Gaussian 09 GINC-KIMIK2029 CBGUSER 000065434 EM64L-G09RevD.01 29-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 296.1895999999998 0 1 AuxInfo=1/0/N:17,11,13,9,10,12,15,7,8,20,23,14,16,6,22,21,18,19,1,5,4,3,2/CRV:10.3,11.3,13.3,15.3,16.3,17.3,18.3,22.1/rA:49OOO1OOCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9;s10;s11;s2s12;s13;s15;s14;s16;s2s3s18;s16;s4s18;s5s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s17;s1;s20;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21593.inp" -scrdir="/scratch/" chk=000065434.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 000065434 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 20 20 21 22 23 6 45 14 19 19 21 48 22 49 7 8 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 17 39 16 40 41 18 20 42 43 44 19 21 22 46 23 23 47 1.4294 0.9718 1.4449 1.3579 1.2187 1.364 0.9726 1.3614 0.9727 1.5346 1.5361 1.0919 1.5361 1.0937 1.0982 1.5361 1.0977 1.0977 1.5353 1.0976 1.0961 1.5356 1.0941 1.0965 1.5296 1.097 1.0959 1.5377 1.0972 1.0946 1.5302 1.0944 1.0974 1.524 1.0979 1.5119 1.0977 1.0953 1.4071 1.4048 1.0958 1.095 1.094 1.4728 1.4016 1.3964 1.0883 1.3929 1.3921 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 21 22 1 1 1 7 7 8 6 6 6 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 2 2 2 12 12 17 13 13 13 16 16 40 15 15 18 14 14 14 42 42 43 16 16 19 2 2 3 16 16 22 4 4 18 5 5 20 21 21 22 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 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 45 19 48 49 7 8 24 8 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 12 17 39 17 39 39 16 40 41 40 41 41 18 20 20 42 43 44 43 44 44 19 21 21 3 18 18 22 46 46 18 23 23 20 23 23 22 47 47 107.796 117.0961 109.3365 108.9587 107.4543 108.7427 106.9362 112.3224 111.7533 109.4266 113.6556 111.3343 108.9399 109.1016 107.3554 106.1031 114.2974 109.4913 108.8815 109.4114 109.077 105.2926 115.442 107.8179 110.0474 108.2424 108.8591 105.9998 112.5115 110.7752 107.4604 110.4237 108.7825 106.6497 113.325 108.2433 109.8519 109.2937 109.6863 106.1805 114.779 108.7599 109.2255 108.8076 108.1467 106.8332 111.9599 109.6586 109.5673 108.9235 109.8119 106.7807 110.776 107.3041 109.0216 113.2989 108.7007 107.6216 111.0214 109.6043 110.8588 109.7831 110.122 105.2945 123.2448 118.5983 118.0831 109.9441 111.6231 111.412 106.0913 108.4263 109.1572 121.6168 120.8819 117.4717 128.2623 108.1687 123.5687 121.0252 119.9073 119.066 121.8141 118.222 119.948 119.9028 119.9744 120.1227 119.9362 120.1945 119.8685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 45 19 19 19 14 14 48 48 49 49 1 1 1 8 8 8 24 24 24 1 1 1 7 7 7 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 2 2 2 12 12 12 39 39 39 13 13 40 40 41 41 15 15 20 20 15 15 18 18 16 16 21 21 16 16 19 19 16 16 46 46 4 4 18 18 5 5 20 20 1 1 1 2 2 2 2 2 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 14 14 14 19 19 21 21 22 22 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 8 24 12 17 39 3 18 18 23 20 23 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 2 17 39 2 17 39 2 17 39 16 40 41 16 40 41 16 40 41 42 43 44 42 43 44 42 43 44 18 20 18 20 18 20 19 21 19 21 22 46 22 46 2 3 2 3 4 23 4 23 5 23 5 23 22 47 22 47 21 47 21 47 68.3053 -169.8828 -51.8178 -83.3996 152.4555 36.1728 4.1487 -175.6599 179.6415 1.0966 179.9263 0.0709 -74.1665 162.1478 45.4782 166.2816 42.5959 -74.0736 42.8497 -80.836 162.4944 165.7196 42.5849 -72.0446 -75.4827 161.3825 46.753 49.2414 -73.8934 171.4771 -62.7835 176.0835 60.9025 62.1082 -59.0248 -174.2057 176.6755 55.5425 -59.6385 -73.8635 50.2782 166.4187 49.3145 173.4562 -70.4034 164.0077 -71.8506 44.2898 -53.0052 -174.4037 70.0679 67.898 -53.5005 -169.0289 -177.3135 61.2879 -54.2405 175.7003 -62.173 54.0807 51.3645 173.4912 -70.2552 -65.3519 56.7749 173.0285 -178.0777 60.9008 -55.9934 -57.2708 -178.2924 64.8134 58.758 -62.2635 -179.1578 -65.0327 55.615 175.2024 172.8665 -66.4858 53.1016 57.1729 177.8206 -62.592 -177.1241 61.4244 -54.3841 -55.6782 -177.1297 67.0617 60.9317 -60.5198 -176.3283 -62.9973 54.455 176.7727 174.4086 -68.1391 54.1786 54.2054 171.6577 -66.0246 78.6592 -98.1543 -159.9941 23.1923 -44.5056 138.6809 4.5517 -177.4787 -178.6193 -0.6497 177.5396 -2.0146 0.56 -178.9942 -121.4399 58.7405 60.5241 -119.2956 -178.0789 0.4413 -0.0277 178.4926 179.8841 -0.2607 -0.558 179.2971 178.4482 -1.2157 -0.1247 -179.7886 179.8902 -0.4448 0.0351 179.7001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 294 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= 18145 NPrTT= 91512 LenC2= 15966 LenP2D= 49739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.07D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00288 0.00289 0.00315 0.00369 0.00390 0.00427 0.00528 0.00824 0.01042 0.01207 0.01428 0.01568 0.01808 0.02077 0.02095 0.02135 0.02162 0.02170 0.02177 0.02187 0.02203 0.02319 0.02795 0.02935 0.03352 0.03416 0.03577 0.03641 0.03741 0.03978 0.04205 0.04522 0.04631 0.04712 0.04735 0.04764 0.04795 0.04853 0.04912 0.05383 0.05605 0.05649 0.05733 0.05906 0.06792 0.07624 0.08102 0.08344 0.08370 0.08523 0.08527 0.08630 0.08726 0.08759 0.09147 0.09298 0.11250 0.11717 0.12277 0.12369 0.12504 0.12608 0.12836 0.13798 0.14531 0.15659 0.15950 0.15999 0.16000 0.16008 0.16040 0.16094 0.16235 0.16746 0.18136 0.19988 0.20422 0.21498 0.21904 0.21964 0.22229 0.22312 0.23222 0.23650 0.23877 0.24588 0.24878 0.24994 0.25084 0.25650 0.27000 0.28243 0.28631 0.28788 0.28866 0.28962 0.29044 0.29368 0.29481 0.30089 0.30998 0.31605 0.33897 0.33908 0.33937 0.33943 0.33958 0.33981 0.33988 0.33998 0.34030 0.34075 0.34106 0.34140 0.34197 0.34230 0.34246 0.34290 0.34324 0.34360 0.34391 0.34550 0.34726 0.35043 0.35176 0.37840 0.40650 0.41435 0.41911 0.44785 0.45818 0.46693 0.48109 0.50503 0.52192 0.52733 0.52862 0.52940 0.53287 0.92995 RFO step: Lambda=-2.37202413D-07. 1 2 0.00120399 0.00000089 0.00000082 0.00000031 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 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 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 2.80395 1.87308 2.86156 2.62919 2.37804 2.65231 1.86955 2.65164 1.86944 2.91944 2.91060 2.09914 2.93335 2.09092 2.09430 2.92998 2.09310 2.09348 2.93229 2.09526 2.10152 2.92356 2.09407 2.09220 2.91901 2.09632 2.09565 2.91621 2.09736 2.08860 2.93833 2.09114 2.09568 2.89182 2.09176 2.87661 2.09004 2.08806 2.70261 2.66646 2.08415 2.08449 2.08923 2.83421 2.68361 2.66634 2.06655 2.67315 2.66824 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1.91802 1.91694 1.89425 1.90950 1.85600 1.92248 1.82834 1.85718 2.01669 1.89306 1.93919 1.95043 1.90335 1.89980 1.91066 1.92226 1.87572 2.11548 2.07789 2.08802 1.92393 1.94051 1.91952 1.88733 1.89781 1.89376 2.11009 2.07486 2.09681 2.14916 1.94931 2.18456 2.10372 2.10619 2.07327 2.05483 2.10809 2.11937 2.03743 2.13891 2.10681 2.07327 2.10058 2.10928 0.91346 3.05712 -1.18710 -1.45758 2.64623 0.59092 0.15950 -3.00008 3.10750 0.01092 -3.13789 -0.00441 -1.29529 2.84473 0.83514 2.92477 0.78161 -1.22798 0.79532 -1.34783 2.92575 2.83250 0.70564 -1.30233 -1.33447 2.82186 0.81389 0.79943 -1.32743 2.94778 -1.07341 3.07869 1.07716 1.06963 -1.06146 -3.06299 3.09854 0.96746 -1.03407 -1.26199 0.88351 2.90456 0.84468 2.99017 -1.27197 2.88854 -1.24916 0.77190 -1.00717 -3.13202 1.13282 1.11858 -1.00627 -3.02462 3.11650 0.99165 -1.02670 3.02678 -1.14646 0.88746 0.87109 2.98103 -1.26824 -1.14965 0.96029 2.99421 -3.10045 1.06851 -0.96748 -0.98074 -3.09496 1.15224 1.02878 -1.08544 -3.12143 -1.10339 0.96364 -3.12952 3.05258 -1.16357 1.02646 1.06438 3.13141 -0.96174 -3.06348 1.10496 -0.93658 -0.93575 -3.05049 1.19116 1.08254 -1.03220 -3.07374 -1.06317 1.02964 3.12760 3.10150 -1.08887 1.00909 0.93535 3.02816 -1.15706 1.32345 -1.75353 -2.84923 0.35696 -0.79048 2.41572 0.09594 -3.10293 -3.11063 -0.02631 3.08966 -0.04801 0.01163 -3.12604 -2.19623 0.92693 1.00335 -2.15667 -3.07397 0.02230 0.01079 3.10706 3.14155 0.00791 -0.00389 -3.13754 3.09174 -0.03848 -0.00315 -3.13337 3.13786 -0.01517 -0.01216 3.11800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000020 0.008840 0.001204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.069238e-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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 20 20 21 22 23 6 45 14 19 19 21 48 22 49 7 8 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 17 39 16 40 41 18 20 42 43 44 19 21 22 46 23 23 47 1.4838 0.9912 1.5143 1.3913 1.2584 1.4035 0.9893 1.4032 0.9893 1.5449 1.5402 1.1108 1.5523 1.1065 1.1083 1.5505 1.1076 1.1078 1.5517 1.1088 1.1121 1.5471 1.1081 1.1071 1.5447 1.1093 1.109 1.5432 1.1099 1.1052 1.5549 1.1066 1.109 1.5303 1.1069 1.5222 1.106 1.105 1.4302 1.411 1.1029 1.1031 1.1056 1.4998 1.4201 1.411 1.0936 1.4146 1.412 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 14 21 22 1 1 1 7 7 8 6 6 6 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 2 2 2 12 12 17 13 13 13 16 16 40 15 15 18 14 14 14 42 42 43 16 16 19 2 2 3 16 16 22 4 4 18 5 5 20 21 21 22 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 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 45 19 48 49 7 8 24 8 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 12 17 39 17 39 39 16 40 41 40 41 41 18 20 20 42 43 44 43 44 44 19 21 21 3 18 18 22 46 46 18 23 23 20 23 23 22 47 47 108.661 117.0109 110.7474 111.3584 110.7564 105.4626 108.6038 113.1988 109.5627 109.0984 114.8278 109.0965 107.4702 109.1001 109.4717 106.55 114.153 107.544 108.433 109.6242 110.0753 106.7203 115.0113 108.3387 109.835 108.9095 108.8845 105.4248 112.9485 110.4717 108.3332 109.4239 109.3358 106.086 113.7316 108.6122 110.3101 109.1445 108.8463 105.8959 115.5179 109.0974 110.6856 107.2693 107.6093 106.2136 112.6351 109.8928 109.8261 108.536 109.401 106.3459 110.1491 104.7334 106.3836 115.5632 108.4913 111.1086 111.7508 109.0556 108.8531 109.4686 110.1394 107.4692 121.2134 119.0472 119.6366 110.2311 111.1963 109.9791 108.1274 108.7351 108.5049 120.8936 118.8779 120.1462 123.1514 111.687 125.1531 120.5388 120.6732 118.7876 117.7539 120.7651 121.4283 116.7435 122.5522 120.7026 118.798 120.3487 120.85 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 45 45 45 19 19 19 14 14 48 48 49 49 1 1 1 8 8 8 24 24 24 1 1 1 7 7 7 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 2 2 2 12 12 12 39 39 39 13 13 40 40 41 41 15 15 20 20 15 15 18 18 16 16 21 21 16 16 19 19 16 16 46 46 4 4 18 18 5 5 20 1 1 1 2 2 2 2 2 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 6 6 6 14 14 14 19 19 21 21 22 22 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 8 24 12 17 39 3 18 18 23 20 23 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 2 17 39 2 17 39 2 17 39 16 40 41 16 40 41 16 40 41 42 43 44 42 43 44 42 43 44 18 20 18 20 18 20 19 21 19 21 22 46 22 46 2 3 2 3 4 23 4 23 5 23 5 23 22 47 22 47 21 47 21 52.5457 175.3603 -67.8119 -83.4775 151.6501 33.9103 9.1329 -171.8754 178.0661 0.6683 -179.7916 -0.2634 -74.1841 163.0154 47.8659 167.6113 44.8107 -70.3387 45.6006 -77.2 167.6506 162.2698 40.4131 -74.6377 -76.4916 161.6517 46.6009 45.7784 -76.0783 168.8709 -61.4348 176.4659 61.7928 61.3638 -60.7355 -175.4085 177.6061 55.5068 -59.1663 -72.3485 50.5773 166.3803 48.3569 171.2826 -72.9144 165.4545 -71.6198 44.1832 -57.6959 -179.4362 64.9179 64.0949 -57.6454 -173.2913 178.5715 56.8312 -58.8148 173.3925 -65.7177 50.8062 49.886 170.7757 -72.7003 -65.9057 54.9841 171.508 -177.6493 61.2079 -55.4469 -56.205 -177.3477 65.9975 58.9357 -62.2071 -178.8619 -63.1893 55.2226 -179.2625 174.9364 -66.6517 58.8632 61.0173 179.4292 -55.0559 -175.5624 63.276 -53.6955 -53.6489 -174.8104 68.2181 61.9957 -59.1659 -176.1374 -60.8213 59.0843 179.2964 177.8055 -62.2889 57.9232 53.6447 173.5502 -66.2377 75.7869 -100.5136 -163.2913 20.4081 -45.3367 138.3627 5.5151 -177.7777 -178.2059 -1.4987 177.0245 -2.7488 0.6646 -179.1088 -125.8874 53.0802 57.447 -123.5855 -176.1134 1.2662 0.6191 177.9987 179.9878 0.4503 -0.2347 -179.7721 177.1272 -2.2194 -0.174 -179.5206 179.7938 -0.8629 -0.6962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1895999999998 AuxInfo=1/0/N:17,11,13,9,10,12,15,7,8,20,23,14,16,6,22,21,18,19,1,5,4,3,2/CRV:10.3,11.3,13.3,15.3,16.3,17.3,18.3,22.1/rA:49OOO1OOCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9;s10;s11;s2s12;s13;s15;s14;s16;s2s3s18;s16;s4s18;s5s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s17;s1;s20;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.133263 0.000000 6.279288 2.319234 0.000000 8.834457 2.800284 3.696826 0.000000 10.344770 6.177504 6.376337 4.750181 0.000000 1.429418 4.772218 5.145121 7.448770 9.068152 0.000000 2.390391 5.056393 5.623908 7.461286 8.340003 1.534557 0.000000 2.411169 4.436977 5.330058 7.184830 9.452596 1.536060 2.550478 0.000000 3.073555 5.669366 5.745482 7.820842 7.974909 2.570232 1.536100 3.919171 0.000000 3.790604 3.071713 4.413425 5.770636 8.466108 2.580846 3.247559 1.536079 4.511726 0.000000 3.896776 5.016382 4.628613 6.937219 7.007351 3.165328 2.596758 4.465828 1.535324 4.687442 0.000000 4.357256 2.455312 3.300419 5.197145 8.382081 3.234835 4.178707 2.554145 5.133852 1.535559 4.887937 0.000000 4.808649 3.926272 3.848728 5.547456 5.638310 3.699748 3.065443 4.603368 2.560560 4.325410 1.529570 4.482627 0.000000 5.822279 1.444929 2.791445 3.850046 7.614844 4.596160 5.271429 3.946716 6.105588 2.588760 5.621385 1.537688 4.834467 0.000000 5.956151 3.932480 3.183189 4.985149 4.894190 4.877634 4.513039 5.712844 3.917050 5.224575 2.536025 4.965152 1.530151 4.981562 0.000000 7.006083 3.413290 3.085980 3.698792 3.676790 5.764223 5.383499 6.284422 5.067819 5.450061 3.872499 5.147383 2.507354 4.722453 1.511872 0.000000 6.726636 2.391760 4.194595 4.087037 8.200083 5.522649 6.122038 4.528801 7.158821 3.074061 6.865319 2.557537 5.996068 1.524034 6.253647 5.791490 0.000000 7.144650 2.293570 2.374716 2.416695 4.148692 5.813089 5.682981 6.005963 5.719746 4.905651 4.655645 4.416640 3.284033 3.651035 2.568665 1.407065 4.607728 0.000000 6.345375 1.357948 1.218681 2.803916 5.620115 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2.914008 6.376856 6.487702 2.877480 5.731033 4.717726 7.643013 6.371317 8.111873 7.556473 3.793330 3.672573 4.478487 2.589368 2.410930 6.131175 6.190288 1.770201 0.000000 4.781372 5.917058 5.120992 7.576546 7.114370 4.194454 3.550458 5.584398 2.176500 5.875131 1.109327 5.995065 2.177277 6.643534 2.787345 4.225098 7.945496 5.206452 5.235044 4.907157 6.517955 6.277479 6.987807 3.760077 3.863032 4.353975 6.256905 6.107630 2.481084 2.476962 5.378442 6.933236 0.000000 3.609045 4.840112 3.940220 6.933639 7.648671 2.926560 2.922890 4.255283 2.198218 4.544806 1.108971 4.451371 2.173138 5.258502 2.804161 4.188020 6.637837 4.728806 4.263910 5.282364 6.131222 6.558555 6.934117 2.191215 3.313359 3.919686 4.774131 4.996006 3.101636 2.515889 4.295896 5.646821 1.770399 0.000000 4.548219 3.446502 3.974335 6.082029 9.714940 3.730098 4.928944 2.868943 5.968970 2.179187 5.800289 1.109875 5.645222 2.151784 6.107866 6.381206 2.878437 5.559051 4.143959 7.736600 6.387327 8.332146 7.752169 3.392503 4.786691 5.578569 2.589805 3.779420 6.857559 6.434195 3.090057 2.473402 6.831173 5.186068 0.000000 3.950984 2.726793 2.653013 5.446864 8.404502 2.887887 3.899087 2.775556 4.609106 2.196139 4.165230 1.105239 4.012877 2.152898 4.406154 4.870899 3.516354 4.297985 2.946336 6.259704 5.390176 7.037842 6.682679 2.149765 3.783575 4.796307 2.936156 3.840961 5.521697 5.139142 2.614634 3.099357 5.154923 3.523158 1.771552 0.000000 4.636539 3.036798 3.287262 4.966635 5.992634 3.281570 2.810723 3.932662 2.856091 3.472121 2.184892 3.662047 1.106582 3.964273 2.176284 2.728740 5.064149 2.955167 2.801272 3.827555 4.168685 4.814401 4.971443 2.861234 2.239309 3.830761 4.811598 4.514349 3.263701 3.861284 2.697526 4.415907 3.095296 2.522224 4.722182 3.213159 0.000000 5.579692 4.557106 4.660120 5.835901 5.305288 4.427223 3.419797 5.315363 2.811345 5.065331 2.185833 5.426159 1.108989 5.670299 2.189328 2.809160 6.674643 3.685272 4.144041 3.311425 4.727738 4.436866 5.054722 4.177545 2.943133 4.229206 6.264978 5.683583 2.638781 3.818261 4.180342 5.943985 2.552765 3.094070 6.479325 4.948241 1.773451 0.000000 6.341276 2.112781 2.462194 4.017731 8.128543 5.225160 6.038472 4.744270 6.739686 3.541141 6.065410 2.165692 5.411238 1.106910 5.297809 5.099964 2.187942 3.965452 2.553997 6.379434 4.533854 6.732534 5.948183 4.554145 5.607792 6.924008 4.837104 5.658022 7.511251 7.415704 3.806932 3.891767 6.971132 5.521567 2.453508 2.431395 4.556085 6.240222 0.000000 6.690812 5.106182 4.078694 5.837763 4.861140 5.705957 5.192807 6.739416 4.269443 6.416384 2.843852 6.174264 2.182633 6.206134 1.106004 2.159331 7.473674 3.457465 4.042204 2.614082 4.605398 4.018543 4.845095 5.006432 4.984468 6.169400 7.454183 7.405611 4.427816 4.925973 5.749334 7.407728 2.600750 3.195150 7.135241 5.400081 3.085621 2.506873 6.352925 0.000000 5.852403 3.891482 2.425817 5.093000 5.715725 4.820854 4.778820 5.691160 4.238994 5.264139 2.764585 4.709352 2.179222 4.747310 1.104952 2.167112 6.143615 2.788940 2.732827 3.347716 4.160278 4.552845 4.890994 3.912254 4.602254 5.870273 6.248622 6.536867 4.785186 4.875167 4.812588 6.274411 3.041347 2.532325 5.585672 3.856753 2.550394 3.093563 4.749496 1.782662 0.000000 7.800659 2.648226 4.379133 3.497390 8.160308 6.542023 7.056603 5.680464 7.994321 4.168966 7.546719 3.540050 6.580974 2.173797 6.629943 5.978388 1.102886 4.620636 3.756362 6.967938 4.512564 6.879785 5.772837 6.193040 6.324960 7.762585 5.950582 6.249984 8.541880 8.841493 4.199031 3.934369 8.510338 7.291050 3.845514 4.319136 5.584858 7.094871 2.491555 7.711930 6.431633 0.000000 6.667253 2.647718 4.763268 4.384584 8.385941 5.406952 5.818917 4.365371 6.964410 2.862614 6.838489 2.897975 5.992156 2.186130 6.457394 6.024210 1.103062 4.879074 4.029436 7.041573 5.026256 7.123893 6.222824 5.331858 5.056338 6.362430 4.773673 4.727815 7.452247 7.810899 2.868615 2.387607 7.884995 6.704815 3.323824 3.873241 4.901609 6.400151 3.106930 7.550100 6.400010 1.786090 0.000000 6.928257 3.394982 4.879769 5.133232 9.572446 5.879558 6.685767 4.760929 7.820972 3.448103 7.597432 2.847181 6.947282 2.172602 7.244586 6.938637 1.105574 5.722760 4.552239 8.095514 5.955294 8.241592 7.281897 5.661635 6.144125 7.270016 4.764215 5.310874 8.495582 8.520510 3.932408 2.994626 8.641360 7.208655 2.685202 3.837201 5.892739 7.566581 2.569438 8.348358 6.918782 1.794973 1.792527 0.000000 0.991192 6.616160 6.346695 9.259065 10.540875 2.031072 2.614194 3.279567 2.814907 4.575872 3.617136 5.039971 4.828779 6.445443 5.941615 7.160275 7.521578 7.416644 6.627799 8.266789 8.724139 9.441474 9.661481 2.426700 3.671564 2.766355 3.412887 3.612299 3.736450 2.246732 4.814863 5.424437 4.223587 3.267265 5.315066 4.469211 4.723613 5.415410 6.899758 6.374847 5.707891 8.479676 7.412533 7.729243 0.000000 8.574382 5.647724 5.233037 5.309508 2.585870 7.398289 6.652859 8.177759 5.925787 7.547992 4.787881 7.421859 3.618175 7.053415 2.736494 2.182032 8.012726 3.453923 4.727326 1.093570 3.907322 2.161670 3.433269 6.838825 6.114632 7.526582 9.028605 8.707144 5.752272 6.767711 6.665783 8.357769 4.629050 5.355465 8.475538 6.904045 4.245463 3.306238 7.280389 2.375780 3.644745 7.993599 7.965563 9.038803 8.365819 0.000000 10.491092 5.047171 5.683138 2.700458 2.741080 9.049888 8.631819 9.109261 8.648128 7.850025 7.705015 7.544996 6.186235 6.407935 5.468965 3.947837 6.641168 3.465925 4.716191 3.452429 2.186330 2.189334 1.099069 8.532252 7.724197 9.479372 9.885569 9.612849 8.639476 9.683220 7.029716 8.205629 8.072475 8.014204 8.480816 7.555046 5.981320 6.065106 6.580153 5.921756 5.970618 6.061568 6.638514 7.698747 10.677233 4.341724 0.000000 9.838803 3.772333 4.762972 0.989324 4.887651 8.401399 8.338727 8.148747 8.686022 6.713665 7.811878 6.190329 6.384827 4.804220 5.802485 4.433547 4.777786 3.254705 3.812678 4.672982 1.983048 3.895645 2.494573 7.862255 7.440981 9.202499 8.758247 8.725613 8.917622 9.694543 6.125756 6.901489 8.424431 7.871008 6.955551 6.410649 5.837057 6.568204 4.875240 6.576697 5.975539 4.002748 4.970453 5.744296 10.205051 5.746233 2.315370 0.000000 11.326927 6.759782 7.050692 4.914260 0.989263 9.959138 9.252412 10.310996 8.923345 9.272533 7.964082 9.128871 6.527507 8.235835 5.760246 4.434271 8.668062 4.719846 6.199170 3.242015 3.938688 1.989644 2.537500 9.474691 8.419921 10.048107 11.189081 10.748092 8.682604 9.910474 8.329504 9.767253 8.036766 8.485347 10.155263 8.957427 6.693857 6.123835 8.456491 5.785939 6.506431 8.238371 8.563665 9.758254 11.327098 3.559647 2.385911 4.686569 0.000000 0.3526970 0.1668672 0.1249158 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= 277 277 277 277 277 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 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= 18145 NPrTT= 91512 LenC2= 15872 LenP2D= 49242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.69D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 274 274 274 274 274 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1075.69526572070 -1075.76941576699 -0.074150046289 -1076.08019074565 -0.310774978656 -1074.31107480843 1.769115937218 -1076.02446894862 -1.713394140194 -1076.23816421311 -0.213695264482 -1076.24015130418 -0.001987091071 -1076.24081573070 -0.000664426524 -1076.24098533866 -0.000169607964 -1076.24099119198 -0.000005853311 -1076.24123979541 -0.000248603439 -1076.24124003288 -0.000000237462 -1076.24124030115 -0.000000268274 -1076.24124059392 -0.000000292771 -1076.24124065454 -0.000000060616 -1076.24124065762 -0.000000003087 -1076.24124065772 -0.000000000099 -1076.24124065778 -0.000000000061 -1076.24124066 18 1.072520735248e+03 -6.670308348312e+03 2.443322643734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27943747e+00 3.29208728e-01 -1.02581542e+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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033416417 0.008262733 0.002890157 -0.003840721 0.003999453 -0.015123968 -0.026154074 0.007995581 0.050234958 -0.016564178 0.024772477 0.008303620 0.012601617 -0.026868607 -0.004841698 0.011257345 0.006200164 -0.016345165 0.007026815 -0.002835384 0.000979044 -0.002161600 -0.002767112 -0.001022199 0.004408569 -0.000869687 -0.002596797 -0.004023309 0.003512670 0.002580964 -0.002239681 -0.000063721 -0.003065182 0.003382112 -0.004680899 -0.002619639 -0.004641990 -0.001431852 0.003882166 -0.023564331 0.023988368 0.002035329 0.007006672 0.002834376 0.003030010 0.010258050 -0.008242574 0.000166983 0.008068460 -0.000831375 -0.004930614 -0.002993163 0.005839037 0.001568541 0.028202254 -0.018781705 -0.030048084 -0.002798974 -0.012530594 0.002003889 0.006851210 -0.020628343 -0.005019699 -0.014723071 0.008108428 0.005886640 0.005358722 0.001745282 -0.002287787 0.013473459 0.002764673 0.006353012 0.006338975 0.003965765 -0.003437332 -0.006673561 0.003131233 -0.002844187 -0.003757285 0.002125484 0.006147088 -0.002848004 -0.003356936 -0.006032550 0.000940564 -0.005630546 -0.004683358 -0.007792095 -0.004928947 0.003313112 0.006185847 -0.004398261 -0.003375913 0.000124248 0.004681192 -0.005224271 0.002440505 -0.006552312 0.003590418 -0.001086622 0.004822237 0.007278611 -0.003318002 0.005233190 0.003190689 0.000536440 -0.004064412 0.007140724 -0.001120116 0.006733291 -0.002894119 0.002717433 -0.002792304 -0.005878749 0.001823724 -0.001567033 0.008029716 0.002709706 -0.005517197 -0.000701197 -0.005002270 0.004905397 0.003858523 0.004819350 0.003395251 0.001629066 -0.002939819 -0.002538728 -0.004985283 -0.005473255 0.003180411 0.001626728 -0.002804664 -0.013968534 0.008739420 0.000978848 -0.004138373 0.000126313 0.007286770 0.004826779 -0.003694787 0.011083857 0.008469616 -0.005550677 0.014055648 0.004492344 -0.007382467 0.050234958 0.009795615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1076.26418847847 -1076.26420912470 -0.000020646239 -1076.26420809661 0.000001028090 -1076.26420938919 -0.000001292571 -1076.26420940933 -0.000000020147 -1076.26420942957 -0.000000020239 -1076.26420943035 -0.000000000778 -1076.26420943045 -0.000000000096 -1076.26420943044 0.000000000001 -1076.26420943 9 1.070981740293e+03 -6.608110855284e+03 2.413379992880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13238 0.85943 0.94576 0.92598 1.06922 1.07452 1.28537 0.38216 0.30168 0.48408 1.13244 0.85922 0.95191 0.91586 1.13041 1.10283 1.17234 0.34635 0.29671 0.35168 1.13253 0.85915 0.97327 0.87048 1.17631 1.14150 1.05852 0.38317 0.41571 0.23846 1.13231 0.85942 0.94982 0.89882 1.15483 1.02165 1.27677 0.35929 0.28291 0.48507 1.13231 0.85943 0.94945 0.89848 1.03639 1.16595 1.25131 0.26312 0.40613 0.46658 1.17448 0.81407 0.74397 0.54365 0.74453 0.88394 0.90151 0.01293 0.05263 0.16324 1.17429 0.81421 0.72358 0.63285 0.91908 0.86520 0.88070 0.21232 0.08214 0.15300 1.17428 0.81416 0.72298 0.64956 0.88057 0.86577 0.91763 0.13087 0.08579 0.17241 1.17431 0.81420 0.72102 0.64715 0.88038 0.87944 0.88667 0.12750 0.14199 0.14504 1.17428 0.81426 0.72055 0.63536 0.88241 0.90116 0.87625 0.09868 0.17068 0.12999 1.17430 0.81424 0.72228 0.62991 0.86104 0.90921 0.88417 0.06750 0.16801 0.14849 1.17428 0.81419 0.72394 0.63165 0.86364 0.91168 0.89187 0.07495 0.19162 0.14278 1.17431 0.81419 0.72414 0.62903 0.85571 0.91774 0.87889 0.06157 0.20300 0.13921 1.17451 0.81399 0.74667 0.58516 0.79305 0.78752 0.93967 0.03937 0.01417 0.07580 1.17423 0.81411 0.71722 0.72416 0.86773 0.91592 0.90132 0.10334 0.21568 0.16416 1.17445 0.81379 0.75824 0.41626 0.89125 0.90151 0.76742 -0.07595 -0.27674 0.12489 1.17421 0.81431 0.72490 0.70800 0.93107 0.88930 0.90207 0.22333 0.18236 0.18779 1.17420 0.81383 0.74021 0.48388 0.87373 0.90822 0.86564 0.00428 -0.07636 0.19669 1.17459 0.81373 0.79600 0.32377 0.83642 0.78603 0.82563 0.12874 0.12067 0.07149 1.17428 0.81404 0.74323 0.56646 0.88218 0.93763 0.83189 0.18169 0.24938 0.24961 1.17446 0.81381 0.77244 0.35094 0.93730 0.75943 0.82614 -0.02386 0.00093 0.15160 1.17448 0.81397 0.77810 0.30486 0.81472 0.89693 0.81028 0.00737 -0.08508 0.13796 1.17421 0.81415 0.73100 0.56594 0.89737 0.89864 0.87636 0.19251 0.16532 0.29211 0.52116 0.28603 0.51461 0.27757 0.51101 0.26460 0.51016 0.27611 0.51333 0.28274 0.51357 0.27455 0.51504 0.30510 0.51308 0.27940 0.51595 0.27195 0.51394 0.28890 0.51474 0.27873 0.51138 0.28112 0.51364 0.24164 0.51763 0.25225 0.51376 0.27180 0.51401 0.24832 0.51499 0.27269 0.50830 0.23582 0.50900 0.25416 0.51037 0.25369 0.50822 0.28600 0.49129 0.18107 0.51144 0.22252 0.51098 0.27376 0.48502 0.15793 0.48486 0.15906 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 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.460561 -0.259735 -0.249079 -0.420893 -0.429158 -0.034952 -0.457390 -0.414029 -0.417696 -0.403620 -0.379155 -0.420597 -0.397787 0.030092 -0.597864 0.504883 -0.737344 0.015689 0.122937 -0.630385 0.236802 0.346421 -0.607615 0.192817 0.207813 0.224392 0.213737 0.203933 0.211885 0.179864 0.207517 0.212107 0.197164 0.206533 0.207502 0.244716 0.230124 0.214434 0.237671 0.212319 0.255881 0.236845 0.235941 0.205775 0.327638 0.266044 0.215262 0.357049 0.356075 0.00000 1.48885081e+00 2.66945366e-01 -1.14596875e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7843 0.6785 -2.9128 4.8234 -127.6960 -126.2964 -143.7490 11.6327 -10.2084 -5.8597 4.8845 6.2841 -11.1685 11.6327 -10.2084 -5.8597 335.7436 32.2280 -6.3110 -19.0003 52.6580 -58.2370 16.6778 -3.1887 10.9033 -6.4051 -6927.2144 -3269.0982 -734.5778 374.5514 -374.8170 171.9245 11.3982 -5.2796 28.3998 -1662.6377 -1240.3440 -684.6559 -59.7437 -24.0487 31.7721 0 -1076.2642094 5.598E-9 4.757E-5 3.6314829,4.6720564,-8.3035393,8.6486263,-7.5896857,-4.3565449 C01 [X(C18H26O5)] 1.4888508 0.2669454 -1.1459688 @ -0.000032153 0.000035036 0.000019592 -0.000243417 0.000186994 -0.000022463 -0.000051936 0.000009519 0.000060229 -0.000047008 0.000033230 0.000010548 0.000048509 -0.000073086 -0.000025200 0.000009534 -0.000001906 -0.000008605 0.000018412 -0.000044106 0.000000740 0.000002819 0.000032358 -0.000018460 -0.000004320 0.000012775 -0.000021853 -0.000010905 0.000003877 0.000040971 0.000003513 -0.000000342 -0.000013229 -0.000061186 -0.000011704 -0.000029277 -0.000017214 -0.000021127 -0.000007938 0.000262748 -0.000151864 -0.000082209 0.000011264 0.000006211 0.000025763 -0.000000860 0.000005768 -0.000010801 0.000001438 0.000041933 -0.000008180 -0.000090790 0.000019136 0.000042304 0.000192400 -0.000120314 0.000011649 0.000016659 -0.000018070 -0.000017475 0.000098083 -0.000078929 -0.000014038 -0.000106706 0.000057981 0.000051056 -0.000004784 0.000040815 -0.000013997 -0.000005068 0.000001195 -0.000001671 0.000001195 0.000014650 0.000000008 0.000000053 0.000019057 -0.000002617 -0.000003551 0.000000012 0.000008250 0.000008978 -0.000002669 0.000003010 -0.000002396 -0.000002702 -0.000000848 -0.000001900 -0.000004569 0.000004385 0.000010604 0.000002910 -0.000006109 0.000007511 0.000010380 -0.000002007 -0.000001997 -0.000000194 0.000003190 -0.000002150 0.000002388 -0.000000143 0.000004631 0.000005065 0.000010947 0.000015156 -0.000003017 0.000014138 0.000005398 0.000008877 -0.000006549 0.000000162 0.000002825 -0.000010942 -0.000030408 -0.000006632 0.000012806 -0.000006038 -0.000001432 -0.000007211 -0.000007265 -0.000000563 -0.000003251 -0.000005406 0.000002393 0.000014738 -0.000001213 -0.000011563 0.000011505 -0.000008576 0.000008449 -0.000001358 0.000003704 -0.000016327 -0.000013782 0.000002941 -0.000001983 -0.000001740 -0.000002398 -0.000007257 0.000006287 0.000016302 0.000006416 0.000003375 0.000007630 0.000010104 -0.000003537 296.1895999999998 AuxInfo=1/0/N:17,11,13,9,10,12,15,7,8,20,23,14,16,6,22,21,18,19,1,5,4,3,2/CRV:10.3,11.3,13.3,15.3,16.3,17.3,18.3,22.1/rA:49OOO1OOCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9;s10;s11;s2s12;s13;s15;s14;s16;s2s3s18;s16;s4s18;s5s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s17;s1;s20;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000065434 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H26O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.1895999999998 0 1 AuxInfo=1/0/N:17,11,13,9,10,12,15,7,8,20,23,14,16,6,22,21,18,19,1,5,4,3,2/CRV:10.3,11.3,13.3,15.3,16.3,17.3,18.3,22.1/rA:49OOO1OOCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9;s10;s11;s2s12;s13;s15;s14;s16;s2s3s18;s16;s4s18;s5s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s17;s1;s20;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11853.inp" -scrdir="/scratch/" chk=000065434-Freq.chk nprocshared=8 mem=31GB #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 000065434 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000282 0.000057 0.031006 0.007976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.197207e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2047.4849120459 282 656 282 87 87 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 0 296.1895999999998 AuxInfo=1/0/N:17,11,13,9,10,12,15,7,8,20,23,14,16,6,22,21,18,19,1,5,4,3,2/CRV:10.3,11.3,13.3,15.3,16.3,17.3,18.3,22.1/rA:49OOO1OOCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9;s10;s11;s2s12;s13;s15;s14;s16;s2s3s18;s16;s4s18;s5s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s17;s1;s20;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.153914 0.000000 6.126919 2.331140 0.000000 8.900294 2.847036 3.799029 0.000000 10.598074 6.406816 6.523420 4.916521 0.000000 1.483787 4.758545 4.976942 7.477273 9.272034 0.000000 2.492612 5.029674 5.448622 7.475405 8.535667 1.544903 0.000000 2.406764 4.465674 5.225177 7.271109 9.739129 1.540224 2.575596 0.000000 3.202579 5.655974 5.576697 7.822020 8.100627 2.609624 1.552264 3.967866 0.000000 3.808794 3.104777 4.344099 5.868154 8.799491 2.594331 3.290231 1.550478 4.582263 0.000000 3.993514 5.008691 4.453485 6.928723 7.104055 3.196920 2.618022 4.519407 1.551700 4.766814 0.000000 4.358780 2.506861 3.247177 5.284992 8.667217 3.246635 4.209841 2.582243 5.192111 1.547083 4.945780 0.000000 4.966220 3.966532 3.732269 5.548981 5.715939 3.799712 3.139940 4.744751 2.592882 4.496350 1.544671 4.627336 0.000000 5.830149 1.514270 2.789394 3.942706 7.900529 4.601563 5.292242 3.982532 6.145129 2.613790 5.656844 1.543193 4.945736 0.000000 6.107919 4.011109 3.126749 4.989813 4.921655 4.984320 4.601078 5.863556 3.976259 5.405730 2.579234 5.122298 1.554900 5.108125 0.000000 7.183289 3.548315 3.130715 3.722456 3.702308 5.896912 5.495204 6.475918 5.139938 5.677252 3.926062 5.350416 2.547382 4.905751 1.522239 0.000000 6.796573 2.411110 4.196022 4.131828 8.482096 5.583987 6.191952 4.629439 7.234780 3.145339 6.924967 2.600240 6.115365 1.530286 6.369393 5.948192 0.000000 7.253254 2.393186 2.450780 2.417223 4.237037 5.878473 5.720837 6.131158 5.734829 5.059679 4.659297 4.567176 3.282925 3.797220 2.572737 1.430160 4.710623 0.000000 6.347790 1.391308 1.258405 2.827477 5.736315 5.017824 5.234619 5.120251 5.485997 4.015931 4.494464 3.224522 3.422686 2.478389 2.991721 2.548997 3.658363 1.499799 0.000000 8.354582 4.721371 4.476195 4.216126 2.396167 7.079917 6.466169 7.689477 5.971901 6.892934 4.829101 6.686369 3.464906 6.161967 2.528633 1.411032 7.053796 2.456046 3.835903 0.000000 8.498159 2.984649 3.548757 1.403541 3.739162 7.076026 6.868504 7.140106 6.980426 5.898966 5.993943 5.446290 4.540196 4.375537 3.861972 2.454334 4.898045 1.420105 2.530885 2.813981 0.000000 9.437642 5.031890 5.152067 3.725256 1.403187 8.083784 7.483963 8.494947 7.164341 7.509726 6.118642 7.296240 4.666253 6.516915 3.833784 2.450529 7.161278 2.835357 4.334584 1.410966 2.432902 0.000000 9.517828 4.329565 4.789822 2.449917 2.468747 8.098502 7.678023 8.267340 7.623425 7.088661 6.630303 6.774877 5.123775 5.761576 4.369913 2.848885 6.206860 2.472378 3.839467 2.453345 1.414571 1.411974 0.000000 2.118296 4.232117 4.032153 6.901783 8.771090 1.110818 2.184007 2.173890 2.759484 2.733826 2.764614 2.840711 3.329392 4.106003 4.254485 5.224081 5.314981 5.202266 4.258713 6.490661 6.478837 7.536393 7.547447 0.000000 3.422202 4.310683 5.100791 6.624067 7.765224 2.174737 1.106468 2.704714 2.181241 2.895319 2.875441 3.920084 2.808815 4.757024 4.280558 4.901726 5.531108 5.015132 4.649091 5.822933 6.039738 6.708351 6.820442 2.626213 0.000000 2.617491 5.930239 6.520657 8.374578 9.349021 2.154754 1.108255 2.878644 2.187385 3.830680 3.556670 4.969289 4.133076 6.112577 5.639433 6.497963 6.851132 6.722353 6.261970 7.385703 7.800679 8.361318 8.564440 3.071712 1.775134 0.000000 2.451963 5.026403 5.569028 7.866304 10.622008 2.151188 3.484568 1.107621 4.752242 2.187315 5.232874 2.742601 5.589389 4.243115 6.580368 7.238878 4.868839 6.824633 5.656058 8.520046 7.845026 9.336261 9.050722 2.586577 3.769186 3.727787 0.000000 2.753112 5.192781 6.199676 7.902864 10.196552 2.163010 2.704737 1.107824 4.227412 2.193272 5.074680 3.521775 5.301741 4.794981 6.571144 7.141687 5.198424 6.837690 5.957717 8.256671 7.764557 9.017364 8.811725 3.074352 2.800452 2.582032 1.777679 0.000000 4.128539 6.189483 6.291343 8.122125 7.857017 3.538479 2.172996 4.741781 1.108765 5.264358 2.179966 6.015253 2.866752 6.846756 4.282293 5.319946 7.834856 6.045715 6.040133 5.919676 7.185070 7.068598 7.649297 3.797756 2.499394 2.471696 5.621334 4.815284 0.000000 2.930023 6.553691 6.260272 8.805920 9.056782 2.884671 2.194928 4.357073 1.112078 5.241151 2.182090 5.795503 3.535415 6.893633 4.758196 6.051562 8.029724 6.681146 6.338567 6.891579 7.976895 8.142125 8.640057 3.079470 3.101570 2.520152 4.956111 4.594886 1.766914 0.000000 4.197439 2.706932 4.181277 5.305847 7.852955 2.792095 2.953581 2.198581 4.145897 1.108133 4.287367 2.182125 3.763573 2.795461 4.749158 4.908227 3.333907 4.372428 3.597740 6.023490 5.177841 6.611204 6.258253 2.917334 2.232658 3.571306 3.105417 2.617966 4.662039 4.984862 0.000000 4.573313 3.580860 5.149169 6.146430 9.382364 3.513698 4.139082 2.170171 5.535535 1.107146 5.824267 2.180252 5.475583 2.914008 6.376856 6.487703 2.877481 5.731034 4.717726 7.643014 6.371318 8.111874 7.556473 3.793330 3.672572 4.478487 2.589368 2.410929 6.131175 6.190288 1.770201 0.000000 4.781372 5.917059 5.120992 7.576545 7.114370 4.194455 3.550459 5.584399 2.176500 5.875131 1.109328 5.995065 2.177277 6.643535 2.787345 4.225098 7.945497 5.206452 5.235043 4.907157 6.517955 6.277478 6.987807 3.760077 3.863033 4.353976 6.256905 6.107631 2.481085 2.476962 5.378443 6.933237 0.000000 3.609045 4.840112 3.940219 6.933639 7.648671 2.926560 2.922891 4.255283 2.198218 4.544806 1.108971 4.451371 2.173137 5.258502 2.804161 4.188020 6.637837 4.728806 4.263909 5.282364 6.131222 6.558555 6.934117 2.191215 3.313359 3.919686 4.774131 4.996006 3.101636 2.515890 4.295896 5.646821 1.770399 0.000000 4.548219 3.446502 3.974335 6.082028 9.714940 3.730098 4.928945 2.868943 5.968970 2.179187 5.800288 1.109875 5.645222 2.151783 6.107866 6.381205 2.878437 5.559051 4.143959 7.736600 6.387326 8.332146 7.752169 3.392504 4.786691 5.578570 2.589805 3.779421 6.857559 6.434194 3.090057 2.473403 6.831173 5.186067 0.000000 3.950984 2.726793 2.653013 5.446864 8.404502 2.887887 3.899088 2.775556 4.609106 2.196139 4.165230 1.105238 4.012877 2.152897 4.406154 4.870899 3.516354 4.297985 2.946335 6.259704 5.390176 7.037842 6.682679 2.149766 3.783574 4.796307 2.936156 3.840962 5.521697 5.139142 2.614634 3.099357 5.154923 3.523158 1.771551 0.000000 4.636539 3.036798 3.287262 4.966634 5.992635 3.281570 2.810724 3.932662 2.856091 3.472121 2.184892 3.662047 1.106582 3.964273 2.176284 2.728741 5.064149 2.955167 2.801272 3.827556 4.168685 4.814401 4.971442 2.861235 2.239308 3.830761 4.811597 4.514349 3.263702 3.861284 2.697526 4.415906 3.095296 2.522224 4.722182 3.213159 0.000000 5.579691 4.557106 4.660119 5.835901 5.305289 4.427223 3.419797 5.315363 2.811345 5.065331 2.185834 5.426159 1.108988 5.670299 2.189328 2.809161 6.674642 3.685272 4.144041 3.311426 4.727738 4.436866 5.054722 4.177545 2.943133 4.229206 6.264978 5.683583 2.638781 3.818261 4.180342 5.943984 2.552765 3.094070 6.479324 4.948241 1.773451 0.000000 6.341277 2.112781 2.462193 4.017731 8.128543 5.225160 6.038473 4.744271 6.739686 3.541142 6.065410 2.165693 5.411238 1.106911 5.297809 5.099963 2.187943 3.965452 2.553997 6.379434 4.533854 6.732534 5.948182 4.554145 5.607792 6.924008 4.837104 5.658023 7.511251 7.415704 3.806932 3.891768 6.971132 5.521566 2.453508 2.431395 4.556085 6.240222 0.000000 6.690812 5.106183 4.078694 5.837763 4.861140 5.705957 5.192808 6.739416 4.269444 6.416384 2.843853 6.174265 2.182633 6.206134 1.106004 2.159331 7.473675 3.457465 4.042204 2.614082 4.605399 4.018543 4.845095 5.006433 4.984468 6.169400 7.454184 7.405612 4.427817 4.925973 5.749334 7.407728 2.600750 3.195150 7.135241 5.400081 3.085622 2.506874 6.352926 0.000000 5.852403 3.891482 2.425817 5.092999 5.715725 4.820854 4.778821 5.691160 4.238994 5.264139 2.764585 4.709352 2.179222 4.747310 1.104952 2.167112 6.143614 2.788940 2.732826 3.347716 4.160278 4.552844 4.890994 3.912255 4.602254 5.870273 6.248622 6.536867 4.785186 4.875167 4.812587 6.274411 3.041348 2.532325 5.585672 3.856753 2.550394 3.093563 4.749496 1.782662 0.000000 7.800659 2.648226 4.379134 3.497391 8.160308 6.542023 7.056604 5.680464 7.994321 4.168966 7.546719 3.540051 6.580975 2.173798 6.629943 5.978389 1.102886 4.620636 3.756363 6.967938 4.512564 6.879786 5.772838 6.193041 6.324960 7.762585 5.950582 6.249984 8.541881 8.841493 4.199031 3.934370 8.510338 7.291050 3.845514 4.319135 5.584859 7.094871 2.491556 7.711931 6.431633 0.000000 6.667253 2.647718 4.763268 4.384584 8.385942 5.406952 5.818918 4.365370 6.964409 2.862614 6.838489 2.897975 5.992157 2.186130 6.457394 6.024210 1.103063 4.879075 4.029437 7.041573 5.026256 7.123893 6.222824 5.331858 5.056338 6.362430 4.773673 4.727815 7.452247 7.810898 2.868614 2.387607 7.884995 6.704814 3.323824 3.873240 4.901609 6.400151 3.106931 7.550100 6.400010 1.786091 0.000000 6.928257 3.394982 4.879769 5.133232 9.572446 5.879559 6.685767 4.760929 7.820972 3.448103 7.597432 2.847181 6.947282 2.172602 7.244585 6.938636 1.105574 5.722760 4.552239 8.095514 5.955294 8.241592 7.281896 5.661636 6.144125 7.270016 4.764215 5.310875 8.495582 8.520510 3.932408 2.994627 8.641361 7.208654 2.685202 3.837200 5.892739 7.566581 2.569438 8.348359 6.918782 1.794972 1.792528 0.000000 0.991192 6.616160 6.346695 9.259065 10.540875 2.031071 2.614194 3.279567 2.814906 4.575872 3.617136 5.039971 4.828778 6.445442 5.941615 7.160275 7.521578 7.416644 6.627799 8.266789 8.724139 9.441473 9.661480 2.426699 3.671563 2.766355 3.412886 3.612299 3.736449 2.246731 4.814863 5.424437 4.223588 3.267265 5.315066 4.469211 4.723613 5.415409 6.899758 6.374847 5.707891 8.479676 7.412533 7.729243 0.000000 8.574382 5.647724 5.233036 5.309507 2.585870 7.398288 6.652860 8.177759 5.925788 7.547992 4.787881 7.421858 3.618175 7.053414 2.736493 2.182032 8.012726 3.453922 4.727325 1.093570 3.907322 2.161670 3.433269 6.838825 6.114632 7.526582 9.028604 8.707145 5.752272 6.767711 6.665783 8.357769 4.629049 5.355465 8.475538 6.904044 4.245463 3.306239 7.280388 2.375780 3.644745 7.993599 7.965563 9.038802 8.365819 0.000000 10.491091 5.047171 5.683138 2.700458 2.741079 9.049887 8.631819 9.109260 8.648127 7.850025 7.705014 7.544996 6.186234 6.407934 5.468964 3.947836 6.641168 3.465925 4.716191 3.452429 2.186329 2.189334 1.099069 8.532252 7.724196 9.479372 9.885569 9.612849 8.639476 9.683219 7.029715 8.205629 8.072474 8.014203 8.480815 7.555045 5.981319 6.065105 6.580152 5.921756 5.970617 6.061568 6.638514 7.698747 10.677232 4.341723 0.000000 9.838803 3.772333 4.762972 0.989324 4.887651 8.401400 8.338727 8.148747 8.686022 6.713664 7.811878 6.190329 6.384827 4.804220 5.802485 4.433547 4.777786 3.254705 3.812679 4.672982 1.983048 3.895646 2.494573 7.862256 7.440981 9.202499 8.758247 8.725613 8.917622 9.694542 6.125756 6.901489 8.424431 7.871008 6.955551 6.410649 5.837057 6.568204 4.875240 6.576697 5.975539 4.002749 4.970453 5.744296 10.205051 5.746233 2.315370 0.000000 11.326926 6.759783 7.050691 4.914260 0.989262 9.959137 9.252413 10.310996 8.923345 9.272533 7.964082 9.128871 6.527507 8.235835 5.760245 4.434270 8.668062 4.719846 6.199169 3.242015 3.938688 1.989644 2.537500 9.474691 8.419920 10.048107 11.189080 10.748092 8.682604 9.910474 8.329504 9.767253 8.036765 8.485347 10.155263 8.957426 6.693857 6.123835 8.456491 5.785939 6.506430 8.238372 8.563666 9.758254 11.327097 3.559647 2.385911 4.686569 0.000000 C18H26O5 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 0 296.1895999999998 AuxInfo=1/0/N:17,11,13,9,10,12,15,7,8,20,23,14,16,6,22,21,18,19,1,5,4,3,2/CRV:10.3,11.3,13.3,15.3,16.3,17.3,18.3,22.1/rA:49OOO1OOCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9;s10;s11;s2s12;s13;s15;s14;s16;s2s3s18;s16;s4s18;s5s20;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s17;s1;s20;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3526970 0.1668672 0.1249158 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= 18145 NPrTT= 91512 LenC2= 15872 LenP2D= 49242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.69D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 274 274 274 274 274 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1075.74038394869 -1075.75597276673 -0.015588818038 -1076.04985618917 -0.293883422433 -1074.68565715881 1.364199030358 -1076.12528948960 -1.439632330796 -1076.25836056595 -0.133071076344 -1076.26331740946 -0.004956843513 -1076.26387810587 -0.000560696404 -1076.26396153795 -0.000083432086 -1076.26396556093 -0.000004022983 -1076.26422093500 -0.000255374069 -1076.26422100176 -0.000000066758 -1076.26422141411 -0.000000412344 -1076.26422172496 -0.000000310853 -1076.26422181659 -0.000000091633 -1076.26422181956 -0.000000002969 -1076.26422181980 -0.000000000237 -1076.26422181984 -0.000000000041 -1076.26422181984 0.000000000000 -1076.26422182 19 1.070981598756e+03 -6.608110645259e+03 2.413379912638e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738748. IVT= 261640 IEndB= 261640 NGot= 4160749568 MDV= 3364343273 LenX= 3364343273 LenY= 3364263308 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 4160748792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807491387. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 3.46D+02 1.02D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.03D+02 2.96D+00. 147 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 3.17D-01 5.63D-02. 147 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 1.65D-04 1.02D-03. 78 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.85D-08 1.05D-05. 5 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.46D-12 9.33D-08. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 8.36D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 674 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.703 -10.155 231.214 -20.820 -6.631 151.165 401.298 -30.024 404.632 -66.465 -15.103 296.165 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4484.400S 2017-05-29T21:31:52.000+02:00 -18.80501 -18.80296 -18.79158 -18.75092 -18.74539 -10.02281 -9.98568 -9.98224 -9.95375 -9.93722 -9.92850 -9.92067 -9.91936 -9.90276 -9.89597 -9.89361 -9.89157 -9.89120 -9.89056 -9.88862 -9.88738 -9.88502 -9.88269 -0.99549 -0.98365 -0.98156 -0.91698 -0.91117 -0.79077 -0.73637 -0.73153 -0.71129 -0.70252 -0.68662 -0.66667 -0.64042 -0.61610 -0.59063 -0.58728 -0.57044 -0.54786 -0.54357 -0.51715 -0.49816 -0.49264 -0.48964 -0.47886 -0.46137 -0.44749 -0.44369 -0.41697 -0.41316 -0.40748 -0.40604 -0.39850 -0.39106 -0.38209 -0.37419 -0.37073 -0.36912 -0.36028 -0.35134 -0.34655 -0.34478 -0.34239 -0.33817 -0.33513 -0.32519 -0.32181 -0.31952 -0.31534 -0.30691 -0.30302 -0.29274 -0.29174 -0.28432 -0.28236 -0.27955 -0.27390 -0.26696 -0.26309 -0.25583 -0.24212 -0.22309 -0.21510 -0.20510 -0.19778 -0.06241 -0.03790 -0.01324 0.01465 0.02775 0.04095 0.06242 0.06783 0.07250 0.08619 0.09384 0.09643 0.10243 0.10620 0.11150 0.11598 0.12610 0.13184 0.13999 0.14140 0.14769 0.15173 0.15443 0.15732 0.15880 0.16351 0.16539 0.17172 0.17238 0.17497 0.18104 0.18542 0.18967 0.19184 0.20125 0.20203 0.21145 0.21501 0.21801 0.21952 0.22219 0.22660 0.23235 0.23760 0.24468 0.25190 0.25418 0.26351 0.27207 0.27384 0.28452 0.29429 0.29585 0.29780 0.30327 0.30678 0.31305 0.32459 0.32704 0.33157 0.33381 0.34291 0.34616 0.35361 0.35583 0.35677 0.36414 0.36797 0.37360 0.38417 0.38717 0.38965 0.39842 0.40512 0.40742 0.41333 0.42196 0.43414 0.43756 0.44331 0.45181 0.45392 0.46346 0.46608 0.47317 0.47514 0.48690 0.49579 0.49979 0.50952 0.52228 0.53069 0.54162 0.54854 0.56304 0.57750 0.58183 0.59704 0.60039 0.60927 0.61517 0.64375 0.64778 0.66094 0.68026 0.68700 0.69550 0.71025 0.71520 0.71912 0.73208 0.73954 0.75407 0.76376 0.77099 0.82660 0.83659 0.84096 0.85091 0.85984 0.88098 0.88410 0.89743 0.90892 0.91134 0.92999 0.93612 0.94292 0.95283 0.97270 0.97594 0.98517 1.00420 1.00791 1.02838 1.03899 1.04219 1.05015 1.06761 1.07645 1.09126 1.09596 1.10672 1.11917 1.12546 1.13438 1.14359 1.14895 1.17099 1.18133 1.18263 1.19054 1.21162 1.23536 1.25432 1.26456 1.28486 1.30241 1.32686 1.33907 1.35975 1.37796 1.38821 1.43459 1.45089 1.45865 1.51475 1.68788 1.73022 1.74096 1.75529 1.78935 22.29745 22.46674 22.50205 22.51173 22.55822 22.57151 22.60439 22.60817 22.64044 22.64936 22.66987 22.67547 22.68089 22.69008 22.69071 22.69471 22.70995 22.79532 41.49508 41.52140 41.53572 41.54101 41.57850 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 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.460541 -0.259722 -0.249052 -0.420904 -0.429170 -0.034928 -0.457634 -0.414059 -0.417652 -0.403561 -0.379070 -0.420604 -0.397869 0.030062 -0.597786 0.504833 -0.737303 0.015745 0.122868 -0.630368 0.236798 0.346471 -0.607673 0.192819 0.207890 0.224436 0.213741 0.203943 0.211885 0.179867 0.207506 0.212095 0.197152 0.206514 0.207499 0.244725 0.230156 0.214439 0.237687 0.212299 0.255877 0.236837 0.235932 0.205759 0.327634 0.266041 0.215268 0.357049 0.356072 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 O O O O O C C C C C C C C C C C C C C C C C C -0.132907 -0.259722 -0.249052 -0.063855 -0.073097 0.157891 -0.025308 0.003625 -0.025900 0.016039 0.024596 0.031620 0.046726 0.267748 -0.129611 0.504833 -0.058775 0.015745 0.122868 -0.364327 0.236798 0.346471 -0.392405 0.00000 1.49768683e+00 3.27079937e-01 -1.11865177e+00 2.59703454e+02 -1.01552165e+01 2.31213524e+02 -2.08195595e+01 -6.63083967e+00 1.51165035e+02 -8.2982 -5.9614 -0.0003 0.0003 0.0004 5.5114 24.9158 40.2691 45.9818 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 24.8170 40.1799 45.9285 51.7640 71.7443 93.4226 110.2386 122.6842 140.7073 158.5649 180.2056 190.8095 202.6250 209.2873 218.5726 226.6629 234.2608 238.7086 260.6226 274.7810 280.1463 304.6557 309.1239 310.4183 320.9343 344.8189 348.1105 365.0236 395.1657 411.1492 422.6294 452.3439 487.9833 508.0224 522.8110 543.5784 578.5168 587.4002 610.8828 621.1040 636.9844 699.0521 708.8973 736.0995 748.8936 764.6748 776.7483 790.2008 798.2687 820.3252 845.6052 865.9855 873.2245 897.9213 907.0008 924.1081 955.7118 971.4777 976.9273 985.5598 1010.5535 1013.2562 1033.4715 1043.0280 1060.5065 1072.6938 1083.4415 1098.6715 1106.5508 1112.6148 1127.7071 1133.0571 1155.5870 1166.9858 1172.0900 1178.8140 1189.7076 1204.7969 1231.7579 1232.5136 1245.0363 1260.2038 1263.7412 1279.0656 1284.4944 1290.9512 1298.7390 1310.5221 1314.0499 1325.4093 1333.8999 1336.2803 1337.1396 1339.8893 1355.0029 1357.5668 1371.2967 1390.9097 1393.0417 1398.6515 1446.4031 1454.8546 1459.5560 1463.0601 1465.3981 1467.7822 1470.2131 1475.9308 1482.4741 1487.7326 1489.2677 1497.7248 1590.6042 1599.1732 1630.5921 2943.9975 2954.7889 2967.5856 2974.8536 2976.5697 2980.9401 2986.1266 2989.2677 2993.8619 3000.1995 3001.5959 3015.9944 3019.5464 3028.7512 3037.2933 3044.9832 3048.2110 3058.1181 3066.9864 3090.6595 3103.4129 3104.6300 3165.1232 3553.1246 3579.8051 3581.7737 4.5325 5.6411 5.3996 5.5949 4.2838 6.0217 2.4595 3.0967 3.4316 3.0872 3.0840 3.0296 3.3207 1.9772 2.8626 2.7910 2.2560 3.9072 3.0626 1.1736 3.3964 1.9980 2.8387 1.8129 2.0515 1.9399 1.3863 4.2043 3.6317 2.6608 2.9129 3.6505 2.8089 3.5015 4.2121 4.5887 3.7739 6.1810 3.3987 3.0349 4.5781 2.6442 1.8534 1.6690 2.2101 1.3218 2.0882 3.6439 4.0838 2.1090 1.7643 1.8375 2.3555 2.2321 1.7698 2.1695 1.8943 2.8198 4.0216 3.0160 1.9050 1.7304 3.3441 6.8606 1.7544 2.2092 2.0114 1.9688 2.2834 1.6004 1.7607 1.3978 1.8249 1.2709 1.4247 1.2808 1.4818 1.3144 3.0410 1.4253 1.4029 1.2708 1.3798 1.3204 1.2479 1.3029 1.1542 1.2360 1.3070 1.4616 1.3883 1.4643 2.5626 1.6012 1.3840 1.4428 1.4304 1.2949 5.3579 1.6054 3.7552 1.0693 1.0784 1.0636 1.0796 1.0869 1.0778 1.1100 1.0615 1.0881 1.1751 2.6197 7.6193 8.8293 6.8816 1.0637 1.0812 1.0615 1.0607 1.0640 1.0613 1.0624 1.0652 1.0366 1.0715 1.0850 1.0938 1.0869 1.0957 1.1008 1.1010 1.0988 1.0985 1.1032 1.0984 1.1003 1.0916 1.0922 1.0658 1.0661 1.0661 0.0016 0.0054 0.0067 0.0088 0.0130 0.0310 0.0176 0.0275 0.0400 0.0457 0.0590 0.0650 0.0803 0.0510 0.0806 0.0845 0.0729 0.1312 0.1226 0.0522 0.1571 0.1093 0.1598 0.1029 0.1245 0.1359 0.0990 0.3301 0.3341 0.2650 0.3065 0.4401 0.3941 0.5324 0.6783 0.7988 0.7442 1.2565 0.7473 0.6898 1.0944 0.7613 0.5488 0.5328 0.7303 0.4554 0.7423 1.3406 1.5332 0.8362 0.7433 0.8119 1.0582 1.0603 0.8578 1.0916 1.0194 1.5680 2.2614 1.7260 1.1462 1.0467 2.1044 4.3975 1.1625 1.4978 1.3911 1.4002 1.6473 1.1673 1.3193 1.0573 1.4358 1.0198 1.1531 1.0486 1.2357 1.1241 2.7184 1.2757 1.2812 1.1891 1.2983 1.2727 1.2131 1.2793 1.1470 1.2507 1.3297 1.5128 1.4554 1.5405 2.6995 1.6937 1.4972 1.5667 1.5847 1.4760 6.1260 1.8504 4.6288 1.3335 1.3536 1.3413 1.3659 1.3796 1.3727 1.4247 1.3745 1.4189 1.5356 3.4623 11.3576 13.3035 10.7803 5.4320 5.5619 5.5076 5.5308 5.5540 5.5565 5.5817 5.6082 5.4740 5.6824 5.7594 5.8622 5.8388 5.9220 5.9834 6.0147 6.0151 6.0529 6.1140 6.1820 6.2435 6.1992 6.4468 7.9274 8.0496 8.0584 0.3364 2.7764 0.0569 0.6082 1.4938 1.5205 0.2778 0.3410 2.5584 0.6094 1.4418 0.2670 0.0150 0.7028 0.2113 6.4434 1.5953 1.8950 0.6478 116.1455 4.5542 11.2693 14.5509 70.4031 55.3240 60.1933 68.4111 0.2623 11.0025 4.2009 2.8760 8.4989 9.3738 4.8574 2.9170 15.0804 7.4728 17.7358 0.6726 11.7009 7.8393 10.4586 15.0619 7.7885 24.0875 1.3135 23.8599 5.9747 13.2471 6.0517 2.1145 27.6479 2.6151 21.9112 7.5280 18.2118 13.6425 43.2574 76.7933 19.0509 54.0473 11.5601 31.3238 135.3647 6.2916 14.3574 11.4941 108.5035 25.9110 12.2621 275.2070 114.5847 6.9538 34.2008 102.3773 2.3386 6.8743 24.0911 137.6045 42.8656 57.3360 9.0767 26.9209 4.2598 46.4119 7.7560 12.0436 1.0010 0.7125 3.7941 5.6218 16.9759 17.9119 2.3520 2.1479 1.4605 1.8040 26.7464 5.0695 4.2708 33.3039 3.7420 9.7293 10.0370 16.5965 2.9357 7.4756 1.4467 26.3486 1.6085 35.9583 1.4332 183.3060 142.8793 227.2544 54.4827 36.1112 17.5319 40.5824 6.9365 40.3499 11.0695 34.5600 20.9966 46.6326 4.1723 33.6713 19.1466 24.0412 53.3875 47.8661 64.1853 62.4948 29.4938 28.9974 29.5573 15.1938 2.6723 2.2345 30.8298 46.2616 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.17 -0.03 0.26 -0.01 0.00 -0.05 -0.06 0.01 -0.05 -0.01 -0.01 0.03 0.02 0.00 0.11 0.09 0.00 0.07 -0.03 0.03 -0.04 -0.02 0.01 0.12 0.00 -0.02 -0.16 -0.05 0.05 0.03 0.00 -0.10 -0.15 0.00 0.09 -0.01 -0.02 -0.01 -0.09 0.02 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