Gaussian 09 GINC-KIMIK2019 CBGUSER 000063373 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 357.7078999999997 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11445.inp" -scrdir="/scratch/" chk=000063373.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000063373 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 25 25 26 27 22 15 6 7 11 13 14 15 13 17 8 28 29 9 30 31 10 32 33 10 34 35 36 37 12 38 39 13 40 41 18 19 16 17 20 21 22 23 24 42 25 43 26 44 27 45 46 47 27 48 26 49 50 51 1.7268 1.2289 1.4697 1.4696 1.4627 1.3969 1.4372 1.4111 1.2977 1.3982 1.5294 1.0979 1.0922 1.5296 1.0969 1.0982 1.5244 1.096 1.0976 1.5243 1.0975 1.0958 1.0954 1.0969 1.516 1.0938 1.0981 1.5151 1.0885 1.0978 1.3902 1.3905 1.4779 1.3948 1.3999 1.3999 1.3948 1.498 1.3949 1.0867 1.3941 1.0864 1.3955 1.0875 1.3949 1.0956 1.0926 1.0956 1.3948 1.0861 1.3928 1.0862 1.086 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 13 13 14 13 3 3 3 8 8 28 3 3 3 9 9 30 6 6 6 10 10 32 7 7 7 10 10 34 8 8 8 9 9 36 3 3 3 12 12 38 11 11 11 13 13 40 4 4 5 4 4 18 2 2 4 15 15 17 5 5 16 14 14 22 14 14 24 16 16 25 17 17 26 1 1 18 18 18 18 45 45 46 19 19 27 20 20 26 21 21 25 22 22 24 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 7 11 11 14 15 15 17 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 10 34 35 34 35 35 9 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 5 12 12 18 19 19 4 16 16 17 20 20 16 21 21 22 23 23 24 42 42 25 43 43 26 44 44 18 27 27 45 46 47 46 47 47 27 48 48 26 49 49 25 50 50 24 51 51 111.1912 110.4671 110.4733 122.1119 120.8375 117.0185 118.8739 111.141 111.0383 112.5573 109.7335 104.4686 107.6445 111.1528 109.8307 110.8464 108.0698 109.5398 107.2838 111.3412 109.7864 109.627 109.6143 109.4202 106.9494 111.3231 109.5519 109.7506 109.4606 109.708 106.9447 110.4601 110.1084 109.4894 110.1022 109.4879 107.1283 109.6561 110.9458 109.3908 111.9893 108.5409 106.2103 108.8898 114.5284 110.1232 107.8012 108.5161 106.8068 123.9611 120.202 115.7872 120.6989 118.6502 120.651 126.1875 118.2721 115.474 118.6615 120.634 120.6932 122.0945 118.9485 118.9462 119.6776 119.8278 120.4946 119.6698 120.9784 119.3499 119.7804 121.3986 118.8208 120.6076 120.1968 119.1952 121.4817 118.5201 119.9982 110.1324 114.611 110.0508 106.1833 109.1278 106.5254 119.9996 119.9872 120.0131 119.9891 120.0071 120.0037 119.9834 119.9833 120.0332 120.0038 120.9257 119.0705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 14 14 15 15 13 13 15 15 13 13 14 14 17 17 13 13 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 3 3 3 38 38 38 39 39 39 11 11 40 40 41 41 4 4 19 19 4 4 18 18 2 2 4 4 15 15 20 20 15 15 17 17 5 5 16 16 14 14 23 23 14 14 14 22 22 22 14 14 42 42 16 16 43 43 17 17 44 44 1 1 18 18 19 19 48 48 20 20 49 49 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 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 13 13 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 26 26 26 26 8 28 29 8 28 29 9 30 31 9 30 31 12 38 39 12 38 39 5 12 5 12 18 19 18 19 2 16 2 16 4 12 16 21 10 32 33 10 32 33 10 32 33 10 34 35 10 34 35 10 34 35 9 36 37 9 36 37 9 36 37 8 36 37 8 36 37 8 36 37 13 40 41 13 40 41 13 40 41 4 5 4 5 4 5 22 23 22 23 24 42 24 42 17 20 17 20 5 21 5 21 25 43 25 43 26 44 26 44 1 27 1 27 45 46 47 45 46 47 27 48 27 48 26 49 26 49 25 50 25 50 24 51 24 51 22 51 22 51 21 50 21 50 58.9528 -63.4996 175.7411 -178.0146 59.5329 -61.2263 -58.9621 -178.5057 63.1167 178.009 58.4653 -59.9123 61.3294 -62.8967 -179.7444 -175.2213 60.5526 -56.2951 174.3808 -8.2924 -3.4953 173.8315 92.0178 -87.9484 -90.0293 90.0046 178.8685 1.8986 0.8878 -176.082 1.9417 -175.4925 1.062 179.8514 -55.8006 -177.3728 65.4193 67.4034 -54.1687 -171.3767 -177.4378 60.9901 -56.2179 55.806 -65.4025 177.4601 176.3941 55.1857 -61.9517 -67.0284 171.7632 54.6258 52.3211 174.1405 -68.3262 173.9933 -64.1873 53.346 -69.0195 52.7999 170.3332 -52.3133 -174.1364 68.3349 68.9485 -52.8746 -170.4032 -173.9922 64.1847 -53.3439 179.4789 -59.7698 60.6074 -56.9053 63.8461 -175.7768 60.0297 -179.2189 -58.8417 92.4638 -89.9984 -32.3357 145.202 -147.6636 29.8741 -179.9649 -0.0001 0.0006 179.9654 179.9685 -0.5448 0.0023 179.489 -176.3625 2.4181 0.8608 179.6414 -2.4065 178.8042 178.8137 0.0243 -178.8094 1.0359 -0.0537 179.7916 -178.8588 0.9115 -0.0308 179.7395 -179.9681 0.0029 0.0674 -179.9617 -121.4104 -1.778 118.2374 58.5541 178.1865 -61.7982 -0.0087 179.9222 -179.5038 0.4271 0.0891 179.9968 -179.7602 0.1475 0.0668 179.9643 -179.7058 0.1917 179.9626 -0.0196 -0.0093 -179.9914 0.0122 179.9947 -179.9187 0.0638 -0.0957 -179.9932 179.9966 0.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 306 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 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 116078 LenC2= 19479 LenP2D= 59686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.81D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00162 0.00340 0.00402 0.00606 0.00636 0.00953 0.01030 0.01376 0.01553 0.01669 0.01733 0.01792 0.01817 0.02063 0.02111 0.02122 0.02128 0.02131 0.02144 0.02155 0.02159 0.02165 0.02166 0.02170 0.02180 0.02193 0.02224 0.02293 0.02336 0.02470 0.02762 0.03067 0.04087 0.04405 0.04515 0.04541 0.04569 0.04770 0.04986 0.05089 0.05595 0.05637 0.05695 0.05915 0.06128 0.06745 0.06875 0.07244 0.07936 0.08020 0.08066 0.08458 0.08935 0.08983 0.09119 0.09263 0.09382 0.11989 0.12385 0.12652 0.13121 0.14622 0.15249 0.15834 0.15913 0.15991 0.15999 0.16000 0.16001 0.16009 0.16075 0.16194 0.16694 0.18481 0.19463 0.21229 0.21410 0.22009 0.22113 0.22587 0.23501 0.24189 0.24485 0.24745 0.24960 0.24999 0.25009 0.25174 0.25613 0.25864 0.26969 0.28090 0.28481 0.28668 0.29211 0.29249 0.29415 0.30443 0.31553 0.32800 0.33356 0.33699 0.33917 0.33939 0.33972 0.33976 0.34009 0.34036 0.34076 0.34123 0.34147 0.34179 0.34199 0.34296 0.34603 0.34654 0.34811 0.35061 0.35117 0.35163 0.35184 0.35244 0.35255 0.35270 0.35284 0.35668 0.36132 0.38359 0.40204 0.40314 0.41808 0.42165 0.42885 0.43147 0.45131 0.45450 0.45663 0.46078 0.46215 0.46588 0.46613 0.46962 0.47468 0.49939 0.65825 0.89852 RFO step: Lambda=-5.69062274D-10. 1 2 0.00036995 0.00000008 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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 3.46135 2.38969 2.80767 2.81021 2.79478 2.67948 2.75664 2.72748 2.50483 2.65598 2.91500 2.12409 2.08813 2.91436 2.08988 2.12275 2.92067 2.09205 2.09204 2.92117 2.09209 2.09203 2.09072 2.09780 2.93917 2.11701 2.08846 2.86166 2.08240 2.08298 2.69295 2.66359 2.78287 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2.10528 2.08973 2.08818 2.07586 2.09502 2.11225 1.02468 -1.09534 3.13919 -3.03825 1.12491 -0.92374 -1.02866 -3.13977 1.08999 3.02919 0.91807 -1.13535 1.35132 -0.80451 -2.86502 -2.72090 1.40646 -0.65405 3.09833 -0.03148 -0.04565 3.10772 1.71522 -1.45528 -1.42412 1.68856 -3.09077 0.05511 0.04855 -3.08875 0.00340 3.13334 0.02406 -3.12672 -0.98214 -3.11612 1.12015 1.15215 -0.98183 -3.02875 -3.09029 1.05891 -0.98800 0.99045 -1.11054 3.12473 3.08243 0.98144 -1.06647 -1.15088 3.03131 0.98340 0.93863 3.07463 -1.15774 3.05830 -1.08888 0.96194 -1.15527 0.98073 3.03155 -0.94334 -3.07889 1.15323 1.14845 -0.98711 -3.03817 -3.06329 1.08434 -0.96672 3.09274 -1.02218 1.03566 -1.01469 1.15358 -3.07177 1.01328 -3.10164 -1.04380 1.76343 -1.36696 -0.39914 2.75365 -2.46815 0.68465 3.13131 0.01571 0.01984 -3.09577 -3.13350 -0.01414 -0.02178 3.09758 3.11825 -0.02240 -0.02788 3.11466 -0.01035 3.14046 3.13029 -0.00209 -3.13869 0.00125 0.00386 -3.13939 -3.13357 0.00650 -0.00089 3.13918 -3.13768 -0.00519 -0.02282 3.10967 -2.82340 -0.69844 1.37182 0.34630 2.47126 -1.74166 0.00809 3.13899 -3.11090 0.01999 -0.00264 3.13943 3.14066 -0.00045 0.00211 -3.14099 -3.13790 0.00220 3.12533 -0.00567 -0.00739 -3.13839 0.00596 3.13685 -3.12500 0.00589 -0.00034 -3.14043 3.14078 0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.002646 0.000370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.850579e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 25 25 26 27 22 15 6 7 11 13 14 15 13 17 8 28 29 9 30 31 10 32 33 10 34 35 36 37 12 38 39 13 40 41 18 19 16 17 20 21 22 23 24 42 25 43 26 44 27 45 46 47 27 48 26 49 50 51 1.8317 1.2646 1.4858 1.4871 1.4789 1.4179 1.4588 1.4433 1.3255 1.4055 1.5426 1.124 1.105 1.5422 1.1059 1.1233 1.5456 1.1071 1.1071 1.5458 1.1071 1.1071 1.1064 1.1101 1.5553 1.1203 1.1052 1.5143 1.102 1.1023 1.425 1.4095 1.4726 1.4319 1.4198 1.4229 1.4157 1.512 1.4103 1.0942 1.4041 1.0949 1.4044 1.0941 1.409 1.1006 1.1036 1.1063 1.4111 1.0943 1.4246 1.095 1.0956 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 13 13 14 13 3 3 3 8 8 28 3 3 3 9 9 30 6 6 6 10 10 32 7 7 7 10 10 34 8 8 8 9 9 36 3 3 3 12 12 38 11 11 11 13 13 40 4 4 5 4 4 18 2 2 4 15 15 17 5 5 16 14 14 22 14 14 24 16 16 25 17 17 26 1 1 18 18 18 18 45 45 46 19 19 27 20 20 26 21 21 25 22 22 24 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 7 11 11 14 15 15 17 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 10 34 35 34 35 35 9 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 5 12 12 18 19 19 4 16 16 17 20 20 16 21 21 22 23 23 24 42 42 25 43 43 26 44 44 18 27 27 45 46 47 46 47 47 27 48 48 26 49 49 25 50 50 24 51 51 111.2669 112.806 112.2692 121.4488 122.2747 116.2764 118.8747 111.2492 110.5676 109.0831 109.1594 109.7038 106.9807 111.0728 108.2331 111.1251 110.0845 108.8916 107.3625 110.8057 109.3066 108.7387 110.7056 109.5451 107.6627 110.7186 108.6774 109.3447 109.5602 110.7443 107.7216 110.0092 110.526 109.3659 110.569 109.3465 106.9623 111.8196 111.7953 108.6597 109.756 107.4401 107.1575 111.8685 110.4567 107.189 111.0368 107.7134 108.3993 122.8553 119.1576 117.9838 119.2301 118.3638 122.3843 120.4898 125.4072 114.1025 119.7469 119.9371 120.316 122.0704 118.8098 119.1178 115.5737 120.9254 123.4829 119.8213 119.2932 120.873 119.9235 118.2305 121.8459 120.0712 118.0522 121.8765 119.6309 116.838 123.5292 111.5722 111.3709 109.6489 108.7705 108.0212 107.3071 119.7422 120.3996 119.8554 119.9473 120.1584 119.8942 120.6237 119.7329 119.6434 118.9376 120.0367 121.0229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 14 14 15 15 13 13 15 15 13 13 14 14 17 17 13 13 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 3 3 3 38 38 38 39 39 39 11 11 40 40 41 41 4 4 19 19 4 4 18 18 2 2 4 4 15 15 20 20 15 15 17 17 5 5 16 16 14 14 23 23 14 14 14 22 22 22 14 14 42 42 16 16 43 43 17 17 44 44 1 1 18 18 19 19 48 48 20 20 49 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 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 13 13 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 26 26 26 8 28 29 8 28 29 9 30 31 9 30 31 12 38 39 12 38 39 5 12 5 12 18 19 18 19 2 16 2 16 4 12 16 21 10 32 33 10 32 33 10 32 33 10 34 35 10 34 35 10 34 35 9 36 37 9 36 37 9 36 37 8 36 37 8 36 37 8 36 37 13 40 41 13 40 41 13 40 41 4 5 4 5 4 5 22 23 22 23 24 42 24 42 17 20 17 20 5 21 5 21 25 43 25 43 26 44 26 44 1 27 1 27 45 46 47 45 46 47 27 48 27 48 26 49 26 49 25 50 25 50 24 51 24 51 22 51 22 51 21 50 21 58.7082 -62.76 179.8605 -174.0775 64.4544 -52.9252 -58.9367 -179.8943 62.4532 173.5572 52.5995 -65.0529 77.42 -46.1 -164.1587 -155.8979 80.5821 -37.4766 177.5181 -1.8093 -2.6163 178.0563 98.2951 -83.3605 -81.5782 96.7663 -177.0878 3.1579 2.7843 -176.9699 0.1951 179.53 1.379 -179.148 -56.2717 -178.54 64.1806 66.0145 -56.2537 -173.5332 -177.06 60.6717 -56.6077 56.7483 -63.6298 179.0337 176.61 56.2318 -61.1047 -65.9413 173.6806 56.3441 53.7794 176.1635 -66.3332 175.228 -62.3879 55.1154 -66.1922 56.1919 173.6952 -54.0495 -176.4081 66.0748 65.8011 -56.5576 -174.0746 -175.5136 62.1277 -55.3893 177.1935 -58.574 59.3321 -58.1434 66.0891 -176.0047 58.0486 -177.7189 -59.8127 101.0547 -78.3055 -22.8529 157.7869 -141.3979 39.2419 179.4119 0.9021 1.137 -177.3728 -179.5377 -0.8109 -1.2485 177.4783 178.663 -1.283 -1.5969 178.4571 -0.5939 179.9347 179.3519 -0.1195 -179.8333 0.072 0.2211 -179.8737 -179.5396 0.3724 -0.0508 179.8612 -179.7752 -0.2971 -1.3079 178.1702 -161.7136 -39.9595 78.6558 19.8981 141.6522 -99.7325 0.4643 179.8518 -178.242 1.1455 -0.1514 179.8759 179.9468 -0.0259 0.1207 -179.9654 -179.7879 0.126 179.0676 -0.3254 -0.424 -179.817 0.3414 179.7283 -179.0494 0.3374 -0.0193 -179.9333 179.9535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.7078999999997 0.2146907 0.1273916 0.0890061 -10.00864 -9.98922 -9.96989 -9.96208 -9.94283 -9.93833 -9.92539 -9.92224 -9.92167 -9.91751 -9.91721 -9.91207 -9.91040 -9.90946 -9.90855 -9.90809 -9.90550 -9.90322 -9.89927 -9.88385 -9.88349 -9.88324 -9.19962 -7.02493 -7.01164 -7.01083 -0.98205 -0.92655 -0.86227 -0.85355 -0.84059 -0.79125 -0.78270 -0.73732 -0.72834 -0.71522 -0.70133 -0.68589 -0.68341 -0.67359 -0.64235 -0.61903 -0.60917 -0.58274 -0.56633 -0.56142 -0.55475 -0.55227 -0.53757 -0.51338 -0.50344 -0.49206 -0.46825 -0.46623 -0.45331 -0.44306 -0.43185 -0.42081 -0.41759 -0.41475 -0.40944 -0.40669 -0.40041 -0.39865 -0.39031 -0.38752 -0.38114 -0.37960 -0.37109 -0.36471 -0.36110 -0.35277 -0.34877 -0.34729 -0.34323 -0.33627 -0.33253 -0.32908 -0.32262 -0.31891 -0.31105 -0.31040 -0.30749 -0.30320 -0.28196 -0.27848 -0.27042 -0.26752 -0.26245 -0.24885 -0.23551 -0.23002 -0.21753 -0.21434 -0.20715 -0.16633 -0.07245 -0.06605 -0.05885 -0.05097 -0.00988 0.00932 0.02609 0.06508 0.07586 0.08164 0.08490 0.09578 0.09936 0.10451 0.10936 0.11186 0.11561 0.12312 0.12668 0.12933 0.13052 0.13554 0.13615 0.13997 0.14335 0.14702 0.15203 0.15404 0.16027 0.16386 0.16723 0.17145 0.17676 0.18514 0.18678 0.18891 0.19567 0.19596 0.20488 0.20578 0.20911 0.21303 0.21613 0.21729 0.22041 0.22851 0.23089 0.23601 0.24206 0.24595 0.24866 0.25531 0.25882 0.26409 0.27047 0.27151 0.27571 0.27767 0.28320 0.28626 0.30082 0.30179 0.30278 0.31266 0.31568 0.32282 0.32619 0.33435 0.34330 0.34481 0.34635 0.35169 0.35484 0.35912 0.36091 0.36376 0.36679 0.37091 0.37366 0.37909 0.38012 0.38710 0.38758 0.39155 0.39794 0.40606 0.41135 0.41402 0.41782 0.42598 0.43310 0.43442 0.43706 0.44062 0.44612 0.46125 0.46681 0.47252 0.48107 0.48655 0.48961 0.49608 0.50231 0.50543 0.51365 0.51710 0.52606 0.53359 0.54109 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 2.0027 -1.1377 0.7347 2.4177 -152.2695 -173.0499 -162.2840 9.8195 7.1089 -2.8393 10.2650 -10.5155 0.2505 9.8195 7.1089 -2.8393 -165.2421 -104.7340 41.2513 -26.1815 -68.7104 21.0154 -8.8702 -13.4240 19.7321 12.0592 -9092.7444 -5333.5990 -1044.3958 118.8468 2.2754 34.0460 174.2252 57.2174 164.6238 -2426.2429 -1884.5364 -1057.4381 80.1933 124.1341 -24.5582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.7078999999997 0.1844993 0.1285218 0.0827157 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= 303 304 304 304 304 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 116078 LenC2= 19206 LenP2D= 58519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.52D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 305 305 305 305 305 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1550.16708549723 -1550.03661995479 0.130465542435 -1550.52369498646 -0.487075031664 -1550.50685509414 0.016839892320 -1550.66951435846 -0.162659264323 -1550.72800212440 -0.058487765936 -1550.72952075961 -0.001518635212 -1550.72999443027 -0.000473670660 -1550.73005285923 -0.000058428965 -1550.73005591884 -0.000003059608 -1550.72977212343 0.000283795410 -1550.72979295920 -0.000020835765 -1550.72979052093 0.000002438270 -1550.72979327277 -0.000002751842 -1550.72979336540 -0.000000092627 -1550.72979336758 -0.000000002179 -1550.72979336778 -0.000000000202 -1550.72979336788 -0.000000000100 -1550.72979336785 0.000000000031 -1550.72979337 19 1.545710471160e+03 -8.846266948426e+03 3.141737423366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.87935939e-01 -4.47613759e-01 2.89038769e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010490371 0.028019795 -0.029748975 0.004824271 0.055551603 0.016920638 -0.000843603 -0.002922427 -0.004127021 -0.000005623 0.006600818 0.002421529 -0.015115436 -0.018154116 -0.004469310 0.015034454 -0.003493030 -0.012441371 0.006329084 -0.009920597 -0.006782299 0.004483017 0.000148712 0.001219617 0.001879971 -0.002904414 0.001951903 0.004145857 -0.000282067 -0.000644462 0.005733318 -0.010903627 -0.008051136 -0.021011624 0.009906758 0.002094490 0.019723303 -0.004042644 -0.014621892 0.002556847 -0.007059980 0.008452131 -0.024145498 -0.038286061 -0.004169537 0.011774390 0.012498966 0.000825342 0.005141647 -0.016385188 -0.005006377 -0.014332651 -0.000024839 -0.026648008 0.000943688 -0.006025716 0.014500408 -0.010732426 0.006098588 0.003070274 -0.006564314 -0.017924096 -0.004188606 -0.002358640 -0.018264026 0.028630866 -0.002049012 0.000780991 -0.007862857 0.002203546 -0.000998259 0.007222612 -0.010150444 0.011024680 0.005015351 0.002538850 -0.013826434 -0.004671347 0.010227144 0.008013132 0.006203310 0.000517348 0.010243387 0.011434439 -0.009687436 0.000991332 -0.002205100 -0.006784079 -0.003400683 0.000632304 0.001517817 0.008820743 0.012713799 0.001898371 0.007193921 -0.002267505 -0.002343365 -0.003745687 -0.004731139 -0.002220370 -0.003845236 -0.004686723 0.002235472 -0.004041064 0.006377240 0.007207170 -0.001436162 -0.001581827 0.001665644 0.005125249 0.006311376 -0.001127194 0.012455304 0.011252217 -0.002125604 -0.005365958 -0.000436608 0.008042293 0.006883149 0.000947352 -0.001575617 -0.003731092 0.001181774 -0.003748344 -0.003947103 0.002413034 0.003931517 0.006557345 0.001530428 0.005394230 -0.002794310 -0.001649114 0.003800869 0.003907418 -0.006689669 -0.003142322 -0.004735942 0.004301547 -0.000595147 0.006002468 -0.004093877 0.002574091 0.000591971 0.004922918 -0.005895940 0.001541766 0.001317726 -0.003673687 -0.005170007 -0.001091747 0.003413799 0.004672669 -0.000998120 0.055551603 0.010287502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1550.75947286408 -1550.75947751439 -0.000004650312 -1550.75947747501 0.000000039377 -1550.75947752874 -0.000000053732 -1550.75947753461 -0.000000005862 -1550.75947753569 -0.000000001088 -1550.75947753574 -0.000000000049 -1550.75947753563 0.000000000109 -1550.75947754 8 1.543947732209e+03 -8.727844885899e+03 3.083685300447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.954878 -9.945964 -9.931122 -9.928768 -9.928727 -9.927267 -9.926264 -9.922348 -9.918618 -9.918130 -9.916682 -9.916112 -9.914966 -9.909388 -9.900309 -9.891072 -9.890270 -9.889999 -9.188057 -7.013726 -7.000178 -6.999758 -0.965705 -0.911792 -0.851480 -0.842306 -0.816537 -0.784681 -0.766820 -0.730821 -0.722355 -0.711436 -0.700344 -0.681630 -0.678364 -0.671199 -0.638575 -0.614955 -0.607610 -0.575511 -0.562560 -0.558643 -0.552038 -0.548701 -0.534682 -0.510038 -0.496988 -0.490300 -0.466441 -0.458100 -0.449027 -0.441529 -0.430205 -0.419045 -0.411365 -0.405712 -0.403877 -0.400417 -0.395911 -0.390817 -0.389378 -0.387712 -0.382034 -0.374558 -0.365002 -0.363003 -0.360576 -0.349898 -0.345352 -0.344387 -0.341571 -0.336061 -0.335279 -0.328642 -0.325640 -0.322436 -0.308611 -0.306966 -0.301446 -0.297661 -0.280796 -0.274436 -0.272257 -0.270600 -0.262283 -0.246279 -0.238706 -0.229780 -0.221133 -0.217739 -0.208465 -0.165854 -0.081707 -0.075113 -0.062681 -0.055383 -0.023851 -0.019213 0.015348 0.067166 0.069234 0.075641 0.083405 0.090157 0.098172 0.100071 0.102985 0.108124 0.112186 0.118246 0.118654 0.120483 0.126116 0.127708 0.131527 0.133029 0.138504 0.140259 0.141157 0.153308 0.155512 0.157001 0.159500 0.164421 0.168431 0.176006 0.178073 0.182137 0.187858 0.188879 0.196578 0.198709 0.201274 0.201828 0.204137 0.210799 0.214198 0.216315 0.224384 0.228312 0.235652 0.237647 0.242264 0.245419 0.251879 0.254098 0.255806 0.265172 0.269270 0.271104 0.274557 0.281879 0.295688 0.298129 0.303719 0.304882 0.305826 0.312300 0.321512 0.329277 0.331189 0.337473 0.339257 0.343603 0.345291 0.350010 0.353259 0.357564 0.360444 0.363909 0.364694 0.369893 0.374812 0.375837 0.378384 0.384156 0.385529 0.395628 0.399571 0.404863 0.407954 0.414408 0.423759 0.426232 0.427171 0.431044 0.438285 0.440359 0.452797 0.459832 0.468135 0.475568 0.480214 0.484994 0.485883 0.493368 0.500976 0.506629 0.513119 0.527533 0.532932 0.534917 0.540041 0.549079 0.560948 0.562504 0.570443 0.583318 0.594791 0.602373 0.605277 0.615523 0.624731 0.637363 0.655576 0.657180 0.669543 0.677076 0.695323 0.705061 0.713256 0.717531 0.746906 0.752221 0.759072 0.763111 0.780913 0.792473 0.813316 0.821754 0.844694 0.847950 0.887252 0.891331 0.896912 0.901400 0.913398 0.921091 0.931069 0.936070 0.943262 0.960110 0.969049 0.975270 0.980248 0.987832 0.999451 1.014614 1.017261 1.028635 1.034348 1.040194 1.055205 1.067995 1.088292 1.100411 1.104073 1.113388 1.130147 1.135896 1.144104 1.150177 1.156179 1.162568 1.166130 1.177770 1.195063 1.195746 1.201785 1.209437 1.216201 1.235576 1.262444 1.282256 1.302620 1.320952 1.370222 1.401529 1.432501 1.449963 1.461718 1.482485 1.525984 1.559799 1.602479 1.754262 5.876490 5.908331 5.921026 8.834676 22.274000 22.356640 22.457918 22.502103 22.508859 22.540540 22.560236 22.568276 22.586690 22.595574 22.605243 22.624191 22.630077 22.638634 22.669388 22.672425 22.674956 22.680203 22.682601 22.691400 22.770579 22.778954 31.539224 31.557438 31.576442 41.581642 217.740589 137.016854 29.116967 22.043886 22.044613 22.049007 15.955264 15.956032 15.955466 15.954958 15.953707 15.954464 15.954559 15.951686 15.955484 15.954029 15.957974 15.955871 15.954196 15.955832 15.958421 15.958181 15.954052 15.954715 15.955126 15.958636 15.957630 15.957678 21.398122 20.479254 20.497401 20.497439 2.294688 2.129293 1.915657 1.695167 1.959211 1.626852 2.288181 1.422060 1.605586 1.581266 1.701368 1.903264 1.454753 1.642978 1.558508 1.615653 1.617979 1.623073 1.561348 1.487763 1.567418 1.593114 1.477083 1.304482 1.573804 1.185946 1.369618 1.266068 1.273071 1.249296 1.353348 1.195553 1.387278 1.193991 1.200195 1.627448 1.180412 1.234681 1.052646 1.382517 1.232270 1.188666 1.769380 1.256634 1.494447 1.358609 1.360296 1.292135 1.205031 1.350319 1.271911 1.509890 1.519704 1.482490 1.332439 1.231232 1.166906 1.681044 1.113171 2.353012 1.388223 1.370059 1.578475 1.372043 1.331887 1.630950 1.876098 2.392207 1.683210 1.661007 1.731143 1.634843 1.530965 1.519534 2.680593 1.768444 1.880021 1.541437 1.244076 1.337016 1.191902 1.640692 1.314351 1.307142 1.000861 1.209573 1.341074 1.595995 1.544981 1.297153 1.334519 1.216919 1.258009 1.164747 1.385952 1.598691 1.333707 1.358847 1.253762 1.229159 1.340817 1.560600 1.176464 1.412142 1.561457 1.453989 1.299576 1.281299 1.257815 1.549707 1.286433 1.398916 1.389314 1.311919 1.247778 1.342322 1.251770 1.538446 1.744054 1.649940 1.560026 1.433511 1.377921 1.524724 1.523044 1.475805 1.313847 1.616573 1.507510 1.445950 1.826131 1.384693 1.555240 1.686774 1.632647 1.619118 1.498402 1.735410 1.904624 1.719559 1.653656 1.658027 1.977921 1.598519 1.846513 1.824510 1.659266 1.874123 1.830192 1.865296 1.882567 1.949991 1.827411 1.832129 1.941386 2.053171 1.690301 1.868205 2.141693 1.952836 2.124822 2.318262 1.974316 1.811801 2.361267 2.295067 2.083124 2.042546 2.194543 2.303996 2.033327 1.829418 2.314954 2.413306 2.193874 2.378184 2.307786 1.964978 1.995236 2.342290 1.876890 2.317551 2.225901 2.134144 2.011214 2.192695 2.178035 3.041410 2.190114 3.005219 2.334813 1.941619 2.980999 2.467321 2.433925 2.469020 2.923252 2.222632 2.555119 2.193037 2.528547 2.407858 2.302813 2.446088 2.325714 2.713351 2.380657 2.478370 2.821698 2.742230 2.700018 2.700275 2.741579 2.822705 2.837530 2.876189 2.927827 2.848063 2.944241 2.993104 2.820413 2.862210 2.946103 2.894737 2.926320 2.896731 2.946845 2.904345 3.034443 2.989303 2.919987 2.726655 2.766881 2.821119 2.667262 2.763663 2.677393 2.665644 2.719728 2.766915 2.731788 2.807267 2.799158 2.716776 3.153700 2.873915 2.757235 2.896703 2.804274 2.828823 2.771465 2.726228 2.761874 2.813912 2.950930 2.804593 3.071646 2.977209 2.994023 3.287997 3.896144 4.351901 3.847112 5.221010 16.517875 16.579204 16.512703 34.877501 57.408562 57.407549 57.406429 57.409465 57.411415 57.406606 57.408707 57.402306 57.413042 57.399697 57.405412 57.401746 57.395858 57.398448 57.378261 57.397369 57.387311 57.387223 57.390844 57.395934 57.382314 57.386165 80.072042 80.072091 80.068414 105.841905 561.961121 1.543947732209D+03 PT22247.600S Fri Jun 2 13:37:13 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74381 1.22404 0.97449 1.00953 1.08982 0.91923 1.80114 1.79311 1.79460 0.22725 0.22783 0.22746 0.90536 0.80400 0.82533 0.91102 0.74587 0.76518 1.13245 0.85922 0.97055 0.84567 1.27568 1.10205 1.02766 0.40114 0.24886 0.34309 1.15938 0.83082 0.83246 0.76096 0.90455 1.02398 1.09601 0.04156 0.13710 0.24560 1.15915 0.83087 0.81734 0.77618 0.98502 0.99717 1.12829 0.11086 0.12951 0.39871 1.15966 0.83028 0.88306 0.72568 0.94286 1.09701 0.92869 -0.11664 0.23938 0.28588 1.17426 0.81418 0.73129 0.61701 0.88748 0.83936 0.93574 0.06507 0.10548 0.17846 1.17429 0.81417 0.73292 0.61015 0.88682 0.91482 0.85176 0.08754 0.17466 0.13198 1.17424 0.81420 0.72376 0.61305 0.86955 0.91526 0.89725 0.07274 0.17278 0.16956 1.17424 0.81421 0.72466 0.60976 0.86817 0.89270 0.92061 0.07137 0.14863 0.18276 1.17425 0.81426 0.72548 0.59453 0.90021 0.88365 0.89623 0.17469 0.10541 0.14155 1.17428 0.81405 0.73498 0.62560 0.81992 0.94335 0.89822 0.04054 0.21776 0.12463 1.17418 0.81400 0.72661 0.65864 0.85693 0.94990 0.90582 0.10211 0.16034 0.15766 1.17441 0.81390 0.77318 0.34124 0.94805 0.81971 0.78103 -0.02041 0.20364 0.18690 1.17427 0.81382 0.75917 0.33960 0.82707 0.84650 0.93954 0.05665 -0.05541 -0.05588 1.17440 0.81379 0.78600 0.21234 0.86313 0.89676 0.77767 0.14330 0.07783 0.15577 1.17425 0.81374 0.75202 0.44769 0.92641 0.90518 0.82308 -0.04526 -0.10269 0.19615 1.17430 0.81379 0.76590 0.34368 0.87736 0.93965 0.80235 0.00415 0.01322 0.19530 1.17432 0.81376 0.75709 0.34120 0.84601 0.86199 0.90904 -0.02582 -0.10356 -0.00812 1.17434 0.81396 0.75600 0.51134 0.84707 0.87904 0.91274 0.14977 0.20176 0.13314 1.17436 0.81398 0.75494 0.54838 0.91669 0.94648 0.76451 0.05107 0.14819 0.21022 1.17435 0.81398 0.75465 0.53749 0.92358 0.93182 0.77717 0.02364 0.21436 0.22393 1.17431 0.81381 0.74060 0.70845 0.89816 0.84105 0.87590 0.16497 0.07650 0.05298 1.17412 0.81428 0.72130 0.72171 0.92933 0.95073 0.88205 0.20478 0.25758 0.15965 1.17436 0.81411 0.75401 0.52815 0.84956 0.85707 0.92518 0.14125 0.04712 0.14346 1.17437 0.81410 0.75484 0.52561 0.94642 0.90845 0.77532 0.15390 -0.02571 0.21795 1.17439 0.81409 0.75874 0.51020 0.93352 0.92426 0.76372 0.05595 0.06796 0.20997 1.17435 0.81401 0.75343 0.52777 0.85939 0.88075 0.89161 0.18169 0.16500 -0.00237 0.51947 0.29683 0.52505 0.26591 0.52077 0.25876 0.52033 0.30594 0.51882 0.28563 0.51645 0.27238 0.51635 0.27182 0.51874 0.28482 0.52038 0.26139 0.51875 0.28779 0.52462 0.26238 0.51776 0.22288 0.52128 0.23841 0.50913 0.22361 0.51720 0.21157 0.51392 0.21033 0.51633 0.21986 0.51037 0.24640 0.51490 0.23300 0.50832 0.22875 0.51857 0.23778 0.51977 0.24171 0.51985 0.24138 0.51572 0.22697 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.010933 -0.206372 -0.032422 -0.333089 0.024139 -0.348319 -0.379119 -0.422395 -0.407109 -0.410259 -0.393344 -0.506203 -0.021655 0.354668 0.099006 0.109428 0.070319 0.434083 -0.379161 -0.328807 -0.374979 -0.346731 -0.815530 -0.234265 -0.245245 -0.212794 -0.245636 0.183700 0.209038 0.220473 0.173736 0.195547 0.211168 0.211833 0.196440 0.218229 0.193461 0.213006 0.259360 0.240309 0.267260 0.271223 0.275755 0.263807 0.243236 0.252097 0.262927 0.243649 0.238517 0.238771 0.257316 0.00000 -10.01430 -9.99675 -9.97675 -9.96789 -9.95488 -9.94596 -9.93112 -9.92877 -9.92873 -9.92727 -9.92626 -9.92235 -9.91862 -9.91813 -9.91668 -9.91611 -9.91497 -9.90939 -9.90031 -9.89107 -9.89027 -9.89000 -9.18806 -7.01373 -7.00018 -6.99976 -0.96571 -0.91179 -0.85148 -0.84231 -0.81654 -0.78468 -0.76682 -0.73082 -0.72235 -0.71144 -0.70034 -0.68163 -0.67836 -0.67120 -0.63858 -0.61496 -0.60761 -0.57551 -0.56256 -0.55864 -0.55204 -0.54870 -0.53468 -0.51004 -0.49699 -0.49030 -0.46644 -0.45810 -0.44903 -0.44153 -0.43020 -0.41904 -0.41137 -0.40571 -0.40388 -0.40042 -0.39591 -0.39082 -0.38938 -0.38771 -0.38203 -0.37456 -0.36500 -0.36300 -0.36058 -0.34990 -0.34535 -0.34439 -0.34157 -0.33606 -0.33528 -0.32864 -0.32564 -0.32244 -0.30861 -0.30697 -0.30145 -0.29766 -0.28080 -0.27444 -0.27226 -0.27060 -0.26228 -0.24628 -0.23871 -0.22978 -0.22113 -0.21774 -0.20847 -0.16585 -0.08171 -0.07511 -0.06268 -0.05538 -0.02385 -0.01921 0.01535 0.06717 0.06923 0.07564 0.08341 0.09016 0.09817 0.10007 0.10299 0.10812 0.11219 0.11825 0.11865 0.12048 0.12612 0.12771 0.13153 0.13303 0.13850 0.14026 0.14116 0.15331 0.15551 0.15700 0.15950 0.16442 0.16843 0.17601 0.17807 0.18214 0.18786 0.18888 0.19658 0.19871 0.20127 0.20183 0.20414 0.21080 0.21420 0.21631 0.22438 0.22831 0.23565 0.23765 0.24226 0.24542 0.25188 0.25410 0.25581 0.26517 0.26927 0.27110 0.27456 0.28188 0.29569 0.29813 0.30372 0.30488 0.30583 0.31230 0.32151 0.32928 0.33119 0.33747 0.33926 0.34360 0.34529 0.35001 0.35326 0.35756 0.36044 0.36391 0.36469 0.36989 0.37481 0.37584 0.37838 0.38416 0.38553 0.39563 0.39957 0.40486 0.40795 0.41441 0.42376 0.42623 0.42717 0.43104 0.43828 0.44036 0.45280 0.45983 0.46814 0.47557 0.48021 0.48499 0.48588 0.49337 0.50098 0.50663 0.51312 0.52753 0.53293 0.53492 0.54004 0.54908 0.56095 0.56250 0.57044 0.58332 0.59479 0.60237 0.60528 0.61552 0.62473 0.63736 0.65558 0.65718 0.66954 0.67708 0.69532 0.70506 0.71326 0.71753 0.74691 0.75222 0.75907 0.76311 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62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74383 1.22402 0.97473 1.01002 1.08839 0.92999 1.80237 1.79144 1.79369 0.22752 0.22839 0.22810 0.91640 0.77712 0.80678 0.96046 0.75857 0.79713 1.13251 0.85916 0.97274 0.86478 1.28466 1.05872 1.03370 0.42100 0.24055 0.36654 1.15940 0.83086 0.82982 0.76425 0.89259 0.92364 1.19365 0.04632 0.04797 0.37668 1.15924 0.83084 0.81774 0.81003 0.97805 0.97910 1.11401 0.13182 0.13760 0.41106 1.15970 0.83029 0.88240 0.74808 0.93638 1.09177 0.91813 -0.07733 0.23378 0.29230 1.17434 0.81419 0.73144 0.63056 0.86387 0.84120 0.92210 0.05731 0.11111 0.19888 1.17435 0.81420 0.73226 0.62592 0.89654 0.84431 0.88159 0.11097 0.11340 0.17187 1.17429 0.81423 0.72368 0.62559 0.86588 0.89013 0.90397 0.07998 0.13828 0.18302 1.17429 0.81423 0.72404 0.62324 0.85648 0.88527 0.91749 0.05791 0.14694 0.19034 1.17430 0.81428 0.72419 0.61332 0.89189 0.85900 0.90248 0.17528 0.06803 0.17552 1.17435 0.81414 0.73362 0.63880 0.80679 0.93445 0.88154 0.04083 0.18343 0.15497 1.17423 0.81403 0.72552 0.66921 0.84558 0.94149 0.90383 0.09645 0.16933 0.16362 1.17449 0.81397 0.77680 0.34668 0.93670 0.81144 0.76857 -0.03609 0.16379 0.18697 1.17435 0.81387 0.75764 0.38785 0.82285 0.82897 0.92235 0.06621 -0.05910 -0.07417 1.17451 0.81381 0.78615 0.25082 0.84026 0.89494 0.76040 0.14430 0.05582 0.16707 1.17429 0.81380 0.74909 0.47150 0.91883 0.89266 0.81949 -0.05670 -0.14248 0.19959 1.17437 0.81383 0.76441 0.39323 0.86583 0.92694 0.78916 0.00484 0.01007 0.20032 1.17439 0.81382 0.75707 0.38445 0.83533 0.85511 0.88920 0.01112 -0.11024 -0.02718 1.17437 0.81402 0.75541 0.52333 0.83991 0.88659 0.89467 0.14396 0.17768 0.14456 1.17439 0.81399 0.75524 0.56131 0.90523 0.94587 0.75688 0.06108 0.13657 0.21492 1.17438 0.81401 0.75445 0.55051 0.91436 0.92553 0.77417 0.02394 0.20078 0.22465 1.17449 0.81383 0.74205 0.74005 0.89239 0.80504 0.83506 0.15779 0.05596 0.06794 1.17415 0.81428 0.72052 0.73591 0.91875 0.94301 0.88377 0.21788 0.22939 0.16830 1.17439 0.81414 0.75418 0.54063 0.84527 0.86086 0.90558 0.16337 0.03340 0.14119 1.17440 0.81414 0.75388 0.54384 0.93737 0.89863 0.77102 0.15321 -0.02506 0.22503 1.17444 0.81412 0.75873 0.52830 0.92257 0.91887 0.75502 0.05181 0.07022 0.21226 1.17438 0.81406 0.75383 0.54317 0.85106 0.89234 0.87161 0.17380 0.15833 0.02202 0.50978 0.32378 0.51912 0.27027 0.51741 0.26673 0.51059 0.32373 0.51377 0.29384 0.51211 0.28101 0.51200 0.28236 0.51376 0.29317 0.51551 0.26930 0.51303 0.29883 0.51381 0.29457 0.51412 0.24120 0.51354 0.24166 0.50681 0.23942 0.51325 0.23097 0.50998 0.21734 0.51214 0.22585 0.50709 0.24860 0.50928 0.25165 0.50297 0.21850 0.51431 0.24615 0.51514 0.25044 0.51526 0.25100 0.51111 0.23001 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.058945 -0.234354 -0.065178 -0.369489 -0.015493 -0.345010 -0.365415 -0.399060 -0.390223 -0.398302 -0.362905 -0.503296 0.056683 0.359188 0.111934 0.159942 0.056990 0.416942 -0.354499 -0.325485 -0.356780 -0.284594 -0.805949 -0.233007 -0.246466 -0.206347 -0.254608 0.166434 0.210606 0.215863 0.165676 0.192387 0.206880 0.205636 0.193070 0.215191 0.188139 0.191616 0.244682 0.244805 0.253776 0.255788 0.272673 0.262006 0.244311 0.239072 0.278533 0.239542 0.234417 0.233740 0.258883 0.00000 6.70155465e-01 -8.94162151e-01 4.80018843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7034 -2.2727 1.2201 3.0912 -150.3969 -173.4897 -165.1536 10.0154 7.3004 -0.6257 12.6165 -10.4763 -2.1402 10.0154 7.3004 -0.6257 -147.6704 -169.2264 60.1921 -13.3364 -84.8124 36.9478 -10.6475 -24.3313 34.0949 16.6964 -9115.2318 -6451.3298 -1014.1477 377.5185 -71.3558 291.1518 424.4072 24.7363 356.8561 -2575.9005 -1898.4274 -1248.5021 135.1278 114.3946 41.7789 0 -1550.7594775 6.856E-9 2.766E-6 9.380023,-7.7888435,-1.5911795,7.4461758,5.4276882,-0.4651701 C01 [X(C22H24Cl1N3O1)] 0.6701555 -0.8941622 0.4800188 @ 0.000002059 0.000000027 0.000005701 -0.000000800 0.000003345 0.000000586 0.000003881 -0.000004564 -0.000009713 -0.000000818 0.000004135 0.000000336 0.000001604 0.000001003 -0.000002686 0.000005102 0.000006218 0.000003530 0.000000031 -0.000005042 0.000003760 -0.000000945 -0.000000273 0.000002549 -0.000000304 -0.000000730 0.000000589 -0.000001036 -0.000000761 0.000003236 -0.000013533 0.000002928 0.000003703 0.000001722 -0.000000740 0.000001360 0.000001185 -0.000002078 -0.000001745 0.000000100 -0.000003897 0.000004251 -0.000002307 -0.000005098 -0.000002350 0.000001886 0.000003963 -0.000001991 -0.000001227 -0.000001319 -0.000003672 0.000003752 0.000004726 -0.000000470 -0.000002037 -0.000001484 -0.000000554 -0.000000870 -0.000000086 -0.000003867 0.000001394 0.000001687 -0.000004818 -0.000000343 0.000001777 -0.000000103 -0.000001451 -0.000001162 0.000001267 0.000000054 0.000001108 0.000000230 -0.000000292 -0.000001692 -0.000005463 -0.000001789 0.000002991 -0.000004584 0.000000768 -0.000002672 0.000007593 -0.000001319 -0.000001998 0.000002208 0.000000043 -0.000000542 0.000002025 -0.000001238 -0.000000213 -0.000000904 -0.000001651 -0.000001088 0.000000648 0.000000619 -0.000000585 0.000003925 0.000000787 0.000000239 0.000002988 0.000000115 0.000000160 0.000000743 -0.000001121 -0.000001040 0.000000614 0.000000003 -0.000000566 0.000002562 -0.000001273 -0.000001782 0.000002246 0.000000219 -0.000001007 -0.000000467 0.000000639 -0.000000530 -0.000001098 0.000001142 -0.000000320 0.000000622 0.000001329 0.000001178 -0.000001180 -0.000001371 -0.000001306 0.000000676 0.000000010 0.000000498 -0.000003141 0.000000033 0.000001030 -0.000004836 0.000002429 0.000001964 0.000001208 0.000003484 0.000002308 -0.000000958 0.000003120 0.000002118 0.000000671 -0.000001491 -0.000002056 0.000003320 -0.000000461 0.000001027 -0.000005622 0.000000036 0.000000626 -0.000006603 0.000000135 -0.000000426 0.000003677 357.7078999999997 Gaussian 09 GINC-KIMIK2019 CBGUSER 000063373 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H24ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.7078999999997 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12790.inp" -scrdir="/scratch/" chk=000063373-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 000063373 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000284 0.000058 0.087073 0.024189 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.414835e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2549.4523730381 326 756 326 101 101 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 51 51 51 1.00e+00 60 F C22H24ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.7078999999997 0.1844993 0.1285218 0.0827157 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 116078 LenC2= 19206 LenP2D= 58519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.52D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 305 305 305 305 305 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1550.23677808323 -1550.02094590774 0.215832175495 -1550.54588630761 -0.524940399874 -1550.55891441010 -0.013028102484 -1550.67036644067 -0.111452030575 -1550.75742960899 -0.087063168313 -1550.75845203505 -0.001022426069 -1550.75922532903 -0.000773293978 -1550.75931219172 -0.000086862685 -1550.75931983732 -0.000007645601 -1550.75942311182 -0.000103274498 -1550.75943761202 -0.000014500201 -1550.75942988333 0.000007728690 -1550.75943853520 -0.000008651869 -1550.75943890711 -0.000000371912 -1550.75943891125 -0.000000004138 -1550.75943891154 -0.000000000295 -1550.75943891166 -0.000000000120 -1550.75943891158 0.000000000082 -1550.75943891 19 1.543947780091e+03 -8.727845040199e+03 3.083685448158e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341932 IEndB= 341932 NGot= 939524096 MDV= 939305407 LenX= 939305407 LenY= 939198690 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523256 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 5.84D+02 1.17D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 2.09D+02 2.46D+00. 153 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 7.34D-01 1.02D-01. 153 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 4.22D-04 1.71D-03. 101 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 1.07D-07 1.99D-05. 12 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 1.19D-11 3.48D-07. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 3.93D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 728 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.966 46.475 309.062 7.672 7.169 190.245 533.767 76.103 591.013 9.065 37.490 378.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10531.700S Fri Jun 2 14:22:44 2017 -100.70903 -18.74462 -14.07068 -14.00226 -13.98864 -10.01429 -9.99676 -9.97676 -9.96789 -9.95488 -9.94596 -9.93112 -9.92877 -9.92872 -9.92726 -9.92626 -9.92235 -9.91862 -9.91813 -9.91668 -9.91611 -9.91497 -9.90939 -9.90031 -9.89107 -9.89027 -9.89000 -9.18806 -7.01373 -7.00018 -6.99976 -0.96570 -0.91179 -0.85148 -0.84230 -0.81653 -0.78468 -0.76682 -0.73082 -0.72235 -0.71144 -0.70034 -0.68163 -0.67836 -0.67120 -0.63857 -0.61496 -0.60761 -0.57551 -0.56256 -0.55864 -0.55204 -0.54870 -0.53468 -0.51004 -0.49699 -0.49030 -0.46644 -0.45810 -0.44903 -0.44153 -0.43020 -0.41904 -0.41137 -0.40571 -0.40388 -0.40042 -0.39591 -0.39082 -0.38938 -0.38771 -0.38203 -0.37456 -0.36500 -0.36300 -0.36057 -0.34990 -0.34535 -0.34439 -0.34157 -0.33606 -0.33527 -0.32864 -0.32564 -0.32244 -0.30861 -0.30697 -0.30145 -0.29766 -0.28080 -0.27444 -0.27226 -0.27060 -0.26228 -0.24628 -0.23870 -0.22978 -0.22113 -0.21774 -0.20847 -0.16585 -0.08171 -0.07512 -0.06268 -0.05538 -0.02385 -0.01921 0.01534 0.06716 0.06921 0.07563 0.08339 0.09016 0.09817 0.10007 0.10298 0.10812 0.11218 0.11824 0.11865 0.12049 0.12611 0.12770 0.13153 0.13303 0.13851 0.14026 0.14115 0.15331 0.15550 0.15701 0.15950 0.16442 0.16840 0.17601 0.17807 0.18214 0.18786 0.18887 0.19656 0.19871 0.20127 0.20182 0.20414 0.21080 0.21420 0.21633 0.22438 0.22831 0.23565 0.23765 0.24226 0.24542 0.25188 0.25409 0.25581 0.26519 0.26926 0.27110 0.27456 0.28189 0.29568 0.29813 0.30372 0.30490 0.30584 0.31230 0.32150 0.32927 0.33118 0.33745 0.33926 0.34360 0.34528 0.35000 0.35325 0.35756 0.36045 0.36389 0.36468 0.36990 0.37482 0.37585 0.37838 0.38417 0.38551 0.39562 0.39956 0.40487 0.40795 0.41439 0.42374 0.42624 0.42713 0.43102 0.43828 0.44034 0.45278 0.45982 0.46813 0.47557 0.48020 0.48499 0.48587 0.49337 0.50097 0.50662 0.51312 0.52753 0.53294 0.53491 0.54003 0.54910 0.56093 0.56249 0.57040 0.58331 0.59479 0.60236 0.60525 0.61550 0.62472 0.63733 0.65557 0.65718 0.66952 0.67708 0.69535 0.70504 0.71327 0.71752 0.74689 0.75222 0.75907 0.76310 0.78091 0.79247 0.81333 0.82174 0.84469 0.84793 0.88726 0.89133 0.89692 0.90139 0.91340 0.92108 0.93106 0.93606 0.94326 0.96010 0.96907 0.97526 0.98026 0.98785 0.99945 1.01461 1.01727 1.02867 1.03436 1.04018 1.05522 1.06798 1.08829 1.10040 1.10408 1.11339 1.13016 1.13590 1.14411 1.15018 1.15616 1.16256 1.16613 1.17778 1.19504 1.19576 1.20179 1.20944 1.21620 1.23555 1.26243 1.28225 1.30263 1.32095 1.37021 1.40152 1.43249 1.44996 1.46171 1.48247 1.52600 1.55977 1.60246 1.75428 5.87652 5.90833 5.92104 8.83468 22.27400 22.35664 22.45791 22.50211 22.50885 22.54054 22.56024 22.56828 22.58669 22.59557 22.60525 22.62419 22.63008 22.63863 22.66939 22.67243 22.67495 22.68020 22.68260 22.69140 22.77058 22.77896 31.53922 31.55744 31.57644 41.58165 217.74059 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.058887 -0.234431 -0.065065 -0.369367 -0.015429 -0.345217 -0.365549 -0.398804 -0.389923 -0.398629 -0.362914 -0.503399 0.056272 0.359300 0.112096 0.160002 0.057108 0.416824 -0.354461 -0.325601 -0.356816 -0.284606 -0.805939 -0.233040 -0.246468 -0.206358 -0.254597 0.166413 0.210638 0.215880 0.165717 0.192380 0.206837 0.205585 0.193032 0.215221 0.188205 0.191633 0.244694 0.244855 0.253807 0.255739 0.272717 0.262005 0.244317 0.239093 0.278503 0.239564 0.234435 0.233739 0.258889 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O N N N C C C C C C C C C C C C C C C C C C C C C C -0.058887 -0.234431 -0.065065 -0.369367 -0.015429 0.031834 0.016048 0.000413 0.008695 0.004797 0.073413 -0.004736 0.056272 0.359300 0.112096 0.160002 0.057108 0.416824 -0.098722 -0.052884 -0.094811 -0.284606 -0.044026 0.006525 -0.012032 0.027381 0.004291 0.00000 7.77334507e-01 -8.63251151e-01 3.60367577e-01 3.31965901e+02 4.64747660e+01 3.09061503e+02 7.67154452e+00 7.16897553e+00 1.90244939e+02 -16.9864 -5.7954 -0.0016 -0.0011 -0.0004 3.7331 9.3494 15.4837 28.5004 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.1493 15.0851 28.4662 30.4800 39.4387 55.6648 73.7501 86.6356 106.0075 112.1130 123.5385 135.2798 171.3146 191.8283 215.5845 220.7880 232.8468 260.2965 266.9237 287.2820 301.2420 317.4321 332.6326 351.9042 371.9862 384.5032 394.9340 425.3527 438.2294 449.4525 484.5824 496.9355 506.7750 523.7115 535.5276 539.3951 550.4415 566.2768 588.8815 627.8925 653.7432 689.2246 698.4676 711.0914 719.4170 767.9733 775.9199 785.0032 785.9556 794.9447 800.9741 804.1654 849.4808 855.7480 860.4024 864.6020 897.5765 901.5375 905.6818 957.4822 968.5960 979.7218 988.9536 994.0906 1002.9065 1009.7730 1018.1413 1027.8364 1030.5767 1042.7401 1049.5740 1061.5613 1068.4228 1087.0775 1102.4643 1106.2132 1120.2830 1146.1307 1150.9900 1156.8322 1163.4015 1172.1338 1187.4718 1216.4631 1217.4976 1229.0127 1239.3175 1253.7137 1260.6226 1266.5547 1280.4548 1286.8699 1294.0992 1301.8486 1321.3808 1330.1608 1340.1768 1341.1336 1350.8460 1363.1292 1366.7443 1386.6986 1391.7181 1401.2427 1428.7527 1447.1774 1451.7063 1453.0468 1456.3659 1458.2677 1460.4551 1463.2009 1466.5187 1471.3129 1473.0459 1475.8996 1482.4058 1547.0629 1562.7536 1573.2870 1606.1664 1611.6385 1621.2165 2813.6548 2824.2467 2852.6619 2966.5213 2986.8262 2986.8888 2990.8827 3026.2273 3032.3244 3035.7563 3038.3007 3040.6369 3046.9177 3055.9243 3072.2059 3104.8220 3114.9952 3135.1741 3145.1371 3149.5776 3161.4307 3164.2725 3173.7688 3178.7492 3.1293 5.9868 5.0737 5.2124 4.9128 4.6540 3.7718 1.1151 3.4134 6.3522 4.4174 4.8045 5.3287 2.6274 4.8280 4.3210 1.8393 4.3324 4.3292 4.1149 2.2743 4.0611 4.2886 4.8441 2.6667 2.5991 4.2723 3.7567 3.6728 2.9168 4.7216 4.4038 3.2658 3.9365 5.4438 3.1763 4.9034 3.1625 5.8713 5.2107 5.5806 4.4376 5.0652 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