225 0.003556168 -0.002142007 -0.005247525 -0.002088321 -0.001827280 -0.002221338 0.006022081 0.005043587 -0.005295933 0.001354582 0.000199179 0.001404528 -0.007241557 0.004691763 -0.002859535 -0.003943947 0.007604512 -0.003657126 0.000021469 0.001950871 -0.001457728 0.008784997 -0.006778944 -0.002106917 -0.001868394 0.003596416 0.000844003 -0.003677090 0.007532576 0.001827671 0.000326214 -0.007324856 0.000785754 0.002126649 0.002485670 -0.005668353 0.001039311 0.003423531 0.004428168 -0.000928502 -0.005570283 -0.000511971 0.000303172 0.003674049 -0.005576187 0.003284747 0.002664137 0.005839173 0.000549879 -0.005430175 0.004055973 -0.000529781 -0.003208749 0.000573591 0.007798491 -0.003387430 -0.006017442 -0.003166305 0.007890020 0.014512547 0.002732273 -0.003921474 -0.007212031 -0.000039179 0.019526954 0.011090342 -0.006666735 0.052800821 0.010847952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1116.44463574519 -1116.44464779712 -0.000012051937 -1116.44464754168 0.000000255448 -1116.44464786073 -0.000000319050 -1116.44464791059 -0.000000049864 -1116.44464792018 -0.000000009588 -1116.44464792172 -0.000000001543 -1116.44464792179 -0.000000000071 -1116.44464792177 0.000000000025 -1116.44464792 9 1.110841968513e+03 -7.250111997268e+03 2.698582799259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931822. IVT= 303848 IEndB= 303848 NGot= 2818572288 MDV= 1715107535 LenX= 1715107535 LenY= 1715013458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794880 -18.782485 -18.766614 -18.733480 -9.998525 -9.975954 -9.968596 -9.959500 -9.942815 -9.935416 -9.928956 -9.928561 -9.927659 -9.917535 -9.917087 -9.915796 -9.913810 -9.909490 -9.907264 -9.904145 -9.901353 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 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0.89297 0.02911 0.01482 0.12698 1.17437 0.81390 0.71845 0.62634 0.84689 0.85122 0.90089 -0.00130 0.06100 0.16511 1.17434 0.81378 0.71713 0.60186 0.85129 0.88000 0.85178 -0.03792 -0.00383 -0.10003 1.17438 0.81374 0.71385 0.64785 0.85067 0.85925 0.85476 0.00696 -0.06762 -0.07511 1.17445 0.81390 0.73518 0.60109 0.86772 0.74145 0.92246 0.06472 0.04749 0.17332 1.17428 0.81402 0.71883 0.69810 0.86495 0.88342 0.92047 0.08884 0.17866 0.25434 1.17428 0.81414 0.71876 0.67095 0.84331 0.89766 0.92105 0.10108 0.16376 0.27366 1.17427 0.81415 0.72039 0.66538 0.86318 0.89547 0.90578 0.06286 0.17438 0.20957 1.17447 0.81374 0.75260 0.42713 0.90300 0.88383 0.75181 -0.10005 -0.10584 0.17174 1.17453 0.81376 0.76112 0.40815 0.90506 0.89698 0.72156 -0.12996 -0.22541 0.12393 1.17427 0.81416 0.71969 0.67743 0.89587 0.85227 0.91911 0.17930 0.12169 0.21150 1.17423 0.81411 0.71934 0.70465 0.88859 0.88714 0.91013 0.16195 0.15361 0.23035 1.17427 0.81413 0.72032 0.66164 0.85715 0.91294 0.89649 0.03821 0.22309 0.20270 1.17424 0.81420 0.72058 0.74254 0.92882 0.93166 0.84705 0.23996 0.25585 0.14598 1.17424 0.81420 0.72067 0.74409 0.92702 0.92476 0.85601 0.26332 0.25451 0.15133 1.17424 0.81411 0.72190 0.66479 0.88123 0.88500 0.92254 0.09814 0.16187 0.23260 1.17438 0.81391 0.74586 0.62992 0.90511 0.91882 0.79851 0.13442 0.21340 0.25102 1.17437 0.81383 0.75640 0.44205 0.93905 0.78312 0.83996 0.05218 0.01333 0.19166 1.17465 0.81388 0.79292 0.35113 0.83803 0.93195 0.68792 0.04567 0.03635 0.15412 1.17457 0.81389 0.79128 0.47428 0.86392 0.91045 0.73084 0.09286 0.13896 0.18177 0.51732 0.25363 0.51522 0.25355 0.51268 0.26415 0.52108 0.26198 0.51071 0.25415 0.51052 0.25118 0.51538 0.25022 0.51507 0.26014 0.51629 0.26159 0.51327 0.26314 0.50897 0.25354 0.51172 0.25324 0.50954 0.27227 0.51401 0.24837 0.51383 0.28478 0.50925 0.20154 0.51342 0.26838 0.51257 0.26039 0.50878 0.23597 0.51194 0.25135 0.51287 0.27734 0.51153 0.23461 0.50858 0.24650 0.50811 0.26105 0.51168 0.23612 0.48730 0.16927 0.51373 0.28163 0.46397 0.16034 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 O 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 -0.461020 -0.449731 -0.239552 -0.253583 -0.135971 -0.113946 -0.156870 0.251585 0.221274 -0.141789 -0.595921 -0.578649 -0.485429 0.327582 0.550282 -0.565287 -0.644109 -0.500922 -0.800870 -0.830132 -0.556427 -0.585369 -0.005940 0.173394 -0.172823 0.229048 0.231223 0.223172 0.216944 0.235140 0.238294 0.234392 0.224789 0.222120 0.223594 0.237496 0.235043 0.218184 0.237622 0.201390 0.289212 0.218202 0.227046 0.255248 0.236715 0.209789 0.253853 0.244919 0.230836 0.252202 0.343427 0.204639 0.375682 0.00000 1.75797112e+00 -1.05676686e+00 9.95318223e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4683 -2.6860 2.5298 5.7949 -220.1503 -139.6786 -148.9920 -8.9005 -10.3157 3.4835 -50.5433 29.9283 20.6150 -8.9005 -10.3157 3.4835 158.3683 19.6546 -37.6132 8.7932 -62.8801 89.6236 15.5337 0.2408 -6.8716 11.0899 -15855.8166 -1864.0447 -795.8590 -469.4959 -366.2931 49.2210 -12.3062 -49.0786 -38.5084 -2093.6963 -2118.4142 -461.2551 70.4345 6.1087 -29.9273 0 -1116.4446479 8.486E-9 1.171E-5 -37.5777174,22.2509786,15.3267388,-6.6172779,-7.6695005,2.5899216 C01 [X(C21H28O4)] 1.7579711 -1.0567669 0.9953182 @ -0.000013595 0.000030331 -0.000021394 0.000012518 0.000012570 0.000016286 0.000010885 0.000002732 0.000011810 0.000010889 0.000015901 -0.000000958 0.000005096 0.000006591 0.000007114 0.000000135 0.000014822 0.000023327 -0.000000956 0.000021849 0.000000166 -0.000010094 -0.000001609 -0.000026048 0.000011025 -0.000007026 -0.000011121 0.000008146 -0.000057527 0.000028101 -0.000011926 0.000003040 0.000008970 -0.000004742 -0.000015739 -0.000036756 -0.000007104 0.000005525 -0.000000890 -0.000007862 0.000010625 -0.000002622 -0.000015021 -0.000007463 -0.000010064 0.000027364 -0.000020416 0.000029918 0.000016477 0.000009546 -0.000015698 0.000001813 0.000005375 -0.000010202 -0.000003991 -0.000000878 0.000019790 -0.000003355 -0.000011009 -0.000011168 0.000019411 -0.000005085 0.000014691 0.000022709 -0.000012323 0.000004928 0.000019296 -0.000016059 -0.000005667 -0.000029203 0.000006778 -0.000022768 -0.000017878 0.000000440 0.000016543 0.000003366 -0.000002116 0.000008441 -0.000001192 0.000004892 -0.000002780 -0.000002125 0.000003317 -0.000008622 -0.000005270 0.000009035 0.000005636 0.000001636 0.000003115 0.000000348 0.000001785 -0.000000572 0.000006773 0.000005596 -0.000003883 -0.000000925 -0.000000992 -0.000001560 -0.000003417 0.000000938 -0.000004062 -0.000003967 0.000000573 0.000002601 -0.000007823 -0.000011199 0.000008159 -0.000008769 -0.000004778 0.000005328 -0.000007280 -0.000005089 -0.000004002 0.000001639 -0.000002248 -0.000004443 -0.000009837 -0.000001554 0.000005468 0.000005649 -0.000002356 0.000002907 0.000005914 -0.000008718 -0.000005744 -0.000003077 -0.000001632 -0.000002189 0.000002459 -0.000003479 -0.000001457 -0.000001095 0.000000384 -0.000003655 0.000003377 0.000004378 -0.000006721 0.000004283 0.000012724 0.000004469 0.000004257 -0.000003687 0.000003643 -0.000008879 -0.000004523 0.000002714 -0.000005092 -0.000004324 0.000002724 -0.000009725 0.000002197 -0.000002424 0.000014760 -0.000000139 -0.000006572 0.000000971 -0.000010311 0.000000037 0.000010489 316.2222999999998 AuxInfo=1/0/N:20,19,17,13,12,16,21,18,22,11,25,15,24,5,6,14,10,23,7,9,8,4,3,1,2/CRV:9.3,11.3,12.3,13.3,16.3,18.3,22.1,23.1/rA:53OOO1O1CCCCCCCCCC3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s7;s8s10;s6;s5;s8;s9;s12s14;s13s15;s9;s8;s9;s18;s15;s2s14;s3s21s22;s4s23;s5;s6;s7;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000151089 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2222999999998 0 1 AuxInfo=1/0/N:20,19,17,13,12,16,21,18,22,11,25,15,24,5,6,14,10,23,7,9,8,4,3,1,2/CRV:9.3,11.3,12.3,13.3,16.3,18.3,22.1,23.1/rA:53OOO1O1CCCCCCCCCC3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s7;s8s10;s6;s5;s8;s9;s12s14;s13s15;s9;s8;s9;s18;s15;s2s14;s3s21s22;s4s23;s5;s6;s7;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29801.inp" -scrdir="/scratch/" chk=000151089-Freq.chk nprocshared=8 mem=21GB #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 000151089 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 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000447 0.000082 0.078206 0.022492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.173668e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2324.2425316503 306 712 306 93 93 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 53 53 53 1.00e+00 60 F C21H28O4 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 0 316.2222999999998 AuxInfo=1/0/N:20,19,17,13,12,16,21,18,22,11,25,15,24,5,6,14,10,23,7,9,8,4,3,1,2/CRV:9.3,11.3,12.3,13.3,16.3,18.3,22.1,23.1/rA:53OOO1O1CCCCCCCCCC3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s7;s8s10;s6;s5;s8;s9;s12s14;s13s15;s9;s8;s9;s18;s15;s2s14;s3s21s22;s4s23;s5;s6;s7;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5541439 0.1076548 0.0975563 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= 21321 NPrTT= 107562 LenC2= 18409 LenP2D= 57964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.11D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 286 286 286 287 288 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1115.93344858702 -1115.98950272386 -0.056054136835 -1113.38647725664 2.603025467224 -1116.20004438788 -2.813567131244 -1115.78920863245 0.410835755432 -1116.41060019259 -0.621391560147 -1116.43817291349 -0.027572720898 -1116.44311534000 -0.004942426503 -1116.44379316913 -0.000677829139 -1116.44387851084 -0.000085341709 -1116.44439393873 -0.000515427890 -1116.44281705585 0.001576882879 -1116.44450075465 -0.001683698798 -1116.44460326078 -0.000102506126 -1116.44460403604 -0.000000775259 -1116.44460595754 -0.000001921499 -1116.44460612577 -0.000000168236 -1116.44460613071 -0.000000004939 -1116.44460613364 -0.000000002927 -1116.44460613374 -0.000000000106 -1116.44460613368 0.000000000062 -1116.44460613 21 1.110842063538e+03 -7.250111968027e+03 2.698582766704e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117932334. IVT= 304360 IEndB= 304360 NGot= 2818572288 MDV= 1715107023 LenX= 1715107023 LenY= 1715012946 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 2818571448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117643465. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 7.32D+02 1.78D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 4.11D+02 3.05D+00. 159 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 8.87D-01 7.24D-02. 159 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 5.12D-04 1.65D-03. 88 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 3.93D-08 1.41D-05. 6 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 3.82D-12 1.89D-07. 1 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 1.97D-15 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.66D-15 Solved reduced A of dimension 731 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.569 9.328 219.605 -3.233 -0.636 167.252 590.965 51.481 397.404 -19.704 6.430 319.795 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6522.100S Sat Sep 2 19:09:13 2017 -18.79488 -18.78248 -18.76660 -18.73348 -9.99852 -9.97595 -9.96860 -9.95949 -9.94281 -9.93541 -9.92896 -9.92856 -9.92766 -9.91754 -9.91709 -9.91580 -9.91381 -9.90950 -9.90727 -9.90414 -9.90135 -9.89828 -9.89283 -9.89036 -9.88376 -0.98905 -0.95264 -0.93434 -0.92472 -0.81251 -0.78643 -0.74488 -0.72753 -0.71072 -0.70568 -0.67768 -0.66664 -0.64854 -0.62902 -0.61291 -0.60673 -0.58085 -0.57095 -0.55460 -0.54102 -0.52268 -0.50717 -0.49803 -0.49044 -0.48215 -0.46164 -0.45163 -0.44803 -0.44256 -0.42645 -0.41999 -0.41746 -0.40452 -0.39851 -0.38806 -0.38454 -0.38217 -0.37934 -0.37587 -0.37048 -0.36316 -0.35842 -0.35503 -0.35272 -0.34701 -0.34325 -0.33712 -0.33062 -0.32846 -0.32291 -0.32065 -0.31913 -0.31628 -0.31280 -0.30931 -0.30576 -0.29925 -0.29825 -0.28839 -0.27778 -0.27319 -0.26128 -0.25562 -0.23300 -0.22690 -0.22337 -0.21099 -0.18009 -0.11508 -0.08205 0.01273 0.02112 0.03146 0.03993 0.05722 0.06111 0.06330 0.07678 0.08268 0.09053 0.09648 0.09801 0.10184 0.10679 0.11019 0.11423 0.11969 0.12204 0.12456 0.12820 0.12901 0.13236 0.13757 0.14101 0.14569 0.14843 0.15361 0.15698 0.16012 0.16552 0.16930 0.17126 0.17736 0.17995 0.18563 0.18610 0.19001 0.19315 0.19776 0.19936 0.20393 0.20907 0.21416 0.21573 0.22294 0.22474 0.23262 0.23380 0.24094 0.24364 0.25085 0.25423 0.25931 0.26646 0.27180 0.27977 0.29065 0.29623 0.30017 0.30534 0.30957 0.31207 0.32185 0.32701 0.33238 0.33650 0.34165 0.34763 0.34986 0.36055 0.36383 0.36561 0.37572 0.38083 0.38392 0.39269 0.39989 0.40996 0.41239 0.41630 0.41894 0.42148 0.42821 0.43458 0.44186 0.44823 0.46248 0.46491 0.46811 0.47374 0.47681 0.48290 0.49702 0.50647 0.51136 0.51609 0.52396 0.52918 0.53566 0.54456 0.55279 0.55572 0.56288 0.56920 0.57477 0.58086 0.59152 0.60726 0.61816 0.62695 0.63366 0.65194 0.66208 0.66563 0.67489 0.69139 0.69712 0.70689 0.72736 0.74257 0.75363 0.78344 0.79525 0.81036 0.81250 0.82311 0.82594 0.83620 0.85066 0.87183 0.87582 0.88905 0.89381 0.90185 0.90949 0.92116 0.92523 0.94996 0.95703 0.96318 0.97225 0.97755 0.99212 0.99374 1.01321 1.02193 1.03863 1.04141 1.05588 1.06322 1.06866 1.08745 1.09265 1.10357 1.11887 1.13238 1.13514 1.14597 1.15577 1.16074 1.17160 1.17507 1.18472 1.19664 1.21229 1.23510 1.25805 1.27298 1.28756 1.30366 1.30563 1.32569 1.34005 1.37185 1.39854 1.42869 1.46805 1.47053 1.48572 1.49347 1.62813 1.62950 1.65528 1.72268 1.75619 1.80469 22.35090 22.42099 22.51377 22.52856 22.55709 22.57904 22.58962 22.60704 22.61385 22.64145 22.64517 22.66090 22.67179 22.68182 22.69451 22.69897 22.73327 22.75114 22.75455 22.78201 22.79077 41.50383 41.53042 41.54627 41.57508 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 O 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 -0.461051 -0.449721 -0.239559 -0.253588 -0.136256 -0.114138 -0.156753 0.251941 0.220968 -0.141670 -0.595947 -0.578543 -0.485380 0.327516 0.550181 -0.565312 -0.643965 -0.500807 -0.800889 -0.830107 -0.556507 -0.585387 -0.005884 0.173469 -0.172811 0.229117 0.231268 0.223163 0.216914 0.235119 0.238258 0.234378 0.224779 0.222106 0.223586 0.237485 0.235043 0.218186 0.237626 0.201381 0.289177 0.218181 0.227027 0.255225 0.236740 0.209805 0.253883 0.244939 0.230855 0.252229 0.343412 0.204640 0.375677 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 O C C C C C C C C C C C C C C C C C C C C C -0.117639 -0.074044 -0.239559 -0.253588 0.092861 0.117130 0.066410 0.251941 0.220968 0.075244 -0.122570 -0.119386 -0.039687 0.327516 0.550181 -0.092785 -0.188152 -0.010249 -0.100456 -0.129679 -0.080713 -0.333158 -0.005884 0.173469 0.031829 0.00000 -1.75136569e+00 1.01956150e+00 1.04429247e+00 3.41569141e+02 9.32831739e+00 2.19604745e+02 -3.23281912e+00 -6.36232465e-01 1.67252138e+02 -8.1704 -0.0004 0.0002 0.0005 0.8020 3.8270 24.2488 37.8713 45.6185 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1692 37.6559 45.6175 69.6531 87.3606 106.1753 129.1942 154.3251 175.2114 182.7092 188.3781 194.0335 208.7916 220.0229 229.2871 248.1575 251.7530 261.5879 266.6558 271.1143 292.7849 311.9084 319.4687 330.0786 348.5742 360.4333 377.7710 382.2006 412.2844 438.0918 452.8293 457.2237 465.7701 478.9158 500.1380 528.7310 545.8565 568.5193 581.3311 595.5180 613.6790 629.9631 646.1344 673.4110 696.0049 731.0604 768.8240 779.4283 823.2611 829.0558 839.9036 849.5273 879.2483 887.4757 900.7892 922.5780 930.9850 940.4972 947.2808 954.3048 958.9333 966.4301 979.6866 994.4593 1010.2504 1019.4155 1022.8233 1038.1564 1047.2114 1057.0599 1070.1630 1072.5949 1094.7061 1112.6946 1119.4771 1123.1595 1133.2988 1140.9257 1157.6388 1168.2602 1185.0031 1190.0142 1190.8710 1201.4036 1213.9789 1232.5901 1237.9883 1242.0279 1249.4167 1265.2791 1277.8248 1279.6147 1284.5956 1292.1847 1300.9174 1307.2426 1314.3902 1315.3144 1320.4982 1328.2768 1330.1305 1339.5327 1342.1150 1343.9005 1350.9854 1356.3575 1375.9989 1384.7333 1387.4493 1393.1079 1439.0123 1449.2131 1457.1904 1464.1388 1468.5358 1469.6479 1475.5424 1478.3941 1483.4662 1489.0852 1490.6154 1545.1142 1582.6445 1620.9324 1670.4101 2915.7687 2945.4677 2949.0509 2954.0197 2965.8146 2973.5782 2974.5871 2977.6612 2982.1670 2985.8577 2987.6799 2988.9036 2991.7674 3004.5770 3036.3974 3042.2391 3044.9134 3048.5756 3057.6527 3071.6709 3074.4349 3081.0867 3085.2460 3087.3828 3100.3758 3114.3852 3366.4914 3542.1402 7.7446 3.6400 5.0849 7.3229 6.6793 3.2147 3.6344 4.8796 3.3169 2.3385 3.7402 1.3681 2.7743 2.3622 2.8234 1.7483 3.0124 2.8550 1.8303 2.5590 2.5926 1.3591 2.9720 3.0766 3.0761 4.3761 2.6527 5.2343 3.4845 2.9601 3.1521 3.1657 3.7178 3.1022 3.8692 2.6641 3.6389 2.5290 3.1313 2.3115 1.2258 3.3457 3.7740 3.4411 3.5672 2.9824 2.8357 2.6785 2.3358 2.1971 2.6717 1.8919 1.5961 2.0927 2.2918 1.8412 2.0154 1.7718 1.8215 3.0431 2.3997 2.2278 2.4656 2.2857 2.1861 1.9412 1.9449 2.1332 2.4583 2.3705 2.3018 2.5313 1.8712 1.8067 2.5782 1.7755 1.7556 1.8119 1.7226 1.9843 1.8169 1.8870 1.9427 1.4932 1.9203 1.7669 1.6173 1.5042 1.4766 1.4945 1.4632 1.8600 1.3963 1.3961 1.3660 1.7109 1.4430 1.4730 1.4352 1.5166 1.4883 1.3351 1.8941 1.5866 1.4763 1.3679 1.3834 1.2500 1.1857 1.4145 1.0787 1.0817 1.0890 1.0837 1.0892 1.0766 1.0738 1.0570 1.0612 1.0539 1.0765 6.5178 10.0443 7.6332 7.7558 1.0804 1.0794 1.0664 1.0818 1.0776 1.0652 1.0667 1.0654 1.0375 1.0595 1.0395 1.0653 1.0870 1.0638 1.0988 1.0963 1.0960 1.1024 1.0943 1.0983 1.1020 1.0992 1.1000 1.0998 1.0927 1.0910 1.0633 1.0657 0.0027 0.0030 0.0062 0.0209 0.0300 0.0214 0.0357 0.0685 0.0600 0.0460 0.0782 0.0303 0.0713 0.0674 0.0875 0.0634 0.1125 0.1151 0.0767 0.1108 0.1309 0.0779 0.1787 0.1975 0.2202 0.3350 0.2230 0.4505 0.3490 0.3347 0.3808 0.3899 0.4752 0.4192 0.5702 0.4388 0.6388 0.4816 0.6235 0.4830 0.2720 0.7823 0.9283 0.9194 1.0181 0.9391 0.9876 0.9587 0.9327 0.8898 1.1104 0.8044 0.7270 0.9711 1.0956 0.9233 1.0292 0.9234 0.9630 1.6328 1.3001 1.2259 1.3943 1.3318 1.3145 1.1886 1.1988 1.3546 1.5884 1.5606 1.5531 1.7158 1.3212 1.3179 1.9037 1.3197 1.3285 1.3896 1.3602 1.5956 1.5032 1.5745 1.6232 1.2698 1.6674 1.5816 1.4604 1.3672 1.3581 1.4097 1.4076 1.7944 1.3575 1.3735 1.3621 1.7227 1.4689 1.5014 1.4744 1.5765 1.5515 1.4114 2.0101 1.6883 1.5876 1.4827 1.5433 1.4122 1.3448 1.6174 1.3161 1.3385 1.3624 1.3688 1.3840 1.3700 1.3775 1.3612 1.3759 1.3769 1.4092 9.1680 14.8230 11.8164 12.7504 5.4119 5.5175 5.4644 5.5617 5.5846 5.5493 5.5607 5.5655 5.4361 5.5655 5.4671 5.6074 5.7323 5.6582 5.9688 5.9783 5.9873 6.0363 6.0278 6.1056 6.1371 6.1481 6.1692 6.1768 6.1887 6.2345 7.1003 7.8784 2.1986 2.1763 1.2110 0.0948 2.8683 1.8468 0.0268 1.6415 0.5630 1.6228 0.5998 0.1971 1.8779 2.6345 0.3382 0.4547 5.2266 2.9605 1.1029 1.2687 18.1940 95.7394 29.5997 5.0279 1.7284 10.6259 4.6430 0.6867 5.2596 1.7539 2.7177 6.6274 3.4748 4.4825 3.3669 0.1726 0.5804 5.5569 5.8888 31.8097 100.2386 11.0877 0.4810 7.7640 1.3148 1.0516 2.7969 6.3363 21.4728 14.2054 6.7116 3.4873 22.0437 7.4345 14.6887 8.3774 13.1838 5.0481 15.0492 45.1538 27.7640 24.3018 11.6278 13.3583 6.2696 15.5801 1.7677 24.7231 3.9124 4.1678 9.3741 8.2188 12.4147 1.2916 9.3590 1.5804 4.9529 8.2742 11.1342 6.1762 35.3597 20.7248 38.6918 34.1858 3.9518 18.8770 5.2510 70.5521 44.4381 6.1384 4.1275 50.0333 3.8260 12.9980 8.3028 13.5797 113.5089 11.4322 51.5097 15.8544 17.3974 4.9142 6.9414 23.3286 5.1588 2.2594 0.6621 12.0207 27.1225 8.4463 19.2010 6.2108 20.1235 5.6791 7.1349 7.2247 6.6010 4.2058 12.1991 10.4970 5.2431 377.9201 158.9103 184.5956 43.3265 10.9920 2.0345 15.6784 0.8082 18.8013 41.3803 9.0417 6.0770 27.1915 24.5567 17.9769 68.3871 49.1142 30.6046 45.5903 35.2313 24.7442 23.3085 25.2822 31.7503 37.4138 47.3507 20.8137 13.3522 9.9471 12.8910 80.6680 7.2787 8 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 0.00 0.01 -0.26 -0.02 0.02 0.12 0.11 0.00 0.30 -0.09 0.03 0.30 0.00 -0.01 -0.10 -0.01 -0.01 -0.09 0.01 0.00 -0.10 0.01 -0.01 -0.08 -0.01 0.01 -0.04 0.00 -0.02 -0.17 0.00 0.00 -0.14 -0.01 -0.01 -0.07 0.00 0.00 -0.09 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.02 -0.05 -0.02 0.01 -0.05 0.04 0.01 -0.01 0.06 -0.05 -0.08 -0.07 0.00 -0.03 0.03 0.00 0.09 0.04 0.00 0.10 -0.04 0.01 0.08 0.07 0.00 0.17 -0.07 0.01 0.18 0.00 -0.01 -0.10 -0.02 0.00 -0.09 0.05 0.02 -0.11 0.02 -0.10 -0.17 -0.03 0.03 -0.14 0.00 -0.01 -0.15 -0.02 -0.01 -0.07 0.00 -0.02 -0.07 -0.02 0.00 -0.12 0.02 -0.02 -0.09 -0.02 -0.04 -0.06 -0.01 0.00 -0.07 -0.05 0.04 -0.06 -0.01 0.01 -0.05 0.11 0.03 -0.02 0.02 0.01 -0.05 0.08 -0.10 -0.11 0.11 -0.04 -0.04 0.05 -0.03 -0.07 -0.09 0.03 0.02 -0.12 -0.02 -0.06 -0.05 -0.01 -0.05 0.08 0.02 0.11 -0.04 -0.03 0.11 0.05 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