Gaussian 09 GINC-KIMIK2019 CBGUSER 000220507 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:19,13,17,15,12,20,14,7,18,9,8,21,16,22,5,10,4,11,3,6,2,1/CRV:7.3,12.3,13.3,14.3,16.3,21.1/rA:50OO1CCCCCCCC3CCCC3CC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s4;s6s7;s3;s5;s10;s5;s3;s9s10;s12;s11s15;s6;s11;s11;s18;s16;s2s20s21;s4;s5;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s14;s15;s15;s17;s17;s17;s18;s18;s1;s19;s19;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29868.inp" -scrdir="/scratch/" chk=000220507.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 000220507 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 6 44 22 4 6 9 13 5 7 23 10 12 24 8 17 8 25 26 27 28 14 29 30 11 14 16 18 19 15 31 32 33 34 35 36 16 37 38 21 39 40 41 20 42 43 45 46 47 22 48 49 22 50 1.4401 0.9731 1.2125 1.5605 1.5701 1.5391 1.535 1.5383 1.5392 1.1202 1.5256 1.543 1.1202 1.5581 1.5273 1.5431 1.1011 1.1032 1.1042 1.0997 1.5032 1.1084 1.1085 1.5306 1.342 1.5289 1.5537 1.5458 1.5349 1.1059 1.1089 1.1005 1.0935 1.0944 1.0919 1.5032 1.1083 1.108 1.3414 1.0974 1.095 1.096 1.5261 1.1081 1.1101 1.0963 1.0955 1.0959 1.5175 1.1096 1.1077 1.4763 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 6 6 9 3 3 3 5 5 7 4 4 4 10 10 12 1 1 1 3 3 8 4 4 4 8 8 25 6 6 6 7 7 27 3 3 3 14 14 29 5 5 11 10 10 10 16 16 18 5 5 5 15 15 31 3 3 3 33 33 34 9 9 10 12 12 12 16 16 37 11 11 15 6 6 6 39 39 40 11 11 11 20 20 42 11 11 11 45 45 46 18 18 18 22 22 48 16 16 22 2 2 20 1 3 3 3 3 3 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 11 11 11 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 44 6 9 13 9 13 13 5 7 23 7 23 23 10 12 24 12 24 24 3 8 17 8 17 17 8 25 26 25 26 26 7 27 28 27 28 28 14 29 30 29 30 30 11 14 14 16 18 19 18 19 19 15 31 32 31 32 32 33 34 35 34 35 35 10 36 36 16 37 38 37 38 38 15 21 21 39 40 41 40 41 41 20 42 43 42 43 43 45 46 47 46 47 47 22 48 49 48 49 49 22 50 50 20 21 21 111.2008 100.997 106.9652 113.4794 117.2951 108.7117 109.3215 111.3072 104.6366 107.7806 117.5281 107.4004 107.7968 109.7581 109.3493 109.2865 112.7901 107.1164 108.4623 106.4014 109.4385 108.4067 104.6136 115.5407 112.1718 105.122 111.6108 111.3817 111.5645 110.8363 106.4256 107.1941 109.293 111.863 110.825 111.2325 106.462 110.5453 111.4883 109.9684 108.8196 110.3234 105.5824 115.0861 122.4755 122.2905 107.2925 114.1088 108.2016 110.664 109.9748 106.5548 112.3265 109.5602 109.7952 109.8445 109.1068 106.0099 110.2265 111.9717 111.8109 107.7891 106.4277 108.3784 125.2116 113.3888 121.3955 107.541 110.9403 110.124 111.0505 111.8664 105.3607 114.5236 123.8184 121.4845 110.9166 111.9525 111.6868 107.1176 107.8828 107.0465 113.4936 109.9532 109.0952 109.9635 108.6911 105.3077 110.781 111.4519 112.1935 107.8499 106.9044 107.4289 110.0262 111.0643 110.9342 108.7497 110.2214 105.7478 123.042 122.4826 114.4461 121.9986 123.2141 114.744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 44 6 6 6 9 9 9 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 9 9 9 3 3 3 7 7 7 23 23 23 3 3 3 5 5 5 23 23 23 4 4 12 12 24 24 4 4 4 10 10 10 24 24 24 1 1 1 3 3 3 17 17 17 1 1 1 3 3 3 8 8 8 4 4 4 25 25 25 26 26 26 3 3 29 29 30 30 5 5 5 14 14 14 5 5 11 11 10 10 18 18 19 19 10 10 10 16 16 16 19 19 19 10 10 10 16 16 16 18 18 18 5 5 5 31 31 31 32 32 32 12 12 37 37 38 38 11 11 15 15 11 11 11 42 42 42 43 43 43 18 18 48 48 49 49 16 16 50 50 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 6 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 3 8 17 5 7 23 5 7 23 5 7 23 1 8 17 1 8 17 1 8 17 14 29 30 14 29 30 14 29 30 33 34 35 33 34 35 33 34 35 10 12 24 10 12 24 10 12 24 8 25 26 8 25 26 8 25 26 11 14 11 14 11 14 15 31 32 15 31 32 15 31 32 7 27 28 7 27 28 7 27 28 39 40 41 39 40 41 39 40 41 6 27 28 6 27 28 6 27 28 10 36 10 36 10 36 16 18 19 16 18 19 9 36 9 36 15 21 15 21 15 21 20 42 43 20 42 43 20 42 43 45 46 47 45 46 47 45 46 47 16 37 38 16 37 38 16 37 38 11 21 11 21 11 21 22 50 22 50 22 48 49 22 48 49 22 48 49 2 21 2 21 2 21 2 20 2 20 -173.658 73.8364 -48.7941 169.759 41.8365 -72.7139 -67.0324 165.0451 50.4948 53.6091 -74.3134 171.1363 -151.7055 -35.9041 87.933 92.5238 -151.6748 -27.8377 -32.0792 83.7223 -152.4407 49.8244 -71.359 171.8847 162.2726 41.0892 -75.667 -73.4308 165.3858 48.6295 169.5312 -70.4856 51.3617 58.0181 178.0013 -60.1514 -71.1663 48.8169 170.6642 47.704 171.9235 -69.4905 168.3103 -67.4703 51.1157 -70.0533 54.1661 172.7522 -31.6657 -152.768 88.4334 -155.6952 83.2024 -35.5961 82.8733 -38.2291 -157.0277 169.6407 -14.688 47.447 -136.8818 -71.8152 103.856 -171.6333 65.9978 -50.0397 -49.21 -171.5788 72.3837 69.269 -53.0999 -169.1374 131.1051 10.9323 -106.7112 17.4358 -102.7371 139.6195 -108.5369 131.2903 13.6469 -52.837 66.7523 -173.2193 66.4274 -173.9833 -53.9549 -173.7918 -54.2025 65.826 8.5804 127.7718 -113.9959 129.7132 -111.0955 7.1369 -111.8792 7.3122 125.5445 -19.4531 159.8211 103.2998 -77.426 -141.3047 37.9695 -50.1028 -173.075 68.5167 134.2171 11.245 -107.1633 0.6072 -178.6124 175.9689 -3.2507 59.3235 -115.9413 -175.6022 9.1331 -58.144 126.5912 81.1078 -42.5249 -157.5425 -40.0118 -163.6444 81.3379 -159.5493 76.818 -38.1996 65.4642 -174.445 -53.923 -177.6347 -57.544 62.9781 -57.6509 62.4399 -177.0381 55.1467 -66.4747 177.2754 177.3544 55.733 -60.5169 -66.8392 171.5394 55.2895 -62.5745 112.8126 58.9781 -125.6349 176.3843 -8.2286 4.0833 -177.9943 -170.8641 7.0583 57.6616 -62.8027 179.8921 -178.7114 60.8244 -56.4809 -63.9141 175.6216 58.3164 138.8327 -43.4905 -99.3166 78.3602 16.1812 -166.142 -168.4952 13.8598 13.4299 -164.2151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 16086 LenP2D= 51592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.50D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00235 0.00298 0.00404 0.00447 0.00569 0.00593 0.00629 0.00707 0.00969 0.01086 0.01108 0.01190 0.01614 0.01801 0.01949 0.02030 0.02116 0.02703 0.02760 0.02925 0.03204 0.03356 0.03632 0.04028 0.04231 0.04342 0.04386 0.04639 0.04796 0.04885 0.05007 0.05014 0.05101 0.05239 0.05271 0.05335 0.05404 0.05476 0.05549 0.05609 0.05644 0.05665 0.05688 0.05729 0.05883 0.06009 0.06110 0.06232 0.06403 0.07057 0.07301 0.07532 0.07997 0.08033 0.08372 0.08501 0.08561 0.08616 0.08973 0.09200 0.09384 0.09745 0.09991 0.10602 0.11332 0.11951 0.12495 0.13866 0.14768 0.15398 0.15539 0.15947 0.15966 0.15996 0.16000 0.16000 0.16000 0.16004 0.16021 0.16069 0.16110 0.16164 0.16258 0.16847 0.18788 0.19211 0.19857 0.21635 0.22345 0.22854 0.24875 0.25181 0.25706 0.26241 0.26628 0.26955 0.27428 0.27605 0.27901 0.28079 0.28218 0.28475 0.28865 0.28879 0.28984 0.29793 0.30399 0.30916 0.31474 0.31512 0.31579 0.31620 0.32592 0.32695 0.32721 0.32756 0.32779 0.32801 0.32822 0.32836 0.32937 0.33043 0.33252 0.33292 0.33555 0.33650 0.33713 0.33752 0.34000 0.34077 0.34169 0.34202 0.34209 0.34285 0.34353 0.34536 0.34771 0.34810 0.39260 0.52513 0.54008 0.54640 0.86542 RFO step: Lambda=-2.36287212D-07. 1 2 0.00088374 0.00000045 0.00000038 0.00000023 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 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 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 2.80220 1.87208 2.39924 2.94480 2.97076 2.92074 2.93638 2.91551 2.93800 2.10059 2.91464 2.94062 2.10322 2.96739 2.91872 2.95904 2.08714 2.09222 2.08806 2.09015 2.87987 2.09633 2.09464 2.94111 2.57764 2.90857 2.93999 2.96251 2.94236 2.09149 2.09507 2.08205 2.08660 2.08709 2.07387 2.85742 2.09170 2.08784 2.59279 2.08583 2.09372 2.08808 2.91404 2.08897 2.09426 2.08858 2.08987 2.08329 2.88835 2.09585 2.08649 2.79245 2.07477 1.89083 1.76671 1.88221 1.95487 2.04654 1.90958 1.90145 1.97032 1.82778 1.86707 2.04888 1.85405 1.88773 1.92712 1.92359 1.88717 1.96232 1.88969 1.87130 1.88732 1.95266 1.88583 1.79502 2.00280 1.94006 1.83191 1.95194 1.92622 1.95607 1.93228 1.86667 1.86288 1.89064 1.94418 1.93536 1.95381 1.87673 1.94120 1.93745 1.92703 1.89801 1.90884 1.84877 2.01960 2.11966 2.14248 1.86298 2.01173 1.89061 1.92019 1.92195 1.85601 1.97684 1.90972 1.89825 1.91385 1.88907 1.87314 1.91282 1.92752 1.95982 1.89657 1.87448 1.89088 2.19050 2.00933 2.08311 1.87703 1.90845 1.91877 1.94712 1.93510 1.87753 2.01221 2.14568 2.11810 1.93816 1.91780 1.95819 1.88294 1.89512 1.86882 1.99370 1.91973 1.87275 1.93308 1.88676 1.85097 1.90231 1.92749 1.97657 1.89027 1.87917 1.88567 1.93291 1.92784 1.95055 1.87843 1.89928 1.87233 2.16019 2.10050 2.01967 2.13456 2.12789 2.01877 -3.07770 1.24093 -0.90024 2.99342 0.74450 -1.25659 -1.13133 2.90294 0.90185 0.96071 -1.28820 2.99389 -2.79303 -0.72511 1.38412 1.44851 -2.76676 -0.65753 -0.72731 1.34061 -2.83335 0.81684 -1.29900 2.93930 2.79466 0.67882 -1.36607 -1.30864 2.85871 0.81382 2.98253 -1.21177 0.90080 1.03808 3.12697 -1.04365 -1.21990 0.86898 2.98155 0.81015 2.98860 -1.25430 2.93899 -1.16574 0.87454 -1.23074 0.94771 2.98800 -0.46719 -2.59206 1.61532 -2.66799 1.49032 -0.58549 1.51937 -0.60550 -2.68131 2.97016 -0.22755 0.81398 -2.38373 -1.25012 1.83535 -2.99093 1.15128 -0.88984 -0.83278 -2.97375 1.26831 1.24213 -0.89885 -2.93997 2.47061 0.38566 -1.67500 0.44908 -1.63586 2.58666 -1.70258 2.49566 0.43500 -0.95135 1.13049 -3.07578 1.15551 -3.04584 -0.96893 -3.10019 -1.01836 1.05856 0.00599 2.06174 -2.12554 2.12817 -2.09927 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0.00033 0.00023 0.00046 0.00017 0.00041 -0.00060 -0.00015 -0.00086 -0.00041 0.00002 0.00032 -0.00001 0.00013 0.00043 0.00010 0.00021 0.00051 0.00019 -0.00016 -0.00028 -0.00013 -0.00026 -0.00025 -0.00037 0.00050 0.00062 0.00008 0.00020 -0.00011 0.00016 -0.00002 -0.00005 0.00025 -0.00025 -0.00010 -0.00004 -0.00001 -0.00009 0.00015 -0.00001 -0.00004 0.00004 0.00012 0.00008 -0.00001 -0.00005 -0.00002 0.00005 0.00016 -0.00002 -0.00005 0.00017 0.00009 -0.00011 0.00003 -0.00013 -0.00017 -0.00001 0.00004 -0.00003 0.00004 0.00008 -0.00001 0.00008 0.00003 -0.00002 -0.00003 -0.00001 0.00005 -0.00002 -0.00015 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00005 0.00004 0.00013 0.00003 0.00014 0.00041 -0.00011 0.00040 -0.00006 -0.00041 -0.00015 0.00003 0.00028 -0.00003 0.00023 -0.00023 -0.00031 -0.00018 0.00000 0.00002 -0.00011 0.00008 0.00021 -0.00020 0.00005 -0.00001 -0.00004 0.00009 0.00010 0.00008 0.00003 -0.00005 0.00003 0.00000 -0.00009 0.00021 -0.00004 -0.00010 -0.00010 0.00001 0.00000 -0.00008 -0.00002 -0.00003 0.00013 -0.00018 0.00019 -0.00016 -0.00009 0.00024 -0.00032 0.00019 -0.00012 -0.00007 0.00024 0.00009 0.00020 0.00002 -0.00019 -0.00003 -0.00007 0.00007 0.00008 -0.00018 0.00014 0.00015 0.00013 -0.00030 0.00006 -0.00001 -0.00005 0.00006 0.00012 -0.00002 -0.00014 -0.00015 0.00014 0.00003 0.00001 -0.00002 -0.00011 -0.00011 0.00021 0.00000 0.00007 -0.00006 0.00005 -0.00002 -0.00011 0.00012 -0.00010 0.00005 -0.00007 -0.00010 0.00004 0.00007 0.00003 0.00004 -0.00003 0.00014 0.00011 -0.00030 -0.00007 0.00013 0.00007 -0.00012 0.00008 0.00015 -0.00004 -0.00014 -0.00165 -0.00151 -0.00167 -0.00057 -0.00109 -0.00085 -0.00047 -0.00100 -0.00076 -0.00048 -0.00101 -0.00077 0.00087 0.00081 0.00097 0.00075 0.00070 0.00085 0.00136 0.00131 0.00146 0.00010 0.00001 -0.00019 0.00051 0.00041 0.00021 -0.00023 -0.00033 -0.00053 -0.00065 -0.00053 -0.00095 -0.00113 -0.00101 -0.00143 -0.00064 -0.00052 -0.00094 0.00032 0.00005 0.00031 0.00093 0.00066 0.00092 0.00049 0.00022 0.00048 0.00104 0.00093 0.00106 0.00060 0.00049 0.00063 0.00100 0.00089 0.00102 0.00025 0.00003 0.00046 0.00024 0.00022 0.00000 0.00052 0.00041 0.00043 0.00021 0.00010 0.00012 0.00038 0.00026 0.00028 -0.00044 -0.00042 -0.00035 -0.00020 -0.00019 -0.00011 -0.00035 -0.00033 -0.00025 0.00058 0.00043 0.00042 0.00037 0.00023 0.00022 0.00046 0.00031 0.00030 -0.00055 -0.00053 -0.00058 -0.00045 -0.00042 -0.00047 -0.00054 -0.00051 -0.00056 0.00016 -0.00033 0.00017 -0.00032 0.00037 -0.00013 -0.00081 -0.00061 -0.00076 -0.00058 -0.00037 -0.00053 -0.00025 0.00026 -0.00050 0.00001 0.00054 0.00033 0.00052 0.00031 0.00074 0.00052 -0.00046 -0.00064 -0.00063 -0.00012 -0.00031 -0.00030 -0.00043 -0.00061 -0.00061 0.00029 0.00028 0.00028 -0.00003 -0.00004 -0.00004 0.00008 0.00006 0.00006 -0.00051 -0.00045 -0.00068 -0.00037 -0.00031 -0.00053 -0.00035 -0.00029 -0.00051 0.00008 0.00029 0.00018 0.00039 0.00016 0.00037 -0.00062 -0.00017 -0.00085 -0.00040 0.00018 0.00049 0.00015 0.00029 0.00060 0.00026 0.00036 0.00067 0.00033 0.00019 -0.00034 0.00016 -0.00038 0.00012 -0.00042 0.00008 0.00061 -0.00034 0.00018 2.80209 1.87224 2.39922 2.94474 2.97101 2.92049 2.93627 2.91548 2.93799 2.10050 2.91479 2.94061 2.10318 2.96743 2.91883 2.95912 2.08712 2.09216 2.08803 2.09020 2.88002 2.09631 2.09459 2.94128 2.57773 2.90846 2.94002 2.96238 2.94219 2.09147 2.09512 2.08202 2.08664 2.08717 2.07386 2.85749 2.09173 2.08783 2.59276 2.08582 2.09378 2.08806 2.91390 2.08897 2.09425 2.08861 2.08989 2.08328 2.88833 2.09580 2.08654 2.79258 2.07480 1.89097 1.76712 1.88210 1.95527 2.04647 1.90917 1.90131 1.97034 1.82807 1.86704 2.04911 1.85382 1.88742 1.92694 1.92359 1.88719 1.96221 1.88977 1.87151 1.88712 1.95270 1.88583 1.79498 2.00289 1.94017 1.83199 1.95197 1.92617 1.95611 1.93229 1.86658 1.86309 1.89060 1.94408 1.93526 1.95382 1.87673 1.94112 1.93743 1.92700 1.89813 1.90867 1.84895 2.01944 2.11957 2.14272 1.86266 2.01192 1.89049 1.92012 1.92219 1.85610 1.97705 1.90974 1.89806 1.91382 1.88900 1.87320 1.91290 1.92734 1.95995 1.89672 1.87462 1.89058 2.19056 2.00932 2.08306 1.87708 1.90857 1.91875 1.94699 1.93495 1.87767 2.01224 2.14569 2.11808 1.93804 1.91769 1.95839 1.88294 1.89519 1.86877 1.99375 1.91971 1.87264 1.93320 1.88666 1.85103 1.90223 1.92739 1.97661 1.89035 1.87920 1.88571 1.93288 1.92798 1.95067 1.87813 1.89922 1.87246 2.16025 2.10038 2.01975 2.13472 2.12785 2.01863 -3.07934 1.23942 -0.90190 2.99285 0.74341 -1.25745 -1.13180 2.90194 0.90109 0.96023 -1.28921 2.99312 -2.79216 -0.72430 1.38509 1.44926 -2.76606 -0.65668 -0.72595 1.34191 -2.83189 0.81694 -1.29900 2.93910 2.79517 0.67923 -1.36585 -1.30887 2.85838 0.81329 2.98188 -1.21230 0.89985 1.03696 3.12596 -1.04508 -1.22054 0.86846 2.98061 0.81047 2.98865 -1.25398 2.93992 -1.16509 0.87547 -1.23025 0.94793 2.98848 -0.46615 -2.59114 1.61637 -2.66739 1.49081 -0.58486 1.52037 -0.60461 -2.68029 2.97040 -0.22752 0.81443 -2.38349 -1.24991 1.83535 -2.99040 1.15169 -0.88941 -0.83256 -2.97365 1.26843 1.24251 -0.89858 -2.93969 2.47016 0.38524 -1.67535 0.44887 -1.63605 2.58655 -1.70293 2.49534 0.43475 -0.95077 1.13092 -3.07536 1.15588 -3.04561 -0.96871 -3.09973 -1.01805 1.05886 0.00544 2.06121 -2.12612 2.12772 -2.09969 -0.00384 -2.07299 -0.01722 2.07864 -0.28649 2.83060 1.85229 -1.31381 -2.41930 0.69779 -0.87311 -3.01087 1.19612 2.32564 0.18788 -1.88832 -0.02976 3.13728 3.05146 -0.06468 1.03705 -1.97749 -3.05180 0.21684 -1.01135 2.25729 1.34596 -0.84045 -2.84637 -0.76076 -2.94718 1.33009 -2.84205 1.25472 -0.75120 1.22706 -2.98157 -0.86415 -3.02506 -0.95050 1.16691 -0.94512 1.12943 -3.03634 0.93874 -1.17828 3.04712 3.07757 0.96055 -1.09724 -1.16739 2.99878 0.94099 -1.08327 1.93347 1.00952 -2.25692 3.10177 -0.16468 0.11357 -3.11196 -2.89346 0.16419 0.98064 -1.09840 3.10136 -3.12327 1.08088 -1.00255 -1.10233 3.10181 1.01838 2.58000 -0.62819 -1.59432 1.48069 0.42926 -2.77892 -3.10439 0.10350 0.11760 -2.95769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000016 0.004941 0.000884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.831226e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 6 44 22 4 6 9 13 5 7 23 10 12 24 8 17 8 25 26 27 28 14 29 30 11 14 16 18 19 15 31 32 33 34 35 36 16 37 38 21 39 40 41 20 42 43 45 46 47 22 48 49 22 50 1.4829 0.9907 1.2696 1.5583 1.5721 1.5456 1.5539 1.5428 1.5547 1.1116 1.5424 1.5561 1.113 1.5703 1.5445 1.5659 1.1045 1.1072 1.105 1.1061 1.524 1.1093 1.1084 1.5564 1.364 1.5391 1.5558 1.5677 1.557 1.1068 1.1087 1.1018 1.1042 1.1044 1.0974 1.5121 1.1069 1.1048 1.372 1.1038 1.108 1.105 1.542 1.1054 1.1082 1.1052 1.1059 1.1024 1.5284 1.1091 1.1041 1.4777 1.0979 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 6 4 4 4 6 6 9 3 3 3 5 5 7 4 4 4 10 10 12 1 1 1 3 3 8 4 4 4 8 8 25 6 6 6 7 7 27 3 3 3 14 14 29 5 5 11 10 10 10 16 16 18 5 5 5 15 15 31 3 3 3 33 33 34 9 9 10 12 12 12 16 16 37 11 11 15 6 6 6 39 39 40 11 11 11 20 20 42 11 11 11 45 45 46 18 18 18 22 22 48 16 16 22 2 2 20 1 3 3 3 3 3 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 11 11 11 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 44 6 9 13 9 13 13 5 7 23 7 23 23 10 12 24 12 24 24 3 8 17 8 17 17 8 25 26 25 26 26 7 27 28 27 28 28 14 29 30 29 30 30 11 14 14 16 18 19 18 19 19 15 31 32 31 32 32 33 34 35 34 35 35 10 36 36 16 37 38 37 38 38 15 21 21 39 40 41 40 41 41 20 42 43 42 43 43 45 46 47 46 47 47 22 48 49 48 49 49 22 50 50 20 21 21 108.3363 101.2248 107.8427 112.0059 117.2579 109.4112 108.9453 112.891 104.7242 106.9751 117.3924 106.2292 108.1592 110.4158 110.2135 108.1266 112.4326 108.2711 107.2176 108.1357 111.879 108.0504 102.847 114.7522 111.1574 104.9609 111.8382 110.3645 112.0746 110.7117 106.9525 106.735 108.3259 111.3935 110.8878 111.9451 107.5285 111.2223 111.0077 110.4105 108.7478 109.3687 105.9266 115.7147 121.4476 122.7552 106.7409 115.2636 108.324 110.0188 110.1195 106.3414 113.2648 109.4188 108.7619 109.6554 108.2357 107.3229 109.5965 110.4385 112.2893 108.6656 107.4001 108.3393 125.5065 115.1262 119.3534 107.5457 109.3462 109.9372 111.562 110.8732 107.5745 115.2909 122.9384 121.3581 111.0482 109.882 112.1957 107.8847 108.5822 107.0757 114.2308 109.9924 107.3007 110.7572 108.1033 106.053 108.9942 110.4372 113.2493 108.3046 107.6683 108.041 110.7477 110.4571 111.7585 107.6262 108.821 107.2764 123.7696 120.3496 115.7183 122.3015 121.9191 115.6672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 44 44 44 6 6 6 9 9 9 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 9 9 9 3 3 3 7 7 7 23 23 23 3 3 3 5 5 5 23 23 23 4 4 12 12 24 24 4 4 4 10 10 10 24 24 24 1 1 1 3 3 3 17 17 17 1 1 1 3 3 3 8 8 8 4 4 4 25 25 25 26 26 26 3 3 29 29 30 30 5 5 5 14 14 14 5 5 11 11 10 10 18 18 19 19 10 10 10 16 16 16 19 19 19 10 10 10 16 16 16 18 18 18 5 5 5 31 31 31 32 32 32 12 12 37 37 38 38 11 11 15 15 11 11 11 42 42 42 43 43 43 18 18 48 48 49 49 16 16 50 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 6 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 3 8 17 5 7 23 5 7 23 5 7 23 1 8 17 1 8 17 1 8 17 14 29 30 14 29 30 14 29 30 33 34 35 33 34 35 33 34 35 10 12 24 10 12 24 10 12 24 8 25 26 8 25 26 8 25 26 11 14 11 14 11 14 15 31 32 15 31 32 15 31 32 7 27 28 7 27 28 7 27 28 39 40 41 39 40 41 39 40 41 6 27 28 6 27 28 6 27 28 10 36 10 36 10 36 16 18 19 16 18 19 9 36 9 36 15 21 15 21 15 21 20 42 43 20 42 43 20 42 43 45 46 47 45 46 47 45 46 47 16 37 38 16 37 38 16 37 38 11 21 11 21 11 21 22 50 22 50 22 48 49 22 48 49 22 48 49 2 21 2 21 2 21 2 20 2 -176.339 71.1003 -51.5797 171.5102 42.6567 -71.9974 -64.8202 166.3263 51.6721 55.0449 -73.8086 171.5372 -160.0286 -41.5459 79.3043 82.9934 -158.5239 -37.6737 -41.6717 76.811 -162.3388 46.8014 -74.4274 168.4092 160.1223 38.8934 -78.2699 -74.9793 163.7918 46.6285 170.8866 -69.4293 51.612 59.4778 179.1619 -59.7968 -69.8952 49.7889 170.8302 46.4182 171.2342 -71.8659 168.3918 -66.7922 50.1077 -70.5161 54.2999 171.1998 -26.7679 -148.5143 92.5509 -152.8648 85.3889 -33.546 87.0535 -34.6928 -153.6277 170.1775 -13.0376 46.6373 -136.5778 -71.6268 105.1581 -171.3675 65.9638 -50.9842 -47.7145 -170.3833 72.6688 71.1686 -51.5001 -168.4481 141.5552 22.097 -95.9705 25.7304 -93.7279 148.2046 -97.5507 142.991 24.9236 -54.5082 64.7721 -176.2294 66.2058 -174.5139 -55.5154 -177.6281 -58.3478 60.6508 0.3432 118.129 -121.7844 121.935 -120.2792 -0.1926 -118.7429 -0.9571 119.1295 -16.4238 162.2005 106.1185 -75.2572 -138.6369 39.9874 -49.9793 -172.4751 68.5761 133.2822 10.7864 -108.1624 -1.6907 179.7383 174.8646 -3.7064 59.3878 -113.3207 -174.8853 12.4062 -57.9884 129.303 77.1442 -48.1176 -163.0485 -43.5816 -168.8434 76.2256 -162.8131 71.9251 -43.0058 70.2888 -170.8472 -49.5283 -173.3216 -54.4576 66.8614 -54.1559 64.7081 -173.973 53.8154 -67.4845 174.6257 176.3529 55.053 -62.8369 -66.8664 171.8337 53.9439 -62.0715 110.7631 57.8309 -129.3345 177.709 -9.4564 6.5429 -178.2925 -165.7343 9.4303 56.176 -62.9618 177.6861 -178.967 61.8952 -57.4569 -63.1799 177.6822 58.3301 147.8119 -35.9727 -91.3567 84.8587 24.5881 -159.1966 -177.8733 5.8955 6.7578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 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2.917048 2.533639 1.542360 4.401584 3.965148 4.903147 2.568592 0.000000 6.866050 4.301065 4.448732 3.955647 2.623785 5.950008 5.261242 6.356614 4.005293 1.556370 0.000000 6.244956 5.689048 3.943997 2.541815 1.556109 4.952208 3.204004 4.676953 4.376807 2.575281 3.028160 0.000000 2.747915 8.525123 1.553863 2.580206 3.043130 2.551379 3.091638 3.067541 2.522457 3.358587 4.657705 4.534652 0.000000 4.711229 5.623909 2.533094 2.821825 2.536664 3.954991 4.339146 4.871630 1.523961 1.364031 2.565171 3.736895 3.140844 0.000000 7.566062 4.912115 5.164086 3.943334 2.599966 6.355982 4.691034 6.165366 5.341733 2.991686 2.577575 1.557029 5.537009 4.315669 0.000000 7.689010 3.660101 5.214993 4.289096 2.931282 6.559972 5.418350 6.725389 4.949920 2.484206 1.539149 2.475934 5.647012 3.647170 1.512081 0.000000 2.450250 8.855681 2.624907 3.141461 4.601184 1.544518 3.397101 2.569443 3.060961 4.983467 6.514405 5.460043 3.938735 4.385198 6.885493 6.968479 0.000000 7.638536 3.664759 5.356158 5.143116 4.017061 6.849613 6.576953 7.513003 4.494819 2.628595 1.555775 4.459303 5.598585 2.979334 3.920828 2.535523 7.248609 0.000000 7.247758 5.514666 4.970762 4.594750 3.166226 6.507722 5.654604 6.758432 4.804025 2.532610 1.567692 3.679304 4.681709 3.516205 3.053628 2.546886 7.363833 2.500112 0.000000 8.149148 2.453989 5.905790 5.594078 4.676819 7.245038 7.077014 7.983193 4.869548 3.349126 2.601454 4.858412 6.492353 3.487461 4.391985 2.914913 7.321814 1.542045 3.898449 0.000000 8.663003 2.404043 6.215950 5.290398 4.108462 7.485272 6.459893 7.732830 5.744381 3.518238 2.558905 3.474984 6.823283 4.429579 2.515576 1.372045 7.661051 2.848631 3.690201 2.544864 0.000000 8.997346 1.269623 6.638847 5.978487 4.949123 7.916777 7.322846 8.424595 5.832260 3.966489 3.034394 4.634819 7.308831 4.481514 3.890077 2.513973 7.942301 2.526651 4.300701 1.528449 1.477699 0.000000 4.124509 6.641712 2.162273 1.111582 2.138813 2.699228 2.174855 2.924839 2.628222 2.814017 4.184329 2.677717 3.508897 2.954324 4.090653 4.306160 2.824867 5.217506 5.134575 5.353418 5.062313 5.646097 0.000000 5.099893 6.879846 2.908737 2.165058 1.112976 4.170273 2.816789 4.011922 3.615520 2.166552 2.955730 2.164598 2.781047 3.144763 2.906430 3.421536 5.208056 4.409218 2.907320 5.345112 4.739100 5.653243 3.054191 0.000000 4.608032 8.416661 3.396347 2.216869 3.139974 3.294998 1.104466 2.229717 4.593633 4.520695 5.700045 3.168373 4.178927 5.011177 4.682646 5.563071 3.792865 7.043044 6.210258 7.384481 6.474937 7.424672 2.394022 3.461445 0.000000 4.230778 8.776494 2.990873 2.200216 2.757781 3.261528 1.107153 2.214486 4.401326 4.177261 5.303145 3.304377 3.071379 4.737023 4.612007 5.492403 4.379768 6.718801 5.389908 7.417677 6.663208 7.639572 3.063519 2.488126 1.777279 0.000000 2.534036 10.303732 2.966283 3.218547 4.416410 2.185812 2.215083 1.104953 4.461660 5.460530 6.862036 5.320595 3.019737 5.445637 6.726255 7.340786 3.422626 8.046738 7.034266 8.678264 8.449795 9.178344 3.882898 4.287261 2.969659 2.351442 0.000000 3.103420 10.037648 3.389774 3.255617 4.697294 2.226257 2.229302 1.106062 4.670304 5.760718 7.209963 5.272554 4.153932 5.713831 6.813018 7.432780 2.617597 8.355749 7.716829 8.686197 8.341698 9.038857 3.405199 4.947116 2.394287 2.963089 1.783387 0.000000 3.574072 6.804437 2.201994 2.882373 3.630681 2.804576 4.142858 4.098225 1.109330 3.182385 4.568638 4.700753 3.485253 2.154015 5.734071 5.300325 2.595911 4.934203 5.601206 4.967589 5.886914 5.859275 2.560131 4.392820 4.722071 4.926610 4.857094 4.665790 0.000000 3.209417 7.583170 2.193717 3.479222 3.980540 3.078271 4.647449 4.453758 1.108435 3.357400 4.645670 5.390629 2.660715 2.161370 6.266653 5.781172 3.537180 4.915306 5.268794 5.378392 6.573636 6.523155 3.701233 4.353229 5.512701 5.132947 4.852108 5.266127 1.770330 0.000000 6.381621 6.678908 4.309379 2.827043 2.188973 5.091492 2.907527 4.469266 5.055040 3.517062 4.015913 1.106768 4.785867 4.630967 2.192844 3.442843 5.692297 5.502321 4.396785 5.958791 4.422056 5.670311 3.093867 2.432384 2.673015 2.816421 5.022644 4.976243 5.396475 6.052821 0.000000 6.354713 5.318741 4.122956 2.695611 2.181830 4.958866 3.437632 4.789076 4.382072 2.915318 3.465381 1.108664 5.038314 3.843100 2.175738 2.750122 5.145008 4.676766 4.454557 4.722781 3.369162 4.396890 2.356228 3.073453 3.191526 3.847241 5.608613 5.215292 4.438008 5.466656 1.784597 0.000000 2.369105 9.262578 2.185586 3.523165 4.095484 2.773943 3.966581 3.554332 2.837746 4.201836 5.475033 5.606380 1.101773 3.694190 6.588671 6.585629 4.105313 6.220205 5.472335 7.102784 7.716496 8.065331 4.328805 3.860056 5.056127 3.998914 3.350549 4.565716 3.745134 2.542678 5.877767 6.050452 0.000000 3.793185 7.931736 2.198178 2.911143 2.790305 3.521053 3.688759 4.012505 2.685933 2.803775 3.867882 4.309399 1.104180 2.749706 5.033846 5.007119 4.782237 4.770558 3.703538 5.835176 6.220573 6.685330 3.839255 2.379875 4.713906 3.529274 4.010673 5.104555 3.769477 2.811185 4.696620 4.938959 1.792154 0.000000 3.021636 9.175580 2.221731 2.799026 3.281211 2.818574 2.748808 2.752264 3.500630 3.994885 5.211648 4.597229 1.104440 4.057328 5.651589 6.034434 4.331954 6.333863 5.058097 7.277767 7.284607 7.947665 3.844086 2.774392 3.836099 2.417223 2.411002 3.841159 4.374523 3.736560 4.591693 5.209677 1.778050 1.790647 0.000000 5.450506 5.308372 3.505527 3.912578 3.534071 4.853576 5.433519 5.899183 2.224216 2.128980 2.767543 4.607539 3.983056 1.097444 4.933740 3.968972 5.151806 2.562294 3.743297 2.972388 4.532797 4.243745 3.947706 4.086152 6.090721 5.822010 6.452387 6.723971 2.658105 2.458995 5.576761 4.660358 4.349064 3.480145 4.970469 0.000000 7.789152 5.685957 5.453379 4.338530 2.904164 6.693548 4.924802 6.403368 5.770162 3.383537 2.847592 2.188925 5.520370 4.746987 1.106879 2.177559 7.431654 4.245084 2.706989 5.018491 3.300507 4.632672 4.731389 2.773793 5.029121 4.594620 6.797178 7.135548 6.329953 6.600692 2.490294 3.087465 6.569640 4.918499 5.508761 5.367447 0.000000 8.423140 4.902556 6.063684 4.723784 3.545889 7.134993 5.317962 6.833866 6.256034 3.996431 3.527558 2.195039 6.540845 5.268893 1.104839 2.167380 7.537379 4.699753 4.042387 4.926764 2.629687 4.097883 4.713966 3.901711 5.093713 5.276069 7.446833 7.356989 6.526483 7.229873 2.548433 2.470162 7.606444 6.101665 6.599334 5.854594 1.784479 0.000000 2.669169 8.750500 2.944184 3.747932 5.052851 2.197368 4.309026 3.536778 2.846710 5.106807 6.600433 6.020356 4.210298 4.243022 7.333234 7.192992 1.103776 7.109318 7.518321 7.103054 7.801046 7.879230 3.388975 5.700150 4.780551 5.245625 4.281435 3.689837 2.191173 3.084977 6.412637 5.675780 4.190765 4.959102 4.821815 4.809802 7.910967 8.032423 0.000000 2.736650 9.854852 3.569166 4.017178 5.534668 2.185641 3.908132 2.796295 4.140363 6.045912 7.578270 6.298219 4.725422 5.487830 7.780831 7.970630 1.107951 8.349991 8.389561 8.402183 8.655878 8.974737 3.719880 6.078810 4.166426 4.867388 3.531439 2.443875 3.674319 4.519397 6.392263 5.960498 4.796425 5.667004 4.953741 6.252565 8.312487 8.373436 1.788017 0.000000 3.431662 8.134169 2.880296 2.859327 4.245353 2.212672 3.216019 2.849020 3.215965 4.684382 6.141776 4.837957 4.363807 4.263046 6.264350 6.377757 1.104964 6.912041 7.134691 6.837780 6.959557 7.285450 2.197370 5.017975 3.347721 4.298339 3.884639 2.796381 2.599781 3.955175 5.095152 4.350741 4.757510 5.067120 4.734088 5.059712 6.925733 6.804656 1.793481 1.779737 0.000000 7.225070 4.551741 5.132713 5.248096 4.301136 6.626805 6.712100 7.456487 4.125578 2.803088 2.195089 5.067537 5.242783 2.714240 4.752601 3.488974 7.076104 1.105436 2.830588 2.192752 3.920102 3.491841 5.404390 4.609287 7.317577 6.860995 7.917846 8.350173 4.652625 4.308954 6.081918 5.319034 5.694694 4.394609 6.087389 2.029163 4.991244 5.630945 6.818490 8.182069 6.897395 0.000000 8.596583 3.756779 6.309622 6.044603 4.778505 7.835880 7.403139 8.417203 5.533201 3.528478 2.161968 5.074053 6.392248 4.018090 4.232357 2.881178 8.310737 1.108236 2.543013 2.160587 3.069226 2.772810 6.188473 5.009086 7.853264 7.427779 8.891050 9.287303 6.027624 5.902633 6.055818 5.395143 7.018002 5.469483 7.054144 3.596787 4.377155 4.920993 8.197269 9.408578 7.971856 1.768534 0.000000 0.990662 10.836442 3.337089 4.418308 5.786554 2.025975 4.223265 2.789766 4.143254 6.239650 7.771923 6.947131 3.700696 5.595085 8.337815 8.518441 2.547831 8.549831 8.197929 8.979792 9.453225 9.790866 4.700574 5.941808 4.950069 4.770067 2.758202 3.023800 4.227949 4.059860 7.006160 6.977541 3.312095 4.766081 3.836216 6.324737 8.595789 9.138028 2.813018 2.412100 3.599254 8.154536 9.529053 0.000000 7.023696 6.111510 4.934778 4.906538 3.670775 6.491917 6.005597 6.908559 4.651227 2.841481 2.192502 4.510605 4.429950 3.446074 4.096813 3.495298 7.418968 2.662266 1.105231 4.184959 4.554361 4.907313 5.520259 3.330390 6.709440 5.739005 7.090508 7.929887 5.549389 4.886104 5.220674 5.255058 5.040832 3.356119 4.917189 3.507641 3.759356 5.118118 7.463603 8.452908 7.340355 2.544652 2.721350 8.004094 0.000000 8.352563 5.372241 6.061132 5.593613 4.104901 7.590514 6.606710 7.787648 5.853449 3.499858 2.211667 4.314547 5.772771 4.494755 3.316032 2.754651 8.410715 2.774976 1.105911 4.098692 3.660850 4.273675 6.071222 3.851451 7.074849 6.296732 8.063466 8.722320 6.598626 6.312569 4.992459 5.067055 6.553784 4.781972 6.100009 4.589419 2.855494 4.112501 8.563424 9.438637 8.122695 3.279419 2.364271 9.300633 1.792300 0.000000 6.940406 6.280208 4.728463 4.221187 2.795164 6.181586 5.030362 6.201518 4.912104 2.734416 2.244421 3.277325 4.308422 3.851021 2.824005 2.894251 7.173715 3.495566 1.102432 4.795171 4.198692 5.060090 4.915549 2.219566 5.581944 4.599138 6.387015 7.161983 5.761150 5.441864 3.758894 4.236294 5.193873 3.408499 4.455996 4.337497 2.208548 3.831896 7.475396 8.131281 6.965040 3.808846 3.619263 7.863458 1.782274 1.787052 0.000000 7.411098 2.964480 5.268773 5.026873 4.384320 6.485788 6.539859 7.318555 4.137180 3.090791 2.889254 4.671449 6.060799 2.944461 4.559640 3.238729 6.404866 2.191674 4.351392 1.109077 2.985061 2.143087 4.643172 5.202556 6.835347 7.023293 8.083399 7.954429 4.053754 4.692789 5.772299 4.366694 6.630143 5.563603 6.896252 2.473728 5.308327 5.118456 6.133392 7.469313 5.907572 2.554488 3.089991 8.187191 4.595066 4.780202 5.118464 0.000000 8.891425 2.602634 6.762407 6.592988 5.725667 8.084036 8.102974 8.930469 5.588771 4.328471 3.560748 5.961839 7.306430 4.269670 5.447352 3.947939 8.102014 2.204381 4.680704 1.104125 3.441318 2.155024 6.337562 6.356242 8.440714 8.455470 9.613567 9.636342 5.642521 5.943286 7.061727 5.810292 7.813710 6.622743 8.155029 3.533622 6.023843 5.942508 7.765581 9.180409 7.665164 2.543587 2.509415 9.718252 4.810133 4.765339 5.665316 1.782269 0.000000 9.380316 2.629723 6.951488 5.858388 4.735173 8.117548 6.869198 8.217667 6.601112 4.413958 3.556812 3.771725 7.621991 5.380001 2.741385 2.147144 8.224228 3.938112 4.554850 3.521391 1.097921 2.190226 5.553847 5.365129 6.715552 7.070757 8.968840 8.731329 6.667525 7.497563 4.553244 3.550672 8.566446 7.082312 7.988992 5.560811 3.559727 2.386047 8.447272 9.157232 7.426379 5.016050 4.061700 10.122015 5.503349 4.422161 4.916398 3.896123 4.322981 0.000000 0.5939173 0.1664227 0.1589057 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= 267 267 268 268 269 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 16047 LenP2D= 51360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.93D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 267 267 267 268 268 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -927.575005797745 -927.763569448091 -0.188563650346 -928.004237273247 -0.240667825156 -925.555716142426 2.448521130822 -927.801296963136 -2.245580820710 -928.075210360960 -0.273913397824 -928.088059749079 -0.012849388119 -928.088548835690 -0.000489086611 -928.088767425525 -0.000218589835 -928.088770000911 -0.000002575387 -928.089367019644 -0.000597018733 -928.089367750776 -0.000000731132 -928.089367879912 -0.000000129136 -928.089368402374 -0.000000522462 -928.089368430845 -0.000000028471 -928.089368433442 -0.000000002597 -928.089368433972 -0.000000000531 -928.089368434017 -0.000000000045 -928.089368434015 0.000000000001 -928.089368434 19 9.242229768087e+02 -6.077278398354e+03 2.266048764342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01327663e+00 5.67663865e-01 2.39469446e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007327410 -0.015710987 0.021138832 0.071118352 -0.009574151 -0.040365971 0.000206048 0.001854820 -0.013124445 0.000321359 -0.003445592 0.004899242 -0.007260297 0.000973782 -0.002808242 0.000376138 0.004018005 -0.001389549 0.003574588 0.008610886 -0.002164777 -0.003018101 0.005109598 -0.001016178 -0.010816898 -0.003580407 -0.000984873 0.007499975 0.011414208 0.001496330 0.009496991 -0.008270099 0.002487384 -0.004546316 0.006185937 -0.000206519 -0.002119477 -0.000864506 0.005393282 -0.006377350 -0.018219432 -0.003694344 0.007700472 0.010751873 0.000193673 -0.014242230 0.009576893 0.014040899 0.007148296 -0.003209084 -0.003250156 -0.003095762 -0.003054189 0.006796278 -0.002515493 0.005703483 0.005273345 -0.002281653 -0.012133188 -0.001880850 0.019175010 -0.007187320 -0.013052247 -0.059511511 0.005143532 0.031905522 -0.000349204 -0.000341213 0.005087013 -0.001159221 0.000795014 -0.005734978 0.001024416 0.002442376 -0.001458368 0.001560460 0.000187467 0.002753795 0.000076531 -0.001675738 0.001252593 -0.001221961 -0.000505828 -0.004495400 -0.000661237 0.000177742 -0.000989657 0.001054273 -0.000602836 0.000595080 -0.000907034 0.000581664 0.001044938 0.000821008 -0.002023063 0.000753923 0.000065431 -0.000740639 -0.001106680 0.007333714 0.000404186 0.001754666 -0.002866401 0.006021718 0.002203189 0.004213412 -0.000513228 0.000110427 -0.002810240 -0.000895625 -0.000501156 0.000656626 -0.003058721 -0.000991862 0.001394200 -0.004542108 0.001349426 -0.007663738 0.003424956 -0.001819362 0.003983917 0.002054608 -0.004877122 0.001894782 0.002472548 0.001316644 -0.000842187 0.002246735 -0.001573801 -0.012815421 -0.000265282 -0.008017681 -0.002000124 -0.005781108 0.001661732 0.006624330 0.001370406 0.001090357 -0.002472987 0.003423150 0.002068902 -0.000979930 0.002387433 0.000639236 0.001862047 0.003158437 -0.000628487 0.000679806 0.005702887 -0.001174003 0.071118352 0.010305234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -928.104024875089 -928.104054155644 -0.000029280555 -928.104051833655 0.000002321990 -928.104054667324 -0.000002833669 -928.104054795088 -0.000000127764 -928.104054801043 -0.000000005955 -928.104054802959 -0.000000001915 -928.104054803134 -0.000000000176 -928.104054803126 0.000000000009 -928.104054803 9 9.232277719555e+02 -6.039995470644e+03 2.247939600444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755287 -18.735330 -9.971448 -9.957762 -9.931314 -9.930455 -9.910542 -9.910421 -9.908680 -9.907660 -9.905657 -9.900745 -9.900133 -9.899687 -9.898419 -9.896007 -9.895112 -9.894998 -9.894407 -9.893267 -9.892278 -9.871120 -0.926979 -0.924293 -0.798466 -0.776553 -0.729516 -0.724345 -0.696664 -0.686646 -0.664945 -0.659178 -0.640537 -0.617516 -0.599033 -0.579178 -0.576362 -0.557318 -0.541717 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22.532628 22.565999 22.592410 22.601378 22.608289 22.626051 22.634544 22.662763 22.664590 22.669625 22.682267 22.693475 22.712776 22.727131 22.744475 22.763447 22.769366 22.786452 41.570858 41.578166 29.117474 29.117309 15.956689 15.960790 15.958000 15.954858 15.955545 15.955931 15.958036 15.955915 15.957082 15.956840 15.956456 15.952997 15.954986 15.957576 15.955295 15.955841 15.955900 15.956719 15.955316 15.955549 2.621949 2.488209 1.340223 1.383785 1.404676 1.460500 1.444702 1.487415 1.465787 1.504242 1.464366 1.390549 1.537386 1.459530 1.374784 1.357755 1.386701 1.382042 1.549205 1.419571 1.207899 1.096562 1.179900 1.186888 1.081725 1.144752 1.130571 1.169855 1.172471 1.171282 1.258041 1.194561 1.150972 1.293102 1.124990 1.200895 1.158897 1.290499 1.567205 1.228960 1.239929 1.267061 1.252742 1.232341 1.289512 1.268594 1.404370 1.264677 1.513034 1.535126 1.400338 1.421076 1.415385 1.407608 1.660273 1.475681 1.446511 2.205335 1.293032 2.326754 1.822505 1.437502 1.697028 1.380846 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0.09280 -0.01407 0.08989 -0.05813 0.04934 -0.02231 -0.01494 0.00625 -0.02930 -0.07737 0.05549 -0.00758 0.03691 -0.07556 0.14537 -0.01748 -0.00177 -0.00274 -0.00436 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13235 0.85940 0.94430 0.92531 0.99709 1.26019 1.17849 0.23711 0.49284 0.43418 1.13255 0.85914 0.97660 0.86616 1.01439 1.34195 1.00473 0.27904 0.45147 0.30969 1.17437 0.81386 0.71894 0.54644 0.84873 0.86198 0.86050 -0.04021 -0.04794 -0.10394 1.17433 0.81393 0.71673 0.60851 0.86776 0.85654 0.89151 0.05656 0.04743 0.13369 1.17429 0.81386 0.71667 0.64737 0.87290 0.86507 0.89334 0.05691 0.08817 0.12666 1.17455 0.81378 0.74109 0.51495 0.80522 0.83605 0.83267 0.05778 -0.00317 0.01565 1.17429 0.81418 0.72051 0.64223 0.84390 0.89017 0.92195 0.09388 0.16545 0.28219 1.17431 0.81413 0.72078 0.64952 0.87895 0.84575 0.92864 0.17177 0.07904 0.21852 1.17425 0.81406 0.71848 0.71102 0.86187 0.89829 0.91982 0.09439 0.14865 0.22204 1.17445 0.81379 0.74430 0.45209 0.85628 0.91189 0.78241 -0.12912 -0.15495 0.17068 1.17434 0.81377 0.71533 0.64202 0.86387 0.86898 0.85168 0.01377 -0.02273 -0.00478 1.17431 0.81411 0.72267 0.64594 0.85119 0.90053 0.89707 0.06731 0.19867 0.18034 1.17421 0.81422 0.71996 0.73521 0.93157 0.92720 0.85775 0.22204 0.27511 0.15492 1.17440 0.81397 0.73972 0.61921 0.88744 0.93390 0.77222 0.09511 0.13442 0.26267 1.17423 0.81412 0.71796 0.72253 0.87486 0.88397 0.92633 0.15895 0.13297 0.23812 1.17453 0.81377 0.76152 0.41294 0.82529 0.88312 0.81461 -0.01501 -0.18346 -0.02258 1.17424 0.81423 0.72455 0.71156 0.91454 0.92304 0.87697 0.25869 0.24746 0.16563 1.17428 0.81416 0.71907 0.67298 0.90066 0.88474 0.87772 0.20749 0.15678 0.11947 1.17427 0.81420 0.72381 0.72653 0.92543 0.92253 0.85107 0.24750 0.23561 0.15246 1.17424 0.81413 0.72231 0.66536 0.91902 0.89631 0.87297 0.18752 0.17065 0.10581 1.17438 0.81395 0.74558 0.61584 0.86155 0.90652 0.85567 0.17666 0.20264 0.21142 1.17465 0.81389 0.79338 0.34919 0.78332 0.92563 0.74707 0.08377 0.04208 0.10600 0.51782 0.24717 0.51484 0.25050 0.51710 0.26011 0.51531 0.26182 0.51177 0.24989 0.51551 0.28803 0.51234 0.25583 0.51123 0.25890 0.51587 0.25442 0.51310 0.26516 0.50816 0.23103 0.51235 0.26310 0.51429 0.26810 0.51885 0.26482 0.51278 0.26486 0.51358 0.25388 0.51006 0.24600 0.51060 0.27778 0.51082 0.25825 0.51501 0.27236 0.51316 0.26356 0.49016 0.17831 0.51001 0.26029 0.51021 0.26186 0.51497 0.26096 0.50691 0.25325 0.50900 0.25474 0.51104 0.23722 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.461246 -0.235719 0.367268 -0.166982 -0.255228 0.211433 -0.548766 -0.481393 -0.562868 0.378183 0.083751 -0.452143 -0.812193 -0.433075 -0.644044 0.535262 -0.810909 -0.527351 -0.773409 -0.528329 -0.564208 0.181015 0.235003 0.234661 0.222787 0.222871 0.238342 0.196461 0.231834 0.229865 0.229715 0.221749 0.260813 0.224544 0.217613 0.216331 0.222356 0.232540 0.243936 0.211616 0.230929 0.212634 0.223274 0.331537 0.229699 0.227927 0.224072 0.239839 0.236265 0.251737 0.00000 -1.94652919e+00 7.66707925e-01 4.80750252e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9476 1.9488 1.2219 5.4561 -155.5513 -128.4942 -137.0043 3.1844 22.8837 -1.2966 -15.2014 11.8557 3.3457 3.1844 22.8837 -1.2966 -212.2895 -2.8467 2.6050 21.0416 30.8761 38.9701 -17.0060 7.2084 -1.5398 -27.0209 -7569.6632 -1516.4442 -1199.4883 199.6789 579.1451 2.1567 -18.6218 25.1229 -28.1873 -1443.3761 -1514.9443 -448.4885 -52.7659 -4.4439 29.9190 0 -928.1040548 7.71E-9 3.34E-5 -11.3018723,8.8144556,2.4874168,2.3675317,17.0134817,-0.9639559 C01 [X(C20H28O2)] -1.9465292 0.7667079 0.4807503 @ 0.000113763 -0.000014676 0.000001288 0.000001596 0.000016522 -0.000001652 0.000157929 0.000029705 -0.000005721 0.000034981 -0.000040063 0.000071659 -0.000031758 0.000046447 -0.000018161 -0.000096894 -0.000042890 0.000043088 0.000010880 0.000013280 -0.000071840 -0.000021786 0.000007554 0.000019627 -0.000094492 0.000011809 -0.000015333 0.000011677 -0.000002608 -0.000012856 0.000078166 0.000049140 0.000063250 0.000050319 0.000014996 0.000028118 -0.000086442 -0.000091450 -0.000044488 -0.000020710 -0.000013134 -0.000007479 -0.000054744 0.000062074 -0.000014948 -0.000020793 -0.000053365 -0.000003913 0.000039307 -0.000036003 -0.000047965 0.000027971 -0.000010974 -0.000026777 -0.000046518 0.000012929 -0.000003662 -0.000029249 -0.000024915 0.000045938 -0.000024472 -0.000012030 -0.000009507 0.000024718 -0.000044816 0.000045479 0.000002548 0.000016247 0.000021370 -0.000006422 -0.000007222 -0.000003456 -0.000007587 -0.000006527 0.000013885 0.000007275 -0.000012886 -0.000019648 0.000015172 -0.000001420 -0.000025121 -0.000006738 -0.000015821 -0.000022422 0.000001435 0.000010299 0.000008081 0.000020327 0.000030476 0.000012232 0.000007055 -0.000005453 0.000005905 0.000001502 -0.000019689 -0.000006534 0.000007865 0.000010802 -0.000014710 0.000018913 0.000024685 -0.000001745 0.000018921 0.000014545 0.000020232 -0.000006321 0.000012671 0.000006306 0.000002222 -0.000010768 0.000013244 -0.000003336 -0.000023305 -0.000016496 -0.000010752 0.000008258 0.000009878 -0.000003909 -0.000000628 -0.000007190 -0.000019599 -0.000015573 -0.000006735 0.000010104 0.000017150 0.000015503 0.000007400 0.000017306 -0.000007803 -0.000094154 0.000007189 -0.000025372 -0.000003684 0.000001554 -0.000006618 0.000000014 0.000007489 -0.000008294 -0.000000116 -0.000003807 -0.000008304 0.000020398 0.000043266 -0.000000117 0.000012694 0.000008987 0.000010568 -0.000014678 0.000014642 0.000009218 272.21279999999985 AuxInfo=1/0/N:19,13,17,15,12,20,14,7,18,9,8,21,16,22,5,10,4,11,3,6,2,1/CRV:7.3,12.3,13.3,14.3,16.3,21.1/rA:50OO1CCCCCCCC3CCCC3CC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s4;s6s7;s3;s5;s10;s5;s3;s9s10;s12;s11s15;s6;s11;s11;s18;s16;s2s20s21;s4;s5;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s14;s15;s15;s17;s17;s17;s18;s18;s1;s19;s19;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000220507 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:19,13,17,15,12,20,14,7,18,9,8,21,16,22,5,10,4,11,3,6,2,1/CRV:7.3,12.3,13.3,14.3,16.3,21.1/rA:50OO1CCCCCCCC3CCCC3CC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s4;s6s7;s3;s5;s10;s5;s3;s9s10;s12;s11s15;s6;s11;s11;s18;s16;s2s20s21;s4;s5;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s14;s15;s15;s17;s17;s17;s18;s18;s1;s19;s19;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17445.inp" -scrdir="/scratch/" chk=000220507-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 000220507 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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| 0.000520 0.000101 0.053833 0.013383 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.367930e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1940.7240499486 276 640 276 82 82 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:19,13,17,15,12,20,14,7,18,9,8,21,16,22,5,10,4,11,3,6,2,1/CRV:7.3,12.3,13.3,14.3,16.3,21.1/rA:50OO1CCCCCCCC3CCCC3CC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s4;s6s7;s3;s5;s10;s5;s3;s9s10;s12;s11s15;s6;s11;s11;s18;s16;s2s20s21;s4;s5;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s14;s15;s15;s17;s17;s17;s18;s18;s1;s19;s19;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.081670 0.000000 2.474159 7.772587 0.000000 3.719201 7.088300 1.558319 0.000000 4.979844 6.136164 2.584383 1.542824 0.000000 1.482862 8.975445 1.572058 2.419392 3.847950 0.000000 3.741455 8.406106 2.465175 1.554722 2.646626 2.516679 0.000000 2.529834 9.496984 2.456601 2.475082 3.869848 1.570274 1.565855 0.000000 3.304096 6.906367 1.545589 2.508618 3.054977 2.661926 3.822996 3.880535 0.000000 5.354387 5.198506 2.917048 2.533640 1.542360 4.401584 3.965148 4.903147 2.568593 0.000000 6.866050 4.301065 4.448731 3.955647 2.623785 5.950008 5.261242 6.356613 4.005294 1.556369 0.000000 6.244956 5.689048 3.943997 2.541815 1.556109 4.952207 3.204005 4.676953 4.376807 2.575281 3.028160 0.000000 2.747916 8.525123 1.553863 2.580206 3.043130 2.551379 3.091638 3.067541 2.522457 3.358587 4.657705 4.534652 0.000000 4.711228 5.623909 2.533093 2.821825 2.536664 3.954990 4.339146 4.871630 1.523961 1.364031 2.565171 3.736895 3.140845 0.000000 7.566062 4.912115 5.164086 3.943334 2.599966 6.355982 4.691034 6.165365 5.341734 2.991686 2.577575 1.557029 5.537009 4.315669 0.000000 7.689011 3.660101 5.214993 4.289096 2.931282 6.559971 5.418350 6.725388 4.949920 2.484205 1.539149 2.475934 5.647012 3.647170 1.512081 0.000000 2.450250 8.855680 2.624907 3.141460 4.601183 1.544517 3.397101 2.569443 3.060961 4.983467 6.514405 5.460043 3.938735 4.385197 6.885492 6.968478 0.000000 7.638536 3.664759 5.356158 5.143116 4.017061 6.849612 6.576953 7.513003 4.494819 2.628595 1.555776 4.459303 5.598586 2.979334 3.920828 2.535523 7.248608 0.000000 7.247758 5.514665 4.970761 4.594750 3.166226 6.507721 5.654604 6.758431 4.804025 2.532609 1.567691 3.679304 4.681709 3.516205 3.053628 2.546885 7.363833 2.500112 0.000000 8.149148 2.453989 5.905789 5.594078 4.676819 7.245037 7.077014 7.983193 4.869548 3.349125 2.601454 4.858411 6.492353 3.487461 4.391985 2.914913 7.321814 1.542044 3.898448 0.000000 8.663004 2.404043 6.215950 5.290398 4.108462 7.485272 6.459893 7.732830 5.744382 3.518238 2.558906 3.474985 6.823283 4.429579 2.515576 1.372046 7.661050 2.848631 3.690202 2.544864 0.000000 8.997346 1.269623 6.638846 5.978487 4.949123 7.916777 7.322846 8.424595 5.832260 3.966488 3.034394 4.634819 7.308831 4.481514 3.890077 2.513973 7.942300 2.526650 4.300701 1.528449 1.477698 0.000000 4.124509 6.641712 2.162273 1.111582 2.138813 2.699228 2.174855 2.924839 2.628222 2.814018 4.184329 2.677717 3.508898 2.954324 4.090653 4.306160 2.824867 5.217506 5.134575 5.353418 5.062313 5.646097 0.000000 5.099893 6.879846 2.908737 2.165058 1.112976 4.170273 2.816789 4.011921 3.615521 2.166552 2.955730 2.164598 2.781046 3.144764 2.906431 3.421536 5.208055 4.409218 2.907321 5.345112 4.739101 5.653243 3.054192 0.000000 4.608033 8.416660 3.396348 2.216869 3.139974 3.294998 1.104466 2.229717 4.593634 4.520695 5.700044 3.168372 4.178927 5.011177 4.682646 5.563071 3.792865 7.043043 6.210258 7.384481 6.474937 7.424672 2.394022 3.461445 0.000000 4.230779 8.776493 2.990873 2.200216 2.757782 3.261528 1.107153 2.214486 4.401327 4.177262 5.303145 3.304376 3.071379 4.737024 4.612006 5.492403 4.379768 6.718801 5.389908 7.417677 6.663208 7.639572 3.063519 2.488126 1.777280 0.000000 2.534036 10.303732 2.966283 3.218547 4.416410 2.185812 2.215083 1.104953 4.461660 5.460531 6.862036 5.320595 3.019738 5.445637 6.726255 7.340786 3.422626 8.046738 7.034266 8.678264 8.449795 9.178343 3.882899 4.287261 2.969659 2.351443 0.000000 3.103421 10.037648 3.389776 3.255617 4.697295 2.226257 2.229301 1.106063 4.670304 5.760719 7.209964 5.272554 4.153933 5.713831 6.813018 7.432780 2.617597 8.355750 7.716829 8.686197 8.341698 9.038857 3.405200 4.947116 2.394288 2.963090 1.783387 0.000000 3.574072 6.804437 2.201994 2.882373 3.630681 2.804576 4.142858 4.098225 1.109329 3.182386 4.568638 4.700753 3.485254 2.154015 5.734071 5.300325 2.595911 4.934203 5.601206 4.967589 5.886914 5.859275 2.560131 4.392821 4.722071 4.926610 4.857094 4.665790 0.000000 3.209417 7.583169 2.193717 3.479222 3.980540 3.078271 4.647449 4.453758 1.108434 3.357400 4.645670 5.390629 2.660716 2.161369 6.266652 5.781172 3.537180 4.915305 5.268793 5.378392 6.573636 6.523154 3.701233 4.353229 5.512701 5.132948 4.852109 5.266128 1.770330 0.000000 6.381621 6.678908 4.309379 2.827043 2.188974 5.091492 2.907528 4.469265 5.055040 3.517062 4.015913 1.106768 4.785867 4.630967 2.192843 3.442842 5.692296 5.502321 4.396784 5.958791 4.422056 5.670311 3.093867 2.432384 2.673015 2.816421 5.022644 4.976244 5.396475 6.052821 0.000000 6.354713 5.318741 4.122956 2.695612 2.181830 4.958866 3.437633 4.789076 4.382073 2.915318 3.465380 1.108663 5.038314 3.843100 2.175737 2.750121 5.145008 4.676765 4.454556 4.722781 3.369162 4.396890 2.356228 3.073453 3.191526 3.847241 5.608613 5.215292 4.438008 5.466656 1.784596 0.000000 2.369105 9.262577 2.185586 3.523164 4.095483 2.773943 3.966580 3.554332 2.837745 4.201836 5.475032 5.606380 1.101772 3.694190 6.588671 6.585628 4.105313 6.220205 5.472335 7.102783 7.716496 8.065330 4.328805 3.860055 5.056127 3.998914 3.350550 4.565716 3.745134 2.542678 5.877766 6.050452 0.000000 3.793185 7.931736 2.198178 2.911143 2.790305 3.521053 3.688759 4.012504 2.685934 2.803776 3.867882 4.309399 1.104180 2.749707 5.033846 5.007119 4.782237 4.770559 3.703538 5.835177 6.220574 6.685330 3.839256 2.379875 4.713906 3.529274 4.010673 5.104555 3.769478 2.811186 4.696620 4.938959 1.792154 0.000000 3.021636 9.175579 2.221731 2.799025 3.281211 2.818574 2.748808 2.752263 3.500630 3.994885 5.211647 4.597229 1.104439 4.057327 5.651588 6.034433 4.331954 6.333863 5.058097 7.277767 7.284607 7.947664 3.844086 2.774391 3.836099 2.417224 2.411003 3.841159 4.374523 3.736560 4.591693 5.209677 1.778050 1.790646 0.000000 5.450506 5.308372 3.505527 3.912578 3.534071 4.853575 5.433519 5.899183 2.224217 2.128980 2.767543 4.607539 3.983056 1.097444 4.933740 3.968972 5.151806 2.562293 3.743297 2.972388 4.532797 4.243744 3.947706 4.086152 6.090720 5.822010 6.452387 6.723972 2.658105 2.458995 5.576760 4.660357 4.349064 3.480145 4.970469 0.000000 7.789153 5.685957 5.453379 4.338530 2.904164 6.693548 4.924802 6.403367 5.770163 3.383537 2.847592 2.188925 5.520371 4.746989 1.106879 2.177559 7.431654 4.245085 2.706989 5.018491 3.300508 4.632672 4.731389 2.773794 5.029120 4.594620 6.797179 7.135549 6.329954 6.600692 2.490294 3.087464 6.569640 4.918500 5.508762 5.367447 0.000000 8.423140 4.902556 6.063684 4.723785 3.545889 7.134993 5.317962 6.833866 6.256035 3.996431 3.527558 2.195039 6.540845 5.268894 1.104839 2.167380 7.537379 4.699753 4.042387 4.926764 2.629687 4.097883 4.713965 3.901712 5.093712 5.276069 7.446833 7.356989 6.526483 7.229872 2.548433 2.470161 7.606443 6.101665 6.599334 5.854593 1.784479 0.000000 2.669169 8.750500 2.944184 3.747932 5.052851 2.197368 4.309026 3.536779 2.846709 5.106807 6.600433 6.020356 4.210299 4.243021 7.333233 7.192992 1.103777 7.109317 7.518320 7.103053 7.801046 7.879230 3.388975 5.700150 4.780551 5.245625 4.281435 3.689838 2.191172 3.084976 6.412637 5.675780 4.190765 4.959102 4.821815 4.809801 7.910967 8.032423 0.000000 2.736651 9.854851 3.569167 4.017177 5.534668 2.185640 3.908132 2.796296 4.140363 6.045912 7.578270 6.298219 4.725422 5.487830 7.780831 7.970631 1.107951 8.349991 8.389561 8.402183 8.655878 8.974737 3.719880 6.078810 4.166426 4.867389 3.531439 2.443875 3.674319 4.519397 6.392263 5.960498 4.796425 5.667004 4.953741 6.252565 8.312487 8.373436 1.788018 0.000000 3.431662 8.134169 2.880296 2.859326 4.245353 2.212671 3.216018 2.849020 3.215965 4.684382 6.141777 4.837957 4.363807 4.263046 6.264350 6.377757 1.104963 6.912041 7.134690 6.837780 6.959557 7.285450 2.197370 5.017975 3.347720 4.298339 3.884638 2.796380 2.599782 3.955174 5.095151 4.350742 4.757509 5.067120 4.734087 5.059712 6.925733 6.804656 1.793482 1.779737 0.000000 7.225070 4.551740 5.132712 5.248096 4.301135 6.626804 6.712099 7.456486 4.125578 2.803087 2.195089 5.067537 5.242783 2.714240 4.752600 3.488973 7.076103 1.105436 2.830587 2.192752 3.920102 3.491840 5.404390 4.609286 7.317576 6.860995 7.917846 8.350173 4.652624 4.308953 6.081917 5.319033 5.694694 4.394609 6.087389 2.029162 4.991244 5.630944 6.818489 8.182068 6.897395 0.000000 8.596584 3.756778 6.309622 6.044604 4.778505 7.835880 7.403139 8.417202 5.533202 3.528478 2.161969 5.074053 6.392249 4.018091 4.232356 2.881177 8.310737 1.108236 2.543013 2.160587 3.069226 2.772809 6.188473 5.009087 7.853264 7.427779 8.891050 9.287304 6.027625 5.902633 6.055817 5.395142 7.018002 5.469483 7.054145 3.596787 4.377155 4.920993 8.197269 9.408578 7.971857 1.768535 0.000000 0.990662 10.836442 3.337089 4.418307 5.786554 2.025975 4.223264 2.789767 4.143254 6.239650 7.771923 6.947131 3.700696 5.595085 8.337815 8.518441 2.547831 8.549831 8.197929 8.979792 9.453225 9.790866 4.700574 5.941808 4.950069 4.770067 2.758202 3.023801 4.227949 4.059861 7.006160 6.977541 3.312096 4.766081 3.836216 6.324738 8.595789 9.138028 2.813019 2.412100 3.599253 8.154535 9.529054 0.000000 7.023696 6.111509 4.934778 4.906538 3.670775 6.491917 6.005597 6.908559 4.651227 2.841481 2.192501 4.510605 4.429950 3.446074 4.096813 3.495298 7.418968 2.662266 1.105231 4.184958 4.554361 4.907313 5.520260 3.330390 6.709440 5.739005 7.090508 7.929888 5.549390 4.886104 5.220673 5.255058 5.040832 3.356120 4.917189 3.507641 3.759356 5.118118 7.463603 8.452908 7.340355 2.544652 2.721350 8.004095 0.000000 8.352564 5.372241 6.061132 5.593613 4.104901 7.590514 6.606711 7.787647 5.853450 3.499858 2.211667 4.314547 5.772771 4.494756 3.316033 2.754652 8.410715 2.774976 1.105912 4.098692 3.660851 4.273675 6.071223 3.851452 7.074850 6.296732 8.063466 8.722320 6.598626 6.312569 4.992460 5.067055 6.553783 4.781973 6.100009 4.589419 2.855495 4.112502 8.563424 9.438637 8.122696 3.279418 2.364271 9.300634 1.792300 0.000000 6.940407 6.280207 4.728463 4.221188 2.795164 6.181587 5.030363 6.201518 4.912105 2.734416 2.244421 3.277325 4.308422 3.851021 2.824005 2.894251 7.173715 3.495566 1.102432 4.795170 4.198692 5.060089 4.915550 2.219566 5.581944 4.599138 6.387016 7.161984 5.761150 5.441864 3.758894 4.236294 5.193873 3.408499 4.455996 4.337497 2.208549 3.831897 7.475396 8.131281 6.965040 3.808846 3.619263 7.863458 1.782274 1.787052 0.000000 7.411098 2.964479 5.268773 5.026874 4.384321 6.485788 6.539860 7.318555 4.137180 3.090791 2.889254 4.671450 6.060800 2.944462 4.559640 3.238730 6.404867 2.191674 4.351391 1.109076 2.985061 2.143087 4.643172 5.202557 6.835348 7.023293 8.083400 7.954430 4.053754 4.692789 5.772299 4.366695 6.630143 5.563604 6.896252 2.473728 5.308328 5.118456 6.133392 7.469313 5.907573 2.554487 3.089990 8.187192 4.595066 4.780202 5.118464 0.000000 8.891425 2.602633 6.762407 6.592989 5.725667 8.084036 8.102974 8.930469 5.588772 4.328471 3.560748 5.961839 7.306431 4.269671 5.447352 3.947939 8.102015 2.204381 4.680704 1.104125 3.441317 2.155023 6.337563 6.356242 8.440714 8.455470 9.613568 9.636343 5.642522 5.943286 7.061726 5.810292 7.813710 6.622743 8.155029 3.533622 6.023844 5.942508 7.765581 9.180410 7.665164 2.543588 2.509415 9.718253 4.810132 4.765339 5.665315 1.782269 0.000000 9.380317 2.629723 6.951488 5.858388 4.735173 8.117547 6.869198 8.217666 6.601112 4.413958 3.556812 3.771725 7.621990 5.380001 2.741384 2.147144 8.224228 3.938113 4.554850 3.521391 1.097921 2.190227 5.553847 5.365129 6.715552 7.070757 8.968840 8.731329 6.667525 7.497563 4.553243 3.550671 8.566445 7.082312 7.988992 5.560811 3.559726 2.386046 8.447272 9.157233 7.426379 5.016050 4.061700 10.122015 5.503348 4.422161 4.916398 3.896123 4.322981 0.000000 C20H28O2 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 0 272.21279999999985 AuxInfo=1/0/N:19,13,17,15,12,20,14,7,18,9,8,21,16,22,5,10,4,11,3,6,2,1/CRV:7.3,12.3,13.3,14.3,16.3,21.1/rA:50OO1CCCCCCCC3CCCC3CC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s4;s6s7;s3;s5;s10;s5;s3;s9s10;s12;s11s15;s6;s11;s11;s18;s16;s2s20s21;s4;s5;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s14;s15;s15;s17;s17;s17;s18;s18;s1;s19;s19;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5939173 0.1664228 0.1589058 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= 17766 NPrTT= 88956 LenC2= 16047 LenP2D= 51360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.93D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 267 267 268 269 269 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -927.612645250032 -927.788467204082 -0.175821954050 -927.950854232921 -0.162387028839 -924.668458529641 3.282395703280 -927.752797866601 -3.084339336961 -928.091779667027 -0.338981800426 -928.102259009666 -0.010479342639 -928.103449671532 -0.001190661867 -928.103509823883 -0.000060152351 -928.103518036483 -0.000008212599 -928.104131076056 -0.000613039573 -928.104131969970 -0.000000893915 -928.104131690774 0.000000279196 -928.104132176877 -0.000000486103 -928.104132244965 -0.000000068088 -928.104132246819 -0.000000001854 -928.104132247223 -0.000000000404 -928.104132247192 0.000000000031 -928.104132247242 -0.000000000050 -928.104132247 19 9.232274544987e+02 -6.039994911799e+03 2.247939275104e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510433. IVT= 250954 IEndB= 250954 NGot= 939524096 MDV= 208640492 LenX= 208640492 LenY= 208563875 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= 38226 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741273967. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 3.40D+02 9.82D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.05D+02 3.61D+00. 150 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.14D-01 3.92D-02. 150 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 9.34D-05 6.51D-04. 70 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 7.22D-09 3.96D-06. 4 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 4.34D-13 3.70D-08. 1 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 6.09D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 675 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.502 -4.398 200.196 -11.818 2.506 179.575 409.423 -15.146 374.703 -54.271 22.361 334.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6972.500S Tue Dec 5 20:01:41 2017 -18.75528 -18.73533 -9.97145 -9.95777 -9.93133 -9.93045 -9.91056 -9.91044 -9.90869 -9.90766 -9.90566 -9.90075 -9.90015 -9.89968 -9.89842 -9.89601 -9.89511 -9.89500 -9.89441 -9.89326 -9.89228 -9.87113 -0.92698 -0.92429 -0.79847 -0.77656 -0.72952 -0.72435 -0.69667 -0.68665 -0.66495 -0.65918 -0.64054 -0.61752 -0.59903 -0.57918 -0.57636 -0.55732 -0.54172 -0.51127 -0.50837 -0.48411 -0.45906 -0.45679 -0.44037 -0.42817 -0.42023 -0.41468 -0.40872 -0.40687 -0.39675 -0.38998 -0.38261 -0.37508 -0.36687 -0.36197 -0.35968 -0.35775 -0.35341 -0.34633 -0.34252 -0.33808 -0.33550 -0.33320 -0.32454 -0.32380 -0.31924 -0.31412 -0.30502 -0.29771 -0.29175 -0.28976 -0.28518 -0.27973 -0.27442 -0.26661 -0.25821 -0.25247 -0.22504 -0.21533 -0.20748 -0.18284 -0.08200 -0.01924 0.02366 0.03637 0.06519 0.07149 0.07703 0.07943 0.08893 0.09834 0.09930 0.10547 0.10782 0.11216 0.11657 0.12135 0.12377 0.12992 0.13425 0.13484 0.13791 0.13965 0.14225 0.14503 0.14783 0.15312 0.15494 0.16015 0.16155 0.16881 0.17456 0.17738 0.18115 0.18515 0.19156 0.19438 0.19825 0.20209 0.20530 0.21043 0.21573 0.22056 0.22373 0.23202 0.23776 0.23898 0.24576 0.25267 0.25799 0.26382 0.26729 0.27013 0.27748 0.28086 0.28318 0.29530 0.29675 0.30217 0.31518 0.31896 0.32710 0.33088 0.33911 0.34663 0.35027 0.35761 0.35990 0.36058 0.36722 0.37116 0.37628 0.37874 0.39012 0.39517 0.40423 0.41180 0.41552 0.42353 0.43422 0.44167 0.44346 0.44979 0.45540 0.46232 0.47261 0.48555 0.49077 0.49803 0.50176 0.51331 0.52289 0.52942 0.53206 0.54369 0.54686 0.55727 0.56093 0.57488 0.58411 0.59058 0.59494 0.60980 0.61840 0.63217 0.63591 0.64273 0.65489 0.67804 0.68999 0.69573 0.72448 0.73247 0.74213 0.75767 0.78161 0.80958 0.81099 0.83793 0.84789 0.86121 0.87340 0.88721 0.89821 0.90923 0.92593 0.93357 0.94091 0.95496 0.96721 0.97828 0.98984 1.00149 1.01042 1.02273 1.03682 1.03760 1.04261 1.05415 1.06726 1.07509 1.08611 1.10135 1.10620 1.12176 1.13125 1.14240 1.15389 1.17385 1.17870 1.19222 1.19334 1.20727 1.20898 1.22492 1.22882 1.24960 1.25953 1.26398 1.29117 1.30530 1.32683 1.35099 1.36290 1.38524 1.42724 1.47423 1.51488 1.52022 1.55014 1.64919 1.70275 1.80779 22.37277 22.45945 22.53263 22.56599 22.59241 22.60138 22.60829 22.62605 22.63454 22.66276 22.66459 22.66962 22.68226 22.69347 22.71277 22.72712 22.74447 22.76344 22.76935 22.78644 41.57086 41.57817 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.461238 -0.235708 0.367339 -0.167373 -0.255348 0.211386 -0.548643 -0.481252 -0.562854 0.378351 0.083427 -0.452255 -0.812263 -0.433016 -0.644026 0.535398 -0.810864 -0.527186 -0.773372 -0.528303 -0.564280 0.180964 0.235089 0.234752 0.222784 0.222867 0.238308 0.196413 0.231843 0.229859 0.229747 0.221795 0.260842 0.224588 0.217610 0.216311 0.222320 0.232534 0.243954 0.211635 0.230922 0.212591 0.223279 0.331541 0.229721 0.227939 0.224051 0.239821 0.236272 0.251727 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C C C C C C C C C C C -0.129697 -0.235708 0.367339 0.067716 -0.020597 0.211386 -0.102992 -0.046531 -0.101152 0.378351 0.083427 -0.000712 -0.109222 -0.216705 -0.189172 0.535398 -0.124353 -0.091316 -0.091660 -0.052210 -0.312553 0.180964 0.00000 -1.94064973e+00 8.08720027e-01 4.33295540e-01 2.60501869e+02 -4.39755625e+00 2.00195984e+02 -1.18178729e+01 2.50632287e+00 1.79575388e+02 -8.9418 -5.1519 -0.0006 -0.0005 -0.0003 17.0274 37.5389 51.0606 81.9196 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.4187 50.9954 81.9156 107.2822 127.8024 141.2544 166.0874 184.5656 194.3947 217.9608 223.1906 235.1795 254.7769 268.4813 276.6796 282.3383 300.6561 309.3416 313.3569 333.7318 343.4967 364.3989 375.4048 377.4541 402.3766 408.8053 428.6718 455.4111 483.4867 496.4643 506.6597 536.5139 556.8851 565.2748 589.2033 599.1291 621.5066 652.5431 688.9497 715.5019 741.4745 769.4276 786.6571 803.3736 825.6762 844.9658 848.2579 875.2915 890.2588 902.7381 907.0764 920.6562 937.1470 943.5044 949.7892 968.6084 988.4779 991.0131 994.0955 1020.9551 1028.8257 1040.1810 1046.6158 1049.9183 1072.3293 1082.5528 1097.7899 1102.8181 1108.3339 1126.9937 1139.2108 1144.9995 1155.3154 1165.7633 1175.6936 1180.0550 1193.0405 1218.6780 1223.0061 1231.7371 1236.1252 1241.5003 1253.1074 1271.1077 1275.7409 1278.3815 1300.2140 1308.4316 1311.3158 1321.9970 1323.4043 1334.2609 1337.8927 1342.0763 1345.8239 1352.9456 1361.2097 1387.1498 1388.9001 1391.5312 1441.9607 1455.2269 1460.4399 1462.4650 1465.7480 1471.5336 1471.9525 1476.1324 1476.6934 1478.3632 1486.1877 1489.7461 1491.9308 1585.5847 1625.3631 1653.7265 2926.4223 2953.7250 2966.5398 2971.5017 2974.2204 2980.6257 2982.2020 2987.5220 2988.9882 2990.6383 2993.5528 3004.5540 3012.1468 3038.4834 3042.3040 3043.1304 3054.3689 3055.9448 3066.7813 3068.3793 3074.0974 3082.6361 3087.6442 3094.1370 3103.3399 3113.7731 3120.2254 3559.3776 6.2148 3.7778 4.4863 2.3923 3.7648 2.7212 2.9701 2.9033 2.6195 1.3027 2.0061 1.1991 2.9997 1.3399 2.3288 1.2037 2.5544 2.5674 2.4308 2.2824 2.5032 3.2923 2.6093 2.5768 2.8233 3.1061 3.5589 3.4213 3.9966 3.8344 3.2481 2.8983 2.7681 3.8606 2.6680 4.1031 4.4826 3.7004 2.8217 2.9529 2.5066 2.9382 1.7120 2.0070 1.5102 2.1951 2.5020 1.8503 1.4262 1.9273 2.2019 1.8484 1.8205 1.7699 2.1130 1.9451 1.6941 2.7551 2.4689 2.0135 1.9039 1.8121 1.5927 1.9029 3.1687 2.2512 1.8835 2.3789 2.4837 1.7213 1.9687 1.9075 1.9650 1.9027 1.7252 1.7958 1.2869 1.6122 1.7064 1.6279 2.0593 1.4403 1.6389 1.4562 1.8498 1.3971 1.4786 1.4556 1.4715 1.5034 1.5152 1.5286 1.7472 2.1114 1.4508 1.5589 1.5275 1.2120 1.2049 1.2161 1.0826 1.0813 1.0738 1.0868 1.0693 1.0821 1.0632 1.0546 1.0694 1.0727 1.0782 1.0681 1.0640 9.9268 7.7050 7.4639 1.0790 1.0828 1.0591 1.0392 1.0600 1.0392 1.0639 1.0601 1.0612 1.0595 1.0365 1.0631 1.0988 1.1003 1.0991 1.1010 1.1028 1.0968 1.0966 1.1037 1.1001 1.0990 1.0992 1.0978 1.0985 1.0892 1.0912 1.0658 0.0051 0.0058 0.0177 0.0162 0.0362 0.0320 0.0483 0.0583 0.0583 0.0365 0.0589 0.0391 0.1147 0.0569 0.1050 0.0565 0.1360 0.1448 0.1406 0.1498 0.1740 0.2576 0.2167 0.2163 0.2693 0.3058 0.3853 0.4181 0.5504 0.5568 0.4913 0.4915 0.5058 0.7268 0.5457 0.8678 1.0202 0.9284 0.7891 0.8907 0.8120 1.0249 0.6242 0.7632 0.6066 0.9234 1.0607 0.8352 0.6660 0.9254 1.0674 0.9231 0.9420 0.9283 1.1231 1.0752 0.9753 1.5942 1.4375 1.2366 1.1873 1.1552 1.0279 1.2359 2.1468 1.5544 1.3374 1.7047 1.7976 1.2881 1.5054 1.4734 1.5453 1.5235 1.4050 1.4734 1.0792 1.4107 1.5038 1.4552 1.8539 1.3079 1.5163 1.3862 1.7738 1.3453 1.4727 1.4682 1.4908 1.5481 1.5635 1.6034 1.8426 2.2406 1.5482 1.6812 1.6675 1.3741 1.3695 1.3874 1.3262 1.3491 1.3495 1.3695 1.3535 1.3805 1.3572 1.3539 1.3739 1.3813 1.4032 1.3966 1.3953 14.7041 11.9929 12.0266 5.4443 5.5658 5.4915 5.4064 5.5246 5.4394 5.5746 5.5748 5.5858 5.5833 5.4724 5.6545 5.8737 5.9851 5.9937 6.0073 6.0616 6.0349 6.0769 6.1223 6.1251 6.1529 6.1741 6.1922 6.2329 6.2221 6.2593 7.9557 2.3577 1.4374 0.8234 0.4624 2.2175 0.0385 1.5761 0.3903 2.3367 0.1624 0.7701 2.0825 2.5509 40.5268 9.4495 58.5167 13.8661 1.9599 1.0169 1.4147 1.2912 1.7601 6.1308 1.3710 9.2689 1.6555 0.8713 0.2964 3.6021 1.1977 11.1007 1.2856 1.7102 0.9471 1.4525 0.5475 2.4897 1.5919 8.7222 0.2541 7.5815 3.6678 4.0876 2.5218 6.4780 5.3238 6.8958 3.5270 24.2101 3.4432 16.0230 15.4998 14.0337 5.8464 5.9308 3.5036 11.1212 0.3600 1.3606 11.3315 2.3818 2.3775 92.7138 0.7098 6.6795 2.2477 4.6352 15.8382 4.8221 3.3311 1.9586 26.0717 2.6136 6.1264 17.7865 2.0125 14.9158 4.0544 26.5890 8.6877 5.3740 10.7986 12.7151 8.4214 25.0162 2.4044 1.0470 5.9408 5.4531 8.0838 2.5728 2.6157 4.6776 6.2010 1.9933 5.7503 1.5959 14.6930 50.1259 3.9241 13.1680 11.1810 5.7341 6.0774 3.8716 15.8200 4.0716 20.9435 6.9737 22.1663 4.9718 6.5930 6.8245 182.9617 177.0358 12.2904 5.8748 20.2967 24.7997 28.6953 38.7080 16.3289 5.2479 40.7657 14.3063 53.3367 24.5532 46.3139 17.7051 38.3858 22.4913 15.3499 31.7083 46.6143 23.5119 48.8499 30.5933 33.5426 24.3604 31.4573 12.9415 27.2903 10.6533 2.5805 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.03 0.13 0.29 0.07 0.25 -0.02 0.00 -0.02 -0.05 0.01 -0.03 -0.02 -0.02 -0.08 -0.07 0.03 0.07 -0.05 0.02 0.05 -0.06 0.04 0.12 -0.04 0.00 -0.10 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