Gaussian 09 GINC-KIMIK2022 CBGUSER 000066162 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.2222999999998 0 1 AuxInfo=1/0/N:14,15,16,17,20,21,18,19,6,7,12,13,10,11,24,25,22,23,8,9,5,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:49OOOOCCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s5;s5;s8s10;s9s11;s8;s8;s9;s9;s10;s11;s12;s13;s1s18;s2s19;s3s20s22;s4s21s23;s6;s6;s7;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17430.inp" -scrdir="/scratch/" chk=000066162.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 000066162 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 22 46 23 47 24 48 25 49 6 7 10 11 8 26 27 9 28 29 12 14 15 13 16 17 12 18 13 19 20 21 30 31 32 33 34 35 36 37 38 39 40 41 22 42 23 43 24 44 25 45 24 25 1.3629 0.973 1.3629 0.9725 1.3625 0.9725 1.3624 0.9731 1.5588 1.5588 1.5072 1.5072 1.5571 1.0976 1.0981 1.5572 1.0976 1.0979 1.506 1.5359 1.534 1.5061 1.5338 1.536 1.3977 1.3919 1.3977 1.392 1.3922 1.3922 1.0961 1.0965 1.096 1.0947 1.0962 1.0958 1.0963 1.0959 1.0946 1.0965 1.0958 1.096 1.3957 1.0847 1.3957 1.0847 1.3948 1.0861 1.3948 1.0859 1.3984 1.3984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 23 24 25 6 6 6 7 7 10 5 5 5 8 8 26 5 5 5 9 9 28 6 6 6 12 12 14 7 7 7 13 13 16 5 5 12 5 5 13 8 8 10 9 9 11 8 8 8 30 30 31 8 8 8 33 33 34 9 9 9 36 36 37 9 9 9 39 39 40 10 10 22 11 11 23 12 12 24 13 13 25 1 1 18 2 2 19 3 3 20 4 4 21 1 2 3 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 46 47 48 49 7 10 11 10 11 11 8 26 27 26 27 27 9 28 29 28 29 29 12 14 15 14 15 15 13 16 17 16 17 17 12 18 18 13 19 19 10 20 20 11 21 21 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 22 42 42 23 43 43 24 44 44 25 45 45 18 24 24 19 25 25 20 22 22 21 23 23 108.3116 109.0471 109.0429 108.3256 111.7918 102.9085 113.0999 113.13 102.8956 113.3767 109.3406 110.7999 111.6644 109.3836 111.0056 104.5599 109.3384 110.7751 111.6765 109.3551 111.0244 104.5843 102.9062 110.4403 111.1964 111.1603 111.4324 109.5745 102.889 111.2362 110.4266 111.4395 111.166 109.5539 112.2205 127.4936 120.2776 112.2269 127.4746 120.2902 112.4179 126.9491 120.6319 112.412 126.9593 120.6274 111.6096 111.4423 110.9406 107.2564 107.5871 107.8056 111.8285 111.4304 110.9566 107.0643 107.7819 107.5642 111.4252 110.959 111.8408 107.5629 107.0595 107.7781 111.4416 110.9405 111.605 107.8115 107.2486 107.5948 119.2417 120.8035 119.9541 119.2292 120.3791 120.3911 119.1242 120.2294 120.6464 119.119 120.6354 120.2456 119.2279 120.3761 120.3955 119.2238 120.3752 120.4005 119.2811 120.39 120.328 119.2823 120.3839 120.3326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 47 47 48 48 49 49 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 14 14 15 15 6 6 6 12 12 12 15 15 15 6 6 6 12 12 12 14 14 14 7 7 16 16 17 17 7 7 7 13 13 13 17 17 17 7 7 7 13 13 13 16 16 16 5 5 18 18 5 5 12 12 5 5 19 19 5 5 13 13 8 8 10 10 9 9 11 11 10 10 42 42 11 11 43 43 12 12 44 44 13 13 45 45 1 1 18 18 2 2 19 19 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 23 23 24 24 25 25 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 18 18 18 18 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 18 24 19 25 20 22 21 23 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 12 18 12 18 12 18 13 19 13 19 13 19 12 14 15 12 14 15 12 14 15 13 16 17 13 16 17 13 16 17 10 20 10 20 10 20 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 11 21 11 21 11 21 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 8 20 8 20 22 42 22 42 9 21 9 21 23 43 23 43 24 44 24 44 25 45 25 45 1 24 1 24 2 25 2 25 3 22 3 22 4 23 4 23 3 20 3 20 4 21 4 21 179.9077 0.1543 -0.1236 -179.886 0.2116 179.8703 -179.8527 -0.2518 -126.1914 -5.5547 110.5652 -4.4793 116.1573 -127.7228 118.2247 -121.1386 -5.0188 -126.4754 -5.8913 110.2507 117.9048 -121.5111 -5.3691 -4.8072 115.7769 -128.0812 2.984 -178.0716 123.7845 -57.2711 -119.5343 59.41 123.966 -57.0871 3.1894 -177.8638 -119.3572 59.5897 4.312 123.0379 -115.0903 -117.1846 1.5413 123.4131 127.9452 -113.3289 8.5429 4.6392 -114.7807 123.3559 -116.8076 123.7725 1.9091 128.2988 8.8789 -112.9845 -2.5077 177.8838 -120.7293 59.6622 116.7306 -62.8779 -178.6236 -58.7309 61.4051 -65.0542 54.8385 174.9745 58.5529 178.4456 -61.4184 59.5266 179.3157 -60.8508 -54.6525 65.1366 -175.0299 -178.0994 -58.3103 61.5231 -2.7113 177.6996 116.5674 -63.0217 -120.9099 59.501 179.3255 -60.8446 59.5379 65.1393 -175.0308 -54.6483 -58.3053 61.5246 -178.0929 -58.7457 61.3972 -178.6248 54.7981 174.941 -65.081 178.4036 -61.4534 58.5245 -0.3173 179.3191 -179.3474 0.289 -179.2577 0.4362 -0.3894 179.3046 -0.3183 179.3001 -179.3504 0.268 -179.2531 0.4546 -0.3821 179.3256 179.5796 -0.4036 0.0002 -179.983 179.5703 -0.4247 0.0117 -179.9832 -179.5466 0.2067 0.7568 -179.4898 -179.54 0.2224 0.7523 -179.4853 179.4756 -0.1833 -0.5413 179.7998 179.4291 -0.1719 -0.5759 179.823 0.1757 179.8308 -179.5748 0.0802 0.218 179.8147 -179.5416 0.0551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 19701 NPrTT= 100278 LenC2= 17426 LenP2D= 54937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.03D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00276 0.00308 0.00316 0.00343 0.00412 0.01046 0.01090 0.01351 0.01357 0.01608 0.01624 0.01709 0.02127 0.02134 0.02144 0.02146 0.02149 0.02152 0.02163 0.02173 0.02175 0.02176 0.02178 0.02182 0.02185 0.02188 0.02192 0.03446 0.03799 0.03864 0.03993 0.04367 0.04408 0.05051 0.05155 0.05428 0.05438 0.05456 0.05468 0.05523 0.05529 0.05536 0.05540 0.05763 0.05998 0.07358 0.07461 0.07488 0.07614 0.07855 0.08463 0.10613 0.10745 0.12055 0.12384 0.13879 0.15755 0.15860 0.15948 0.15964 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16017 0.16027 0.16056 0.16116 0.16230 0.17370 0.18071 0.18376 0.20112 0.20845 0.23086 0.23923 0.24042 0.24459 0.24735 0.24938 0.24999 0.25197 0.25467 0.25483 0.26087 0.26314 0.27418 0.28845 0.28954 0.29129 0.29290 0.29430 0.29723 0.31175 0.31564 0.33821 0.33904 0.33999 0.34057 0.34098 0.34102 0.34120 0.34124 0.34130 0.34140 0.34148 0.34157 0.34223 0.34284 0.34324 0.34656 0.35146 0.35291 0.35368 0.35451 0.37671 0.40644 0.40941 0.42632 0.42852 0.44995 0.45338 0.45899 0.46703 0.46722 0.46781 0.49028 0.50329 0.52382 0.52411 0.52672 0.52767 0.52867 0.52892 0.55610 RFO step: Lambda=-6.05814707D-08. 1 2 0.00121985 0.00000077 0.00000191 0.00000185 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 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 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1.88459 1.89194 1.93926 1.94490 1.92978 1.88518 1.88730 1.87501 1.94278 1.92926 1.93898 1.87798 1.88439 1.88823 1.94448 1.92971 1.93159 1.89253 1.87806 1.88551 2.07504 2.12907 2.07898 2.06681 2.10593 2.11021 2.06860 2.11327 2.10130 2.07601 2.13748 2.06963 2.09698 2.09256 2.09363 2.18574 1.98190 2.11554 2.18529 1.98189 2.11598 2.09629 2.09248 2.09438 3.14009 -0.00696 -0.07046 3.06814 -0.01743 3.13180 3.12387 -0.00849 -1.72088 0.43729 2.50548 0.40091 2.55908 -1.65591 2.55821 -1.56680 0.50139 -1.71557 0.44370 2.51291 2.56026 -1.56366 0.50555 0.40538 2.56465 -1.64932 -0.24795 2.91974 1.89267 -1.22282 -2.37792 0.78978 1.88426 -1.23199 -0.25493 2.91201 -2.38168 0.78526 -0.40203 1.64719 -2.50272 -2.56223 -0.51301 1.62027 1.65186 -2.58210 -0.44883 -0.40419 -2.50238 1.64578 -2.56554 1.61946 -0.51557 1.64748 -0.45071 -2.58574 0.25136 -2.92490 -1.81559 1.29134 2.33136 -0.84489 -3.06995 -0.97940 1.12459 -1.11542 0.97513 3.07912 1.05906 -3.13357 -1.02958 1.02739 3.13069 -1.06843 -0.95077 1.15253 -3.04659 -3.09756 -0.99426 1.08980 0.24856 -2.92142 2.32728 -0.84270 -1.82181 1.29139 3.12763 -1.06949 1.02697 1.14965 -3.04747 -0.95101 -0.99425 1.09182 -3.09491 -0.97196 1.13387 -3.06078 0.98529 3.09112 -1.10354 -3.12713 -1.02130 1.06723 -0.00143 -3.11133 3.11590 0.00600 3.11235 -0.04384 -0.00097 3.12602 0.00512 -3.11037 3.12327 0.00778 3.11473 -0.04979 0.00043 3.11909 -3.11100 0.03690 -0.00675 3.14115 -3.11945 0.03430 -0.00863 -3.13806 3.13303 -0.00310 0.00562 -3.13052 3.13070 -0.00767 0.01210 -3.12627 -3.13070 0.00269 0.00462 3.13802 -3.13092 0.00143 -0.00101 3.13134 0.00039 -3.13390 3.13654 0.00225 0.00046 -3.13192 3.13918 0.00681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.005902 0.001220 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.718063e-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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 22 46 23 47 24 48 25 49 6 7 10 11 8 26 27 9 28 29 12 14 15 13 16 17 12 18 13 19 20 21 30 31 32 33 34 35 36 37 38 39 40 41 22 42 23 43 24 44 25 45 24 25 1.4013 0.9935 1.419 0.9864 1.4189 0.9864 1.4011 0.9936 1.578 1.5776 1.5314 1.5302 1.5714 1.1045 1.1067 1.5716 1.1045 1.1065 1.5325 1.5571 1.5492 1.5329 1.5491 1.5568 1.4144 1.412 1.4139 1.4128 1.4126 1.4114 1.1063 1.1042 1.1066 1.1054 1.107 1.1064 1.1063 1.1065 1.1052 1.1045 1.1066 1.1058 1.4074 1.0945 1.4064 1.0979 1.4078 1.098 1.408 1.0944 1.4235 1.4234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 23 24 25 6 6 6 7 7 10 5 5 5 8 8 26 5 5 5 9 9 28 6 6 6 12 12 14 7 7 7 13 13 16 5 5 12 5 5 13 8 8 10 9 9 11 8 8 8 30 30 31 8 8 8 33 33 34 9 9 9 36 36 37 9 9 9 39 39 40 10 10 22 11 11 23 12 12 24 13 13 25 1 1 18 2 2 19 3 3 20 4 4 21 1 2 3 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 46 47 48 49 7 10 11 10 11 11 8 26 27 26 27 27 9 28 29 28 29 29 12 14 15 14 15 15 13 16 17 16 17 17 12 18 18 13 19 19 10 20 20 11 21 21 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 22 42 42 23 43 43 24 44 44 25 45 45 18 24 24 19 25 25 20 22 22 21 23 23 108.5572 111.7115 111.7977 108.4735 114.3378 101.2782 112.8375 112.7805 101.1089 115.1031 108.0548 112.0387 108.543 111.8407 108.809 107.4658 108.0461 112.08 108.4736 111.8815 108.744 107.5198 101.4635 111.6461 111.261 110.2414 112.9328 109.159 101.5533 111.2089 111.8057 112.7852 110.1765 109.1787 111.8073 127.173 121.0027 112.0875 127.2573 120.6396 111.6535 127.926 120.3909 111.3937 127.8062 120.7803 110.8003 111.3297 110.549 107.6591 107.9788 108.3993 111.1118 111.435 110.5672 108.0137 108.134 107.4299 111.3129 110.5367 111.0973 107.602 107.9661 108.1869 111.4104 110.566 110.6702 108.4336 107.6051 108.0316 118.8905 121.987 119.1173 118.4192 120.6627 120.9049 118.5207 121.0803 120.398 118.9468 122.469 118.5806 120.1488 119.894 119.9564 125.2314 113.5563 121.2121 125.2086 113.5523 121.2376 120.1066 119.8922 119.999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 47 47 48 48 49 49 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 14 14 15 15 6 6 6 12 12 12 15 15 15 6 6 6 12 12 12 14 14 14 7 7 16 16 17 17 7 7 7 13 13 13 17 17 17 7 7 7 13 13 13 16 16 16 5 5 18 18 5 5 12 12 5 5 19 19 5 5 13 13 8 8 10 10 9 9 11 11 10 10 42 42 11 11 43 43 12 12 44 44 13 13 45 45 1 1 18 18 2 2 19 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 22 22 23 23 24 24 25 25 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 18 18 18 18 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 18 24 19 25 20 22 21 23 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 12 18 12 18 12 18 13 19 13 19 13 19 12 14 15 12 14 15 12 14 15 13 16 17 13 16 17 13 16 17 10 20 10 20 10 20 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 11 21 11 21 11 21 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 8 20 8 20 22 42 22 42 9 21 9 21 23 43 23 43 24 44 24 44 25 45 25 45 1 24 1 24 2 25 2 25 3 22 3 22 4 23 4 23 3 20 3 20 4 21 4 179.9112 -0.4046 -4.2104 175.6345 -1.0334 179.4042 178.9784 -0.4889 -98.5302 25.1185 143.6285 23.0397 146.6884 -94.8016 146.6391 -89.7122 28.7978 -98.2926 25.4289 143.9858 146.6982 -89.5802 28.9767 23.2358 146.9574 -94.4857 -14.2459 167.2579 108.4061 -70.0901 -136.2833 45.2206 107.9712 -70.5836 -14.6036 166.8416 -136.4569 44.9883 -23.1078 94.2975 -143.474 -146.876 -29.4707 92.7578 94.5626 -148.0321 -25.8036 -23.1743 -143.395 94.2749 -147.0156 92.7637 -29.5664 94.3733 -25.8473 -148.1774 14.4513 -167.5466 -103.9689 74.0332 133.631 -48.3669 -175.8759 -56.0941 64.4531 -63.8986 55.8832 176.4304 60.6961 -179.5221 -58.9749 58.8835 179.3951 -61.1975 -54.4565 66.0551 -174.5375 -177.4603 -56.9486 62.4588 14.2581 -167.3699 133.3606 -48.2674 -104.3651 74.0069 179.1944 -61.2818 58.8359 65.8649 -174.6113 -54.4936 -56.9684 62.5555 -177.3269 -55.6941 64.9618 -175.3742 56.4436 177.0995 -63.2365 -179.1782 -58.5223 61.1417 -0.0885 -178.2615 178.5135 0.3405 178.3194 -2.5156 -0.0516 179.1134 0.2806 -178.2223 178.9437 0.4408 178.4764 -2.8374 0.0328 178.719 -178.2344 2.1275 -0.3872 179.9747 -178.7292 1.9707 -0.4936 -179.7937 179.5056 -0.1783 0.3164 -179.3676 179.3875 -0.4463 0.7046 -179.1292 -179.373 0.1578 0.2676 179.7985 -179.384 0.0826 -0.0564 179.4102 0.023 -179.5588 179.7078 0.126 0.0087 -179.4592 179.8606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2222999999998 AuxInfo=1/0/N:14,15,16,17,20,21,18,19,6,7,12,13,10,11,24,25,22,23,8,9,5,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:49OOOOCCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s5;s5;s8s10;s9s11;s8;s8;s9;s9;s10;s11;s12;s13;s1s18;s2s19;s3s20s22;s4s21s23;s6;s6;s7;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.357489 0.000000 2.776818 8.193072 0.000000 8.189187 2.776697 9.721913 0.000000 4.978180 4.978038 5.641753 5.641634 0.000000 6.035102 5.451072 6.032432 6.491164 1.558795 0.000000 5.453453 6.034819 6.491684 6.032291 1.558767 2.581405 0.000000 5.637304 6.055465 4.970799 7.547546 2.542033 1.557059 3.715352 0.000000 6.050883 5.637565 7.543890 4.971113 2.542121 3.717760 1.557238 5.006591 0.000000 3.645922 5.451155 4.145695 6.444370 1.507244 2.398197 2.558779 2.413911 3.618973 0.000000 5.450056 3.645914 6.444928 4.145536 1.507246 2.558361 2.397962 3.621297 2.413970 2.519196 0.000000 4.141362 6.016858 3.644535 7.436822 2.412209 2.395799 3.578323 1.505967 4.829418 1.397707 3.505770 0.000000 6.013278 4.141501 7.435226 3.644554 2.412315 3.579434 2.395771 4.831208 1.506119 3.504483 1.397724 4.679735 0.000000 6.421004 7.557401 5.403457 8.944947 3.654196 2.540419 4.399979 1.535886 5.861712 3.512573 4.935707 2.509335 5.992406 0.000000 6.409084 5.673383 5.435796 7.624378 3.591503 2.550435 4.969190 1.533978 6.054773 3.482179 4.207522 2.511828 5.547298 2.508130 0.000000 5.662570 6.409194 7.613994 5.437702 3.589107 4.968957 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5.982097 2.566893 6.186957 7.454586 0.000000 8.099548 6.459508 9.003246 5.617818 3.409509 3.728100 2.590605 5.048452 1.556799 4.871583 3.392449 5.607209 2.533727 5.166373 6.186337 2.531379 0.000000 2.434152 5.624409 3.688350 6.716607 2.636624 3.782875 3.352504 3.777448 4.463930 1.411998 3.192651 2.459999 4.174948 4.626880 4.892487 5.128936 5.750391 0.000000 5.536239 2.508761 6.690693 3.737528 2.637275 3.358576 3.779492 4.467496 3.773232 3.192832 1.412828 4.172379 2.455896 5.752181 5.136373 4.882819 4.627545 3.551059 0.000000 3.739304 7.372324 2.509665 8.878066 3.774640 3.784835 4.717357 2.646731 6.154259 2.453032 4.918999 1.412572 6.111463 3.334794 3.192400 7.136345 6.976275 2.856319 5.216992 0.000000 7.258765 3.689335 8.844978 2.434057 3.777613 4.717797 3.784813 6.155482 2.644680 4.923578 2.456347 6.111867 1.411372 6.975601 7.137334 3.186093 3.330978 5.221413 2.856242 7.334089 0.000000 1.401259 6.583852 2.377761 7.937535 3.888014 4.769482 4.605081 4.340693 5.827131 2.427867 4.542219 2.820535 5.579557 5.103567 5.239416 6.425785 7.081741 1.407352 4.715925 2.467083 6.595072 0.000000 6.483195 1.418978 7.901311 2.444731 3.882824 4.606668 4.756345 5.828384 4.323861 4.539640 2.421832 5.575923 2.802815 7.079346 6.433482 5.214671 5.091880 4.713738 1.406381 6.591070 2.452086 5.861977 0.000000 2.445010 7.389290 1.418909 8.928072 4.321185 4.760555 5.158133 3.891198 6.541888 2.800345 5.246809 2.424075 6.400307 4.564049 4.529967 7.311573 7.602543 2.451044 5.426571 1.407763 7.524342 1.423476 6.698047 0.000000 7.288795 2.377794 8.901380 1.401054 4.335930 5.173492 4.768509 6.557212 3.894256 5.262995 2.816510 6.413127 2.428626 7.615240 7.328481 4.523419 4.567038 5.442114 2.465491 7.536126 1.408043 6.712806 1.423383 7.649611 0.000000 7.046974 6.324222 7.092556 6.770622 2.240119 1.104545 2.726328 2.231720 3.328354 3.335648 3.116373 3.334075 3.617966 2.664312 3.122553 4.797788 3.102977 4.693647 4.054320 4.695033 4.817357 5.731479 5.138558 5.722518 5.463799 0.000000 6.430864 5.061173 6.474803 6.133848 2.196739 1.106716 3.500423 2.194392 4.068261 2.930960 2.620333 2.930685 3.657078 3.468060 2.580396 5.580915 4.225447 4.193528 2.939874 4.198444 4.663477 5.147599 4.108699 5.140599 4.844171 1.782870 0.000000 6.249699 7.091791 6.779965 7.048018 2.240308 2.728173 1.104547 3.332200 2.232455 3.115466 3.333496 3.618698 3.336773 3.104596 4.801466 3.122377 2.669099 4.046353 4.693516 4.817248 4.695668 5.136249 5.721918 5.448678 5.732220 2.502586 3.744655 0.000000 4.961099 6.458969 6.107580 6.427106 2.195344 3.501227 1.106505 4.073360 2.193603 2.618914 2.923106 3.660547 2.930039 4.230678 5.585952 2.578362 3.469608 2.929949 4.183889 4.665187 4.194948 4.102017 5.127522 4.828918 5.142519 3.743553 4.340898 1.783317 0.000000 6.490410 8.981938 5.308742 9.950399 4.287519 3.551753 4.638071 2.207268 6.045481 3.933119 5.771434 2.824886 6.590902 1.106336 2.788102 7.102154 6.241786 5.000676 6.563368 3.139867 7.968200 5.181387 7.932745 4.383837 8.557434 3.744893 4.334339 4.025793 4.968294 0.000000 6.213980 8.245534 5.791307 8.794975 3.173832 2.821081 3.053207 2.212400 4.434501 3.244115 4.673735 2.767924 5.216935 1.104234 3.506722 5.391076 4.665315 4.351308 5.745681 3.623580 6.620151 4.933631 7.029600 4.621632 7.411385 2.803323 3.872861 2.294400 3.427815 1.784515 0.000000 7.529733 8.596148 6.760343 9.273720 3.980181 2.877159 4.206560 2.204279 5.302327 4.281023 5.321496 3.499250 5.930058 1.106624 2.770235 6.499609 5.088572 5.591880 6.223327 4.358168 7.245015 6.161543 7.475442 5.633947 7.927793 2.563641 3.648310 3.452630 4.884907 1.790081 1.793139 0.000000 6.444406 6.483059 5.543383 8.162236 3.934535 2.825465 5.298822 2.203547 6.261431 3.706012 4.671305 2.799627 5.915363 3.507275 1.105377 7.695442 6.495273 4.808585 4.643118 3.354085 6.936546 5.141933 5.877721 4.522021 6.916906 3.559934 2.426102 5.347448 5.897886 3.796419 4.376712 3.803307 0.000000 6.697191 8.114700 5.236330 9.641762 4.660642 3.548562 5.712472 2.208833 6.930954 4.210142 5.787851 2.894911 6.937320 2.765359 1.106969 8.261476 7.120083 5.298707 6.054329 3.035861 8.133032 5.371646 7.383558 4.402668 8.324919 4.079237 3.659180 5.466961 6.203410 2.562891 3.794306 3.087509 1.789982 0.000000 7.651512 7.604956 6.671249 8.865462 4.326192 2.836255 5.326087 2.197363 6.245657 4.483636 5.272526 3.521673 6.250588 2.797260 1.106351 7.701307 6.101201 5.800400 5.608541 4.258600 7.358394 6.269294 6.811984 5.610484 7.601504 3.014634 2.764038 5.035694 6.091766 3.171856 3.809929 2.578219 1.790845 1.784119 0.000000 7.983643 6.641416 9.599724 5.109277 4.657119 5.707570 3.546502 6.929323 2.206651 5.784688 4.201373 6.934451 2.888733 7.118851 8.258303 1.106271 2.763447 6.045678 5.285790 8.129551 3.024277 7.374104 5.342351 8.305827 4.387987 5.461569 6.194693 4.078766 3.655681 8.079759 6.371756 7.339137 8.440975 9.128101 8.429102 0.000000 7.487943 7.631074 8.835179 6.567656 4.325030 5.324586 2.835586 6.247999 2.196968 5.271208 4.477558 6.251752 3.520325 6.103202 7.702698 1.106492 2.797759 5.599496 5.792077 7.358823 4.252588 6.803165 6.246151 7.585338 5.605101 5.032286 6.087753 3.014135 2.763181 6.965745 5.194515 6.367946 8.087887 8.433616 7.908736 1.785635 0.000000 6.349516 6.412240 8.107790 5.448926 3.931781 5.295727 2.823804 6.261925 2.203095 4.668520 3.697104 5.914905 2.796864 6.495985 7.695309 1.105171 3.506795 4.634024 4.794287 6.934716 3.347255 5.866506 5.112643 6.898904 4.512545 5.343076 5.892651 3.558534 2.422734 7.323815 5.681901 6.971946 7.865992 8.444583 8.086370 1.788710 1.791391 0.000000 8.167080 6.239270 8.812666 5.742163 3.176584 3.051549 2.822398 4.432535 2.213330 4.677140 3.249215 5.214776 2.772310 4.659493 5.387532 3.507431 1.104473 5.746548 4.360760 6.618981 3.628075 7.035784 4.934493 7.399265 4.636442 2.291109 3.423202 2.804812 3.873654 5.763935 4.381982 4.458755 5.679676 6.368931 5.189311 3.794125 3.809215 4.377200 0.000000 8.511518 7.533572 9.290546 6.671618 3.987811 4.214332 2.884513 5.313877 2.204219 5.330300 4.283011 5.939378 3.499080 5.099469 6.509325 2.766834 1.106611 6.225026 5.595432 7.255068 4.351930 7.482290 6.150534 7.922782 5.635129 3.459395 4.887862 2.575560 3.654579 6.125055 4.475638 4.939757 6.980916 7.350913 6.376314 3.080687 2.575244 3.800998 1.793709 0.000000 8.875294 6.455703 9.943121 5.201531 4.283886 4.631590 3.551732 6.041927 2.204963 5.769086 3.925226 6.585840 2.816030 6.239590 7.095589 2.789649 1.105831 6.557134 4.992196 7.963884 3.126899 7.929905 5.159381 8.539700 4.373994 4.020493 4.955282 3.749211 4.333725 7.324460 5.769007 6.112543 7.315657 8.075516 6.958085 2.563253 3.176921 3.795904 1.783686 1.790262 0.000000 2.656045 5.221582 4.540449 6.051823 2.932011 4.332860 3.392337 4.635965 4.192272 2.197504 3.042598 3.461545 3.778212 5.462329 5.799005 4.626869 5.628782 1.094511 3.375583 3.950626 4.645059 2.162793 4.297513 3.438051 4.861306 5.152618 4.692794 4.275411 2.827287 5.939303 5.065244 6.364520 5.662297 6.301341 6.637690 5.458292 5.214046 3.970367 5.786024 6.169208 6.307627 0.000000 5.134729 2.797318 6.010508 4.626498 2.912470 3.383508 4.312034 4.176564 4.621598 3.016708 2.187132 3.750884 3.452969 5.610877 4.621164 5.779728 5.455966 3.352115 1.097890 4.615757 3.954031 4.278263 2.183888 4.822861 3.463413 4.271599 2.830358 5.134419 4.664266 6.292931 5.762947 6.152731 3.970106 5.452040 5.213754 6.282777 6.617473 5.637314 5.067597 6.360073 5.927923 3.423868 0.000000 4.623011 8.213166 2.789526 9.807331 4.631130 4.329103 5.558395 2.933943 7.014326 3.454004 5.828808 2.191426 7.029957 3.402184 3.050055 8.050906 7.689140 3.954286 6.100271 1.098002 8.270582 3.461502 7.482350 2.179836 8.464221 5.145956 4.695971 5.500276 5.587657 2.903847 3.912599 4.324891 3.327295 2.520065 4.073130 9.048879 8.206647 7.919926 7.239959 7.901914 8.703165 5.048524 5.435337 0.000000 8.096880 4.535214 9.776977 2.646326 4.644439 5.568109 4.346391 7.025675 2.952875 5.841614 3.461716 7.039488 2.201873 7.702400 8.058795 3.067201 3.418224 6.110127 3.950296 8.278919 1.094438 7.490519 3.435037 8.458807 2.157500 5.511871 5.590454 5.165309 4.709745 8.721000 7.258036 7.905332 7.925428 9.059795 8.213278 2.532052 4.090580 3.340638 3.932369 4.337418 2.911594 5.467103 5.048026 9.217758 0.000000 0.993543 7.846591 2.133771 9.310547 5.830360 6.711754 6.440266 6.156524 7.610678 4.386594 6.356933 4.626016 7.331212 6.816807 6.888897 8.004405 8.944567 3.246208 6.360333 3.848060 8.214024 1.958776 7.342017 2.444451 8.215127 7.680716 7.038432 6.959842 5.782114 6.690070 6.646049 7.906837 6.734015 6.822830 7.967959 8.928481 8.350542 7.285897 8.963812 9.316383 9.760741 3.617436 5.851869 4.552645 9.069953 0.000000 6.689133 0.986441 7.914284 3.673297 5.195762 5.683357 6.371563 6.605336 6.210445 5.415100 3.998937 6.208483 4.731001 8.053407 6.847175 7.138788 6.969503 5.421056 2.606678 6.933627 4.441617 6.220786 2.005539 6.924911 3.234558 6.405201 4.953363 7.299920 6.672109 8.755240 8.200111 8.507719 6.025222 7.679238 7.315305 7.321677 8.150148 6.927869 6.660423 8.014846 7.090362 5.150579 2.482925 7.721253 5.370033 7.395783 0.000000 3.675156 9.091942 0.986391 10.832609 6.210682 6.383611 7.031280 5.207221 8.476211 4.729861 7.192373 4.000464 8.381708 5.656015 5.434736 9.242150 9.452171 4.442438 7.279652 2.607458 9.510082 3.236186 8.539991 2.006414 9.577241 7.300915 6.709824 7.166061 6.706703 5.105829 5.882493 6.668120 5.459504 4.907307 6.497035 10.262319 9.428887 8.832183 9.180638 9.693718 10.429526 5.376426 6.545229 2.473488 10.457668 3.093216 8.506634 0.000000 8.448865 2.132226 10.155839 0.993625 6.148667 6.877586 6.708024 8.206139 5.836132 6.906313 4.621113 8.005258 4.386139 9.390338 8.777424 6.333139 6.412414 6.929882 3.844958 9.010922 3.245681 8.054665 2.442756 9.018084 1.957671 7.220706 6.356421 7.680474 7.026745 10.297742 9.272608 9.695064 8.191723 9.761614 9.044570 6.041002 7.429956 6.236469 6.428393 7.489543 6.063629 6.300945 4.556405 9.916830 3.607875 9.332601 3.090134 10.850665 0.000000 0.3012160 0.1517591 0.1309569 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 287 287 288 288 288 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 19701 NPrTT= 100278 LenC2= 17268 LenP2D= 54223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 286 286 287 287 287 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1113.54044473544 -1113.65921146267 -0.118766727229 -1113.98087897944 -0.321667516774 -1113.99974213912 -0.018863159682 -1114.07192292912 -0.072180789999 -1114.07523089127 -0.003307962151 -1114.07545180728 -0.000220916010 -1114.07552791868 -0.000076111392 -1114.07553302050 -0.000005101823 -1114.07573421857 -0.000201198071 -1114.07574623012 -0.000012011551 -1114.07574491744 0.000001312681 -1114.07574647972 -0.000001562275 -1114.07574651343 -0.000000033711 -1114.07574651434 -0.000000000910 -1114.07574651445 -0.000000000111 -1114.07574651451 -0.000000000060 -1114.07574651 17 1.110301505390e+03 -7.178953897304e+03 2.664695942275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55862852e+00 -5.97109204e-01 1.26593115e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006080318 0.018598051 -0.019910680 0.025821020 0.024380913 0.021386138 -0.022051579 0.031166492 -0.016615386 0.026661015 0.009063370 -0.004807849 0.000234529 -0.011583427 -0.001575375 0.000887772 -0.006041272 0.005803254 -0.001282362 -0.004010476 -0.007529741 0.001657215 -0.005341587 0.001812757 -0.001491493 -0.004544003 -0.003650015 -0.000635186 -0.000013966 0.003091889 -0.002476025 -0.000285235 -0.002941096 -0.000021382 -0.003292331 0.004035721 0.000023939 -0.000311442 -0.001709085 -0.003247598 -0.002986713 -0.000143294 -0.002026590 0.000590737 0.004760595 0.001921714 0.002609523 -0.004355209 0.003500281 -0.002638957 -0.000423303 0.005330296 0.000778487 -0.003402224 -0.002262673 -0.003891974 -0.003981390 0.005244813 -0.004997551 0.002054346 0.002552554 -0.002082798 -0.005552485 0.007554476 -0.007603016 0.002307960 -0.024960775 -0.020061731 -0.014076405 0.013696786 -0.026065474 0.016243034 -0.004279501 -0.006383940 -0.006654012 -0.000682890 -0.003465937 -0.004271958 0.003269800 0.002902490 0.003811990 0.000786190 -0.004584242 0.003273365 -0.003216009 0.004041832 -0.002855113 -0.006647701 0.001630423 0.002611779 0.000694336 -0.000849821 -0.005710262 0.002046603 -0.005315401 0.004064401 0.004867681 0.005386871 0.000209096 -0.006548968 0.001536769 0.002223787 0.001957931 -0.005543466 0.003755515 0.006247868 0.001999269 -0.001343232 -0.002092970 -0.004271752 -0.004992457 -0.004698081 0.005055829 0.001124013 -0.000484073 -0.002638132 0.005379290 -0.002206542 -0.003957539 -0.005547596 0.006219812 0.002309993 -0.001777400 0.002828349 0.004311548 -0.004862606 -0.007020521 0.001494381 0.006657635 -0.007447937 -0.001585082 0.005040509 0.006518537 0.001911677 -0.001502470 -0.015551452 0.010755796 -0.001728189 -0.007534193 0.003538911 0.010923529 -0.012119825 -0.000680542 0.006703661 0.004382490 0.010964445 0.014644564 0.031166492 0.008400173 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1114.10330648815 -1114.10334454618 -0.000038058029 -1114.10334638981 -0.000001843630 -1114.10346819648 -0.000121806672 -1114.10347648500 -0.000008288521 -1114.10347407174 0.000002413265 -1114.10347680866 -0.000002736921 -1114.10347688602 -0.000000077359 -1114.10347688663 -0.000000000613 -1114.10347688671 -0.000000000084 -1114.10347688674 -0.000000000029 -1114.10347689 11 1.108605129191e+03 -7.097334643645e+03 2.625041732944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807135 -18.801967 -18.782436 -18.779049 -9.968866 -9.963870 -9.962156 -9.958472 -9.917648 -9.915254 -9.912086 -9.910901 -9.905318 -9.902019 -9.901378 -9.898837 -9.898500 -9.896948 -9.895780 -9.889045 -9.886392 -9.885742 -9.884020 -9.878863 -9.877759 -0.985845 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1.089886 1.098686 1.108362 1.117608 1.120446 1.124928 1.127727 1.138271 1.141374 1.145839 1.156340 1.159527 1.164366 1.176920 1.212362 1.235012 1.255496 1.280200 1.291013 1.308099 1.333946 1.340011 1.344464 1.374454 1.382124 1.426562 1.463009 1.519325 1.566566 1.717539 1.722138 1.768624 1.774619 22.288860 22.388014 22.526042 22.561292 22.591643 22.603175 22.605514 22.608125 22.639306 22.650536 22.659775 22.666387 22.716070 22.717923 22.722003 22.731522 22.745075 22.785925 22.796865 22.830799 22.835757 41.505730 41.510504 41.537404 41.541476 29.117384 29.117401 29.116948 29.116947 15.955650 15.955654 15.955617 15.955593 15.959138 15.956945 15.959138 15.953403 15.953146 15.952608 15.952059 15.953203 15.952336 15.952209 15.953484 15.955910 15.955913 15.956283 15.956309 15.956290 15.956262 2.507164 2.503799 2.670366 2.674083 1.408961 1.506076 1.544468 1.482001 1.478462 1.716741 1.667030 1.708042 1.721767 1.345789 1.372436 1.348349 1.585052 1.576861 1.554007 1.723907 1.709268 1.475616 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1.929951 2.030716 1.759658 2.226965 1.959689 1.993269 1.977786 2.024757 2.299623 2.242409 2.243333 2.092362 2.250484 2.184216 1.849933 2.206461 2.448788 2.200143 2.271864 2.082440 2.372520 1.738592 2.293430 2.395667 2.012462 1.958642 1.969152 2.086109 1.979049 1.956227 2.072632 1.947883 2.064479 2.041790 2.156287 2.442241 2.572713 2.369237 2.846115 2.337425 2.505153 2.585101 2.090563 2.480150 2.561476 2.315224 2.306301 2.275128 2.213590 2.235910 2.222325 2.244587 2.477120 2.631173 2.554491 2.537147 2.416208 2.117569 2.427760 2.509534 2.751771 2.805709 2.859024 2.933215 3.028586 2.725553 2.867572 2.782744 2.796927 2.707914 3.141568 2.799974 2.893288 2.882359 2.826611 2.935188 2.912549 2.899636 2.739631 2.800330 2.872341 2.739010 2.750603 2.726202 2.724607 2.729067 2.730836 2.706449 2.750756 2.860719 2.664005 2.727880 2.760890 2.756433 2.782491 2.770744 2.741836 3.097325 2.904079 2.885197 3.123601 2.687607 2.833413 2.879784 2.806591 3.018389 3.118945 2.914687 2.961263 3.538503 3.486330 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0.84988 0.86648 0.18753 0.22743 0.21391 1.17439 0.81397 0.76721 0.33932 0.94370 0.77779 0.82872 0.00966 0.04875 0.14452 1.17437 0.81397 0.76238 0.33407 0.94297 0.79795 0.80989 0.01527 0.11181 0.08489 1.17437 0.81395 0.76241 0.33889 0.76746 0.89369 0.88803 0.01344 0.07048 0.14951 1.17439 0.81396 0.76745 0.34285 0.77753 0.86848 0.90285 0.02703 0.10764 0.09021 0.51617 0.26594 0.51485 0.25707 0.51646 0.26923 0.51448 0.25231 0.51163 0.27857 0.51287 0.25625 0.51124 0.27532 0.51092 0.26866 0.51227 0.28346 0.51074 0.26980 0.51183 0.27635 0.51094 0.27446 0.51067 0.26534 0.51326 0.26071 0.51139 0.27729 0.51123 0.27050 0.51037 0.20836 0.51192 0.23942 0.51348 0.25253 0.51195 0.22330 0.47350 0.14494 0.47940 0.14824 0.47977 0.14875 0.47325 0.14478 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 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.434672 -0.490466 -0.488660 -0.434495 0.182785 -0.627241 -0.627399 0.170256 0.173961 0.269901 0.300529 0.370059 0.349776 -0.731953 -0.757319 -0.755694 -0.734817 -0.575454 -0.584168 -0.589691 -0.578826 0.151973 0.152426 0.127751 0.127620 0.217885 0.228083 0.214308 0.233206 0.209799 0.230883 0.213438 0.220417 0.204268 0.219465 0.211814 0.214599 0.223993 0.226026 0.211322 0.218273 0.281272 0.248655 0.233985 0.264745 0.381565 0.372354 0.371488 0.381977 0.00000 -1.67366521e+00 -5.88523127e-01 1.14550171e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2540 -1.4959 2.9116 5.3677 -141.9374 -146.1524 -142.8163 -0.6350 -6.6463 9.9807 1.6980 -2.5171 0.8191 -0.6350 -6.6463 9.9807 -223.7978 3.0526 10.4554 11.0679 4.5915 34.9372 13.3135 12.8231 26.9441 15.8318 -6416.8467 -2953.2724 -1790.6733 -269.5974 72.4171 -6.1205 -9.7429 281.1039 -14.1891 -1608.6556 -1433.9651 -744.1654 42.0533 136.6332 19.1104 0 -1114.1034769 7.613E-9 1.386E-5 1.2624156,-1.871369,0.6089535,-0.4721213,-4.9413863,7.4203901 C01 [X(C21H24O4)] -1.6736652 -0.5885231 1.1455017 @ -0.000002739 -0.000003467 0.000005954 -0.000022858 0.000043248 -0.000053546 -0.000005646 -0.000010035 -0.000008385 0.000000562 0.000004380 0.000005286 -0.000009696 0.000076007 0.000009839 0.000001552 -0.000033795 -0.000022002 -0.000007041 -0.000033759 0.000000529 -0.000023454 0.000014132 0.000009040 0.000018174 -0.000000312 0.000009408 0.000030851 -0.000026594 -0.000012808 -0.000002350 -0.000015768 -0.000006425 -0.000003004 -0.000013939 -0.000000712 -0.000021647 0.000002422 0.000008152 -0.000001138 -0.000016776 -0.000008398 0.000002419 -0.000000814 0.000004548 -0.000001962 0.000009481 0.000001028 -0.000009100 0.000010390 -0.000003293 -0.000000231 -0.000003384 0.000003649 -0.000003704 0.000020877 -0.000013558 0.000004156 -0.000015073 0.000003024 0.000005922 0.000008294 0.000003986 -0.000003516 0.000005683 0.000009323 0.000001427 -0.000014361 0.000040739 0.000002783 0.000007534 -0.000000248 0.000015195 -0.000012650 -0.000006752 0.000007417 0.000005324 -0.000000518 0.000000628 -0.000002794 0.000004977 0.000012661 0.000019957 -0.000008945 -0.000003112 0.000016178 -0.000015099 0.000005126 0.000000830 0.000000663 -0.000011858 -0.000002519 0.000010914 0.000001508 -0.000001933 -0.000006663 0.000002476 -0.000005175 -0.000002025 0.000003346 -0.000005385 -0.000001208 0.000001231 -0.000007021 -0.000001022 -0.000001417 0.000003887 -0.000003586 0.000002623 0.000005393 -0.000005450 -0.000000275 0.000003041 -0.000002107 0.000006174 -0.000001679 -0.000002326 -0.000000725 0.000002369 -0.000009318 0.000009931 0.000006422 -0.000005389 -0.000001052 0.000003605 0.000003466 -0.000002157 -0.000003511 -0.000001133 -0.000000963 -0.000004792 0.000000565 -0.000001165 0.000002790 -0.000001116 -0.000000058 -0.000002902 0.000006673 0.000011391 -0.000033818 0.000041908 -0.000003105 0.000000225 0.000014658 -0.000003578 -0.000000211 0.000003698 316.2222999999998 AuxInfo=1/0/N:14,15,16,17,20,21,18,19,6,7,12,13,10,11,24,25,22,23,8,9,5,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:49OOOOCCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s5;s5;s8s10;s9s11;s8;s8;s9;s9;s10;s11;s12;s13;s1s18;s2s19;s3s20s22;s4s21s23;s6;s6;s7;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000066162 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2222999999998 0 1 AuxInfo=1/0/N:14,15,16,17,20,21,18,19,6,7,12,13,10,11,24,25,22,23,8,9,5,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:49OOOOCCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s5;s5;s8s10;s9s11;s8;s8;s9;s9;s10;s11;s12;s13;s1s18;s2s19;s3s20s22;s4s21s23;s6;s6;s7;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25819.inp" -scrdir="/scratch/" chk=000066162-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 000066162 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000422 0.000071 0.037597 0.011577 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.027440e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2249.5843131016 298 696 298 91 91 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 49 49 49 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 0 316.2222999999998 AuxInfo=1/0/N:14,15,16,17,20,21,18,19,6,7,12,13,10,11,24,25,22,23,8,9,5,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:49OOOOCCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s5;s5;s8s10;s9s11;s8;s8;s9;s9;s10;s11;s12;s13;s1s18;s2s19;s3s20s22;s4s21s23;s6;s6;s7;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.058974 0.000000 2.690208 8.461372 0.000000 8.384664 2.690098 10.129722 0.000000 5.068085 5.137552 5.738173 5.736250 0.000000 6.095986 5.725801 6.137622 6.532035 1.577998 0.000000 5.637274 6.132578 6.524194 6.095543 1.577624 2.651583 0.000000 5.741107 6.827640 5.147270 7.931952 2.548765 1.571352 3.508185 0.000000 6.722294 5.741086 7.914685 5.075726 2.548524 3.505699 1.571602 4.741270 0.000000 3.714172 5.585179 4.213468 6.635073 1.531358 2.404232 2.589371 2.439020 3.849021 0.000000 5.492782 3.763286 6.615683 4.217457 1.530200 2.589581 2.400141 3.848370 2.435235 2.583571 0.000000 4.221661 6.512273 3.764829 7.789678 2.440245 2.403125 3.487511 1.532531 4.867931 1.414394 3.687425 0.000000 6.406657 4.215889 7.766206 3.714042 2.442915 3.487013 2.405168 4.868895 1.532936 3.691322 1.413932 4.845224 0.000000 6.460561 8.192999 5.697996 8.999425 3.407799 2.588205 3.728966 1.557102 5.047160 3.393248 4.868932 2.534647 5.607138 0.000000 6.608851 7.210231 5.580899 8.634220 3.833098 2.575806 4.968107 1.549232 6.051721 3.663019 4.858165 2.568857 5.982236 2.531420 0.000000 7.086660 6.580269 8.597135 5.478982 3.831714 4.965775 2.575105 6.052702 1.549104 4.856948 3.656526 5.982097 2.566892 6.186957 7.454586 0.000000 8.099549 6.459508 9.003246 5.617819 3.409509 3.728100 2.590605 5.048452 1.556799 4.871583 3.392449 5.607209 2.533727 5.166373 6.186337 2.531379 0.000000 2.434152 5.624409 3.688351 6.716607 2.636624 3.782874 3.352503 3.777448 4.463930 1.411997 3.192650 2.459999 4.174948 4.626881 4.892487 5.128935 5.750390 0.000000 5.536239 2.508761 6.690694 3.737528 2.637275 3.358575 3.779492 4.467496 3.773232 3.192832 1.412828 4.172379 2.455896 5.752182 5.136373 4.882819 4.627545 3.551059 0.000000 3.739304 7.372323 2.509665 8.878066 3.774639 3.784835 4.717357 2.646731 6.154259 2.453031 4.918998 1.412572 6.111463 3.334795 3.192400 7.136345 6.976275 2.856319 5.216991 0.000000 7.258765 3.689335 8.844978 2.434057 3.777613 4.717797 3.784813 6.155482 2.644681 4.923578 2.456347 6.111867 1.411372 6.975602 7.137334 3.186093 3.330979 5.221412 2.856241 7.334088 0.000000 1.401259 6.583853 2.377761 7.937535 3.888014 4.769481 4.605081 4.340693 5.827131 2.427866 4.542220 2.820535 5.579557 5.103567 5.239416 6.425785 7.081741 1.407353 4.715925 2.467082 6.595072 0.000000 6.483195 1.418978 7.901311 2.444731 3.882824 4.606668 4.756346 5.828384 4.323861 4.539640 2.421832 5.575923 2.802815 7.079347 6.433482 5.214671 5.091880 4.713738 1.406381 6.591069 2.452086 5.861977 0.000000 2.445010 7.389290 1.418909 8.928072 4.321185 4.760555 5.158132 3.891198 6.541888 2.800345 5.246809 2.424075 6.400307 4.564049 4.529966 7.311572 7.602543 2.451045 5.426571 1.407762 7.524342 1.423476 6.698047 0.000000 7.288795 2.377793 8.901380 1.401055 4.335929 5.173491 4.768509 6.557211 3.894256 5.262995 2.816510 6.413126 2.428625 7.615240 7.328480 4.523418 4.567038 5.442114 2.465490 7.536125 1.408042 6.712806 1.423383 7.649610 0.000000 7.046973 6.324222 7.092556 6.770622 2.240119 1.104545 2.726327 2.231719 3.328355 3.335647 3.116372 3.334075 3.617966 2.664311 3.122552 4.797788 3.102977 4.693646 4.054320 4.695033 4.817357 5.731478 5.138558 5.722518 5.463798 0.000000 6.430864 5.061173 6.474803 6.133848 2.196739 1.106716 3.500423 2.194392 4.068262 2.930961 2.620332 2.930685 3.657079 3.468061 2.580397 5.580915 4.225447 4.193528 2.939874 4.198443 4.663477 5.147600 4.108699 5.140599 4.844170 1.782870 0.000000 6.249700 7.091791 6.779965 7.048018 2.240308 2.728173 1.104546 3.332199 2.232456 3.115466 3.333496 3.618698 3.336773 3.104596 4.801466 3.122377 2.669099 4.046352 4.693515 4.817248 4.695668 5.136249 5.721917 5.448678 5.732220 2.502586 3.744655 0.000000 4.961100 6.458968 6.107580 6.427106 2.195344 3.501227 1.106505 4.073360 2.193603 2.618913 2.923106 3.660547 2.930039 4.230679 5.585952 2.578362 3.469608 2.929948 4.183889 4.665187 4.194948 4.102017 5.127521 4.828918 5.142518 3.743553 4.340898 1.783318 0.000000 6.490410 8.981938 5.308742 9.950399 4.287519 3.551754 4.638070 2.207268 6.045482 3.933120 5.771434 2.824886 6.590902 1.106336 2.788101 7.102154 6.241786 5.000676 6.563368 3.139867 7.968200 5.181387 7.932745 4.383837 8.557433 3.744893 4.334339 4.025793 4.968294 0.000000 6.213980 8.245534 5.791306 8.794976 3.173832 2.821081 3.053207 2.212399 4.434502 3.244116 4.673735 2.767924 5.216936 1.104233 3.506722 5.391077 4.665315 4.351307 5.745682 3.623580 6.620151 4.933631 7.029600 4.621632 7.411385 2.803323 3.872862 2.294400 3.427816 1.784515 0.000000 7.529734 8.596147 6.760343 9.273720 3.980181 2.877159 4.206559 2.204279 5.302327 4.281023 5.321496 3.499250 5.930058 1.106624 2.770235 6.499608 5.088572 5.591879 6.223327 4.358169 7.245015 6.161543 7.475442 5.633947 7.927792 2.563641 3.648310 3.452630 4.884907 1.790081 1.793139 0.000000 6.444406 6.483058 5.543383 8.162236 3.934534 2.825464 5.298821 2.203546 6.261431 3.706012 4.671304 2.799626 5.915363 3.507275 1.105377 7.695441 6.495272 4.808584 4.643118 3.354084 6.936545 5.141933 5.877720 4.522021 6.916905 3.559933 2.426101 5.347447 5.897886 3.796419 4.376711 3.803306 0.000000 6.697191 8.114700 5.236331 9.641762 4.660641 3.548562 5.712471 2.208833 6.930954 4.210142 5.787850 2.894911 6.937320 2.765359 1.106968 8.261475 7.120083 5.298707 6.054329 3.035861 8.133032 5.371646 7.383558 4.402668 8.324918 4.079236 3.659180 5.466961 6.203410 2.562891 3.794306 3.087509 1.789982 0.000000 7.651512 7.604956 6.671249 8.865463 4.326192 2.836255 5.326086 2.197362 6.245658 4.483636 5.272525 3.521672 6.250588 2.797260 1.106351 7.701306 6.101200 5.800400 5.608541 4.258599 7.358394 6.269293 6.811984 5.610483 7.601504 3.014633 2.764038 5.035693 6.091766 3.171856 3.809929 2.578219 1.790844 1.784118 0.000000 7.983643 6.641415 9.599723 5.109277 4.657119 5.707569 3.546502 6.929322 2.206650 5.784687 4.201373 6.934450 2.888732 7.118851 8.258303 1.106271 2.763447 6.045677 5.285789 8.129550 3.024277 7.374103 5.342351 8.305826 4.387987 5.461569 6.194692 4.078766 3.655680 8.079759 6.371756 7.339136 8.440974 9.128100 8.429101 0.000000 7.487943 7.631073 8.835179 6.567655 4.325030 5.324586 2.835586 6.247998 2.196967 5.271207 4.477557 6.251752 3.520324 6.103202 7.702698 1.106491 2.797759 5.599495 5.792076 7.358823 4.252588 6.803164 6.246151 7.585338 5.605100 5.032286 6.087753 3.014135 2.763180 6.965745 5.194515 6.367946 8.087886 8.433615 7.908735 1.785634 0.000000 6.349517 6.412240 8.107790 5.448927 3.931781 5.295727 2.823804 6.261925 2.203094 4.668519 3.697105 5.914904 2.796864 6.495985 7.695309 1.105171 3.506795 4.634023 4.794287 6.934716 3.347256 5.866506 5.112643 6.898904 4.512545 5.343076 5.892651 3.558534 2.422734 7.323814 5.681901 6.971946 7.865991 8.444582 8.086370 1.788710 1.791390 0.000000 8.167080 6.239270 8.812667 5.742164 3.176584 3.051550 2.822398 4.432536 2.213331 4.677141 3.249215 5.214777 2.772310 4.659493 5.387532 3.507431 1.104472 5.746548 4.360761 6.618982 3.628075 7.035784 4.934494 7.399265 4.636441 2.291110 3.423203 2.804812 3.873654 5.763936 4.381983 4.458755 5.679676 6.368931 5.189311 3.794125 3.809215 4.377200 0.000000 8.511518 7.533572 9.290546 6.671618 3.987811 4.214333 2.884513 5.313877 2.204219 5.330300 4.283011 5.939378 3.499080 5.099469 6.509326 2.766834 1.106611 6.225025 5.595432 7.255068 4.351930 7.482290 6.150535 7.922781 5.635129 3.459396 4.887862 2.575559 3.654579 6.125055 4.475639 4.939756 6.980916 7.350913 6.376314 3.080687 2.575244 3.800997 1.793710 0.000000 8.875294 6.455702 9.943121 5.201531 4.283886 4.631590 3.551733 6.041926 2.204963 5.769086 3.925226 6.585840 2.816029 6.239590 7.095589 2.789649 1.105831 6.557133 4.992195 7.963884 3.126899 7.929905 5.159380 8.539700 4.373993 4.020494 4.955282 3.749211 4.333725 7.324461 5.769007 6.112543 7.315656 8.075516 6.958085 2.563253 3.176921 3.795904 1.783685 1.790262 0.000000 2.656045 5.221582 4.540449 6.051822 2.932011 4.332860 3.392337 4.635965 4.192271 2.197503 3.042598 3.461545 3.778212 5.462329 5.799005 4.626868 5.628782 1.094511 3.375582 3.950626 4.645059 2.162793 4.297512 3.438051 4.861306 5.152617 4.692794 4.275411 2.827287 5.939302 5.065244 6.364520 5.662296 6.301340 6.637689 5.458291 5.214045 3.970367 5.786024 6.169208 6.307626 0.000000 5.134729 2.797318 6.010507 4.626499 2.912469 3.383507 4.312033 4.176564 4.621598 3.016707 2.187132 3.750883 3.452969 5.610877 4.621163 5.779728 5.455966 3.352115 1.097891 4.615755 3.954031 4.278263 2.183888 4.822861 3.463413 4.271598 2.830357 5.134419 4.664266 6.292931 5.762947 6.152731 3.970105 5.452039 5.213754 6.282776 6.617472 5.637314 5.067597 6.360073 5.927923 3.423867 0.000000 4.623010 8.213167 2.789526 9.807331 4.631130 4.329103 5.558394 2.933944 7.014327 3.454004 5.828808 2.191427 7.029957 3.402184 3.050055 8.050906 7.689141 3.954286 6.100271 1.098002 8.270582 3.461502 7.482350 2.179836 8.464221 5.145955 4.695971 5.500277 5.587657 2.903847 3.912599 4.324892 3.327296 2.520066 4.073129 9.048879 8.206647 7.919926 7.239960 7.901914 8.703165 5.048524 5.435337 0.000000 8.096880 4.535213 9.776978 2.646326 4.644440 5.568109 4.346392 7.025675 2.952875 5.841614 3.461716 7.039488 2.201873 7.702401 8.058795 3.067202 3.418225 6.110127 3.950296 8.278919 1.094439 7.490519 3.435037 8.458807 2.157500 5.511872 5.590454 5.165310 4.709745 8.721000 7.258037 7.905332 7.925428 9.059795 8.213278 2.532052 4.090580 3.340639 3.932370 4.337419 2.911594 5.467102 5.048026 9.217759 0.000000 0.993543 7.846590 2.133770 9.310547 5.830360 6.711753 6.440266 6.156524 7.610678 4.386593 6.356932 4.626015 7.331212 6.816807 6.888896 8.004404 8.944567 3.246208 6.360333 3.848059 8.214024 1.958775 7.342016 2.444451 8.215127 7.680715 7.038432 6.959842 5.782114 6.690069 6.646049 7.906837 6.734014 6.822829 7.967958 8.928480 8.350541 7.285897 8.963812 9.316382 9.760741 3.617437 5.851869 4.552644 9.069953 0.000000 6.689134 0.986441 7.914284 3.673297 5.195762 5.683357 6.371563 6.605335 6.210445 5.415100 3.998937 6.208482 4.731001 8.053408 6.847175 7.138788 6.969503 5.421056 2.606678 6.933627 4.441616 6.220787 2.005539 6.924911 3.234558 6.405201 4.953362 7.299919 6.672108 8.755239 8.200111 8.507718 6.025222 7.679238 7.315305 7.321676 8.150147 6.927870 6.660423 8.014846 7.090361 5.150578 2.482926 7.721253 5.370032 7.395782 0.000000 3.675156 9.091942 0.986391 10.832610 6.210682 6.383611 7.031280 5.207221 8.476212 4.729861 7.192373 4.000464 8.381709 5.656015 5.434735 9.242150 9.452171 4.442438 7.279652 2.607458 9.510082 3.236187 8.539991 2.006414 9.577241 7.300914 6.709824 7.166061 6.706704 5.105829 5.882493 6.668121 5.459504 4.907307 6.497034 10.262319 9.428886 8.832183 9.180639 9.693718 10.429526 5.376427 6.545229 2.473488 10.457668 3.093217 8.506635 0.000000 8.448866 2.132226 10.155840 0.993626 6.148667 6.877586 6.708024 8.206139 5.836133 6.906313 4.621113 8.005258 4.386139 9.390339 8.777424 6.333139 6.412415 6.929882 3.844959 9.010922 3.245682 8.054665 2.442756 9.018084 1.957672 7.220706 6.356421 7.680474 7.026745 10.297742 9.272608 9.695064 8.191722 9.761613 9.044570 6.041002 7.429956 6.236470 6.428393 7.489544 6.063629 6.300945 4.556406 9.916831 3.607875 9.332601 3.090133 10.850665 0.000000 C21H24O4 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 0 316.2222999999998 AuxInfo=1/0/N:14,15,16,17,20,21,18,19,6,7,12,13,10,11,24,25,22,23,8,9,5,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:49OOOOCCCCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s5;s5;s8s10;s9s11;s8;s8;s9;s9;s10;s11;s12;s13;s1s18;s2s19;s3s20s22;s4s21s23;s6;s6;s7;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3012161 0.1517591 0.1309569 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= 19701 NPrTT= 100278 LenC2= 17268 LenP2D= 54223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 286 287 288 289 290 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1113.60764670515 -1113.71034498360 -0.102698278449 -1114.01895369119 -0.308608707596 -1114.04614432741 -0.027190636214 -1114.09908140753 -0.052937080126 -1114.10317441368 -0.004093006145 -1114.10343494824 -0.000260534557 -1114.10348776703 -0.000052818792 -1114.10349342330 -0.000005656275 -1114.10348681861 0.000006604691 -1114.10349995158 -0.000013132967 -1114.10349875059 0.000001200990 -1114.10350020283 -0.000001452244 -1114.10350021828 -0.000000015448 -1114.10350021888 -0.000000000602 -1114.10350021902 -0.000000000141 -1114.10350021903 -0.000000000012 -1114.10350022 17 1.108604989873e+03 -7.097334676094e+03 2.625041872900e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289132 IEndB= 289132 NGot= 939524096 MDV= 939340707 LenX= 939340707 LenY= 939251462 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523304 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= 770000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 4.99D+02 8.46D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.12D+02 1.47D+00. 147 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 3.65D-01 5.25D-02. 147 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 3.52D-04 1.38D-03. 91 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 4.20D-08 2.14D-05. 12 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 4.31D-12 2.76D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 4.24D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 694 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.814 -0.764 239.152 12.330 -0.947 192.432 516.033 1.103 440.598 32.505 2.661 347.388 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9956.800S 2017-05-31T02:31:37.000+02:00 -18.80713 -18.80196 -18.78243 -18.77905 -9.96885 -9.96386 -9.96216 -9.95847 -9.91766 -9.91525 -9.91210 -9.91088 -9.90531 -9.90202 -9.90138 -9.89884 -9.89850 -9.89695 -9.89578 -9.88905 -9.88640 -9.88574 -9.88402 -9.87887 -9.87776 -0.98584 -0.98111 -0.95573 -0.95188 -0.80372 -0.78211 -0.74467 -0.73508 -0.70785 -0.67394 -0.66500 -0.65961 -0.64292 -0.61819 -0.61595 -0.61015 -0.57933 -0.57583 -0.56576 -0.54468 -0.52053 -0.50642 -0.50601 -0.48722 -0.47506 -0.46406 -0.45631 -0.42829 -0.42678 -0.41195 -0.40526 -0.39425 -0.38843 -0.38771 -0.38355 -0.38069 -0.37508 -0.37120 -0.36893 -0.36340 -0.35113 -0.34718 -0.34233 -0.33880 -0.33657 -0.32860 -0.32383 -0.31259 -0.31078 -0.30533 -0.30316 -0.30263 -0.29960 -0.29758 -0.29487 -0.28792 -0.28489 -0.28110 -0.27538 -0.26759 -0.25773 -0.25362 -0.21231 -0.20461 -0.17991 -0.17445 -0.03716 -0.02961 -0.01886 -0.01050 0.01062 0.01595 0.06449 0.07237 0.07936 0.08249 0.09677 0.09718 0.10045 0.10275 0.10664 0.10993 0.11473 0.11935 0.12279 0.12670 0.12957 0.13425 0.14092 0.14356 0.14757 0.15503 0.15637 0.16284 0.16615 0.16882 0.17057 0.18210 0.18479 0.18750 0.19355 0.19626 0.19943 0.20245 0.20421 0.20720 0.21374 0.21922 0.22839 0.23620 0.23744 0.24719 0.25458 0.25776 0.26878 0.26914 0.27300 0.27636 0.28397 0.28920 0.29753 0.30081 0.30755 0.31224 0.32213 0.32737 0.33145 0.33675 0.33930 0.34763 0.35062 0.35731 0.36181 0.37064 0.37150 0.37926 0.38339 0.38498 0.38913 0.39207 0.39393 0.39785 0.40237 0.40624 0.41212 0.41795 0.42592 0.42830 0.43225 0.43864 0.44474 0.44804 0.46228 0.46867 0.47146 0.48184 0.48296 0.49099 0.50341 0.50913 0.51843 0.52612 0.53528 0.54023 0.54667 0.55166 0.56179 0.56550 0.57275 0.58335 0.59174 0.60820 0.62252 0.63581 0.64402 0.65293 0.67000 0.67405 0.67889 0.68417 0.68794 0.70428 0.71755 0.72762 0.73567 0.74795 0.75693 0.77095 0.77232 0.78180 0.79244 0.79871 0.82453 0.85899 0.86394 0.87539 0.88210 0.88930 0.90217 0.90640 0.91472 0.93317 0.94558 0.96518 0.97425 0.97866 0.98386 1.00456 1.00752 1.02032 1.02711 1.03438 1.03890 1.06422 1.07437 1.08987 1.09868 1.10836 1.11761 1.12045 1.12493 1.12773 1.13824 1.14137 1.14583 1.15633 1.15952 1.16436 1.17692 1.21235 1.23504 1.25551 1.28019 1.29104 1.30809 1.33394 1.34001 1.34448 1.37445 1.38213 1.42655 1.46300 1.51933 1.56657 1.71757 1.72220 1.76863 1.77463 22.28886 22.38802 22.52604 22.56129 22.59165 22.60318 22.60552 22.60813 22.63931 22.65054 22.65978 22.66639 22.71608 22.71792 22.72201 22.73152 22.74508 22.78592 22.79687 22.83080 22.83576 41.50573 41.51051 41.53741 41.54148 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 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.434683 -0.490510 -0.488675 -0.434515 0.183547 -0.627603 -0.627442 0.170448 0.173772 0.269650 0.300151 0.369485 0.349429 -0.732071 -0.757343 -0.755663 -0.734801 -0.575241 -0.584076 -0.589686 -0.578945 0.152061 0.152803 0.127921 0.127709 0.217961 0.228134 0.214367 0.233242 0.209831 0.230889 0.213473 0.220437 0.204284 0.219485 0.211792 0.214603 0.223991 0.226040 0.211359 0.218280 0.281299 0.248662 0.233986 0.264793 0.381569 0.372343 0.371480 0.381980 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O C C C C C C C C C C C C C C C C C C C C C -0.053114 -0.118167 -0.117195 -0.052534 0.183547 -0.181508 -0.179833 0.170448 0.173772 0.269650 0.300151 0.369485 0.349429 -0.077879 -0.113137 -0.105277 -0.079122 -0.293942 -0.335414 -0.355700 -0.314152 0.152061 0.152803 0.127921 0.127709 0.00000 1.76710570e+00 4.01641698e-01 1.08425267e+00 2.94814372e+02 -7.63812090e-01 2.39152205e+02 1.23304772e+01 -9.47252287e-01 1.92431906e+02 -8.5206 -0.0004 0.0004 0.0005 5.3416 9.1977 36.0284 46.6840 50.8157 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0259 46.6625 50.8033 78.7854 83.2010 105.4495 136.7675 155.5342 159.6508 196.2109 215.3452 222.2468 222.6935 230.1056 236.5966 249.7344 253.9807 256.0050 260.2037 265.7126 277.6696 283.2883 286.3031 300.1694 308.1507 322.2955 343.2347 382.6613 405.7863 407.9964 417.3497 425.0122 447.6305 476.5778 479.2600 481.9559 484.0855 508.7924 532.3790 556.5823 573.1843 586.6269 612.1920 631.5737 670.0479 673.2203 703.1253 722.9440 741.1441 746.8187 771.3246 782.3331 800.8139 834.9524 838.5193 847.5686 862.1976 875.5759 877.2412 887.9282 922.8045 923.2626 929.7774 934.0822 953.8144 987.6852 992.1553 1003.8719 1031.5266 1036.8270 1046.4661 1088.2716 1094.7324 1113.9559 1132.4093 1149.1996 1163.5705 1167.8102 1171.2110 1184.4242 1189.3057 1206.2563 1208.2491 1211.6476 1225.6149 1255.7817 1257.3232 1270.9286 1281.0718 1299.5144 1310.3956 1332.7548 1344.3554 1371.5167 1372.0392 1390.4610 1391.0112 1401.9843 1406.8133 1442.2241 1446.5457 1458.4571 1458.7842 1462.1649 1465.4584 1468.7006 1474.1565 1478.5521 1479.0029 1483.4541 1487.4240 1499.4669 1501.6753 1610.3474 1614.1214 1624.4884 1626.0581 2966.3260 2968.7680 2970.7596 2972.3979 2995.1868 2997.2552 3053.5100 3056.4023 3059.8148 3061.8787 3064.0195 3067.2102 3071.5334 3073.9611 3080.4468 3081.6868 3106.2187 3110.7103 3151.1694 3153.1805 3522.7719 3524.7319 3624.4810 3624.6159 5.8586 4.6842 5.3133 4.2095 3.5826 3.0925 4.5478 3.0776 4.7582 3.2265 2.4678 1.0988 1.0664 2.2067 2.9225 1.2823 1.8038 1.5452 1.3610 1.4625 3.2650 4.6638 3.3864 4.0313 2.8173 3.4792 2.7856 2.2322 3.5287 3.7882 3.5374 2.8114 4.1613 1.7321 3.1141 1.7435 1.1660 3.8020 3.6437 4.4722 3.7948 3.9408 4.5805 4.6717 6.7735 6.5022 5.3796 6.0419 3.3099 3.4448 5.0580 4.6194 4.5864 1.5768 1.8259 2.0003 2.7890 1.6459 1.8005 1.4994 2.1543 1.8228 1.4674 1.6292 1.9647 1.9905 1.4211 1.6809 2.1832 1.9880 2.9424 1.9118 1.8724 1.6149 2.2808 1.8110 1.5612 1.7443 2.8834 1.7817 1.9676 2.2034 2.6030 1.7835 1.9369 1.7365 1.7924 1.9609 1.8185 1.5997 1.8021 3.6674 4.6343 1.2006 1.2002 1.2288 1.2239 5.6436 6.2760 3.8699 3.4484 1.0775 1.0739 1.0593 1.0587 1.0768 1.0900 1.0563 1.0565 1.1252 1.1154 3.5416 3.1713 7.8335 7.9623 7.1928 7.2734 1.0350 1.0349 1.0356 1.0356 1.0606 1.0606 1.1019 1.1018 1.1008 1.1005 1.0995 1.0991 1.1000 1.1000 1.0988 1.0987 1.0912 1.0914 1.0921 1.0922 1.0648 1.0648 1.0665 1.0665 0.0045 0.0060 0.0081 0.0154 0.0146 0.0203 0.0501 0.0439 0.0715 0.0732 0.0674 0.0320 0.0312 0.0688 0.0964 0.0471 0.0686 0.0597 0.0543 0.0608 0.1483 0.2205 0.1635 0.2140 0.1576 0.2129 0.1934 0.1926 0.3423 0.3715 0.3630 0.2992 0.4913 0.2318 0.4214 0.2386 0.1610 0.5799 0.6085 0.8163 0.7346 0.7990 1.0114 1.0979 1.7917 1.7363 1.5670 1.8605 1.0712 1.1320 1.7730 1.6658 1.7330 0.6476 0.7564 0.8466 1.2216 0.7434 0.8163 0.6965 1.0809 0.9155 0.7474 0.8375 1.0531 1.1441 0.8242 0.9980 1.3687 1.2592 1.8984 1.3341 1.3221 1.1807 1.7233 1.4091 1.2453 1.4016 2.3303 1.4726 1.6397 1.8890 2.2389 1.5427 1.7142 1.6134 1.6695 1.8661 1.7584 1.5916 1.8232 3.8381 4.9347 1.3307 1.3312 1.3997 1.3952 6.5357 7.3182 4.7426 4.2514 1.3504 1.3464 1.3343 1.3395 1.3685 1.3957 1.3605 1.3616 1.4590 1.4540 4.6916 4.2135 11.9687 12.2226 11.1835 11.3308 5.3659 5.3741 5.3851 5.3906 5.6057 5.6138 6.0535 6.0639 6.0721 6.0787 6.0816 6.0924 6.1146 6.1243 6.1431 6.1476 6.2033 6.2222 6.3893 6.3981 7.7855 7.7943 8.2548 8.2557 0.0521 0.6734 0.5146 1.9105 0.8618 1.5332 1.0839 0.1972 0.9232 2.3741 0.9395 1.2692 0.3146 25.3863 15.1903 138.0437 43.5989 72.5600 15.8560 2.1160 3.5525 9.4598 2.4777 2.4104 3.0580 3.9616 0.8776 1.3936 6.2940 5.4653 7.9389 7.3081 8.7437 92.7092 22.9656 30.1539 110.7826 2.6136 10.3718 4.5899 3.2070 11.3656 26.1078 14.7637 0.0434 1.9424 1.5272 1.3976 0.6223 1.0749 54.2077 28.3765 4.7779 16.2181 9.5728 21.4596 3.3055 20.3620 6.0604 19.0509 6.4402 1.6447 2.6054 0.7014 4.9383 3.8227 0.6145 4.2334 1.5852 8.6690 66.1635 206.0062 170.8186 15.6428 12.0989 43.5868 19.5147 34.4262 16.0061 132.0325 52.6265 19.4045 13.6575 28.7491 14.2862 12.6045 4.9901 238.1219 192.7322 44.0240 21.9483 32.6015 43.8447 13.9351 28.5428 4.3152 18.6275 22.5641 32.0325 52.2940 28.8379 0.3421 0.5522 2.8975 6.3173 9.3380 0.4389 11.3736 6.8160 2.5803 10.1364 102.2544 113.1112 26.9070 26.1994 4.4685 1.8016 30.5971 26.6913 43.9036 44.5086 42.7278 20.4861 8.6642 10.8689 13.9526 1.8026 73.8748 61.2128 37.3317 66.1783 47.9579 25.1174 21.1851 10.0855 6.0076 2.0128 89.6248 88.8989 34.8572 71.1755 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.14 0.08 -0.10 -0.14 0.09 0.11 0.11 0.16 -0.12 -0.11 0.15 0.12 0.00 -0.08 0.00 -0.03 -0.08 0.01 0.03 -0.08 -0.01 -0.04 -0.06 0.05 0.04 -0.06 -0.05 0.02 -0.06 0.01 -0.02 -0.06 -0.01 0.00 -0.03 0.01 0.00 -0.03 -0.01 -0.04 -0.03 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