Gaussian 09 GINC-KIMIK2026 CBGUSER 000062489 EM64L-G09RevD.01 3-Jun-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 344.23239999999976 0 1 AuxInfo=1/0/N:12,13,21,22,18,25,26,23,17,27,16,14,11,15,19,10,8,24,9,7,20,6,5,4,2,1,3/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,21.3/rA:53OOOOOCCC3CC3CCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6;s2;s6;s1s7;s6;s6;s2s9;s3s7;s4s9;s8;s8;s17;s3s19;s10;s10;s18s20;s4;s21s24;s22s24;s5s19;s7;s9;s11;s11;s14;s14;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s17;s18;s21;s22;s23;s25;s26;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8304.inp" -scrdir="/scratch/" chk=000062489.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 000062489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 25 26 27 27 7 11 9 14 15 20 16 24 27 53 8 10 12 13 11 15 28 17 18 14 16 29 21 22 30 31 34 35 36 37 38 39 32 33 40 41 42 43 19 44 23 45 20 27 23 25 46 26 47 48 25 26 49 50 51 52 1.4334 1.4334 1.4333 1.4334 1.4262 1.3624 1.4268 1.3611 1.4218 0.9724 1.5651 1.4911 1.5755 1.5693 1.5011 1.49 1.0811 1.3949 1.3949 1.5011 1.4902 1.0812 1.3949 1.3949 1.0813 1.0823 1.0962 1.0968 1.0977 1.0978 1.0962 1.0968 1.0823 1.0823 1.0983 1.0956 1.0958 1.0982 1.3948 1.0872 1.3947 1.0837 1.3949 1.493 1.3949 1.3948 1.0866 1.3948 1.0844 1.0867 1.3948 1.3949 1.0866 1.086 1.0958 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 15 16 27 8 8 8 10 10 12 1 1 11 11 15 6 6 17 2 2 14 14 16 6 6 21 1 1 7 7 30 6 6 6 34 34 35 6 6 6 37 37 38 2 2 9 9 32 3 3 3 7 7 40 4 4 4 9 9 42 8 8 19 8 8 23 17 17 20 3 3 19 10 10 25 10 10 26 18 18 20 4 4 25 21 21 24 22 22 24 5 5 5 19 19 51 3 4 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 9 9 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 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 26 26 26 27 27 27 27 27 27 20 24 53 10 12 13 12 13 13 15 28 15 28 28 17 18 18 16 29 16 29 29 21 22 22 30 31 30 31 31 34 35 36 35 36 36 37 38 39 38 39 39 32 33 32 33 33 7 40 41 40 41 41 9 42 43 42 43 43 19 44 44 23 45 45 20 27 27 19 23 23 25 46 46 26 47 47 20 48 48 25 26 26 24 49 49 24 50 50 19 51 52 51 52 52 117.0271 117.0672 107.0563 112.4335 104.5786 111.8143 115.6145 108.5281 103.5645 114.5979 118.4986 121.175 118.8018 113.9669 120.0184 119.9804 120.0012 114.6069 118.4858 121.1841 118.8037 113.9608 120.0306 119.977 119.9924 117.2621 117.4681 119.1463 118.0922 114.8964 112.4988 111.3503 110.9942 107.7735 106.8464 107.1056 110.3207 112.69 112.0823 106.4964 106.834 108.0938 117.5943 117.4679 118.8112 118.1203 114.9014 109.5138 110.6304 108.828 110.3495 109.2813 108.2004 109.5089 109.0432 111.5087 109.2283 108.5765 108.9435 120.0023 120.4062 119.5902 119.9988 123.2637 116.7374 119.9966 119.2877 120.7157 120.7488 119.2507 120.0004 120.0035 121.3422 118.6539 120.0093 122.9574 117.0319 120.0008 119.1954 120.8021 119.9854 120.0063 120.0083 119.997 119.6858 120.3171 119.9894 117.6651 122.3208 109.3379 108.6338 109.0371 110.8874 111.7568 107.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 15 15 24 24 24 16 16 53 53 53 10 10 12 12 13 13 8 8 12 12 13 13 8 8 8 10 10 10 13 13 13 8 8 8 10 10 10 12 12 12 15 15 28 28 1 1 1 11 11 11 28 28 28 6 6 18 18 6 6 17 17 16 16 29 29 2 2 2 14 14 14 29 29 29 6 6 22 22 6 6 21 21 8 8 44 44 8 8 45 45 17 17 27 27 17 17 17 20 20 20 3 3 19 19 10 10 46 46 10 10 47 47 4 4 26 26 4 4 25 25 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 15 15 15 20 20 16 16 16 24 24 27 27 27 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 20 20 20 20 27 27 27 27 27 27 23 23 23 23 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 7 40 41 19 23 9 42 43 25 26 19 51 52 17 18 17 18 17 18 21 22 21 22 21 22 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 30 31 30 31 3 40 41 3 40 41 3 40 41 19 44 19 44 23 45 23 45 32 33 32 33 4 42 43 4 42 43 4 42 43 25 46 25 46 26 47 26 47 20 27 20 27 20 48 20 48 3 23 3 23 5 51 52 5 51 52 18 48 18 48 24 49 24 49 24 50 24 50 21 49 21 49 22 50 22 50 -150.6654 -28.8194 89.9301 119.9573 -59.9967 -150.6626 89.8712 -30.471 150.0047 -29.9678 179.8068 -59.0561 57.3509 -60.0401 119.9995 66.1626 -113.7978 177.5785 -2.3819 -60.0053 119.9917 179.9993 -0.0037 64.2141 -115.7889 -64.5666 174.3253 55.0986 59.6256 -61.4824 179.2908 178.1927 57.0846 -62.1421 -178.4751 62.6411 -59.5605 56.9378 -61.946 175.8524 -66.4216 174.6947 52.493 -4.3434 -151.9126 146.6349 -0.9343 146.3395 24.325 -94.5354 79.6715 -42.343 -161.2035 -72.6029 165.3826 46.5221 -179.9671 0.4602 -0.0067 -179.5795 179.964 -0.1201 0.0036 179.9195 -4.908 -151.9201 146.0795 -0.9327 146.342 -94.3057 24.3754 79.6667 -160.981 -42.2999 -72.6184 46.7339 165.415 179.9977 0.2563 0.0008 -179.7407 -179.9977 0.4443 -0.0008 -179.5587 0.0067 -179.9604 179.583 -0.3842 -0.0005 -179.53 -179.9217 0.5487 -179.9572 -0.0036 0.0095 179.9631 90.0072 -29.7525 -149.1786 -89.9597 150.2806 30.8545 179.9548 -0.5234 0.0005 179.5223 -0.0015 -179.8987 179.7469 -0.1503 0.0015 -178.2325 179.5851 1.3511 -179.9704 -0.0738 0.0022 179.8987 179.9704 -1.8805 -0.0022 178.1469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 117048 LenC2= 18310 LenP2D= 55300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.65D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00253 0.00284 0.00304 0.00398 0.00511 0.00861 0.00926 0.01029 0.01366 0.01520 0.01626 0.01769 0.01891 0.01971 0.02128 0.02140 0.02158 0.02158 0.02158 0.02160 0.02161 0.02167 0.02175 0.02182 0.02192 0.02224 0.02261 0.02295 0.02370 0.02382 0.02518 0.03083 0.03126 0.04273 0.04387 0.05314 0.05329 0.05446 0.05595 0.05612 0.05783 0.05880 0.05959 0.06078 0.06169 0.06415 0.06755 0.07512 0.10945 0.11036 0.11334 0.13108 0.13476 0.13835 0.14055 0.14261 0.14861 0.15333 0.15651 0.15818 0.15922 0.15980 0.15983 0.15993 0.15998 0.16000 0.16001 0.16005 0.16010 0.16027 0.16034 0.16057 0.16082 0.16098 0.16144 0.16299 0.16474 0.17202 0.19224 0.19687 0.21378 0.21906 0.22085 0.22186 0.22330 0.22679 0.22894 0.23449 0.24169 0.24376 0.25200 0.25292 0.25604 0.25713 0.26055 0.27045 0.27195 0.28276 0.29807 0.30169 0.30867 0.33181 0.33228 0.33502 0.33820 0.33874 0.33923 0.33933 0.34029 0.34066 0.34088 0.34093 0.34123 0.34142 0.34170 0.34300 0.34393 0.34414 0.34552 0.35175 0.35207 0.35225 0.35301 0.35442 0.35627 0.35674 0.35726 0.35759 0.35795 0.35852 0.35887 0.36030 0.37313 0.40172 0.41981 0.42277 0.42351 0.42438 0.42692 0.42833 0.44098 0.46226 0.46245 0.46515 0.46544 0.46628 0.46769 0.47211 0.49044 0.52671 0.52966 0.54950 RFO step: Lambda=-2.44988502D-07. 1 2 3 0.00174974 0.00000308 0.00000000 0.00000154 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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0.00023 0.00022 0.00037 0.00036 0.00003 -0.00005 0.00011 -0.00012 -0.00019 -0.00003 -0.00015 0.00007 -0.00013 0.00008 -0.00003 -0.00001 0.00003 0.00005 -0.00005 -0.00012 0.00000 -0.00007 0.00035 0.00033 0.00009 0.00007 -0.00034 -0.00026 -0.00005 0.00003 2.85500 2.86247 2.85565 2.86219 2.77900 2.66075 2.77955 2.66248 2.80843 1.87321 2.92709 2.92801 2.94519 2.94509 2.82554 2.85817 2.07334 2.68637 2.66938 2.82560 2.85816 2.07300 2.69142 2.67124 2.07279 2.07132 2.08774 2.08965 2.08700 2.08676 2.08750 2.08979 2.07311 2.07121 2.09431 2.09644 2.09644 2.09538 2.66071 2.07333 2.67396 2.06808 2.69399 2.85240 2.66789 2.65319 2.07133 2.67666 2.06820 2.06755 2.67768 2.67082 2.06807 2.06787 2.09682 2.09310 2.04757 2.04520 1.89507 1.92402 1.87389 1.95507 1.95770 1.87434 1.87950 1.98665 1.99326 2.10939 2.07330 2.02181 2.08598 2.14957 2.04661 1.98854 1.99468 2.11106 2.07240 2.01988 2.08410 2.14840 2.04946 2.00306 2.00236 2.07702 2.08517 2.02688 1.94827 1.94479 1.91141 1.89496 1.88138 1.88071 1.91095 1.94807 1.94419 1.88039 1.88222 1.89577 2.00228 2.00344 2.07796 2.08483 2.02620 1.85868 1.93188 1.92318 1.92244 1.92879 1.89893 1.85718 1.92171 1.93486 1.92888 1.92306 1.89823 2.14293 2.07917 2.06076 2.12181 2.09960 2.06177 2.06638 2.11212 2.10454 2.02110 2.16437 2.09771 2.12384 2.08261 2.07655 2.12677 2.09629 2.06012 2.09087 2.07727 2.11504 2.01483 2.17697 2.09136 2.09097 2.11886 2.07332 2.08395 2.08155 2.11768 1.88797 1.91040 1.92281 1.91544 1.91818 1.90895 -3.13845 -1.04888 1.05236 3.13155 -0.01604 3.12163 1.03084 -1.07049 -3.12977 0.01930 2.76435 -1.43238 0.66732 -0.87491 2.31674 1.26235 -1.82918 -2.96093 0.23072 -0.85756 2.33861 -2.94473 0.25145 1.27677 -1.81024 -1.11601 3.04520 0.96610 1.00023 -1.12175 3.08234 3.05886 0.93688 -1.14222 3.08528 1.00484 -1.11761 0.97035 -1.11009 3.05064 -1.14134 3.06140 0.93895 -0.03290 -2.70490 2.67581 0.00381 2.84847 0.75280 -1.34597 1.64907 -0.44661 -2.54537 -1.07173 3.11577 1.01701 -3.09330 0.07634 0.00116 -3.11239 3.08488 -0.05707 -0.00771 3.13353 -0.03018 -2.70181 2.67503 0.00340 2.85682 -1.34024 0.75812 1.65644 -2.54062 -0.44226 -1.06117 1.02495 3.12331 -3.08564 0.07655 0.00443 -3.11656 3.08537 -0.06033 -0.00266 3.13483 0.00836 -3.11473 3.12219 -0.00090 0.00454 -3.14008 -3.13671 0.00185 3.12428 -0.01155 -0.03574 3.11161 1.65882 -0.42445 -2.52443 -1.46386 2.73606 0.63608 -3.12997 0.01472 0.00537 -3.13313 -0.00197 -3.13368 3.11909 -0.01261 -0.00155 3.13555 -3.13912 -0.00202 -3.13690 -0.00494 -0.00239 3.12957 3.13792 0.00092 0.00411 -3.13289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000021 0.009374 0.001749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.844025e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 25 26 27 27 7 11 9 14 15 20 16 24 27 53 8 10 12 13 11 15 28 17 18 14 16 29 21 22 30 31 34 35 36 37 38 39 32 33 40 41 42 43 19 44 23 45 20 27 23 25 46 26 47 48 25 26 49 50 51 52 1.5109 1.5147 1.5112 1.5145 1.4707 1.4078 1.4709 1.4088 1.4863 0.9913 1.549 1.5492 1.5586 1.5586 1.4952 1.5124 1.0972 1.4216 1.4126 1.4953 1.5125 1.097 1.4243 1.4135 1.0969 1.0961 1.1048 1.1058 1.1044 1.1043 1.1047 1.1059 1.0971 1.096 1.1083 1.1094 1.1094 1.1088 1.408 1.0971 1.415 1.0944 1.4256 1.5094 1.4118 1.4039 1.0961 1.4165 1.0945 1.0941 1.417 1.4133 1.0944 1.0943 1.1096 1.1076 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 15 16 27 8 8 8 10 10 12 1 1 11 11 15 6 6 17 2 2 14 14 16 6 6 21 1 1 7 7 30 6 6 6 34 34 35 6 6 6 37 37 38 2 2 9 9 32 3 3 3 7 7 40 4 4 4 9 9 42 8 8 19 8 8 23 17 17 20 3 3 19 10 10 25 10 10 26 18 18 20 4 4 25 21 21 24 22 22 24 5 5 5 19 19 51 3 4 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 9 9 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 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 26 26 26 27 27 27 27 27 27 20 24 53 10 12 13 12 13 13 15 28 15 28 28 17 18 18 16 29 16 29 29 21 22 22 30 31 30 31 31 34 35 36 35 36 36 37 38 39 38 39 39 32 33 32 33 33 7 40 41 40 41 41 9 42 43 42 43 43 19 44 44 23 45 45 20 27 27 19 23 23 25 46 46 26 47 47 20 48 48 25 26 26 24 49 49 24 50 50 19 51 52 51 52 52 117.3396 117.1876 108.5686 110.2519 107.3501 112.0256 112.166 107.3893 107.6861 113.8325 114.1948 120.8495 118.7884 115.8545 119.5244 123.1556 117.2598 113.9164 114.2867 120.9398 118.7414 115.7504 119.41 123.0975 117.4221 114.7693 114.7213 119.0126 119.4679 116.1279 111.6214 111.4291 109.5113 108.5737 107.7985 107.7637 109.4859 111.6134 111.3965 107.7421 107.8412 108.6211 114.7236 114.7848 119.0523 119.4468 116.1015 106.4929 110.6892 110.1817 110.1461 110.5226 108.801 106.4236 110.1059 110.8612 110.5144 110.1776 108.7522 122.7813 119.1263 118.0736 121.5712 120.3014 118.1273 118.4 121.0104 120.5809 115.8064 124.012 120.1806 121.6863 119.3201 118.9833 121.8595 120.107 118.0331 119.8031 119.0144 121.1822 115.4343 124.742 119.8224 119.8087 121.404 118.7849 119.4004 119.2528 121.3463 108.1627 109.4585 110.1641 109.7477 109.915 109.3756 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 15 15 24 24 24 16 16 53 53 53 10 10 12 12 13 13 8 8 12 12 13 13 8 8 8 10 10 10 13 13 13 8 8 8 10 10 10 12 12 12 15 15 28 28 1 1 1 11 11 11 28 28 28 6 6 18 18 6 6 17 17 16 16 29 29 2 2 2 14 14 14 29 29 29 6 6 22 22 6 6 21 21 8 8 44 44 8 8 45 45 17 17 27 27 17 17 17 20 20 20 3 3 19 19 10 10 46 46 10 10 47 47 4 4 26 26 4 4 25 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 15 15 15 20 20 16 16 16 24 24 27 27 27 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 20 20 20 20 27 27 27 27 27 27 23 23 23 23 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 7 40 41 19 23 9 42 43 25 26 19 51 52 17 18 17 18 17 18 21 22 21 22 21 22 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 30 31 30 31 3 40 41 3 40 41 3 40 41 19 44 19 44 23 45 23 45 32 33 32 33 4 42 43 4 42 43 4 42 43 25 46 25 46 26 47 26 47 20 27 20 27 20 48 20 48 3 23 3 23 5 51 52 5 51 52 18 48 18 48 24 49 24 49 24 50 24 50 21 49 21 49 22 50 22 -179.7442 -60.0236 60.3639 179.3652 -0.9795 178.9675 59.1683 -61.22 -179.4468 0.9656 158.5181 -81.9411 38.3616 -50.1319 132.7709 72.3202 -104.7771 -169.6629 13.2398 -49.1847 133.948 -168.7581 14.3746 73.1203 -103.747 -63.9249 174.4983 55.3686 57.3316 -64.2451 176.6251 175.2771 53.7003 -65.4294 176.7473 57.5456 -64.0635 55.5506 -63.6511 174.7398 -65.4359 175.3624 53.7532 -1.8777 -154.973 153.3247 0.2295 163.0862 43.014 -77.2429 94.3711 -25.7012 -145.958 -61.5208 178.407 58.1502 -177.2094 4.3978 0.057 -178.3358 176.7207 -3.3179 -0.438 179.5234 -1.7527 -154.8226 153.2656 0.1957 163.6678 -76.7984 43.4128 94.9091 -145.5571 -25.3459 -60.8154 58.7184 178.9296 -176.7862 4.3974 0.2574 -178.559 176.7676 -3.4643 -0.158 179.61 0.4923 -178.439 178.9011 -0.0301 0.257 -179.9049 -179.7052 0.1329 178.9951 -0.6744 -2.0689 178.2617 95.0417 -24.3166 -144.6459 -83.8663 156.7753 36.4461 -179.326 0.8396 0.315 -179.5194 -0.1111 -179.5456 178.7092 -0.7253 -0.0857 179.6609 -179.8584 -0.1118 -179.7515 -0.3023 -0.1421 179.3072 179.8087 0.0676 0.2379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.23239999999976 AuxInfo=1/0/N:12,13,21,22,18,25,26,23,17,27,16,14,11,15,19,10,8,24,9,7,20,6,5,4,2,1,3/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,21.3/rA:53OOOOOCCC3CC3CCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6;s2;s6;s1s7;s6;s6;s2s9;s3s7;s4s9;s8;s8;s17;s3s19;s10;s10;s18s20;s4;s21s24;s22s24;s5s19;s7;s9;s11;s11;s14;s14;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s17;s18;s21;s22;s23;s25;s26;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2361351 0.0871262 0.0704917 -9.95736 -9.95716 -9.95500 -9.95392 -9.95220 -9.94956 -9.94904 -9.94123 -9.93852 -9.92065 -9.90566 -9.90528 -9.90036 -9.89862 -9.89850 -9.89824 -9.89805 -9.89743 -9.89734 -9.89678 -9.88286 -9.88189 -1.01730 -1.01094 -0.99138 -0.98373 -0.94672 -0.79734 -0.78406 -0.74269 -0.70921 -0.69932 -0.69566 -0.68260 -0.65458 -0.64573 -0.62231 -0.60894 -0.60376 -0.59725 -0.57136 -0.56772 -0.55943 -0.53979 -0.53732 -0.52882 -0.49942 -0.49308 -0.48685 -0.47044 -0.46850 -0.46377 -0.44676 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-0.23560 0.14476 -0.01578 0.28755 -0.12410 -0.23846 -0.12948 0.19786 0.46223 0.16572 -0.10572 0.11227 -0.17580 -0.16081 0.03636 -0.04954 -0.08209 -0.02320 0.04868 -0.02729 0.06948 -0.00267 0.08036 0.04027 -0.13725 -0.07831 -0.01052 -0.08809 0.03819 0.07445 0.00440 0.03181 -0.00413 0.02852 -0.08354 -0.12931 -0.05878 0.05530 -0.01303 -0.00096 -0.06916 -0.54641 -0.13895 -0.01915 -0.00262 0.00234 0.00027 -0.00272 -0.00007 -0.00090 -0.00236 0.00025 0.00012 -0.00219 -0.00059 0.00070 0.00020 0.00168 0.00133 -0.00110 0.00093 0.00135 -0.00173 -0.00152 -0.00185 -0.00412 -0.00064 -0.01414 -0.01801 0.00016 -0.00188 -0.00003 0.00000 0.00003 -0.00003 0.00081 0.00004 0.00016 0.00000 0.00063 0.00014 0.00016 0.00002 -0.00016 -0.00038 0.00041 0.00041 0.00117 0.00024 0.00049 0.00025 0.00019 0.00037 0.00007 0.00005 0.00015 -0.00003 0.00031 -0.00008 -0.00126 0.00022 0.00127 0.00714 -0.00939 -0.00756 0.00673 -0.00930 0.01775 -0.00487 -0.00076 0.01127 -0.01306 0.02035 -0.03434 0.00062 -0.00122 -0.00466 -0.00314 0.01037 -0.01312 -0.00267 0.01743 0.01144 0.00783 0.02378 0.02082 0.12191 -0.01177 -0.01149 0.00088 -0.01671 -0.01651 -0.00019 -0.00150 -0.00223 0.01169 0.00951 -0.04088 0.02181 0.01311 0.03313 0.00254 0.00836 0.01304 -0.01527 0.00137 0.00823 -0.00571 -0.01211 -0.00055 0.00590 -0.02521 -0.00779 -0.01323 -0.01734 -0.02525 0.04540 0.08025 0.03887 0.01606 0.02506 -0.00844 0.02689 -0.03401 -0.01624 -0.00788 0.00787 -0.01651 -0.02246 0.01303 0.17806 0.01335 -0.07447 0.08487 -0.07151 -0.39510 0.76370 -0.00313 0.61533 -0.01688 0.12457 -0.30460 0.16932 -0.07559 -0.34506 -0.14267 0.09153 -0.15922 -0.01224 -0.10373 -0.24036 -0.04211 -0.08085 0.14852 -0.07742 0.22851 0.15787 -0.03737 0.36287 -0.08617 0.68453 -0.01082 -0.72935 -0.02202 0.15423 0.42126 -0.24686 0.14117 0.32323 -0.01545 -0.16774 0.19296 -0.17587 0.07832 -0.17006 0.30243 0.27267 0.10955 -0.05381 0.06186 0.03549 0.06283 -0.08459 -0.22740 0.16552 -0.07875 0.18804 0.07561 -0.08786 0.05849 -0.05458 -0.01587 -0.01566 0.09426 0.00825 0.06553 -0.01495 -0.12063 -0.06436 -0.00345 0.14474 -0.10182 -0.00961 0.09150 -0.10942 0.13589 0.03262 0.15677 0.13510 -0.03991 -0.07018 -0.15593 0.00731 0.11432 0.16559 -0.08563 0.00907 -0.16477 -0.13876 -0.20552 0.05358 0.03440 0.02699 -0.02110 0.03623 -0.16246 -0.08942 0.22847 -0.13748 -0.02660 0.23956 -0.02774 -0.05763 -0.03783 0.09335 -0.06880 -0.03053 -0.40401 0.05668 0.04080 0.11194 -0.08465 0.03069 0.21094 0.14006 0.15102 0.10564 0.00457 -0.03970 0.05199 -0.01903 -0.01311 -0.04297 0.06337 0.12384 0.11363 0.05521 0.06468 0.05766 -0.04898 -0.00106 -0.07899 -0.11451 0.06809 0.17194 0.31731 0.44560 -0.03170 -0.84768 -1.14495 -0.40208 -0.37746 -0.23858 -0.31629 0.50961 0.34376 -0.21704 -1.06297 0.36156 0.11154 -0.42622 -0.45748 -0.20641 -0.36636 0.09462 -0.10615 0.06361 0.13638 -0.15615 0.18924 0.02782 0.02108 0.07485 0.00907 -0.20677 -0.23332 -0.05718 -0.19093 -0.04004 0.01892 0.01628 -0.00364 -0.02036 0.02998 0.07706 -0.06157 -0.15367 -0.06397 -0.06944 0.04442 -0.27075 0.51327 0.07344 0.50670 -0.29642 -0.14391 -0.13271 -0.18051 -0.18061 0.07814 0.06079 -0.00740 -0.04620 0.05280 0.03712 0.05116 -0.04974 0.02520 -0.00107 0.00427 -0.00045 0.00447 0.01216 -0.00460 0.00374 -0.01756 0.00059 0.02101 0.00518 -0.01968 0.01768 -0.00493 0.00763 0.01166 -0.00631 -0.01829 -0.00783 -0.01954 -0.00125 -0.02346 -0.02376 0.00278 -0.00543 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -0.3728 -1.5001 1.7421 2.3290 -163.0991 -158.1292 -153.5392 -1.0066 -10.0779 5.8375 -4.8433 0.1267 4.7166 -1.0066 -10.0779 5.8375 -20.2833 0.1260 13.6627 -6.2541 -54.9643 -0.3167 -14.0236 -2.0129 12.6973 -114.7649 -13541.4527 -4689.3236 -1142.3796 -146.5081 -460.3889 30.6867 50.1477 -86.2783 56.3664 -3401.5235 -2611.8167 -1008.8145 2.3414 -347.7435 6.4661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.23239999999976 AuxInfo=1/0/N:12,13,21,22,18,25,26,23,17,27,16,14,11,15,19,10,8,24,9,7,20,6,5,4,2,1,3/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,21.3/rA:53OOOOOCCC3CC3CCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6;s2;s6;s1s7;s6;s6;s2s9;s3s7;s4s9;s8;s8;s17;s3s19;s10;s10;s18s20;s4;s21s24;s22s24;s5s19;s7;s9;s11;s11;s14;s14;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s17;s18;s21;s22;s23;s25;s26;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3280873 0.0633816 0.0566400 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= 297 298 298 298 298 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 117048 LenC2= 17470 LenP2D= 52762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.94D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 293 294 294 294 294 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1227.88168788240 -1228.00099003166 -0.119302149263 -1228.23786352543 -0.236873493765 -1228.26201739521 -0.024153869787 -1228.28610029850 -0.024082903283 -1228.28849044574 -0.002390147239 -1228.28854652551 -0.000056079775 -1228.28856401919 -0.000017493684 -1228.28889543862 -0.000331419430 -1228.28890500091 -0.000009562289 -1228.28890433245 0.000000668460 -1228.28890519597 -0.000000863518 -1228.28890521567 -0.000000019696 -1228.28890521717 -0.000000001502 -1228.28890521736 -0.000000000192 -1228.28890521744 -0.000000000078 -1228.28890522 16 1.224407608414e+03 -7.645647348537e+03 2.803793121005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 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. -1.46658859e-01 -5.90196084e-01 6.85384902e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 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 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 -0.013851003 0.029705136 -0.054947400 0.026597937 0.021931231 0.053195701 -0.020739739 0.011066336 0.033149500 0.008957267 0.018374981 -0.032752158 0.012651488 0.023569556 -0.025472217 -0.035177765 -0.033895892 0.009397594 0.003705050 -0.016467430 0.022963378 0.032044968 -0.019283095 -0.012224281 -0.007121170 -0.013651913 -0.026430216 -0.006540944 -0.007040822 0.015665578 0.008487325 -0.007864572 0.029587495 0.005974418 0.006521523 -0.003426387 0.001003411 0.004729084 -0.000196117 -0.015317646 -0.005238726 -0.027878953 0.000353796 0.000189210 -0.018410879 0.006530980 0.000279048 0.014054513 -0.000341794 -0.001845162 -0.000066122 -0.009658796 0.000633756 -0.005661804 0.001937251 0.009913841 0.018560789 0.009639769 -0.015279898 -0.011776427 0.004641158 0.005915593 -0.008174162 0.008751261 0.004164555 0.002056176 -0.001643314 -0.006136420 -0.007068035 -0.005329983 -0.010324551 0.010550803 -0.003778957 0.003970936 -0.015311332 0.000980122 -0.008070555 0.011869838 -0.010954464 -0.015640578 0.014492110 -0.013323537 0.002677704 0.001327076 0.012025510 0.004398410 -0.004540661 0.011815909 -0.001209897 -0.000500769 -0.007278121 0.008001577 0.004078287 -0.010121093 -0.000360040 0.004349579 0.004380055 0.008733581 -0.004403033 0.000461189 0.004383983 0.004339833 0.005773863 -0.003409636 -0.000400626 -0.004592609 -0.000425694 -0.002996322 0.005288815 -0.000309447 0.002220657 -0.000752529 0.003125083 -0.005223126 -0.005149520 -0.002114636 0.001894501 0.004547597 0.003512067 -0.002775454 -0.004735636 -0.004478609 -0.008511236 0.005972073 -0.005387040 0.006267717 -0.004228547 0.000082513 0.004838875 0.004319395 0.002217861 0.003148602 0.004974450 -0.005386689 -0.002325837 -0.005680405 -0.000591351 -0.002136311 -0.004141646 -0.004752999 0.003672738 -0.006002753 0.000395544 -0.002839918 0.002921815 0.004382126 -0.003773375 0.005874767 0.002637067 0.001991788 0.005993584 -0.008023866 0.007737661 -0.010624294 -0.004736211 0.000488425 0.000481042 0.016413431 0.008323947 0.054947400 0.012901331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1228.33418032006 -1228.33421468903 -0.000034368974 -1228.33439301875 -0.000178329723 -1228.33438843102 0.000004587735 -1228.33439928630 -0.000010855283 -1228.33440124042 -0.000001954120 -1228.33440145673 -0.000000216309 -1228.33440146428 -0.000000007553 -1228.33440146471 -0.000000000431 -1228.33440146481 -0.000000000093 -1228.33440146481 0.000000000001 -1228.33440146 11 1.222387339946e+03 -7.476082806878e+03 2.720382173831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796571 -18.793079 -18.783568 -18.780827 -18.749968 -9.967650 -9.966268 -9.964528 -9.964227 -9.963189 -9.961550 -9.957184 -9.954667 -9.941606 -9.925191 -9.909548 -9.907102 -9.906299 -9.905952 -9.904927 -9.904882 -9.903324 -9.900578 -9.899882 -9.899500 -9.885301 -9.884743 -0.976561 -0.972929 -0.966837 -0.963405 -0.912159 -0.788134 -0.773524 -0.738806 -0.704557 -0.693906 -0.690766 -0.674805 -0.653542 -0.643624 -0.620800 -0.611717 -0.608154 -0.605020 -0.564600 -0.560210 -0.559443 -0.534118 -0.532603 -0.525636 -0.491902 -0.483409 -0.482217 -0.464559 -0.461611 -0.449082 -0.442177 -0.437700 -0.431439 -0.423302 -0.411138 -0.405920 -0.402412 -0.400087 -0.396854 -0.392218 -0.375249 -0.373513 -0.369308 -0.360000 -0.358925 -0.353198 -0.351506 -0.344879 -0.341935 -0.339705 -0.337021 -0.331269 -0.329480 -0.320003 -0.314880 -0.300287 -0.299380 -0.291655 -0.287659 -0.282526 -0.280593 -0.277380 -0.271259 -0.267740 -0.263784 -0.226758 -0.224640 -0.222299 -0.221878 -0.208858 -0.195007 -0.186044 -0.044304 -0.033592 -0.028196 -0.022554 0.004164 0.007991 0.025983 0.028734 0.049878 0.072397 0.082525 0.088692 0.090555 0.092295 0.093710 0.094312 0.094704 0.096959 0.104476 0.107280 0.108959 0.116002 0.118512 0.123794 0.126359 0.132671 0.137908 0.142778 0.147708 0.151334 0.152713 0.158169 0.161843 0.163763 0.168100 0.172619 0.176603 0.180643 0.185989 0.187927 0.189520 0.191523 0.192922 0.200001 0.210387 0.214777 0.219747 0.222550 0.226088 0.230566 0.241430 0.255152 0.258374 0.261787 0.269130 0.273418 0.274925 0.280291 0.283934 0.284824 0.290069 0.293995 0.297547 0.298603 0.302544 0.306366 0.308290 0.311596 0.317610 0.324919 0.327226 0.336975 0.340892 0.342541 0.347250 0.350462 0.353025 0.356369 0.360900 0.365102 0.368057 0.373431 0.379736 0.387354 0.392255 0.393583 0.397433 0.399501 0.401402 0.407086 0.408554 0.416136 0.421763 0.425399 0.428028 0.436210 0.439268 0.440949 0.449779 0.455087 0.461124 0.464442 0.472157 0.477046 0.484832 0.507873 0.511934 0.517944 0.532266 0.536748 0.539250 0.547712 0.571054 0.592330 0.602693 0.612466 0.620825 0.628560 0.633974 0.643642 0.647733 0.659260 0.663241 0.666821 0.670267 0.691528 0.713269 0.745411 0.755001 0.767589 0.773085 0.785702 0.789663 0.800893 0.816070 0.828264 0.838547 0.840351 0.848589 0.850375 0.862029 0.870711 0.884180 0.897564 0.910158 0.911079 0.917002 0.932681 0.935082 0.949190 0.955728 0.963680 0.974609 0.978807 1.006682 1.016818 1.025760 1.032390 1.042778 1.052140 1.067625 1.073351 1.080024 1.082721 1.096404 1.102012 1.109864 1.115465 1.122235 1.134613 1.139667 1.144611 1.155825 1.166691 1.173424 1.174924 1.203846 1.227449 1.234370 1.254074 1.270897 1.281886 1.304100 1.317197 1.339169 1.366297 1.379314 1.458565 1.481477 1.505458 1.523998 1.594099 1.597799 1.713314 1.807071 1.814792 22.296873 22.375016 22.410079 22.410994 22.541808 22.545877 22.556189 22.563500 22.584841 22.597578 22.607307 22.611685 22.613012 22.623274 22.641218 22.672089 22.692336 22.732639 22.753957 22.761469 22.796795 22.814853 41.464122 41.466652 41.487808 41.565322 41.565683 29.115977 29.116111 29.118760 29.118785 29.119337 15.956787 15.957790 15.956810 15.955516 15.957860 15.956733 15.957499 15.957519 15.958983 15.958908 15.953342 15.954414 15.953895 15.954764 15.954002 15.954283 15.954149 15.953173 15.953994 15.954412 15.955958 15.955925 2.400535 2.386694 2.435080 2.453719 2.543305 1.470066 1.547860 1.511691 1.672814 1.670642 1.680741 1.601724 1.799135 1.730723 1.373136 1.854834 1.831389 1.624451 1.546617 1.448141 1.557505 1.461259 1.460437 1.585062 1.433761 1.492148 1.481886 1.132561 1.136822 1.445008 1.460780 1.389926 1.356209 1.293413 1.311693 1.274903 1.413930 1.413934 1.263735 1.369185 1.229808 1.201257 1.332539 1.271913 1.324756 1.365154 1.345865 1.318724 1.317842 1.679050 1.901281 1.219400 1.156907 1.488160 1.560763 1.429104 1.467140 2.017343 1.846189 1.684015 1.655749 1.722032 1.667260 1.842400 1.700454 1.166204 2.289703 1.251380 2.241406 2.210295 1.688098 1.668338 1.439797 1.417622 1.609413 1.638451 2.326951 2.336520 2.040109 2.042795 1.486997 1.243972 1.471098 1.484783 1.272770 1.248237 1.470504 1.166305 1.348941 1.584157 1.517767 1.498282 1.610557 1.523177 1.247123 1.293670 1.222629 1.325494 1.213344 1.449329 1.509807 1.572217 1.445669 1.734630 1.573930 1.321200 1.602025 1.388845 1.478486 1.326398 1.464537 1.227370 1.510130 1.586325 1.545843 1.215495 1.184689 1.075403 1.277941 1.293183 1.378340 1.342084 1.473506 1.467638 1.307229 1.326857 1.845787 1.497784 1.578375 1.564157 1.493154 1.442930 1.434021 1.614431 1.514582 1.617711 1.415626 1.287468 1.633374 1.567349 1.918535 1.397816 1.614338 1.725648 1.835401 2.046355 1.612510 1.665850 1.803659 1.490700 1.671609 1.684449 1.709039 1.734527 1.896054 1.814122 1.830137 1.910328 1.919771 2.034206 2.244721 2.382623 2.296222 2.067550 1.862181 2.265710 1.770612 2.037411 1.968773 2.080205 2.038096 2.104669 1.938808 2.023386 1.936351 2.008796 2.282961 2.021382 2.294810 2.034444 1.789966 1.833221 1.987215 2.065790 2.180399 1.968605 2.497635 2.388697 2.354093 2.748170 2.699551 2.485198 2.522771 2.583178 2.341234 2.098294 2.260469 2.120253 2.264369 2.491158 2.571808 2.521026 2.595237 2.547119 2.527126 2.547279 2.450754 2.417720 2.744270 2.795736 2.824037 2.817872 2.929745 2.820801 2.728268 2.836265 2.954639 2.762849 2.751861 2.796681 2.828694 2.948207 2.914888 2.770770 2.827972 2.809936 2.835315 2.841193 2.819250 2.962524 2.839031 2.964656 2.731339 2.748883 2.685589 2.908769 2.784929 2.743911 2.788239 2.784251 2.685878 2.695518 2.895293 2.728651 2.733105 2.717713 2.886246 2.771687 2.696720 2.884812 2.738807 2.837480 2.834779 3.076129 2.865721 2.810514 2.953118 2.872868 2.873728 2.818146 3.393440 3.008763 3.115909 5.008528 4.975099 4.667677 5.390349 5.386174 57.408170 57.405823 57.413131 57.413148 57.396677 57.395518 57.406685 57.406263 57.408870 57.401126 57.381235 57.380306 57.394438 57.396176 57.399747 57.401916 57.401485 57.398121 57.399110 57.399459 57.381970 57.386815 105.849580 105.849606 105.852245 105.841433 105.841504 1.222387339946D+03 PT16379.800S Sat Jun 3 03:04:50 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13260 0.85904 0.97226 0.93809 1.29870 1.04939 1.01876 0.42649 0.28183 0.28094 1.13260 0.85904 0.97266 0.93703 1.21627 1.08634 1.06376 0.37698 0.30350 0.30785 1.13214 0.85958 0.92873 0.88763 1.12696 1.22514 1.14354 0.29263 0.36299 0.31646 1.13218 0.85951 0.93471 0.88497 1.11995 1.21251 1.15216 0.26619 0.36662 0.31753 1.13232 0.85950 0.94485 0.90396 1.32290 0.97909 1.15753 0.51278 0.20545 0.42069 1.17434 0.81378 0.72030 0.58582 0.86786 0.85937 0.85826 0.03048 0.03919 0.07401 1.17429 0.81405 0.76754 0.47962 0.96369 0.81660 0.83187 0.15244 -0.01780 0.07598 1.17438 0.81383 0.75174 0.41323 0.88126 0.85351 0.85974 -0.12480 -0.03867 -0.11245 1.17428 0.81404 0.76525 0.49100 0.94762 0.83967 0.82516 0.14310 -0.01487 0.07976 1.17430 0.81384 0.75293 0.39063 0.88929 0.84145 0.89711 -0.13005 0.03996 -0.21410 1.17429 0.81424 0.76687 0.58556 0.97918 0.90243 0.75791 0.19022 0.12684 0.07352 1.17426 0.81419 0.72488 0.71552 0.92735 0.90496 0.87250 0.26160 0.21940 0.16825 1.17426 0.81418 0.72517 0.71499 0.92771 0.88568 0.89370 0.26355 0.19583 0.18689 1.17429 0.81425 0.76678 0.58115 0.91771 0.91871 0.80074 0.14662 0.13636 0.10592 1.17434 0.81411 0.75279 0.60478 0.95683 0.88617 0.78768 0.15065 0.08795 0.09385 1.17431 0.81411 0.75085 0.61093 0.92005 0.90498 0.81223 0.14486 0.09484 0.10383 1.17432 0.81384 0.75073 0.56429 0.91258 0.86103 0.87140 0.19066 0.17959 0.24635 1.17432 0.81394 0.74865 0.57058 0.90278 0.87121 0.86916 0.05324 0.20241 0.22619 1.17428 0.81382 0.75409 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-0.04274 1.17442 0.81401 0.76352 0.53310 0.78855 0.88839 0.88655 0.07651 0.00864 0.12039 1.17440 0.81389 0.74948 0.43859 0.87883 0.84900 0.85262 -0.10046 -0.03911 -0.06367 1.17442 0.81422 0.76745 0.59988 0.83427 0.84373 0.91304 0.14359 0.09025 0.17004 1.17426 0.81422 0.72421 0.71782 0.92364 0.90123 0.87659 0.24116 0.21635 0.16799 1.17426 0.81421 0.72408 0.71912 0.92401 0.89508 0.88257 0.24318 0.20570 0.17455 1.17442 0.81422 0.76745 0.59861 0.81382 0.85982 0.91753 0.13337 0.09361 0.17745 1.17440 0.81412 0.75010 0.62948 0.77004 0.94433 0.88339 0.04700 0.14901 0.14150 1.17440 0.81413 0.74997 0.63017 0.76389 0.94986 0.88395 0.05310 0.14775 0.14117 1.17438 0.81386 0.75096 0.57435 0.90997 0.86094 0.84542 0.17830 0.16923 0.26019 1.17437 0.81394 0.74617 0.59847 0.89345 0.86845 0.85536 0.06268 0.21397 0.22116 1.17432 0.81388 0.75106 0.41254 0.89614 0.87121 0.84089 -0.13679 -0.01318 0.03115 1.17444 0.81384 0.77199 0.35998 0.79939 0.84264 0.89114 -0.05137 0.09529 0.10280 1.17438 0.81399 0.75197 0.54463 0.91169 0.85006 0.85245 0.14828 0.11196 0.19898 1.17437 0.81394 0.74596 0.59166 0.88873 0.86157 0.86629 0.05997 0.21100 0.21781 1.17429 0.81406 0.74294 0.54649 0.92040 0.86269 0.86093 0.14354 0.12395 0.18819 1.17446 0.81401 0.77505 0.32076 0.81334 0.82198 0.89632 -0.05915 0.07403 0.03339 1.17434 0.81407 0.74739 0.56603 0.88699 0.87903 0.86454 0.06559 0.20242 0.19266 1.17430 0.81408 0.74273 0.54984 0.91604 0.85944 0.86509 0.15113 0.12935 0.17160 1.17437 0.81416 0.73739 0.70659 0.96177 0.76014 0.87542 0.22107 0.07751 0.16470 0.51567 0.23717 0.51533 0.23492 0.51277 0.26101 0.51350 0.26038 0.51308 0.26414 0.51343 0.25907 0.51220 0.25752 0.51249 0.27882 0.51128 0.25419 0.51118 0.25302 0.51202 0.25711 0.51256 0.27983 0.51119 0.27060 0.51212 0.26713 0.51209 0.26550 0.51146 0.27397 0.51502 0.22971 0.51820 0.23630 0.51548 0.23290 0.51838 0.23982 0.51695 0.23816 0.51210 0.23993 0.51687 0.23863 0.51606 0.29037 0.51304 0.27795 0.49121 0.16834 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.296901 -0.298896 -0.268798 -0.267645 -0.453908 0.028647 -0.056717 0.469388 -0.054068 0.446433 -0.350881 -0.757469 -0.756771 -0.350302 -0.303374 -0.308380 -0.537610 -0.448010 0.358758 0.199863 -0.358405 -0.431311 -0.377480 0.335814 -0.393061 -0.373602 -0.493125 0.247158 0.249750 0.226219 0.226126 0.222776 0.227498 0.230279 0.208694 0.234525 0.235795 0.230875 0.207613 0.218219 0.220750 0.222405 0.214571 0.255267 0.245495 0.251618 0.241801 0.244894 0.247974 0.244492 0.193569 0.209003 0.340449 0.00000 -4.84400113e-01 2.29443266e-03 5.67388523e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2312 0.0058 1.4422 1.8962 -189.3155 -142.6855 -153.1707 -5.1823 -12.3608 3.3928 -27.5916 19.0384 8.5532 -5.1823 -12.3608 3.3928 -50.5836 73.0654 -6.9979 -16.8280 14.8401 17.4980 -6.8839 19.6975 4.0484 -46.2757 -24446.4443 -3165.9840 -1000.0210 -477.3066 -1786.2359 -137.6161 -27.8503 -370.5002 -59.8124 -3241.9745 -3447.0150 -699.0664 -65.3874 -122.1738 -70.3234 0 -1228.3344015 5.545E-9 4.098E-5 -20.513679,14.1545852,6.3590938,-3.852936,-9.189924,2.5225 C01 [X(C22H26O5)] -0.4844001 0.0022944 0.5673885 @ 0.000030911 -0.000043165 0.000022832 0.000019531 -0.000027110 -0.000016997 -0.000188055 0.000146123 0.000035653 0.000046343 0.000062560 -0.000001388 0.000000690 -0.000028624 0.000068334 -0.000089960 -0.000080985 0.000036663 -0.000050729 0.000021226 -0.000026025 -0.000016338 -0.000038327 -0.000016379 0.000000735 0.000039847 0.000073173 0.000056239 0.000136060 -0.000083097 -0.000001830 0.000055055 0.000003348 0.000022066 0.000022763 -0.000022436 -0.000001239 0.000025415 0.000034685 -0.000014279 0.000011032 -0.000046554 0.000094038 -0.000032735 0.000018772 0.000017899 -0.000068861 -0.000003934 0.000002781 -0.000003115 -0.000020295 0.000008202 0.000036657 -0.000011069 -0.000027681 0.000008071 0.000005032 0.000161033 -0.000147934 -0.000057476 -0.000051490 -0.000083021 0.000069756 0.000066473 0.000015057 0.000031780 -0.000029111 -0.000007986 -0.000001187 -0.000087964 -0.000028309 -0.000051971 0.000083683 0.000030696 0.000010337 -0.000047436 -0.000047699 0.000036432 0.000012675 0.000057183 -0.000032041 0.000019557 -0.000003058 -0.000002454 -0.000015253 -0.000013600 -0.000010763 0.000001999 -0.000017117 0.000006481 0.000011190 -0.000009177 -0.000006631 0.000010185 0.000003620 -0.000011812 -0.000010729 0.000002611 0.000005187 -0.000000050 -0.000008859 0.000001290 -0.000014215 -0.000000108 0.000002999 0.000001084 -0.000004128 0.000013399 -0.000007811 0.000002903 -0.000000145 0.000007884 -0.000009157 -0.000000332 -0.000014479 -0.000000084 0.000003116 -0.000005002 0.000005485 -0.000001692 -0.000000315 -0.000006764 0.000000374 -0.000010014 0.000013495 -0.000005450 -0.000011705 0.000007576 -0.000010875 0.000007503 0.000009882 0.000002718 0.000003061 -0.000013071 0.000020016 0.000004051 0.000003083 -0.000007281 0.000000819 0.000007127 -0.000005386 0.000006645 0.000005547 0.000009684 -0.000008926 -0.000011669 -0.000001366 0.000011183 0.000015676 -0.000012348 -0.000000661 -0.000000307 -0.000010767 0.000008218 -0.000005208 -0.000003015 -0.000011405 -0.000004574 -0.000030897 344.23239999999976 AuxInfo=1/0/N:12,13,21,22,18,25,26,23,17,27,16,14,11,15,19,10,8,24,9,7,20,6,5,4,2,1,3/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,21.3/rA:53OOOOOCCC3CC3CCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6;s2;s6;s1s7;s6;s6;s2s9;s3s7;s4s9;s8;s8;s17;s3s19;s10;s10;s18s20;s4;s21s24;s22s24;s5s19;s7;s9;s11;s11;s14;s14;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s17;s18;s21;s22;s23;s25;s26;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000062489 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H26O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 344.23239999999976 0 1 AuxInfo=1/0/N:12,13,21,22,18,25,26,23,17,27,16,14,11,15,19,10,8,24,9,7,20,6,5,4,2,1,3/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,21.3/rA:53OOOOOCCC3CC3CCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6;s2;s6;s1s7;s6;s6;s2s9;s3s7;s4s9;s8;s8;s17;s3s19;s10;s10;s18s20;s4;s21s24;s22s24;s5s19;s7;s9;s11;s11;s14;s14;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s17;s18;s21;s22;s23;s25;s26;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9536.inp" -scrdir="/scratch/" chk=000062489-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 000062489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000213 0.000063 0.113265 0.023778 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.670554e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2304.9788980975 322 752 322 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C22H26O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.23239999999976 AuxInfo=1/0/N:12,13,21,22,18,25,26,23,17,27,16,14,11,15,19,10,8,24,9,7,20,6,5,4,2,1,3/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,21.3/rA:53OOOOOCCC3CC3CCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6;s2;s6;s1s7;s6;s6;s2s9;s3s7;s4s9;s8;s8;s17;s3s19;s10;s10;s18s20;s4;s21s24;s22s24;s5s19;s7;s9;s11;s11;s14;s14;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s17;s18;s21;s22;s23;s25;s26;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3280873 0.0633816 0.0566400 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 117048 LenC2= 17470 LenP2D= 52762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.94D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 290 292 292 292 293 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1227.95157661739 -1228.04167337603 -0.090096758639 -1228.25947479101 -0.217801414988 -1228.27835768963 -0.018882898619 -1228.33118553093 -0.052827841295 -1228.33412546579 -0.002939934860 -1228.33422543120 -0.000099965417 -1228.33425917514 -0.000033743932 -1228.33444576495 -0.000186589810 -1228.33445351590 -0.000007750956 -1228.33445119023 0.000002325673 -1228.33445415999 -0.000002969763 -1228.33445420196 -0.000000041967 -1228.33445420275 -0.000000000791 -1228.33445420286 -0.000000000116 -1228.33445420301 -0.000000000142 -1228.33445420 16 1.222387007947e+03 -7.476082102489e+03 2.720381742242e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 939524096 MDV= 939310635 LenX= 939310635 LenY= 939206510 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523240 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= 620000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 4.84D+02 8.78D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 1.32D+02 1.75D+00. 159 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 4.93D-01 8.96D-02. 159 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 1.96D-04 9.94D-04. 100 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 2.00D-08 9.84D-06. 9 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 1.74D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 2.41D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 748 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.921 2.936 250.542 -19.237 -1.297 191.189 519.714 8.274 437.339 -60.688 1.009 368.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8464.700S Sat Jun 3 03:40:50 2017 -18.79658 -18.79308 -18.78357 -18.78083 -18.74996 -9.96765 -9.96627 -9.96453 -9.96423 -9.96319 -9.96156 -9.95719 -9.95467 -9.94160 -9.92520 -9.90955 -9.90710 -9.90630 -9.90597 -9.90493 -9.90489 -9.90334 -9.90058 -9.89989 -9.89951 -9.88531 -9.88476 -0.97656 -0.97293 -0.96684 -0.96341 -0.91216 -0.78814 -0.77353 -0.73881 -0.70456 -0.69391 -0.69077 -0.67481 -0.65354 -0.64363 -0.62080 -0.61172 -0.60816 -0.60502 -0.56460 -0.56022 -0.55945 -0.53412 -0.53260 -0.52564 -0.49191 -0.48341 -0.48222 -0.46456 -0.46161 -0.44908 -0.44218 -0.43770 -0.43144 -0.42330 -0.41114 -0.40592 -0.40241 -0.40009 -0.39686 -0.39222 -0.37525 -0.37352 -0.36931 -0.36001 -0.35893 -0.35320 -0.35151 -0.34488 -0.34194 -0.33971 -0.33702 -0.33127 -0.32948 -0.32000 -0.31488 -0.30029 -0.29938 -0.29166 -0.28766 -0.28253 -0.28060 -0.27738 -0.27126 -0.26774 -0.26379 -0.22676 -0.22464 -0.22230 -0.22188 -0.20885 -0.19501 -0.18604 -0.04431 -0.03360 -0.02820 -0.02256 0.00416 0.00798 0.02598 0.02873 0.04988 0.07239 0.08252 0.08869 0.09055 0.09229 0.09371 0.09431 0.09470 0.09696 0.10447 0.10728 0.10895 0.11600 0.11851 0.12379 0.12636 0.13267 0.13790 0.14278 0.14771 0.15133 0.15271 0.15816 0.16184 0.16376 0.16810 0.17262 0.17659 0.18064 0.18599 0.18791 0.18951 0.19152 0.19292 0.19998 0.21038 0.21477 0.21973 0.22255 0.22608 0.23055 0.24143 0.25514 0.25835 0.26178 0.26913 0.27341 0.27492 0.28029 0.28393 0.28481 0.29005 0.29398 0.29753 0.29858 0.30254 0.30635 0.30828 0.31158 0.31761 0.32492 0.32721 0.33696 0.34088 0.34253 0.34724 0.35043 0.35301 0.35636 0.36089 0.36509 0.36805 0.37341 0.37973 0.38735 0.39226 0.39357 0.39740 0.39950 0.40139 0.40708 0.40855 0.41613 0.42175 0.42540 0.42801 0.43621 0.43925 0.44094 0.44978 0.45508 0.46112 0.46443 0.47215 0.47704 0.48482 0.50787 0.51193 0.51794 0.53226 0.53673 0.53923 0.54772 0.57104 0.59229 0.60268 0.61243 0.62080 0.62856 0.63398 0.64363 0.64772 0.65925 0.66323 0.66682 0.67024 0.69154 0.71327 0.74542 0.75500 0.76759 0.77309 0.78569 0.78966 0.80088 0.81607 0.82826 0.83855 0.84035 0.84859 0.85038 0.86202 0.87071 0.88417 0.89755 0.91014 0.91107 0.91700 0.93268 0.93508 0.94919 0.95572 0.96368 0.97459 0.97879 1.00667 1.01681 1.02575 1.03238 1.04279 1.05212 1.06761 1.07335 1.08003 1.08270 1.09640 1.10201 1.10985 1.11546 1.12223 1.13461 1.13966 1.14461 1.15581 1.16668 1.17342 1.17492 1.20383 1.22746 1.23436 1.25408 1.27089 1.28188 1.30409 1.31719 1.33916 1.36629 1.37931 1.45856 1.48146 1.50545 1.52399 1.59409 1.59780 1.71334 1.80706 1.81477 22.29687 22.37501 22.41008 22.41099 22.54181 22.54587 22.55619 22.56349 22.58483 22.59758 22.60730 22.61169 22.61301 22.62327 22.64121 22.67208 22.69233 22.73263 22.75395 22.76146 22.79678 22.81485 41.46412 41.46665 41.48781 41.56532 41.56568 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.296913 -0.298881 -0.268779 -0.267582 -0.453911 0.028449 -0.056729 0.469502 -0.054083 0.446476 -0.350864 -0.757450 -0.756812 -0.350326 -0.303375 -0.308468 -0.537552 -0.448144 0.358821 0.199880 -0.358305 -0.431380 -0.377514 0.335719 -0.392975 -0.373717 -0.493141 0.247170 0.249766 0.226225 0.226127 0.222783 0.227509 0.230279 0.208690 0.234519 0.235844 0.230900 0.207637 0.218199 0.220745 0.222446 0.214586 0.255290 0.245518 0.251600 0.241800 0.244889 0.247967 0.244559 0.193571 0.208985 0.340448 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O 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 C -0.296913 -0.298881 -0.268779 -0.267582 -0.113463 0.028449 0.190441 0.469502 0.195683 0.446476 0.101488 -0.083962 -0.082431 0.099966 0.135570 0.128564 -0.282262 -0.202626 0.358821 0.199880 -0.106705 -0.189579 -0.132625 0.335719 -0.145009 -0.129158 -0.090584 0.00000 4.62912331e-01 -4.86717956e-02 5.82957669e-01 3.42920626e+02 2.93567788e+00 2.50541933e+02 -1.92368386e+01 -1.29736893e+00 1.91189007e+02 -23.0952 -1.5757 -0.0007 0.0003 0.0006 5.1454 10.6476 14.1117 17.2961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.0065 13.9830 17.1060 31.9327 36.4325 45.4232 48.2824 55.1699 81.6718 86.4830 95.7206 104.0249 114.6854 125.6911 130.0885 154.2575 177.4711 190.5592 216.1267 223.4889 245.8572 266.2043 277.5998 299.0456 307.0455 317.9941 333.2655 334.4195 356.2320 380.7819 396.5259 409.3267 414.6497 423.5534 448.8698 463.0923 478.2474 506.7967 519.3362 555.4651 563.0823 585.4947 632.8492 645.5585 651.8560 727.9334 732.1030 740.3724 754.3451 763.2942 779.7387 796.4650 801.1249 812.5796 814.4172 815.8780 840.6333 877.5254 897.8680 901.5068 911.9324 926.2694 931.2876 939.8629 946.1384 947.1049 966.0720 966.6625 971.1201 974.2065 986.2545 986.9974 1001.5300 1008.8822 1028.2215 1028.5319 1088.9891 1097.6850 1098.0572 1107.5116 1112.0327 1114.1722 1116.5840 1134.3570 1139.6862 1140.8786 1153.7589 1171.4843 1183.7510 1200.6734 1212.8471 1213.0822 1223.1884 1225.6327 1227.8840 1237.9139 1238.5197 1241.8274 1264.0137 1294.1369 1307.2388 1348.7120 1349.5514 1364.6984 1371.0454 1376.6512 1396.1342 1399.3291 1414.5623 1414.7086 1416.5783 1426.2113 1465.6089 1469.4486 1472.6043 1473.7755 1475.6191 1483.2713 1484.1148 1486.3451 1487.9244 1497.5121 1499.9588 1581.2438 1590.9701 1620.0953 1621.1750 2961.0621 2961.9390 2963.9682 2976.0216 2979.6481 3023.3852 3023.9540 3028.0869 3070.7476 3071.6330 3073.1298 3073.7921 3082.7381 3085.6718 3113.9819 3116.5544 3122.0765 3130.0499 3142.9059 3143.8349 3161.6848 3164.8917 3165.7755 3181.6288 3182.9257 3553.1694 1.8188 6.6041 6.1193 4.0394 3.9255 5.3162 3.6867 4.0426 4.4062 4.7665 3.4620 3.5201 2.4940 3.6641 3.2652 4.4557 4.4705 4.1247 3.8499 3.9722 3.1179 3.0414 1.7840 2.2185 2.1501 1.2296 3.6338 4.0180 3.2576 3.8243 3.5699 2.6533 2.5917 2.6433 3.9812 3.9298 3.9911 3.7610 3.4756 2.8063 4.4604 3.6927 6.9855 6.4617 4.3501 5.2211 5.0703 3.7652 4.4462 3.7632 5.7485 4.2801 4.1359 2.4588 1.4837 2.0307 1.5448 3.2178 1.1978 1.1922 2.1494 2.3429 1.5117 1.5169 1.4858 2.5225 2.2215 2.2883 1.3890 1.6411 3.2822 3.3803 2.4724 1.4091 1.4189 1.4251 1.9518 1.3627 1.3674 1.9050 1.3394 1.8458 1.3796 1.9016 1.5408 1.5737 2.7206 1.2244 1.3533 1.2897 1.3616 1.3222 2.0651 2.4834 1.9938 1.4578 1.4742 2.2978 2.2017 1.4080 1.3009 1.4779 1.4147 3.9224 3.9840 1.2105 1.2046 1.5396 2.4526 2.1864 2.2415 3.3518 1.0668 1.1792 1.1989 1.1947 1.0927 1.1938 1.2361 1.0844 1.0569 2.0365 2.1043 7.0819 7.5271 6.5045 6.5048 1.0582 1.0556 1.0561 1.0349 1.0356 1.1048 1.1068 1.1065 1.0995 1.0531 1.0532 1.0992 1.0998 1.0996 1.0920 1.0919 1.0910 1.0887 1.0865 1.0865 1.0948 1.0951 1.0956 1.1192 1.1194 1.0666 0.0006 0.0008 0.0011 0.0024 0.0031 0.0065 0.0051 0.0072 0.0173 0.0210 0.0187 0.0224 0.0193 0.0341 0.0326 0.0625 0.0830 0.0882 0.1060 0.1169 0.1110 0.1270 0.0810 0.1169 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15.8235 12.8647 17.1647 16.1886 3.4059 31.3583 29.1676 4.1533 8 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 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 -0.01 -0.01 0.03 0.00 0.00 0.01 -0.03 -0.02 0.00 -0.01 0.01 0.00 0.21 -0.05 -0.02 -0.01 0.01 0.00 -0.02 -0.02 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 0.01 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 -0.03 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 0.01 -0.03 -0.02 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 0.02 0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.14 -0.09 -0.10 -0.07 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