Gaussian 09 GINC-KIMIK2065 CBGUSER 000203087 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 314.2741999999998 0 1 AuxInfo=1/0/N:5,7,16,25,26,14,15,21,23,22,24,10,11,17,19,18,20,8,4,3,2,6,12,13,9,1/E:(4,5)(6,7)(8,9,10,11)(12,13)(14,15,16,17)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.3,23.3,24.3,25.3/rA:53NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s2;s3;s1;s4;s8;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s12;s13;s17;s18;s19;s20;s21s23;s22s24;s2;s3;s3;s4;s4;s5;s5;s5;s7;s7;s7;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29245.inp" -scrdir="/scratch/" chk=000203087.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000203087 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 14 12 12 12 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 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 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 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 2 4 7 3 5 27 6 28 29 8 30 31 32 33 34 10 11 35 36 37 9 38 12 13 14 39 15 40 17 19 18 20 16 41 16 42 43 21 44 22 45 23 46 24 47 25 48 26 49 25 50 26 51 52 53 1.503 1.5011 1.4933 1.5494 1.5356 1.1251 1.5023 1.1074 1.1132 1.5046 1.1161 1.1137 1.0976 1.0942 1.094 1.4035 1.4046 1.1012 1.1034 1.0993 1.3425 1.0916 1.4846 1.4819 1.3976 1.0877 1.3966 1.0882 1.4044 1.4037 1.404 1.4036 1.3981 1.0886 1.3989 1.0887 1.0872 1.3966 1.0897 1.3971 1.0887 1.3976 1.0882 1.397 1.0936 1.3992 1.0887 1.3989 1.0883 1.3982 1.0885 1.3987 1.0885 1.0878 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 1 3 3 5 2 2 2 6 6 28 1 1 1 8 8 30 2 2 2 32 32 33 3 3 10 1 1 1 35 35 36 4 4 9 8 8 12 6 6 14 6 6 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 21 13 13 22 12 12 23 13 13 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 7 7 3 5 27 5 27 27 6 28 29 28 29 29 8 30 31 30 31 31 32 33 34 33 34 34 10 11 11 35 36 37 36 37 37 9 38 38 12 13 13 14 39 39 15 40 40 17 19 19 18 20 20 16 41 41 16 42 42 15 43 43 21 44 44 22 45 45 23 46 46 24 47 47 25 48 48 26 49 49 25 50 50 26 51 51 23 52 52 24 53 53 113.0075 111.0882 111.3477 108.4868 115.0856 105.88 110.9782 107.812 108.2543 111.3043 110.4228 109.1331 111.0248 110.0547 104.6856 110.7128 107.4643 112.8211 110.1735 109.1271 106.4333 110.4784 111.6438 112.425 107.3705 106.9251 107.7446 120.4881 120.0877 119.4241 109.6711 108.4608 114.8131 106.8192 108.3752 108.4041 124.922 114.6157 120.4609 120.7967 124.0725 115.1301 120.1591 120.0033 119.8376 120.1756 119.8723 119.9521 119.91 120.3632 119.7269 120.0272 120.1164 119.852 120.2668 119.8052 119.928 120.2508 119.8426 119.9065 119.7236 120.1557 120.1207 119.9909 119.7141 120.295 119.9069 119.8633 120.2295 119.9808 119.9584 120.06 119.927 119.4226 120.6458 120.2101 119.8376 119.9522 120.1918 119.8435 119.9644 120.2094 119.8254 119.9653 120.1893 119.8598 119.951 119.8808 120.0357 120.0834 119.932 120.0275 120.0405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 2 2 2 7 7 7 2 2 2 4 4 4 1 1 1 5 5 5 27 27 27 1 1 1 3 3 3 27 27 27 2 2 28 28 29 29 1 1 30 30 31 31 3 3 11 11 3 3 10 10 4 4 38 38 8 8 13 13 8 8 12 12 6 6 39 39 6 6 40 40 9 9 19 19 9 9 17 17 9 9 20 20 9 9 18 18 10 10 41 41 11 11 42 42 12 12 44 44 13 13 45 45 12 12 46 46 13 13 47 47 17 17 48 48 18 18 49 49 19 19 50 50 20 20 51 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 3 5 27 3 5 27 8 30 31 8 30 31 35 36 37 35 36 37 6 28 29 6 28 29 6 28 29 32 33 34 32 33 34 32 33 34 10 11 10 11 10 11 9 38 9 38 9 38 14 39 14 39 15 40 15 40 12 13 12 13 17 19 17 19 18 20 18 20 16 41 16 41 16 42 16 42 21 44 21 44 23 46 23 46 22 45 22 45 24 47 24 47 15 43 15 43 14 43 14 43 25 48 25 48 26 49 26 49 25 50 25 50 26 51 26 51 23 52 23 52 24 53 24 53 21 52 21 52 22 53 22 53 -69.6078 55.3744 174.8961 164.4036 -70.6142 48.9075 174.1385 53.7756 -63.2344 -60.012 179.6252 62.6152 -50.3021 -166.6166 71.9811 -177.2069 66.4786 -54.9237 -160.4558 75.7562 -38.7955 72.1735 -51.6146 -166.1662 -46.222 -170.0101 75.4382 175.6983 56.2885 -64.9414 -60.6283 179.9618 58.7319 57.4994 -61.9105 176.8596 -102.0046 78.0963 21.4408 -158.4582 136.8728 -43.0263 -92.2874 88.1414 26.4466 -153.1246 142.9608 -36.6104 -179.826 0.0957 0.0737 179.9954 179.8793 -0.0264 -0.0208 -179.9265 -178.4709 1.8355 1.0768 -178.6168 -124.7463 55.2226 54.9733 -125.0577 -120.0298 60.7333 60.2609 -118.976 -0.0876 179.8732 179.9905 -0.0487 -0.0186 -179.9456 179.887 -0.04 179.5738 -0.5199 -0.3953 179.511 -179.7633 0.5594 0.2057 -179.4716 -179.5823 0.2108 -0.3434 179.4497 179.3359 -1.4414 0.0977 179.3204 0.0478 179.9695 -179.913 0.0088 0.0053 -179.9165 179.9322 0.0105 0.2909 -179.8258 -179.6149 0.2684 0.3629 -179.8287 -179.4295 0.3789 0.0892 -179.8833 179.7662 -0.2063 0.1297 -179.8624 -179.0834 0.9245 0.0046 179.8958 -179.8786 0.0126 -0.1357 179.813 -179.9439 0.0048 -0.1952 179.9137 179.7773 -0.1139 -0.1115 179.9398 179.8807 -0.068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 318 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= 22155 NPrTT= 112255 LenC2= 18531 LenP2D= 56661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.40D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00296 0.00331 0.00448 0.00477 0.00674 0.00772 0.00921 0.01039 0.01501 0.01636 0.01701 0.01726 0.01925 0.02033 0.02043 0.02060 0.02070 0.02079 0.02081 0.02084 0.02092 0.02095 0.02104 0.02104 0.02106 0.02107 0.02108 0.02111 0.02112 0.02114 0.02115 0.02117 0.02118 0.02120 0.02121 0.02129 0.02250 0.02298 0.03392 0.04064 0.04231 0.04848 0.05333 0.05381 0.05399 0.05588 0.06029 0.06419 0.06772 0.07318 0.09368 0.10287 0.12789 0.13598 0.15455 0.15886 0.15935 0.15996 0.15997 0.15999 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16018 0.16029 0.16043 0.16140 0.17921 0.18891 0.19094 0.20557 0.21626 0.21984 0.21997 0.22000 0.22002 0.22011 0.22082 0.22444 0.22565 0.23476 0.23546 0.23689 0.24768 0.24979 0.25074 0.25541 0.27752 0.28892 0.31032 0.31890 0.31924 0.32157 0.32199 0.32377 0.32461 0.32885 0.33052 0.33316 0.33546 0.33588 0.33958 0.34114 0.34238 0.34294 0.34357 0.34556 0.34778 0.34901 0.34928 0.34963 0.34968 0.34976 0.34983 0.34987 0.34998 0.35013 0.35052 0.35064 0.35077 0.35117 0.35176 0.36062 0.41056 0.41565 0.41608 0.41611 0.41634 0.41870 0.42807 0.45148 0.45185 0.45233 0.45420 0.45452 0.45736 0.45821 0.45878 0.45932 0.46104 0.46113 0.48048 0.58780 RFO step: Lambda=-7.41753834D-08. 1 2 0.00095473 0.00000050 0.00000017 0.00000004 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 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 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1.91011 1.92231 1.87367 1.99284 1.87931 1.93398 1.91540 1.86161 1.87784 1.91858 1.94573 1.94645 1.88262 1.87866 1.88937 2.11864 2.10122 2.06330 1.90512 1.90879 1.99612 1.88648 1.88484 1.87951 2.22670 2.01399 2.04170 2.07734 2.14973 2.05611 2.11242 2.08133 2.08943 2.11219 2.08236 2.08857 2.10821 2.11440 2.06043 2.10207 2.11465 2.06641 2.09668 2.09208 2.09443 2.09693 2.09271 2.09353 2.08485 2.09945 2.09888 2.11136 2.08110 2.09064 2.11004 2.08328 2.08983 2.11220 2.08062 2.08995 2.10485 2.07327 2.10506 2.10009 2.08867 2.09442 2.09799 2.09003 2.09517 2.09896 2.08979 2.09435 2.10281 2.08756 2.09278 2.08316 2.10023 2.09976 2.08419 2.09873 2.10025 -1.12393 1.09800 -3.12315 2.88047 -1.18078 0.88125 -3.12028 1.03143 -1.01790 -0.84440 -2.97588 1.25797 -0.87407 -2.93468 1.23931 3.11839 1.05777 -1.05142 -2.83414 1.31367 -0.71520 1.18897 -0.94641 -2.97528 -0.85609 -2.99147 1.26285 3.03764 0.95089 -1.16329 -1.02819 -3.11494 1.05406 1.00523 -1.08152 3.08749 -1.86356 1.27111 0.27469 -2.87382 2.33063 -0.81788 -1.68744 1.49877 0.42414 -2.67284 2.45346 -0.64351 3.13218 -0.01406 -0.00264 3.13430 -3.13228 0.02074 0.00261 -3.12755 -3.02358 0.12174 0.07278 -3.06508 -2.46928 0.65347 0.66878 -2.49165 -2.43686 0.71668 0.70842 -2.42123 0.00038 3.13869 -3.13655 0.00177 -0.00031 -3.13573 3.12981 -0.00561 3.10371 -0.02341 -0.01961 3.13645 -3.10515 0.06729 0.01810 -3.09264 3.13862 0.00607 -0.01459 3.13604 3.13931 -0.00119 0.00942 -3.13108 0.00197 3.13870 -3.13634 0.00039 -0.00200 -3.13873 3.13341 -0.00332 0.00883 -3.12981 3.13587 -0.00277 0.01178 -3.13144 -3.13889 0.00108 -0.00578 -3.13300 3.10480 -0.02242 -0.00146 -3.13421 3.13902 0.00627 0.00400 3.13576 -3.14056 -0.00880 -0.00350 3.13303 3.13973 -0.00692 -0.00551 -3.13727 3.12167 -0.01009 -0.00162 -3.13814 3.13110 -0.00542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000011 0.004006 0.000955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.281421e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 2 4 7 3 5 27 6 28 29 8 30 31 32 33 34 10 11 35 36 37 9 38 12 13 14 39 15 40 17 19 18 20 16 41 16 42 43 21 44 22 45 23 46 24 47 25 48 26 49 25 50 26 51 52 53 1.5014 1.4983 1.48 1.5601 1.5542 1.1097 1.5221 1.1065 1.1063 1.5162 1.1042 1.1189 1.1043 1.1049 1.1061 1.4183 1.4207 1.1049 1.1039 1.1181 1.3747 1.0988 1.5007 1.4967 1.4142 1.0972 1.4122 1.0978 1.4232 1.4233 1.424 1.4232 1.4136 1.0961 1.4151 1.0962 1.0959 1.4113 1.0955 1.4109 1.0959 1.4116 1.0961 1.4124 1.0979 1.4145 1.0959 1.4152 1.096 1.4144 1.0961 1.4141 1.0964 1.0958 1.096 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 4 1 1 1 3 3 5 2 2 2 6 6 28 1 1 1 8 8 30 2 2 2 32 32 33 3 3 10 1 1 1 35 35 36 4 4 9 8 8 12 6 6 14 6 6 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 21 13 13 22 12 12 23 13 13 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 7 7 3 5 27 5 27 27 6 28 29 28 29 29 8 30 31 30 31 31 32 33 34 33 34 34 10 11 11 35 36 37 36 37 37 9 38 38 12 13 13 14 39 39 15 40 40 17 19 19 18 20 20 16 41 41 16 42 42 15 43 43 21 44 44 22 45 45 23 46 46 24 47 47 25 48 48 26 49 49 25 50 50 26 51 51 23 52 52 24 53 53 114.276 112.583 112.9337 110.7063 115.2466 104.712 111.2121 106.6267 107.7262 112.8614 109.734 107.1446 109.4432 110.1402 107.3514 114.1894 107.674 110.816 109.7423 106.6555 107.5883 109.9318 111.4867 111.5201 107.8625 107.6389 108.2502 121.3885 120.3895 118.2209 109.1568 109.3631 114.3687 108.0827 107.9962 107.6911 127.586 115.3956 116.9716 119.0101 123.1822 117.8075 121.0307 119.2518 119.7169 121.0187 119.3109 119.6672 120.7978 121.1406 118.0533 120.4406 121.164 118.3919 120.1306 119.8675 120.0016 120.1449 119.9039 119.9503 119.454 120.2892 120.2562 120.9734 119.237 119.7845 120.9003 119.363 119.7347 121.0206 119.2084 119.7478 120.6003 118.7932 120.6065 120.3264 119.6676 120.0058 120.207 119.7465 120.0465 120.2621 119.7349 119.9978 120.4843 119.6059 119.9078 119.3546 120.3376 120.3053 119.4116 120.2508 120.3369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 7 7 7 2 2 2 7 7 7 2 2 2 4 4 4 1 1 1 5 5 5 27 27 27 1 1 1 3 3 3 27 27 27 2 2 28 28 29 29 1 1 30 30 31 31 3 3 11 11 3 3 10 10 4 4 38 38 8 8 13 13 8 8 12 12 6 6 39 39 6 6 40 40 9 9 19 19 9 9 17 17 9 9 20 20 9 9 18 18 10 10 41 41 11 11 42 42 12 12 44 44 13 13 45 45 12 12 46 46 13 13 47 47 17 17 48 48 18 18 49 49 19 19 50 50 20 20 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 3 5 27 3 5 27 8 30 31 8 30 31 35 36 37 35 36 37 6 28 29 6 28 29 6 28 29 32 33 34 32 33 34 32 33 34 10 11 10 11 10 11 9 38 9 38 9 38 14 39 14 39 15 40 15 40 12 13 12 13 17 19 17 19 18 20 18 20 16 41 16 41 16 42 16 42 21 44 21 44 23 46 23 46 22 45 22 45 24 47 24 47 15 43 15 43 14 43 14 43 25 48 25 48 26 49 26 49 25 50 25 50 26 51 26 51 23 52 23 52 24 53 24 53 21 52 21 52 22 53 22 -64.4203 62.8736 -178.9719 164.9971 -67.709 50.4454 -178.8237 59.0504 -58.3646 -48.4133 -170.5392 72.0458 -50.0577 -168.116 71.034 178.683 60.6247 -60.2253 -162.3479 75.3058 -40.9408 68.1718 -54.1745 -170.4211 -49.0057 -171.352 72.4014 174.0622 54.4985 -66.6324 -58.8995 -178.4632 60.4059 57.6064 -61.9573 176.9118 -106.7927 72.8101 15.7165 -164.6807 133.5127 -46.8846 -96.6847 85.8979 24.3006 -153.1168 140.5623 -36.8551 179.4588 -0.8083 -0.1522 179.5807 -179.4633 1.1857 0.1519 -179.1992 -173.2059 6.9897 4.1763 -175.6281 -141.4739 37.4558 38.341 -142.7293 -139.6615 41.0366 40.5319 -138.77 0.0204 179.8342 -179.7112 0.1025 -0.0196 -179.6664 179.3291 -0.3176 177.8374 -1.3333 -1.1246 179.7047 -177.9217 3.8378 1.0365 -177.2039 179.8431 0.3627 -0.8359 179.6837 179.8566 -0.079 0.5408 -179.3949 0.1149 179.8328 -179.6986 0.0192 -0.1153 -179.8332 179.5313 -0.1866 0.5097 -179.3287 179.6759 -0.1625 0.6751 -179.4237 -179.8464 0.0548 -0.3322 -179.507 177.8988 -1.276 -0.0859 -179.5758 179.8486 0.3587 0.2238 179.6608 -179.9383 -0.5013 -0.2014 179.5117 179.8977 -0.3892 -0.3115 -179.7487 178.8611 -0.5761 -0.0905 -179.8034 179.3978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2741999999998 AuxInfo=1/0/N:5,7,16,25,26,14,15,21,23,22,24,10,11,17,19,18,20,8,4,3,2,6,12,13,9,1/E:(4,5)(6,7)(8,9,10,11)(12,13)(14,15,16,17)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.3,23.3,24.3,25.3/rA:53NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s2;s3;s1;s4;s8;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s12;s13;s17;s18;s19;s20;s21s23;s22s24;s2;s3;s3;s4;s4;s5;s5;s5;s7;s7;s7;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4167231 0.0964116 0.0857077 -9.90403 -9.90388 -9.90195 -9.89969 -9.89936 -9.89887 -9.89825 -9.89784 -9.89782 -9.89779 -9.89729 -9.89691 -9.89691 -9.89653 -9.89605 -9.89459 -9.89402 -9.89236 -9.89157 -9.88480 -9.87457 -0.83036 -0.79132 -0.77946 -0.77597 -0.73439 -0.71290 -0.67776 -0.67597 -0.67315 -0.67207 -0.67076 -0.66001 -0.62153 -0.61057 -0.58358 -0.55297 -0.54608 -0.54278 -0.53788 -0.53532 -0.52196 -0.49983 -0.48316 -0.46884 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.1304 0.8030 -0.4089 0.9105 -146.1465 -151.3470 -145.8715 -1.1293 2.3918 -1.7661 1.6419 -3.5587 1.9168 -1.1293 2.3918 -1.7661 -42.1654 -42.2380 12.1917 -12.5023 -9.1262 1.8516 1.1850 -12.1872 -7.4974 5.0825 -12345.0028 -2619.5838 -942.8769 -308.6844 -160.9010 -89.8586 82.9172 -121.3658 30.8801 -2925.1378 -2212.7972 -621.2289 -69.7822 5.4783 -37.1675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2741999999998 AuxInfo=1/0/N:5,7,16,25,26,14,15,21,23,22,24,10,11,17,19,18,20,8,4,3,2,6,12,13,9,1/E:(4,5)(6,7)(8,9,10,11)(12,13)(14,15,16,17)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.3,23.3,24.3,25.3/rA:53NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s2;s3;s1;s4;s8;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s12;s13;s17;s18;s19;s20;s21s23;s22s24;s2;s3;s3;s4;s4;s5;s5;s5;s7;s7;s7;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4071516 0.0891035 0.0781667 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= 297 297 297 297 297 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 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= 22155 NPrTT= 112255 LenC2= 18186 LenP2D= 55499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.75D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 296 296 296 296 296 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1021.72697734200 -1021.89500752517 -0.168030183176 -1022.14469472757 -0.249687202400 -1022.13965454482 0.005040182754 -1022.14985526679 -0.010200721971 -1022.15065604805 -0.000800781264 -1022.15068468664 -0.000028638588 -1022.15069456898 -0.000009882333 -1022.15089085869 -0.000196289712 -1022.15090672346 -0.000015864768 -1022.15090598114 0.000000742312 -1022.15090688028 -0.000000899136 -1022.15090689090 -0.000000010620 -1022.15090689139 -0.000000000486 -1022.15090689148 -0.000000000095 -1022.15090689148 -0.000000000004 -1022.15090689 16 1.017649426495e+03 -6.675669414139e+03 2.484527385302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 402653184 MDV= 402450523 LenX= 402450523 LenY= 402351486 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. 5.13174660e-02 3.15930367e-01 -1.60885118e-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 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003935302 0.014067735 -0.000685742 -0.004323414 -0.004818441 0.007390726 -0.007029417 -0.006623797 0.003435093 0.006346079 -0.011254523 0.001774883 0.005150903 0.003647201 0.000239263 -0.009182603 -0.002990954 -0.005757369 -0.005009314 -0.012568370 0.006633915 0.013140239 0.016181883 -0.009983377 -0.013016409 -0.010427832 0.003702807 0.000411683 0.000154160 -0.002806329 -0.001747878 0.000874540 0.003103156 0.008975401 0.002438610 -0.003852358 0.001361152 0.009852434 0.000201124 0.007487220 -0.000237956 -0.008577380 0.003488405 -0.000299131 0.010423391 0.009600169 -0.001463002 0.001456221 0.001980294 -0.005301858 0.004533965 -0.005726296 -0.001358820 -0.003015524 -0.000560960 0.004180174 -0.004445820 0.003879335 0.005199269 0.007393317 -0.002774788 -0.003767295 0.009255522 -0.003663315 -0.006892416 -0.006943774 -0.006495503 0.004541056 -0.006886042 0.006501683 -0.002728455 0.006476077 -0.010498641 0.000551355 0.001450438 0.005105175 -0.009338092 0.001645541 -0.004762309 -0.003878445 -0.007648717 0.002899448 0.002154990 -0.000907721 0.002607083 0.006570753 -0.000401766 -0.003204824 0.005691305 0.003584817 0.000240277 0.003856007 0.000614948 0.004634832 -0.000383164 0.000735589 -0.001868813 0.007042709 0.001528886 -0.003406550 -0.003197336 -0.006038706 0.002726936 -0.000527788 0.001042750 -0.001276776 0.001395696 -0.000809508 0.000745146 0.007504925 -0.007093445 -0.006318426 0.001895289 0.001258540 -0.003017322 0.000060542 -0.005257937 -0.004446375 -0.000093288 0.004134398 0.003597847 -0.000430371 -0.003882790 0.002005464 -0.000647445 0.004838350 0.005758558 -0.001010577 0.000976615 0.002699842 -0.001669830 0.002350687 -0.003569365 0.001126099 -0.003039314 0.002947195 0.001275508 -0.004165934 -0.000104198 0.001702697 -0.000509193 -0.001922770 -0.001563498 0.004350185 -0.001357390 -0.003963388 -0.003225988 -0.003463881 0.001799777 -0.003532067 0.003771219 -0.001157102 0.003641192 -0.005501358 -0.000029369 0.000826495 0.002252007 -0.005142167 0.000467909 0.016181883 0.005133842 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1022.16519701224 -1022.16521566770 -0.000018655461 -1022.16521556083 0.000000106868 -1022.16521574148 -0.000000180648 -1022.16521575849 -0.000000017014 -1022.16521576243 -0.000000003941 -1022.16521576255 -0.000000000123 -1022.16521576254 0.000000000010 -1022.16521576 8 1.016574541743e+03 -6.587984138688e+03 2.441205077634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 402653184 MDV= 402450523 LenX= 402450523 LenY= 402351486 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 -13.987188 -9.928016 -9.917656 -9.914619 -9.914141 -9.911902 -9.911363 -9.905648 -9.905510 -9.905144 -9.904510 -9.904070 -9.903836 -9.903375 -9.903073 -9.902802 -9.902243 -9.901743 -9.900976 -9.900943 -9.900914 -9.900361 -9.898787 -9.894139 -9.892965 -9.878772 -0.832118 -0.784132 -0.774255 -0.768817 -0.729516 -0.711390 -0.677102 -0.673331 -0.670500 -0.668000 -0.666875 -0.658422 -0.623055 -0.610380 -0.584198 -0.554367 -0.543932 -0.542265 -0.534320 -0.533486 -0.522283 -0.499956 -0.481022 -0.465313 -0.456689 -0.443227 -0.424784 -0.421062 -0.416049 -0.410745 -0.404301 -0.400699 -0.396055 -0.392746 -0.383463 -0.376178 -0.374438 -0.370663 -0.369110 -0.365706 -0.364150 -0.350582 -0.344548 -0.340383 -0.333652 -0.324173 -0.322373 -0.321684 -0.317126 -0.310785 -0.305938 -0.301605 -0.299083 -0.295418 -0.291384 -0.288832 -0.284682 -0.280626 -0.255909 -0.227013 -0.223176 -0.222958 -0.220029 -0.214425 -0.191740 -0.159453 -0.064594 -0.040687 -0.038195 -0.036068 -0.033231 -0.027496 0.017456 0.082553 0.085584 0.092034 0.093201 0.096025 0.099499 0.103055 0.105706 0.110161 0.112616 0.114989 0.123331 0.130578 0.131013 0.133956 0.136547 0.138020 0.140277 0.141988 0.145113 0.150510 0.153373 0.156482 0.156944 0.161632 0.162423 0.171056 0.178814 0.181589 0.184131 0.190890 0.201468 0.205107 0.205742 0.213209 0.215258 0.217985 0.222195 0.225059 0.228175 0.231194 0.239499 0.242724 0.248308 0.254148 0.259614 0.264859 0.270872 0.276498 0.282238 0.285891 0.288805 0.295233 0.296925 0.298727 0.301802 0.307300 0.310602 0.316564 0.325330 0.328082 0.332740 0.335945 0.343371 0.347286 0.353613 0.355001 0.357692 0.359667 0.366627 0.368033 0.372614 0.375849 0.376271 0.377953 0.381831 0.384627 0.389478 0.394247 0.397897 0.402407 0.405099 0.406912 0.409847 0.412714 0.416538 0.422116 0.423461 0.426913 0.435005 0.436868 0.442981 0.445392 0.448440 0.458908 0.466507 0.469871 0.477966 0.480797 0.495845 0.504553 0.507979 0.513286 0.521245 0.524361 0.526089 0.538532 0.543611 0.569979 0.573453 0.582650 0.587393 0.596337 0.606173 0.614341 0.615869 0.622805 0.627079 0.633680 0.636515 0.647699 0.651533 0.655537 0.660168 0.670727 0.680679 0.698104 0.722283 0.723824 0.737573 0.755548 0.755806 0.793499 0.814782 0.826916 0.842355 0.865019 0.880863 0.898798 0.904644 0.913896 0.915372 0.923322 0.933986 0.938877 0.942014 0.948536 0.966879 0.970145 0.985263 0.996943 1.006607 1.019665 1.031442 1.041841 1.053861 1.056891 1.066019 1.088108 1.099399 1.104574 1.116308 1.122731 1.132002 1.150206 1.156718 1.159023 1.166797 1.177495 1.183059 1.205038 1.216257 1.223907 1.249972 1.253291 1.271912 1.283443 1.318125 1.323305 1.331225 1.365960 1.383957 1.394542 1.437020 1.462677 1.497530 1.505371 1.540463 1.585100 22.299984 22.342905 22.424531 22.505668 22.526094 22.555917 22.557312 22.558550 22.569301 22.594037 22.603180 22.612552 22.639910 22.643890 22.668817 22.671838 22.677434 22.684766 22.689683 22.698891 22.715530 22.763068 22.781585 22.782133 22.791250 31.550578 22.049522 15.960070 15.957389 15.954358 15.954029 15.955463 15.953880 15.957372 15.955661 15.956067 15.955874 15.955912 15.955853 15.954511 15.955969 15.956345 15.955778 15.954329 15.954322 15.955349 15.955601 15.954344 15.954612 15.953578 15.955510 15.956475 1.695740 1.476505 1.479828 1.491175 1.516782 1.480881 1.546220 1.598388 1.601843 1.608952 1.632280 1.573186 1.502153 1.461550 1.513285 1.426144 1.444799 1.443659 1.513080 1.497672 1.473587 1.362808 1.246204 0.998708 1.002041 1.150614 1.206017 1.131695 1.178489 1.283790 1.308949 1.273368 1.347116 1.321544 1.263736 1.205519 1.124438 1.182872 1.180162 1.281401 1.203330 1.257034 1.218411 1.093680 1.215963 1.064555 1.039285 1.027089 1.130297 1.372116 1.327677 1.257207 1.342845 1.240516 1.380546 1.414908 1.313613 1.452852 1.197297 1.128740 1.164659 1.132441 1.150691 1.209175 1.274564 1.712424 1.419355 1.348087 1.396160 1.370559 1.423585 1.425972 1.582587 1.221290 1.224226 1.257791 1.305070 1.478311 1.202080 1.297502 1.317318 1.310641 1.134892 1.333658 1.155270 1.145080 1.122720 1.145043 1.150548 1.170616 1.135726 1.190573 1.157363 1.131502 1.288558 1.343043 1.309421 1.275432 1.248857 1.272771 1.334121 1.214400 1.314446 1.320767 1.516188 1.573649 1.129528 1.389683 1.188998 1.197454 1.323118 1.307448 1.100050 1.104627 1.311405 1.225442 1.274862 1.252831 1.149290 1.212669 1.277287 1.354870 1.376921 1.367292 1.399119 1.531496 1.483194 1.434004 1.499654 1.570553 1.422136 1.521593 1.806337 1.491678 1.422188 1.595655 1.571154 1.620873 1.862718 1.648448 1.978950 1.879227 1.727889 1.734328 1.567878 1.589984 1.632671 1.660399 1.782465 1.780411 1.473978 1.776860 1.753730 1.758123 1.947801 1.677907 2.134046 2.009574 1.851021 1.691323 1.944541 2.023906 1.812199 2.241880 1.970218 1.840516 2.171557 2.116642 2.159635 1.995168 1.926767 1.733286 2.015549 1.887156 1.639802 1.966300 1.966938 1.982043 2.323899 2.171349 2.071485 1.953676 2.296907 2.159088 2.132089 2.042805 2.051374 2.340787 2.546554 2.063672 2.734405 2.796708 2.583290 1.979811 2.711379 1.846943 2.105829 1.821406 2.122725 2.228569 2.588642 2.801746 2.594327 2.405290 2.361466 2.400722 2.183080 2.553286 2.523343 2.393967 2.887880 2.865381 2.806303 2.947260 2.923633 2.899426 2.901102 2.969347 2.911432 2.870808 2.752633 2.948323 2.957079 2.891437 2.929086 2.991130 2.964698 2.870939 3.038090 2.999854 2.794281 2.946259 2.707768 2.791108 2.710865 2.674578 2.651101 2.779561 2.747690 2.641566 2.695147 2.635344 2.663206 2.762329 2.675728 2.701520 2.775827 2.793154 2.769260 2.773842 2.770525 2.786902 2.803106 2.766406 2.920756 2.884162 2.866753 2.909582 2.935028 2.933174 2.989767 3.900426 57.408551 57.407881 57.405617 57.407721 57.411688 57.405306 57.405957 57.405722 57.405449 57.404530 57.399344 57.403461 57.400692 57.396445 57.389548 57.390328 57.396815 57.395132 57.401097 57.399294 57.392007 57.393725 57.379608 57.378680 57.385446 80.070846 1.016574541743D+03 PT8304.700S Mon Nov 6 23:54:55 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.15954 0.83071 0.83909 0.78407 0.90273 1.05139 1.01691 0.10173 0.22240 0.18307 1.17444 0.81402 0.73485 0.55859 0.78307 0.87295 0.90672 0.01596 0.02303 0.16810 1.17423 0.81401 0.71891 0.72076 0.88328 0.87592 0.93048 0.09291 0.11451 0.26783 1.17429 0.81411 0.72645 0.69489 0.86746 0.94678 0.83391 0.07577 0.20787 0.10038 1.17419 0.81431 0.72445 0.69076 0.92595 0.91008 0.89714 0.23824 0.20583 0.17913 1.17438 0.81387 0.75641 0.38684 0.91152 0.75875 0.92271 -0.17448 0.19669 -0.25520 1.17427 0.81428 0.73339 0.69646 0.94272 0.83023 0.91176 0.22995 0.12666 0.19887 1.17438 0.81391 0.74809 0.53053 0.89946 0.93464 0.77569 0.06482 0.16036 0.26821 1.17433 0.81377 0.75489 0.40935 0.90952 0.92327 0.78552 -0.10818 -0.11532 0.22599 1.17436 0.81400 0.75239 0.53747 0.92336 0.77114 0.93573 0.07383 0.24770 0.21258 1.17435 0.81401 0.75150 0.53485 0.92976 0.77282 0.93029 0.11313 0.24822 0.14879 1.17434 0.81377 0.75382 0.45645 0.91323 0.80270 0.89752 -0.11816 0.14702 -0.14479 1.17432 0.81375 0.75078 0.48290 0.85582 0.90542 0.85914 0.00252 -0.09447 -0.01585 1.17439 0.81411 0.75570 0.50741 0.92882 0.75838 0.93380 0.06456 0.24111 0.05836 1.17439 0.81411 0.75538 0.51040 0.92211 0.75903 0.94026 -0.00340 0.23990 0.12579 1.17438 0.81415 0.75441 0.52013 0.93783 0.76853 0.91737 0.14310 0.24398 -0.02419 1.17436 0.81395 0.75280 0.54552 0.93157 0.79456 0.90138 0.08895 0.22048 0.18138 1.17436 0.81394 0.75215 0.55015 0.85842 0.90962 0.85977 0.21372 0.05870 0.22834 1.17436 0.81396 0.75218 0.54075 0.92510 0.79279 0.91019 0.06696 0.23704 0.22194 1.17437 0.81390 0.75404 0.55032 0.83327 0.93618 0.85748 0.15283 0.11959 0.22490 1.17439 0.81410 0.75579 0.50916 0.92338 0.78951 0.90871 -0.01030 0.21577 0.14281 1.17438 0.81411 0.75507 0.51024 0.84416 0.92224 0.85662 0.10662 0.09941 0.14320 1.17439 0.81411 0.75513 0.51030 0.92985 0.78980 0.90209 0.04803 0.22209 0.08456 1.17438 0.81410 0.75423 0.51459 0.85315 0.91413 0.85794 0.21360 -0.02593 0.16821 1.17439 0.81414 0.75503 0.52186 0.94145 0.79014 0.88980 0.14480 0.19773 0.01904 1.17439 0.81413 0.75492 0.52598 0.84426 0.92941 0.84694 0.13898 0.13665 0.08851 0.51278 0.25271 0.51459 0.27222 0.50885 0.24888 0.51297 0.24657 0.51456 0.29304 0.51200 0.23655 0.51610 0.25639 0.51653 0.26139 0.51503 0.26265 0.51394 0.23420 0.51690 0.28761 0.51986 0.22348 0.52067 0.23802 0.52026 0.23778 0.52015 0.25307 0.52016 0.25353 0.52009 0.24902 0.51828 0.23159 0.51894 0.23333 0.51922 0.22764 0.51191 0.19456 0.51960 0.25135 0.51985 0.25112 0.51993 0.25175 0.51989 0.24819 0.51982 0.24882 0.51989 0.24857 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 N C C C 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 H -0.091628 -0.051730 -0.592837 -0.441918 -0.760072 0.508506 -0.658600 -0.370084 0.226866 -0.442555 -0.417711 0.304088 0.265670 -0.236625 -0.237979 -0.249696 -0.404948 -0.419175 -0.435259 -0.416867 -0.223322 -0.226032 -0.230357 -0.238398 -0.248363 -0.254167 0.234503 0.213195 0.242267 0.240457 0.192402 0.251446 0.227516 0.222080 0.222323 0.251865 0.195495 0.256656 0.241308 0.241954 0.226779 0.226311 0.230888 0.250130 0.247733 0.253145 0.293530 0.229049 0.229032 0.228316 0.231920 0.231354 0.231541 0.00000 -9.91190 -9.91136 -9.90565 -9.90551 -9.90514 -9.90451 -9.90407 -9.90384 -9.90338 -9.90307 -9.90280 -9.90224 -9.90174 -9.90098 -9.90094 -9.90091 -9.90036 -9.89879 -9.89414 -9.89296 -9.87877 -0.83212 -0.78413 -0.77425 -0.76882 -0.72952 -0.71139 -0.67710 -0.67333 -0.67050 -0.66800 -0.66688 -0.65842 -0.62306 -0.61038 -0.58420 -0.55437 -0.54393 -0.54227 -0.53432 -0.53349 -0.52228 -0.49996 -0.48102 -0.46531 -0.45669 -0.44323 -0.42478 -0.42106 -0.41605 -0.41074 -0.40430 -0.40070 -0.39606 -0.39275 -0.38346 -0.37618 -0.37444 -0.37066 -0.36911 -0.36571 -0.36415 -0.35058 -0.34455 -0.34038 -0.33365 -0.32417 -0.32237 -0.32168 -0.31713 -0.31078 -0.30594 -0.30160 -0.29908 -0.29542 -0.29138 -0.28883 -0.28468 -0.28063 -0.25591 -0.22701 -0.22318 -0.22296 -0.22003 -0.21442 -0.19174 -0.15945 -0.06459 -0.04069 -0.03819 -0.03607 -0.03323 -0.02750 0.01746 0.08255 0.08558 0.09203 0.09320 0.09603 0.09950 0.10305 0.10571 0.11016 0.11262 0.11499 0.12333 0.13058 0.13101 0.13396 0.13655 0.13802 0.14028 0.14199 0.14511 0.15051 0.15337 0.15648 0.15694 0.16163 0.16242 0.17106 0.17881 0.18159 0.18413 0.19089 0.20147 0.20511 0.20574 0.21321 0.21526 0.21799 0.22219 0.22506 0.22817 0.23119 0.23950 0.24272 0.24831 0.25415 0.25961 0.26486 0.27087 0.27650 0.28224 0.28589 0.28880 0.29523 0.29692 0.29873 0.30180 0.30730 0.31060 0.31656 0.32533 0.32808 0.33274 0.33594 0.34337 0.34729 0.35361 0.35500 0.35769 0.35967 0.36663 0.36803 0.37261 0.37585 0.37627 0.37795 0.38183 0.38463 0.38948 0.39425 0.39790 0.40241 0.40510 0.40691 0.40985 0.41271 0.41654 0.42212 0.42346 0.42691 0.43500 0.43687 0.44298 0.44539 0.44844 0.45891 0.46651 0.46987 0.47797 0.48080 0.49584 0.50455 0.50798 0.51329 0.52125 0.52436 0.52609 0.53853 0.54361 0.56998 0.57345 0.58265 0.58739 0.59634 0.60617 0.61434 0.61587 0.62280 0.62708 0.63368 0.63652 0.64770 0.65153 0.65554 0.66017 0.67073 0.68068 0.69810 0.72228 0.72382 0.73757 0.75555 0.75581 0.79350 0.81478 0.82692 0.84235 0.86502 0.88086 0.89880 0.90464 0.91390 0.91537 0.92332 0.93399 0.93888 0.94201 0.94854 0.96688 0.97015 0.98526 0.99694 1.00661 1.01966 1.03144 1.04184 1.05386 1.05689 1.06602 1.08811 1.09940 1.10457 1.11631 1.12273 1.13200 1.15021 1.15672 1.15902 1.16680 1.17750 1.18306 1.20504 1.21626 1.22391 1.24997 1.25329 1.27191 1.28344 1.31812 1.32331 1.33122 1.36596 1.38396 1.39454 1.43702 1.46268 1.49753 1.50537 1.54046 1.58510 22.29998 22.34290 22.42453 22.50567 22.52609 22.55592 22.55731 22.55855 22.56930 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.15945 0.83084 0.83165 0.76597 0.89400 1.08621 1.01307 0.08633 0.25810 0.17675 1.17444 0.81404 0.73446 0.56106 0.77977 0.86640 0.91363 0.01011 0.02739 0.16505 1.17425 0.81404 0.71961 0.71774 0.87053 0.87829 0.93116 0.09145 0.13114 0.25783 1.17429 0.81412 0.72563 0.69679 0.86186 0.95017 0.83542 0.07279 0.20847 0.10480 1.17423 0.81433 0.72281 0.69831 0.92162 0.89603 0.89478 0.23848 0.19061 0.18883 1.17442 0.81392 0.75507 0.40849 0.90239 0.75395 0.91486 -0.16866 0.20497 -0.26364 1.17428 0.81431 0.73259 0.69863 0.93850 0.84234 0.89800 0.22220 0.13865 0.18836 1.17440 0.81394 0.74498 0.56660 0.89523 0.92619 0.76761 0.05036 0.15872 0.28128 1.17439 0.81381 0.75478 0.42584 0.90128 0.90892 0.77697 -0.11055 -0.14115 0.21991 1.17440 0.81403 0.75171 0.55721 0.91817 0.76326 0.92812 0.07809 0.25506 0.19850 1.17439 0.81404 0.75097 0.55226 0.92340 0.76507 0.92441 0.09006 0.25432 0.15224 1.17438 0.81383 0.75132 0.48430 0.90192 0.83670 0.85334 -0.10184 0.05735 -0.05976 1.17436 0.81380 0.74785 0.51517 0.87665 0.90215 0.81823 -0.04692 -0.10083 0.07212 1.17442 0.81414 0.75550 0.51937 0.92111 0.75253 0.92840 0.04734 0.24857 0.06798 1.17442 0.81414 0.75504 0.52369 0.91702 0.75283 0.93294 0.00418 0.24760 0.11347 1.17442 0.81418 0.75442 0.53414 0.93504 0.75927 0.90883 0.14036 0.24874 -0.02501 1.17439 0.81397 0.75229 0.56248 0.91859 0.83731 0.85335 0.05967 0.21598 0.20527 1.17439 0.81396 0.75204 0.56235 0.88424 0.91366 0.81062 0.21673 0.03152 0.23856 1.17439 0.81398 0.75131 0.56040 0.92126 0.82316 0.86496 0.09101 0.21595 0.20776 1.17439 0.81390 0.75348 0.57890 0.85730 0.94795 0.80441 0.15100 0.12165 0.20267 1.17441 0.81413 0.75496 0.52436 0.91836 0.82975 0.85682 0.03270 0.16256 0.16086 1.17441 0.81414 0.75391 0.52724 0.86728 0.92864 0.81004 0.08115 0.10343 0.17718 1.17442 0.81413 0.75433 0.52683 0.91612 0.83172 0.85651 0.01785 0.19672 0.14323 1.17441 0.81412 0.75332 0.53201 0.87775 0.91522 0.81356 0.19504 -0.03664 0.21029 1.17442 0.81416 0.75501 0.53655 0.93416 0.82362 0.84327 0.14777 0.13674 0.08271 1.17442 0.81415 0.75492 0.54030 0.86323 0.93325 0.80353 0.08915 0.12166 0.15503 0.51866 0.24908 0.51487 0.26968 0.51077 0.25817 0.51654 0.23364 0.51252 0.29418 0.50894 0.24430 0.51188 0.26454 0.51124 0.27859 0.51370 0.26537 0.51289 0.23262 0.51047 0.30167 0.51779 0.24162 0.51649 0.25110 0.51629 0.25054 0.51630 0.26017 0.51641 0.26056 0.51603 0.25683 0.51505 0.22748 0.51544 0.22942 0.51626 0.23767 0.50765 0.18827 0.51621 0.25773 0.51635 0.25782 0.51629 0.25938 0.51626 0.25841 0.51598 0.25556 0.51610 0.25644 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 N C C C 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 H -0.102360 -0.046344 -0.586052 -0.444334 -0.740030 0.504206 -0.647866 -0.379315 0.275803 -0.438564 -0.401165 0.288443 0.227421 -0.229373 -0.235334 -0.244404 -0.393295 -0.398058 -0.424176 -0.405648 -0.228906 -0.237425 -0.231855 -0.249067 -0.248422 -0.249642 0.232259 0.215452 0.231059 0.249818 0.193294 0.246753 0.223581 0.210167 0.220929 0.254487 0.187862 0.240591 0.232415 0.233169 0.223532 0.223034 0.227134 0.257477 0.255135 0.246071 0.304077 0.226056 0.225832 0.224327 0.225330 0.228457 0.227464 0.00000 6.42345189e-02 3.14424719e-01 -1.14277450e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1633 0.7992 -0.2905 0.8659 -142.9440 -150.0665 -150.0958 -0.1665 2.4967 -3.3625 4.7581 -2.3644 -2.3937 -0.1665 2.4967 -3.3625 -38.5657 -55.2646 13.4376 -33.8701 -6.6507 5.8434 19.5854 -3.3822 -0.3896 10.7983 -13363.6446 -2814.7702 -830.8691 -433.6708 -180.0597 -253.3877 121.0681 -139.3758 104.5676 -3129.7036 -2458.0968 -651.2176 -73.2552 22.1671 -108.7223 0 -1022.1652158 8.701E-9 1.54E-5 3.5375135,-1.7578833,-1.7796302,-0.1238105,1.8562418,-2.4999719 C01[X(C25H27N1)] 0.0642345 0.3144247 -0.1142775 @ 0.000004788 -0.000047312 0.000043153 0.000048280 -0.000005062 -0.000034477 -0.000035987 0.000003333 -0.000003635 -0.000053283 0.000012750 -0.000048516 0.000005632 0.000026924 -0.000009274 0.000010939 -0.000006751 -0.000011793 -0.000035959 0.000026019 0.000024264 0.000007433 -0.000007960 -0.000003545 -0.000008083 0.000042508 -0.000015563 0.000001245 -0.000000132 -0.000002425 0.000012071 0.000005919 0.000000855 -0.000020838 0.000012476 -0.000016919 0.000052957 -0.000024638 0.000042065 0.000004559 0.000004815 -0.000007438 -0.000004400 -0.000000921 0.000000864 0.000011500 -0.000005036 -0.000007744 0.000004146 -0.000023169 0.000027081 -0.000025267 -0.000019161 -0.000032086 -0.000006973 0.000012223 0.000015711 -0.000005319 0.000019581 -0.000007172 0.000002148 -0.000009886 0.000003018 -0.000013125 -0.000001284 -0.000008475 0.000011677 0.000002120 -0.000005807 0.000005655 -0.000024531 0.000000710 0.000001473 -0.000002233 0.000006224 0.000014537 0.000022426 0.000003498 -0.000003264 0.000006292 -0.000005797 0.000004623 0.000002108 0.000011481 0.000005834 0.000013371 -0.000004584 0.000005246 -0.000013393 0.000000138 0.000004549 -0.000014043 0.000028200 -0.000003660 -0.000007920 0.000003650 -0.000003491 -0.000013874 0.000006346 0.000009436 0.000004445 0.000019828 0.000001582 -0.000002399 -0.000006931 0.000000604 0.000005393 -0.000006850 -0.000000707 0.000005977 0.000006390 0.000018853 0.000000874 0.000009116 0.000001005 0.000004925 -0.000001110 0.000003295 -0.000003876 -0.000003282 -0.000003170 0.000002340 -0.000003272 -0.000000468 -0.000001075 -0.000007036 -0.000002594 0.000003658 -0.000005897 -0.000007446 0.000006931 -0.000007014 0.000007698 0.000001321 0.000009914 -0.000015655 -0.000007688 0.000001520 -0.000011441 0.000000675 -0.000004699 -0.000006321 0.000004271 -0.000001958 0.000008343 -0.000001193 -0.000002062 -0.000000738 -0.000000963 0.000011323 -0.000001229 -0.000003815 -0.000008651 -0.000000435 -0.000004088 0.000012137 -0.000000252 -0.000001274 -0.000003472 314.2741999999998 AuxInfo=1/0/N:5,7,16,25,26,14,15,21,23,22,24,10,11,17,19,18,20,8,4,3,2,6,12,13,9,1/E:(4,5)(6,7)(8,9,10,11)(12,13)(14,15,16,17)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.3,23.3,24.3,25.3/rA:53NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s2;s3;s1;s4;s8;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s12;s13;s17;s18;s19;s20;s21s23;s22s24;s2;s3;s3;s4;s4;s5;s5;s5;s7;s7;s7;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000203087 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C25H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 314.2741999999998 0 1 AuxInfo=1/0/N:5,7,16,25,26,14,15,21,23,22,24,10,11,17,19,18,20,8,4,3,2,6,12,13,9,1/E:(4,5)(6,7)(8,9,10,11)(12,13)(14,15,16,17)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.3,23.3,24.3,25.3/rA:53NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s2;s3;s1;s4;s8;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s12;s13;s17;s18;s19;s20;s21s23;s22s24;s2;s3;s3;s4;s4;s5;s5;s5;s7;s7;s7;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30046.inp" -scrdir="/scratch/" chk=000203087-Freq.chk nprocshared=4 mem=3GB #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 000203087 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 14 12 12 12 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 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 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 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| 0.000366 0.000063 0.080721 0.023784 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.935896e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2108.0392807622 314 732 314 92 92 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 C25H27N 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 0 314.2741999999998 AuxInfo=1/0/N:5,7,16,25,26,14,15,21,23,22,24,10,11,17,19,18,20,8,4,3,2,6,12,13,9,1/E:(4,5)(6,7)(8,9,10,11)(12,13)(14,15,16,17)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.3,23.3,24.3,25.3/rA:53NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s2;s3;s1;s4;s8;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s12;s13;s17;s18;s19;s20;s21s23;s22s24;s2;s3;s3;s4;s4;s5;s5;s5;s7;s7;s7;s8;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4071515 0.0891035 0.0781667 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= 22155 NPrTT= 112255 LenC2= 18186 LenP2D= 55499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.75D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 296 296 296 296 296 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1021.77356706162 -1021.91949334881 -0.145926287187 -1022.15675925192 -0.237265903109 -1022.14729358960 0.009465662314 -1022.16441601878 -0.017122429174 -1022.16510229088 -0.000686272105 -1022.16513208704 -0.000029796161 -1022.16514128942 -0.000009202373 -1022.16519335873 -0.000052069308 -1022.16520754716 -0.000014188435 -1022.16520625666 0.000001290497 -1022.16520778132 -0.000001524656 -1022.16520779660 -0.000000015280 -1022.16520779698 -0.000000000382 -1022.16520779710 -0.000000000118 -1022.16520779711 -0.000000000006 -1022.16520780 16 1.016574533032e+03 -6.587983912861e+03 2.441204891270e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318736 IEndB= 318736 NGot= 402653184 MDV= 402449999 LenX= 402449999 LenY= 402350962 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= 402652336 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= 700000000 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= 2.04D-14 1.00D-09 XBig12= 6.63D+02 1.01D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.38D+02 1.71D+00. 159 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 5.20D-01 5.33D-02. 159 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.07D-04 5.99D-04. 87 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 3.11D-08 1.66D-05. 3 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 2.80D-12 8.16D-08. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 1.39D-15 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 729 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.381 -15.288 257.953 -6.865 17.134 202.079 622.819 -12.263 479.300 -23.350 58.427 412.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10685.700S Tue Nov 7 00:39:42 2017 -13.98720 -9.92802 -9.91767 -9.91462 -9.91414 -9.91191 -9.91136 -9.90563 -9.90551 -9.90515 -9.90451 -9.90407 -9.90383 -9.90337 -9.90307 -9.90280 -9.90224 -9.90174 -9.90098 -9.90095 -9.90091 -9.90036 -9.89879 -9.89413 -9.89298 -9.87877 -0.83212 -0.78413 -0.77426 -0.76882 -0.72952 -0.71139 -0.67710 -0.67333 -0.67050 -0.66800 -0.66688 -0.65842 -0.62305 -0.61038 -0.58420 -0.55437 -0.54393 -0.54227 -0.53432 -0.53349 -0.52228 -0.49996 -0.48102 -0.46532 -0.45669 -0.44323 -0.42479 -0.42107 -0.41605 -0.41075 -0.40430 -0.40070 -0.39606 -0.39275 -0.38346 -0.37618 -0.37444 -0.37066 -0.36911 -0.36571 -0.36415 -0.35058 -0.34455 -0.34038 -0.33365 -0.32417 -0.32237 -0.32168 -0.31712 -0.31079 -0.30594 -0.30161 -0.29908 -0.29542 -0.29139 -0.28883 -0.28468 -0.28063 -0.25591 -0.22702 -0.22318 -0.22296 -0.22003 -0.21442 -0.19174 -0.15946 -0.06460 -0.04069 -0.03819 -0.03607 -0.03323 -0.02750 0.01746 0.08255 0.08558 0.09201 0.09320 0.09603 0.09949 0.10305 0.10571 0.11017 0.11262 0.11499 0.12334 0.13058 0.13100 0.13394 0.13655 0.13802 0.14028 0.14199 0.14511 0.15050 0.15337 0.15648 0.15694 0.16163 0.16242 0.17105 0.17882 0.18158 0.18412 0.19089 0.20147 0.20509 0.20575 0.21321 0.21525 0.21798 0.22219 0.22506 0.22817 0.23119 0.23950 0.24272 0.24830 0.25415 0.25961 0.26485 0.27087 0.27649 0.28224 0.28590 0.28883 0.29525 0.29693 0.29872 0.30181 0.30729 0.31061 0.31656 0.32534 0.32808 0.33274 0.33594 0.34337 0.34728 0.35363 0.35500 0.35768 0.35966 0.36664 0.36803 0.37263 0.37587 0.37628 0.37796 0.38185 0.38462 0.38950 0.39426 0.39790 0.40241 0.40512 0.40690 0.40985 0.41271 0.41656 0.42211 0.42350 0.42691 0.43501 0.43687 0.44299 0.44538 0.44843 0.45890 0.46651 0.46988 0.47797 0.48078 0.49583 0.50456 0.50799 0.51328 0.52123 0.52436 0.52608 0.53852 0.54359 0.56997 0.57344 0.58265 0.58739 0.59635 0.60617 0.61432 0.61586 0.62278 0.62708 0.63367 0.63651 0.64768 0.65151 0.65551 0.66012 0.67071 0.68069 0.69807 0.72227 0.72382 0.73757 0.75553 0.75580 0.79352 0.81478 0.82689 0.84233 0.86500 0.88089 0.89880 0.90464 0.91390 0.91537 0.92332 0.93400 0.93888 0.94202 0.94854 0.96688 0.97015 0.98525 0.99692 1.00660 1.01964 1.03144 1.04183 1.05386 1.05690 1.06602 1.08810 1.09941 1.10456 1.11631 1.12274 1.13201 1.15019 1.15670 1.15902 1.16677 1.17749 1.18305 1.20500 1.21625 1.22391 1.24996 1.25328 1.27191 1.28342 1.31811 1.32330 1.33123 1.36595 1.38393 1.39455 1.43703 1.46266 1.49753 1.50537 1.54046 1.58512 22.29998 22.34290 22.42453 22.50567 22.52609 22.55592 22.55731 22.55855 22.56930 22.59404 22.60319 22.61255 22.63991 22.64389 22.66881 22.67184 22.67743 22.68476 22.68968 22.69889 22.71552 22.76307 22.78158 22.78213 22.79125 31.55057 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 N C C C 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 H -0.102133 -0.046790 -0.585839 -0.444669 -0.740035 0.504033 -0.647714 -0.379355 0.276101 -0.438538 -0.401061 0.288490 0.227559 -0.229396 -0.235324 -0.244328 -0.393260 -0.398213 -0.424132 -0.405885 -0.228890 -0.237436 -0.231903 -0.249005 -0.248414 -0.249654 0.232340 0.215496 0.231041 0.249898 0.193408 0.246760 0.223584 0.210161 0.220891 0.254447 0.187776 0.240582 0.232382 0.233167 0.223549 0.223031 0.227098 0.257439 0.255158 0.246036 0.304107 0.226042 0.225838 0.224338 0.225316 0.228445 0.227458 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 N C C C C C C C C C C C C C C C C C C C C C C C C C -0.102133 0.185550 -0.139302 -0.001363 -0.059529 0.504033 0.015401 -0.138773 0.276101 -0.206156 -0.167895 0.288490 0.227559 -0.005847 -0.012293 -0.017230 -0.135821 -0.143054 -0.178095 -0.101778 -0.002848 -0.011598 -0.007565 -0.023689 -0.019969 -0.022196 0.00000 -7.68157414e-02 -3.21309816e-01 -8.21596882e-02 3.86380891e+02 -1.52884012e+01 2.57953070e+02 -6.86516770e+00 1.71341580e+01 2.02079238e+02 -9.1367 -0.0004 0.0001 0.0007 1.7344 3.3802 16.4274 19.7091 26.1031 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 16.0995 19.6325 25.9819 44.7766 50.5720 59.7390 67.2493 70.1405 78.1015 96.9497 107.9809 144.9700 191.0970 212.3429 215.9402 221.9788 235.4541 257.9160 269.3351 288.7624 301.9497 344.2894 361.7105 373.6182 404.9225 407.4510 411.7349 430.6253 444.2952 451.1970 471.2471 522.8674 530.9313 570.9291 608.0192 615.2986 616.5990 618.5851 637.5791 650.6074 703.9533 705.2173 708.0043 711.2965 736.6025 762.4645 775.7847 782.2862 821.6088 840.6282 854.1557 854.7250 864.3649 873.9710 890.9440 894.3822 916.3503 925.8260 938.4229 942.2111 975.6334 978.7584 979.7612 985.3032 989.1836 990.0666 990.3302 992.8785 995.3440 1004.1338 1027.2110 1027.9704 1030.9771 1044.3192 1046.0254 1075.5901 1087.1330 1087.4413 1093.3899 1110.3181 1119.6226 1137.6994 1167.8644 1171.2400 1172.1092 1173.2359 1187.2502 1191.8932 1193.1957 1202.1468 1214.5249 1218.0879 1248.9616 1276.0645 1296.6826 1311.3652 1314.9139 1330.8553 1333.7096 1337.3931 1359.9353 1368.0271 1374.4630 1378.3094 1381.0009 1383.4431 1428.8014 1433.6325 1434.4396 1440.1522 1460.9546 1468.3480 1471.9101 1477.8240 1479.2906 1481.1378 1484.7402 1488.4029 1495.9708 1578.0742 1580.2167 1592.3014 1607.3890 1609.9411 1614.1026 1621.3340 2859.2380 2874.0219 2972.5476 2980.8574 2991.5530 3021.1276 3033.0311 3053.0070 3073.2154 3077.5575 3082.4059 3099.3354 3103.3126 3111.7424 3116.1298 3121.0319 3121.7013 3127.8106 3130.6061 3131.1192 3140.5236 3142.0840 3144.0457 3149.0906 3160.4403 3160.9787 3163.7477 3.7542 5.1502 5.0233 3.5446 3.3688 4.1542 4.0246 4.3645 4.1496 3.4196 4.1026 4.2250 2.8327 1.1983 2.9171 4.1311 2.8135 2.6898 1.5651 3.9551 2.9119 3.3391 2.1034 2.4316 2.8194 2.8728 2.9081 3.4455 3.5294 3.2936 3.5778 2.9499 3.4258 4.3136 4.8533 5.1074 6.1309 5.9780 4.0961 3.6294 2.0068 1.8466 3.0160 1.8112 2.0957 2.2182 2.1356 2.0728 3.2698 2.3770 1.2507 1.2495 1.2517 1.8734 1.7303 1.9217 1.4630 1.5177 1.5176 1.8571 1.3943 1.7397 1.7692 2.6112 4.5023 4.6969 2.0198 1.3156 1.3446 1.3722 2.1924 2.3568 2.1069 1.6314 2.1500 2.0490 1.6350 1.6601 1.7192 1.8659 2.2454 1.9117 2.2234 1.0536 1.0683 1.0974 1.1167 1.1953 1.8239 1.1549 1.6788 1.9647 1.5959 1.9099 1.4750 1.3464 1.3781 1.3521 1.2695 1.3432 1.5480 1.8793 5.0365 1.4245 2.9414 3.9225 1.1686 2.2673 2.2429 2.1388 1.0596 1.0862 1.1080 1.0960 1.9336 1.2706 1.7944 2.2641 1.0509 5.6504 5.8128 6.0085 6.0047 5.7719 6.1561 7.6042 1.0685 1.0562 1.0828 1.0359 1.0600 1.0737 1.0873 1.1020 1.0993 1.1004 1.0988 1.0923 1.0891 1.0870 1.0866 1.0845 1.0856 1.0874 1.0908 1.0906 1.0923 1.0958 1.0950 1.0961 1.1011 1.1015 1.1015 0.0006 0.0012 0.0020 0.0042 0.0051 0.0087 0.0107 0.0127 0.0149 0.0189 0.0282 0.0523 0.0609 0.0318 0.0801 0.1199 0.0919 0.1054 0.0669 0.1943 0.1564 0.2332 0.1621 0.2000 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0.0600 1.0696 0.6286 1.5029 1.4443 1.2587 0.5603 0.5394 1.0316 0.4655 5.1148 0.0053 0.1020 0.3219 0.7283 4.1160 4.8941 2.1182 7.5192 4.2288 2.9522 10.4429 10.7895 3.1536 4.1628 21.2033 3.8700 26.6230 65.4404 25.8902 44.1721 5.9496 64.2611 17.2479 46.1320 2.3497 0.6096 0.0155 0.4779 3.4770 9.4230 0.3924 19.3822 1.6726 3.5913 11.9102 11.3168 0.0391 0.8735 0.1176 2.8688 0.1593 0.1215 0.6393 0.2447 0.3505 4.5196 9.0644 3.3347 13.0020 4.1960 39.9860 10.2927 5.1958 1.1287 12.6106 12.5229 24.4113 50.0113 2.9107 0.1591 0.0800 0.1292 0.0083 3.5330 16.6995 2.0191 10.9024 10.1566 9.2729 12.6875 4.3107 2.2302 1.2209 1.6563 2.0593 4.0806 4.9546 5.3227 2.3970 36.3128 13.8186 6.5912 7.1366 10.1945 8.7856 6.9116 8.3261 0.5748 13.1667 5.3299 3.7067 38.7458 6.4127 15.3166 4.1078 0.7747 1.5153 1.5412 7.3660 0.9876 13.9653 1.7044 48.2041 144.4489 11.3973 24.5696 35.8063 34.9454 13.2731 15.1784 26.0212 60.9458 33.4636 16.5647 27.7665 10.6184 6.8940 3.1029 1.4571 0.8223 12.4231 5.8661 21.2111 43.6078 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