Gaussian 09 GINC-KIMIK2026 CBGUSER 000298726 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 368.37379999999973 0 1 AuxInfo=1/0/N:15,29,24,25,26,27,28,16,19,17,20,18,21,22,23,8,11,9,12,10,13,3,14,4,5,6,7,2,1/E:(3,4,5)(6,7)(8,9,10,11,12,13)(14,15)(16,17,18,19,20,21)(24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:53SiOC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s4;s5;s6;s4;s5;s6;s7;s3;s8;s9;s10;s11;s12;s13;s14;s14;s16s19;s17s20;s18s21;s22;s23;s27s28;s7;s8;s9;s10;s11;s12;s13;s15;s15;s16;s17;s18;s19;s20;s21;s2;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27526.inp" -scrdir="/scratch/" chk=000298726.chk nprocshared=4 mem=7GB #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 000298726 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 28 16 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 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 27.9769284 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 27 28 28 29 3 4 5 6 7 45 7 15 8 11 9 12 10 13 14 30 16 31 17 32 18 33 19 34 20 35 21 36 22 23 37 38 24 39 25 40 26 41 24 42 25 43 26 44 27 46 28 47 48 49 50 29 51 29 52 53 1.8784 1.8729 1.8759 1.8749 1.4518 0.9761 1.5142 1.3363 1.407 1.403 1.4044 1.4055 1.4032 1.4071 1.5178 1.1189 1.3978 1.0935 1.3997 1.0938 1.4006 1.0926 1.401 1.0943 1.3991 1.093 1.3982 1.0936 1.4005 1.4024 1.0884 1.0841 1.3994 1.0877 1.3976 1.0879 1.3969 1.0879 1.3966 1.088 1.3982 1.0881 1.3988 1.0879 1.3985 1.0905 1.3965 1.091 1.0883 1.0883 1.0882 1.3982 1.0885 1.3994 1.0884 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 7 1 1 7 1 1 8 1 1 9 1 1 10 2 2 2 3 3 14 4 4 16 5 5 17 6 6 18 4 4 19 5 5 20 6 6 21 7 7 22 3 3 37 8 8 24 9 9 25 10 10 26 11 11 24 12 12 25 13 13 26 14 14 27 14 14 28 16 16 19 17 17 20 18 18 21 22 22 29 23 23 29 27 27 28 1 1 1 1 1 1 2 3 3 3 4 4 4 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 27 27 27 28 28 28 29 29 29 4 5 6 5 6 6 45 7 15 15 8 11 11 9 12 12 10 13 13 3 14 30 14 30 30 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 22 23 23 37 38 38 24 39 39 25 40 40 26 41 41 24 42 42 25 43 43 26 44 44 27 46 46 28 47 47 19 48 48 20 49 49 21 50 50 29 51 51 29 52 52 28 53 53 110.0376 108.8883 108.3812 109.4906 110.443 109.5716 110.1228 118.5449 120.5448 120.9075 119.8055 121.3658 118.8287 121.3645 119.9361 118.6895 122.1577 119.1819 118.6592 106.2772 109.6505 105.7854 111.594 111.5815 111.6309 120.6286 120.554 118.8169 120.6851 120.6418 118.673 120.6739 120.8006 118.5243 120.5557 120.7071 118.7352 120.6798 120.6867 118.633 120.7139 120.6209 118.6627 120.2566 119.8648 119.8785 122.2564 124.6201 113.1151 120.033 120.0347 119.9323 120.0892 119.9291 119.9813 120.1243 119.8603 120.0154 120.1206 119.8092 120.07 120.0811 119.9443 119.9743 120.0587 119.9907 119.9505 119.8859 120.2626 119.8508 120.0728 119.2565 120.6707 119.8321 120.0202 120.1477 119.7751 120.1353 120.0895 119.7673 120.1603 120.0722 120.1966 119.815 119.9884 120.0332 119.9606 120.0061 119.9325 120.0453 120.0222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 4 4 5 5 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 45 45 45 1 1 1 15 15 15 1 1 7 7 1 1 11 11 1 1 8 8 1 1 12 12 1 1 9 9 1 1 13 13 1 1 10 10 2 2 3 3 30 30 4 4 31 31 5 5 32 32 6 6 33 33 4 4 34 34 5 5 35 35 6 6 36 36 7 7 23 23 7 7 22 22 8 8 39 39 9 9 40 40 10 10 41 41 11 11 42 42 12 12 43 43 13 13 44 44 14 14 46 46 14 14 47 47 22 22 51 51 23 23 52 52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 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 27 27 27 27 28 28 28 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 15 15 15 15 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 16 16 16 16 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 25 25 25 25 26 26 26 26 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 7 15 7 15 7 15 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 3 14 30 2 14 30 2 14 30 37 38 37 38 16 31 16 31 19 34 19 34 17 32 17 32 20 35 20 35 18 33 18 33 21 36 21 36 22 23 22 23 22 23 24 39 24 39 25 40 25 40 26 41 26 41 24 42 24 42 25 43 25 43 26 44 26 44 27 46 27 46 28 47 28 47 19 48 19 48 20 49 20 49 21 50 21 50 16 48 16 48 17 49 17 49 18 50 18 50 29 51 29 51 29 52 29 52 28 53 28 53 27 53 27 53 -92.199 87.1986 27.8109 -152.7915 146.9399 -33.6626 174.2338 -5.8016 54.5895 -125.4458 -66.1516 113.813 -107.1621 71.6785 13.1858 -167.9737 134.4549 -46.7045 135.9158 -44.4923 15.3061 -165.102 -105.3868 74.2052 -169.6184 -48.8636 71.6476 -160.3021 80.2036 -45.4513 20.3026 -99.1917 135.1534 179.9116 1.0384 -0.7052 -179.5784 179.5553 -0.701 -0.4102 179.3334 -179.6014 0.9187 0.3636 -179.1164 178.7436 -1.3514 -0.111 179.794 -178.7544 1.4904 0.117 -179.6381 179.0453 -1.376 -0.5487 179.03 -179.0316 1.5489 0.5747 -178.8448 137.1666 -42.748 -105.3549 74.7305 20.2727 -159.6419 0.1623 -179.8956 -179.5857 0.3564 0.0438 179.8282 -179.8631 -0.0787 0.1448 -179.9361 -179.4432 0.4759 -0.0698 -179.9086 179.4203 -0.4185 -0.0557 -179.8894 179.7044 -0.1293 -0.196 179.9249 179.2346 -0.6445 179.9943 0.2947 -0.0912 -179.7907 179.7804 -0.1521 -0.1345 179.9329 0.1381 -179.9637 -179.804 0.0941 0.0197 179.9017 -179.7646 0.1174 0.2442 -179.9006 -179.6747 0.1804 -0.1843 179.9177 179.6541 -0.2439 -0.0138 -179.8958 179.8199 -0.0621 -0.2185 179.9262 179.6607 -0.1946 0.221 -179.7109 179.9218 -0.0101 0.2308 -179.8687 -179.8376 0.0629 -0.1251 179.9433 179.8067 -0.1249 -0.1012 179.8304 179.9983 -0.0701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 318 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= 25651 NPrTT= 129966 LenC2= 22529 LenP2D= 68856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 7.47D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00361 0.00635 0.00854 0.01008 0.01066 0.01285 0.01439 0.01644 0.01651 0.01738 0.01909 0.01953 0.02031 0.02034 0.02058 0.02060 0.02063 0.02071 0.02075 0.02083 0.02086 0.02091 0.02099 0.02103 0.02104 0.02105 0.02106 0.02106 0.02108 0.02109 0.02109 0.02111 0.02112 0.02113 0.02113 0.02116 0.02118 0.02119 0.02124 0.02144 0.02195 0.02247 0.02467 0.02986 0.03064 0.06297 0.06579 0.06921 0.07432 0.07971 0.08604 0.13215 0.15720 0.15983 0.15991 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16004 0.16014 0.16021 0.16046 0.16297 0.17084 0.17618 0.20201 0.20904 0.21029 0.21204 0.21237 0.21597 0.21998 0.21999 0.22001 0.22002 0.22005 0.22019 0.22022 0.22057 0.23411 0.23481 0.23515 0.23616 0.23810 0.24111 0.25024 0.25540 0.26038 0.30647 0.31729 0.32464 0.34064 0.34405 0.34415 0.34439 0.34495 0.34533 0.34590 0.34759 0.34986 0.35004 0.35009 0.35015 0.35023 0.35031 0.35041 0.35044 0.35049 0.35053 0.35056 0.35075 0.35168 0.35502 0.36530 0.38787 0.41359 0.41397 0.41413 0.41573 0.41602 0.41689 0.41722 0.41753 0.44911 0.44982 0.45034 0.45370 0.45467 0.45481 0.45579 0.45705 0.45708 0.45727 0.45913 0.45943 0.45999 0.46029 0.46137 0.48065 0.52512 0.57545 RFO step: Lambda=-5.65823853D-09. 1 2 0.00054947 0.00000009 0.00000004 0.00000001 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 3.63565 3.61624 3.63043 3.62580 2.80411 1.87229 2.88847 2.57361 2.69020 2.68465 2.68935 2.68844 2.68691 2.69033 2.89880 2.10104 2.67127 2.07415 2.67176 2.07259 2.67225 2.07248 2.67113 2.07239 2.67205 2.07255 2.67113 2.07355 2.67595 2.68108 2.07205 2.07275 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2.31038 3.10192 -0.00144 -0.01591 -3.11927 3.07998 -0.06996 -0.00187 3.13137 -3.07957 0.06769 0.00188 -3.13405 3.12219 -0.02491 -0.00402 3.13207 -3.11782 0.04382 0.00850 -3.11305 3.09036 -0.06467 -0.00297 3.12519 -3.08925 0.07524 0.00397 -3.11472 1.99727 -1.08423 -2.17475 1.02693 -0.07064 3.13105 -0.00021 3.14043 -3.13352 0.00712 -0.00303 3.13422 -3.13916 -0.00190 -0.00148 3.13636 -3.12972 0.00812 0.00020 -3.13824 3.13613 -0.00231 -0.00593 -3.13964 3.11577 -0.01795 -0.00052 -3.13787 3.11831 -0.01905 -3.08769 0.05416 -0.00549 3.13635 3.08481 -0.05252 0.00255 -3.13478 0.00233 3.14091 -3.13831 0.00027 0.00575 3.14026 -3.13150 0.00302 0.00499 3.14022 -3.13283 0.00240 -0.00232 -3.14090 3.13611 -0.00247 -0.00133 -3.13585 3.13237 -0.00215 -0.00401 -3.13924 3.13333 -0.00189 0.00350 -3.14083 -3.13834 0.00051 0.00238 3.14068 3.13965 -0.00524 0.00147 -3.14051 -3.13737 0.00383 -0.00440 3.13758 3.14049 -0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.002622 0.000549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.376611e-08 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 27 28 28 29 3 4 5 6 7 45 7 15 8 11 9 12 10 13 14 30 16 31 17 32 18 33 19 34 20 35 21 36 22 23 37 38 24 39 25 40 26 41 24 42 25 43 26 44 27 46 28 47 48 49 50 29 51 29 52 53 1.9239 1.9136 1.9211 1.9187 1.4839 0.9908 1.5285 1.3619 1.4236 1.4207 1.4231 1.4227 1.4219 1.4237 1.534 1.1118 1.4136 1.0976 1.4138 1.0968 1.4141 1.0967 1.4135 1.0967 1.414 1.0967 1.4135 1.0973 1.4161 1.4188 1.0965 1.0969 1.4143 1.0962 1.4143 1.0964 1.4139 1.0962 1.414 1.0962 1.4141 1.0961 1.4143 1.0962 1.4143 1.097 1.4106 1.0959 1.0962 1.0962 1.0962 1.4131 1.0959 1.4162 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 7 1 1 7 1 1 8 1 1 9 1 1 10 2 2 2 3 3 14 4 4 16 5 5 17 6 6 18 4 4 19 5 5 20 6 6 21 7 7 22 3 3 37 8 8 24 9 9 25 10 10 26 11 11 24 12 12 25 13 13 26 14 14 27 14 14 28 16 16 19 17 17 20 18 18 21 22 22 29 23 23 29 27 27 28 1 1 1 1 1 1 2 3 3 3 4 4 4 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 27 27 27 28 28 28 29 29 29 4 5 6 5 6 6 45 7 15 15 8 11 11 9 12 12 10 13 13 3 14 30 14 30 30 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 22 23 23 37 38 38 24 39 39 25 40 40 26 41 41 24 42 42 25 43 43 26 44 44 27 46 46 28 47 47 19 48 48 20 49 49 21 50 50 29 51 51 29 52 52 28 53 53 111.5366 110.4414 108.0375 108.9366 109.2413 108.5916 107.9704 119.4152 120.04 120.5309 120.6008 121.2514 118.0572 121.351 120.7141 117.9291 120.8779 121.093 117.9698 107.9393 109.6554 108.8314 113.7481 108.5245 108.046 121.0961 119.8041 119.098 121.1076 119.75 119.1417 121.1072 119.7546 119.1338 121.0815 119.5346 119.3831 121.1809 119.7904 119.019 121.1354 119.7303 119.1216 120.4369 120.3164 119.1584 120.6495 121.6049 117.7112 120.0289 119.8436 120.1275 120.1517 119.7714 120.0764 120.1342 119.7981 120.0674 120.1255 119.8322 120.042 120.0861 119.8303 120.082 120.0804 119.812 120.1072 120.5162 119.5116 119.9722 120.4066 119.0315 120.5615 119.6106 120.1805 120.2086 119.5425 120.2475 120.2087 119.5722 120.2215 120.2053 120.0375 119.8909 120.0714 120.1776 119.9274 119.8947 119.7027 120.1612 120.1361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 4 4 5 5 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 45 45 45 1 1 1 15 15 15 1 1 7 7 1 1 11 11 1 1 8 8 1 1 12 12 1 1 9 9 1 1 13 13 1 1 10 10 2 2 3 3 30 30 4 4 31 31 5 5 32 32 6 6 33 33 4 4 34 34 5 5 35 35 6 6 36 36 7 7 23 23 7 7 22 22 8 8 39 39 9 9 40 40 10 10 41 41 11 11 42 42 12 12 43 43 13 13 44 44 14 14 46 46 14 14 47 47 22 22 51 51 23 23 52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 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 27 27 27 27 28 28 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 15 15 15 15 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 16 16 16 16 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 25 25 25 25 26 26 26 26 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 7 15 7 15 7 15 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 3 14 30 2 14 30 2 14 30 37 38 37 38 16 31 16 31 19 34 19 34 17 32 17 32 20 35 20 35 18 33 18 33 21 36 21 36 22 23 22 23 22 23 24 39 24 39 25 40 25 40 26 41 26 41 24 42 24 42 25 43 25 43 26 44 26 44 27 46 27 46 28 47 28 47 19 48 19 48 20 49 20 49 21 50 21 50 16 48 16 48 17 49 17 49 18 50 18 50 29 51 29 51 29 52 29 52 28 53 28 53 27 53 27 -93.8647 87.4822 27.4284 -151.2246 146.062 -32.5911 161.737 -21.7931 39.573 -143.9571 -78.9011 97.5689 -90.9274 88.1754 31.8963 -149.0009 150.7774 -30.1198 142.6277 -40.2273 21.1226 -161.7324 -97.5665 79.5785 -166.9671 -42.5564 75.4363 -164.0706 74.0119 -46.2764 14.5757 -107.3418 132.3699 177.7299 -0.0905 -0.9079 -178.7283 176.4727 -4.0071 -0.1077 179.4125 -176.4476 3.8749 0.1094 -179.5681 178.8965 -1.423 -0.2305 179.45 -178.6467 2.4981 0.4861 -178.3691 177.062 -3.7089 -0.1699 179.0591 -176.9985 4.3124 0.2272 -178.4619 114.4339 -62.1197 -124.604 58.8424 -4.0465 179.3999 -0.0129 179.9333 -179.5365 0.4097 -0.1728 179.5777 -179.8552 -0.1047 -0.0849 179.6992 -179.3186 0.4654 0.0094 -179.8087 179.6875 -0.1307 -0.339 -179.8882 178.5249 -1.0243 -0.0296 -179.7869 178.6673 -1.09 -176.9091 3.1041 -0.3159 179.6973 176.745 -3.012 0.1476 -179.6094 0.1341 179.9599 -179.812 0.0139 0.328 179.9219 -179.4217 0.1722 0.2865 179.9224 -179.497 0.139 -0.1325 -179.9583 179.6852 -0.1406 -0.0758 -179.6698 179.4723 -0.1217 -0.2299 -179.8659 179.5266 -0.1094 0.2015 -179.9562 -179.8119 0.0305 0.1353 179.9468 179.8885 -0.3 0.0839 -179.9385 -179.7582 0.2194 -0.2515 179.7709 179.9369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.37379999999973 AuxInfo=1/0/N:15,29,24,25,26,27,28,16,19,17,20,18,21,22,23,8,11,9,12,10,13,3,14,4,5,6,7,2,1/E:(3,4,5)(6,7)(8,9,10,11,12,13)(14,15)(16,17,18,19,20,21)(24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:53SiOC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s4;s5;s6;s4;s5;s6;s7;s3;s8;s9;s10;s11;s12;s13;s14;s14;s16s19;s17s20;s18s21;s22;s23;s27s28;s7;s8;s9;s10;s11;s12;s13;s15;s15;s16;s17;s18;s19;s20;s21;s2;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2005798 0.1344233 0.1242467 -9.90376 -9.90281 -9.90256 -9.90241 -9.90222 -9.90199 -9.90062 -9.90053 -9.90050 -9.89987 -9.89978 -9.89955 -9.89926 -9.89841 -9.89800 -9.89780 -9.89725 -9.89697 -9.89561 -9.89079 -9.88806 -9.88763 -9.88738 -9.88239 -5.05566 -3.46590 -3.46576 -3.46560 -0.93479 -0.78494 -0.78013 -0.77578 -0.77410 -0.71876 -0.68574 -0.68016 -0.67766 -0.67650 -0.67326 -0.67235 -0.66982 -0.66774 -0.60971 -0.55755 -0.54924 -0.54736 -0.54080 -0.53886 -0.53617 -0.53429 -0.53176 -0.50013 -0.47795 -0.47053 -0.46280 -0.46031 -0.44788 -0.42374 -0.41619 -0.40477 -0.40113 -0.39764 -0.39658 -0.39610 -0.39502 -0.39434 -0.38778 -0.37919 -0.37572 -0.37273 -0.37128 -0.36906 -0.35365 -0.34959 -0.34582 -0.33232 -0.32843 -0.32308 -0.32229 -0.31709 -0.31074 -0.30203 -0.30027 -0.29624 -0.29451 -0.27352 -0.26571 -0.26302 -0.25955 -0.24155 -0.23122 -0.22891 -0.22765 -0.22525 -0.22343 -0.22230 -0.22038 -0.21493 -0.20883 -0.04928 -0.04792 -0.04381 -0.03718 -0.03426 -0.03346 -0.03036 -0.02790 -0.01792 0.05247 0.07012 0.07974 0.08241 0.08758 0.09605 0.09858 0.10319 0.10823 0.11619 0.12051 0.12558 0.12788 0.13050 0.13209 0.13330 0.13652 0.13904 0.14351 0.14417 0.14453 0.15063 0.15410 0.15828 0.16179 0.16607 0.16774 0.17216 0.17338 0.17916 0.18384 0.18838 0.20135 0.20757 0.20928 0.22030 0.22459 0.22967 0.23395 0.23740 0.24045 0.24328 0.24637 0.24825 0.26087 0.26450 0.26629 0.27107 0.27251 0.27390 0.27786 0.27898 0.28920 0.29113 0.29839 0.30827 0.31334 0.32043 0.32221 0.32287 0.33419 0.33640 0.34009 0.34376 0.34840 0.35486 0.35748 0.36460 0.36665 0.37069 0.37573 0.37678 0.37880 0.37947 0.38267 0.38490 0.38685 0.39105 0.39697 0.39878 0.40110 0.40274 0.40846 0.41163 0.41350 0.41707 0.42042 0.42675 0.43135 0.43379 0.43774 0.44736 0.45065 0.45606 0.46123 0.46303 0.46484 0.47498 0.47706 0.48157 0.48207 0.49154 0.49601 0.49929 0.51007 0.51640 0.51905 0.53368 0.53647 0.54565 0.55795 0.56368 0.56934 0.58133 0.58969 0.59105 0.60143 0.60758 0.61626 0.62262 0.63026 0.63607 0.64237 0.64390 0.64880 0.65385 0.65448 0.66184 0.66823 0.67681 0.68083 0.68815 0.69264 0.70931 0.71495 0.72456 0.72650 0.74413 0.75115 0.75478 0.75637 0.77642 0.79154 0.80302 0.81504 0.83093 0.84588 0.86528 0.86903 0.90294 0.91124 0.91515 0.91939 0.92328 0.93060 0.93705 0.94967 0.95279 0.96045 0.96257 0.97145 0.98300 0.99633 1.00407 1.00854 1.02050 1.04490 1.04710 1.05606 1.06824 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 0.5496 1.4829 -0.8333 1.7876 -166.6945 -163.4170 -166.6885 4.5937 -0.2457 3.0079 -1.0945 2.1830 -1.0885 4.5937 -0.2457 3.0079 -0.9566 31.9515 -57.7057 -22.9322 8.7283 39.9935 20.3943 14.8555 -2.8353 14.1603 -5808.9316 -4318.0353 -3502.6063 -883.7774 13.8603 -748.7488 -97.3711 182.7460 -134.2341 -1606.9837 -1629.7133 -1308.6779 -61.8364 -2.5863 -279.2094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.37379999999973 AuxInfo=1/0/N:15,29,24,25,26,27,28,16,19,17,20,18,21,22,23,8,11,9,12,10,13,3,14,4,5,6,7,2,1/E:(3,4,5)(6,7)(8,9,10,11,12,13)(14,15)(16,17,18,19,20,21)(24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:53SiOC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s4;s5;s6;s4;s5;s6;s7;s3;s8;s9;s10;s11;s12;s13;s14;s14;s16s19;s17s20;s18s21;s22;s23;s27s28;s7;s8;s9;s10;s11;s12;s13;s15;s15;s16;s17;s18;s19;s20;s21;s2;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1930341 0.1297523 0.1187346 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= 326 326 327 327 329 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 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= 25651 NPrTT= 129966 LenC2= 22379 LenP2D= 67977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 8.57D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 327 327 328 329 329 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1405.78381161421 -1405.95218968929 -0.168378075077 -1406.22467985659 -0.272490167305 -1406.23854921181 -0.013869355216 -1406.26631113781 -0.027761926000 -1406.26906943868 -0.002758300870 -1406.26910233860 -0.000032899921 -1406.26911910102 -0.000016762421 -1406.26901667924 0.000102421783 -1406.26903863385 -0.000021954608 -1406.26903769389 0.000000939962 -1406.26903882729 -0.000001133407 -1406.26903884717 -0.000000019872 -1406.26903884809 -0.000000000923 -1406.26903884840 -0.000000000307 -1406.26903884841 -0.000000000015 -1406.26903885 16 1.400819575759e+03 -8.915722708637e+03 3.293701752131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381956 IEndB= 381956 NGot= 939524096 MDV= 939278843 LenX= 939278843 LenY= 939158686 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. 2.16217690e-01 5.83416939e-01 -3.27834555e-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 14 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000940578 0.002423032 0.003585205 0.004363322 -0.017855727 0.010498994 -0.003605661 0.006952220 -0.016264730 0.000623008 -0.005723736 -0.004135115 -0.001369094 0.000515995 0.004866077 0.005259467 0.002146857 -0.000339184 0.003855438 -0.008606090 -0.006287259 -0.007016543 0.000498087 -0.004545157 0.000721746 0.009818007 0.001174095 -0.005071053 0.008121988 0.002709977 0.008473167 -0.001676404 0.006128388 -0.000840140 -0.008490056 -0.000456149 0.004040128 -0.006751154 -0.004032085 -0.006296285 -0.003966935 -0.008295364 0.007098897 -0.014251769 0.021457539 -0.007569573 0.005481055 -0.002525993 0.000793406 0.008462008 -0.003181529 -0.006941244 0.004808774 0.003567664 0.006794794 0.000869214 0.006083825 -0.000798789 -0.008890606 -0.004261452 0.001370454 -0.008907921 -0.001989922 -0.002751520 0.000520379 -0.006304405 0.001917166 -0.006924067 0.006778515 -0.002035344 0.009416289 0.003837751 0.000195735 0.001024991 -0.010677759 -0.007503251 -0.006804552 0.002378755 -0.001017047 0.007194529 -0.006476625 0.004498814 0.000181847 0.007846592 0.003983237 0.010062880 0.001041376 -0.005251537 0.009258501 0.004954388 -0.001295408 -0.001329172 -0.002444617 -0.000127220 0.000489839 0.002113259 0.001299238 0.002173990 0.000394176 -0.000411186 -0.001456620 -0.000428164 -0.000681471 -0.001654866 0.001433907 0.002789234 -0.000289038 0.000463581 0.007207123 -0.002167857 -0.002068748 -0.011132968 0.002191527 0.001717203 -0.004594703 0.003252291 -0.001592000 0.000594736 0.005199092 -0.002425657 -0.004591330 0.002097052 0.002505631 0.003854649 0.001764299 0.003545448 -0.000527598 -0.004542048 -0.003119990 0.000652783 -0.005541208 -0.000925701 0.010694710 0.003183978 -0.005695241 -0.001028643 -0.001577028 -0.002823298 0.000065481 -0.002188053 0.001899365 -0.000574188 0.005018091 0.002254510 0.000026234 0.000402716 -0.005381955 -0.004020838 -0.003360948 0.001580941 -0.000288912 0.003832655 -0.003308992 0.002910501 0.000785943 0.004356797 0.002317503 0.004807731 0.000813128 0.021457539 0.005382369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1406.28388088692 -1406.28389289317 -0.000012006250 -1406.28389279750 0.000000095671 -1406.28389294911 -0.000000151613 -1406.28389295560 -0.000000006484 -1406.28389295708 -0.000000001482 -1406.28389295724 -0.000000000163 -1406.28389295723 0.000000000012 -1406.28389296 8 1.399319934030e+03 -8.809251241274e+03 3.241285363363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381956 IEndB= 381956 NGot= 939524096 MDV= 939278843 LenX= 939278843 LenY= 939158686 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V -65.445286 -18.756864 -9.956630 -9.916040 -9.909518 -9.909085 -9.908653 -9.908104 -9.907807 -9.906259 -9.906085 -9.905987 -9.905689 -9.905011 -9.904414 -9.904266 -9.904037 -9.903712 -9.903631 -9.903289 -9.902818 -9.902293 -9.901978 -9.901324 -9.897979 -9.897243 -9.896337 -9.895813 -9.888315 -5.066356 -3.476761 -3.476711 -3.476579 -0.924106 -0.779258 -0.771734 -0.768722 -0.767283 -0.713830 -0.681674 -0.677182 -0.673636 -0.672032 -0.669809 -0.669109 -0.665791 -0.664457 -0.607882 -0.552953 -0.548786 -0.543054 -0.538550 -0.537417 -0.534726 -0.531534 -0.529966 -0.494937 -0.474448 -0.464655 -0.458050 -0.457175 -0.444201 -0.422448 -0.416962 -0.401641 -0.399327 -0.396626 -0.395763 -0.395084 -0.393509 -0.391275 -0.384372 -0.378214 -0.373334 -0.370533 -0.368974 -0.367724 -0.349837 -0.348341 -0.346204 -0.328148 -0.326100 -0.320385 -0.319104 -0.318541 -0.312382 -0.302138 -0.297824 -0.296276 -0.294812 -0.278427 -0.266270 -0.265321 -0.261419 -0.240580 -0.231239 -0.227444 -0.225959 -0.224340 -0.221856 -0.220805 -0.220098 -0.216588 -0.211030 -0.054182 -0.050492 -0.044562 -0.042720 -0.040027 -0.039312 -0.032869 -0.031478 -0.023257 0.048216 0.067865 0.070468 0.075051 0.079677 0.088418 0.091510 0.097013 0.099937 0.112155 0.115026 0.120349 0.122668 0.125099 0.126531 0.130217 0.132748 0.134521 0.138781 0.139962 0.142751 0.144065 0.146938 0.149768 0.153208 0.160301 0.163740 0.165937 0.167828 0.169151 0.173758 0.186043 0.193442 0.199542 0.205554 0.211511 0.220417 0.222216 0.229171 0.235502 0.236630 0.237868 0.242220 0.250392 0.253523 0.257067 0.262878 0.264250 0.268484 0.269730 0.273608 0.276962 0.285913 0.288078 0.292344 0.300004 0.305830 0.313100 0.315940 0.322221 0.325099 0.332007 0.336626 0.339990 0.345041 0.348829 0.351398 0.356137 0.357394 0.362701 0.364621 0.366555 0.373232 0.374880 0.376799 0.379604 0.382168 0.385187 0.387852 0.392868 0.395877 0.399865 0.402776 0.405900 0.408014 0.411250 0.415204 0.418578 0.427091 0.428358 0.429822 0.434412 0.443286 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22.318441 22.345331 22.361126 22.378147 22.501128 22.547375 22.547761 22.556865 22.557819 22.563355 22.571777 22.574861 22.583132 22.644848 22.662141 22.663089 22.665726 22.671383 22.684228 22.689518 22.692557 22.696451 22.716201 22.781125 22.787786 22.790248 22.791087 41.531474 143.129036 92.155053 29.118132 15.958495 15.954717 15.955978 15.955739 15.955883 15.956004 15.954428 15.954437 15.955980 15.955590 15.955732 15.956002 15.955534 15.954816 15.954493 15.954685 15.955826 15.955597 15.955759 15.954851 15.954784 15.954915 15.955011 15.955094 15.954817 15.955124 15.955276 13.056082 12.090780 12.090676 12.090227 2.505758 1.511537 1.473692 1.485574 1.486531 1.610694 1.578794 1.592026 1.600058 1.605644 1.609988 1.611114 1.635329 1.636090 1.601506 1.493869 1.436260 1.431806 1.462414 1.464580 1.494894 1.497940 1.498751 1.386100 1.092525 1.277789 0.979549 0.978941 1.240676 1.504585 1.332598 1.331773 1.341765 1.344511 1.344330 1.348709 1.355071 1.335103 1.292777 1.248887 1.224803 1.186149 1.195088 1.188787 1.297413 1.264070 1.304138 1.106788 1.073212 1.032788 0.986455 1.323010 1.362925 1.382877 1.351719 1.354230 1.353971 1.930946 1.436954 1.520213 1.520487 1.423824 1.137063 1.155546 1.146012 1.181885 1.212293 1.170062 1.313436 1.259985 1.805781 1.337691 1.357410 1.385609 1.378056 1.384235 1.377612 1.401578 1.407169 1.431221 1.571821 1.354901 1.398080 1.363292 1.511347 1.568397 1.408611 1.405674 1.396949 1.260166 1.416147 1.454016 1.418193 1.201298 1.249270 1.188346 1.240493 1.142019 1.202982 1.541880 1.323419 1.249609 1.263373 1.392243 1.404710 1.474548 1.358353 1.363197 1.293214 1.414053 1.643229 1.470897 1.329781 1.161049 1.228736 1.358167 0.942248 0.975025 1.015797 1.063850 1.032960 1.079892 1.058151 1.196907 1.275672 1.268268 1.281579 1.294358 1.317558 1.341593 1.330295 1.417137 1.303399 1.504509 1.358105 1.360615 1.386467 1.496212 1.410046 1.651170 1.757708 1.723146 1.467399 1.537237 1.698649 1.691024 1.577093 1.744076 1.645834 1.754338 1.566164 1.731499 1.581160 1.660646 1.768137 1.566869 1.566099 1.772246 1.655373 1.788326 1.751604 1.637609 1.622637 1.860709 1.761487 1.753593 1.916472 1.860484 2.133086 1.867401 1.970604 2.108950 2.167375 2.211037 2.324279 2.087952 2.170779 2.096162 1.718271 2.032266 2.060771 2.048910 2.162108 2.029229 1.951838 2.088080 2.062312 1.939852 1.946284 1.921747 1.830804 2.218690 2.175347 1.919460 2.121955 2.276581 2.099075 2.083639 2.207993 2.531460 2.542700 2.901782 3.119061 2.192500 2.536391 2.280378 2.420842 2.180855 2.114550 2.112080 2.023451 1.969751 2.175735 2.337801 2.229539 2.218954 2.363027 2.339174 2.563788 2.734080 2.783656 2.356010 2.423193 2.503555 2.482405 2.417658 2.509238 2.594790 2.788829 2.772906 2.840147 2.858950 2.906012 2.892407 2.898415 2.965065 2.979004 2.865055 2.911054 2.963090 2.937972 2.885330 2.980756 2.958172 2.962347 2.925936 3.015639 2.988762 2.995024 3.019656 3.023693 2.890218 3.031265 2.695695 2.814438 2.667087 2.744409 2.684334 2.711265 2.646616 2.663919 2.591304 2.609966 2.636218 2.728681 2.729218 2.781943 2.754043 2.656955 2.798886 2.808631 2.810245 2.827275 2.890457 2.803090 2.914496 2.951245 2.982536 2.940560 4.864214 9.743999 9.745921 9.770617 22.303344 57.407904 57.406023 57.405600 57.406478 57.400653 57.407281 57.405985 57.406330 57.406255 57.406250 57.406169 57.405906 57.405205 57.401773 57.390127 57.392750 57.392791 57.394545 57.396509 57.397097 57.397867 57.400071 57.394699 57.382699 57.381492 57.382225 57.382529 105.847582 370.037620 1.399319934030D+03 PT18292.300S 2018-04-18T21:43:26.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74953 1.22055 0.89669 1.08228 0.82474 0.18680 1.97523 1.97533 1.97530 0.00931 0.00890 0.00927 0.46295 0.47270 0.46445 0.08165 0.06636 0.07804 1.13230 0.85948 0.94065 0.91658 1.00997 1.16823 1.27968 0.22848 0.43054 0.49336 1.17438 0.81386 0.73289 0.55890 0.90715 0.82345 0.87831 0.00990 0.14429 -0.02436 1.17432 0.81387 0.72677 0.64076 0.86378 0.92909 0.83757 -0.00008 0.09413 0.12966 1.17433 0.81387 0.72652 0.64130 0.75222 0.90911 0.96648 0.23636 -0.13751 0.08244 1.17433 0.81392 0.72921 0.62403 0.91529 0.92611 0.78594 0.05762 -0.04589 0.17268 1.17439 0.81385 0.73434 0.72217 0.82582 0.80427 0.94290 0.01782 0.06930 0.28537 1.17437 0.81393 0.75190 0.54837 0.88154 0.89733 0.84507 0.22256 -0.00337 0.22404 1.17438 0.81394 0.75384 0.55272 0.75026 0.94084 0.93031 0.23912 0.19667 0.00132 1.17438 0.81397 0.75441 0.55027 0.89019 0.94927 0.77996 0.01550 0.20943 0.18839 1.17439 0.81392 0.75701 0.54416 0.89029 0.90026 0.82379 0.20122 0.06036 0.12926 1.17437 0.81395 0.75319 0.54797 0.75319 0.94257 0.92521 0.22869 0.19452 -0.03541 1.17438 0.81395 0.75403 0.54347 0.91315 0.92282 0.78473 0.13287 0.02274 0.24831 1.17437 0.81388 0.75586 0.38416 0.81022 0.89894 0.89432 0.13247 -0.11070 -0.19019 1.17440 0.81405 0.75053 0.68199 0.95005 0.79576 0.88235 0.24821 0.20843 0.18066 1.17438 0.81408 0.75308 0.52405 0.88452 0.90401 0.83518 0.15587 0.11020 0.11413 1.17438 0.81408 0.75389 0.51782 0.75768 0.93615 0.92961 0.24932 0.11284 0.01506 1.17438 0.81408 0.75467 0.51582 0.90909 0.92224 0.79009 0.16554 -0.02524 0.23046 1.17439 0.81407 0.75476 0.51847 0.88103 0.89834 0.84166 0.11899 0.04016 0.20964 1.17438 0.81407 0.75440 0.52113 0.75656 0.93376 0.93115 0.24287 0.07647 0.05460 1.17438 0.81407 0.75381 0.52245 0.89497 0.94211 0.78616 0.00721 0.17773 0.19446 1.17434 0.81396 0.75240 0.55171 0.81965 0.90920 0.90557 0.19434 0.07685 0.22365 1.17434 0.81398 0.74996 0.54222 0.81419 0.92496 0.89368 0.17484 0.15089 0.16418 1.17439 0.81411 0.75575 0.53203 0.87215 0.91266 0.83421 0.04444 0.15619 0.14422 1.17439 0.81412 0.75595 0.53047 0.75436 0.91954 0.94524 0.23715 -0.03665 0.14272 1.17439 0.81412 0.75608 0.52871 0.90527 0.92878 0.78504 0.11042 0.03127 0.20285 1.17438 0.81410 0.75548 0.51664 0.80718 0.92078 0.89450 0.15276 0.11712 0.08171 1.17438 0.81410 0.75507 0.51546 0.81597 0.90622 0.90054 0.21067 -0.01439 0.15476 1.17439 0.81414 0.75537 0.52846 0.81392 0.92336 0.88336 0.19044 0.13135 0.03279 0.51202 0.23866 0.52040 0.21658 0.51766 0.20876 0.51936 0.22289 0.51679 0.21797 0.52024 0.24906 0.51954 0.23649 0.51209 0.23937 0.51929 0.23963 0.52062 0.24558 0.52037 0.24423 0.52019 0.24934 0.51996 0.24781 0.51997 0.24776 0.52046 0.24670 0.49440 0.16176 0.51760 0.22003 0.51539 0.21230 0.51999 0.24834 0.51967 0.24706 0.51988 0.24772 0.51983 0.24954 0.51965 0.24992 0.51963 0.24884 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 Si O 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 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 1.459924 -0.459268 -0.018760 -0.209861 -0.165138 -0.153248 -0.390228 -0.355730 -0.353383 -0.325779 -0.294664 -0.298274 -0.310455 0.436664 -0.686437 -0.269498 -0.260838 -0.251142 -0.251509 -0.259398 -0.267362 -0.421678 -0.403253 -0.240151 -0.237293 -0.236932 -0.234645 -0.232787 -0.247573 0.249320 0.263023 0.273588 0.257743 0.265238 0.230699 0.243980 0.248534 0.241083 0.233799 0.235406 0.230472 0.232230 0.232275 0.232841 0.343847 0.262372 0.272313 0.231675 0.233269 0.232401 0.230629 0.230428 0.231530 0.00000 -9.90909 -9.90865 -9.90810 -9.90781 -9.90626 -9.90609 -9.90599 -9.90569 -9.90501 -9.90441 -9.90427 -9.90404 -9.90371 -9.90363 -9.90329 -9.90282 -9.90229 -9.90198 -9.90132 -9.89798 -9.89724 -9.89634 -9.89581 -9.88831 -5.06636 -3.47676 -3.47671 -3.47658 -0.92411 -0.77926 -0.77173 -0.76872 -0.76728 -0.71383 -0.68167 -0.67718 -0.67364 -0.67203 -0.66981 -0.66911 -0.66579 -0.66446 -0.60788 -0.55295 -0.54879 -0.54305 -0.53855 -0.53742 -0.53473 -0.53153 -0.52997 -0.49494 -0.47445 -0.46465 -0.45805 -0.45717 -0.44420 -0.42245 -0.41696 -0.40164 -0.39933 -0.39663 -0.39576 -0.39508 -0.39351 -0.39128 -0.38437 -0.37821 -0.37333 -0.37053 -0.36897 -0.36772 -0.34984 -0.34834 -0.34620 -0.32815 -0.32610 -0.32038 -0.31910 -0.31854 -0.31238 -0.30214 -0.29782 -0.29628 -0.29481 -0.27843 -0.26627 -0.26532 -0.26142 -0.24058 -0.23124 -0.22744 -0.22596 -0.22434 -0.22186 -0.22081 -0.22010 -0.21659 -0.21103 -0.05418 -0.05049 -0.04456 -0.04272 -0.04003 -0.03931 -0.03287 -0.03148 -0.02326 0.04822 0.06786 0.07047 0.07505 0.07968 0.08842 0.09151 0.09701 0.09994 0.11216 0.11503 0.12035 0.12267 0.12510 0.12653 0.13022 0.13275 0.13452 0.13878 0.13996 0.14275 0.14407 0.14694 0.14977 0.15321 0.16030 0.16374 0.16594 0.16783 0.16915 0.17376 0.18604 0.19344 0.19954 0.20555 0.21151 0.22042 0.22222 0.22917 0.23550 0.23663 0.23787 0.24222 0.25039 0.25352 0.25707 0.26288 0.26425 0.26848 0.26973 0.27361 0.27696 0.28591 0.28808 0.29234 0.30000 0.30583 0.31310 0.31594 0.32222 0.32510 0.33201 0.33663 0.33999 0.34504 0.34883 0.35140 0.35614 0.35739 0.36270 0.36462 0.36656 0.37323 0.37488 0.37680 0.37960 0.38217 0.38519 0.38785 0.39287 0.39588 0.39986 0.40278 0.40590 0.40801 0.41125 0.41520 0.41858 0.42709 0.42836 0.42982 0.43441 0.44329 0.44459 0.44641 0.44898 0.45360 0.45674 0.46429 0.46670 0.47388 0.47988 0.48234 0.48357 0.49678 0.50092 0.50817 0.51220 0.52148 0.53429 0.54218 0.54516 0.55339 0.55867 0.56741 0.57918 0.58751 0.59462 0.60789 0.61408 0.61747 0.62286 0.62606 0.63063 0.63189 0.63538 0.63824 0.64693 0.64933 0.66305 0.66500 0.67592 0.68231 0.68708 0.69955 0.71242 0.72187 0.72901 0.73205 0.74031 0.74215 0.75915 0.77939 0.78989 0.81134 0.82851 0.83116 0.84600 0.86302 0.88894 0.90002 0.90684 0.91164 0.91705 0.92239 0.93009 0.94026 0.94268 0.95414 0.96157 0.96836 0.98389 0.98823 0.99595 1.00684 1.01575 1.03022 1.03750 1.03873 1.06361 1.06790 1.08313 1.09798 1.11463 1.12426 1.13069 1.13642 1.14714 1.14839 1.16246 1.19612 1.19941 1.20618 1.21672 1.23064 1.24662 1.27543 1.29412 1.30058 1.31338 1.35667 1.36607 1.38008 1.39007 1.40838 1.50800 1.51894 1.52060 1.53036 1.73891 5.17559 5.18527 5.23366 5.74718 22.31844 22.34533 22.36113 22.37815 22.50113 22.54738 22.54776 22.55686 22.55782 22.56336 22.57178 22.57486 22.58313 22.64485 22.66214 22.66309 22.66573 22.67138 22.68423 22.68952 22.69256 22.69645 22.71620 22.78112 22.78779 22.79025 22.79109 41.53147 143.12904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -65.44529 -18.75686 -9.95663 -9.91604 -9.90952 -9.90909 -9.90865 -9.90810 -9.90781 -9.90626 -9.90609 -9.90599 -9.90569 -9.90501 -9.90441 -9.90427 -9.90404 -9.90371 -9.90363 -9.90329 -9.90282 -9.90229 -9.90198 -9.90132 -9.89798 -9.89724 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0.81414 0.75421 0.53066 0.78574 0.89284 0.92692 0.19421 0.09249 0.07099 1.17442 0.81413 0.75552 0.52580 0.78787 0.88757 0.92896 0.20494 0.03288 0.10314 1.17443 0.81416 0.75583 0.53921 0.78825 0.90448 0.90731 0.22411 0.15701 -0.02057 0.51412 0.25343 0.51678 0.23024 0.51574 0.22035 0.51656 0.23201 0.51633 0.24488 0.51711 0.23236 0.51648 0.22654 0.50644 0.23283 0.51342 0.25083 0.51637 0.25498 0.51639 0.25237 0.51616 0.25769 0.51635 0.25739 0.51604 0.25626 0.51635 0.25519 0.48740 0.16650 0.51469 0.23336 0.51425 0.22617 0.51616 0.25638 0.51606 0.25546 0.51611 0.25592 0.51627 0.25533 0.51602 0.25923 0.51587 0.25547 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 Si O 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 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 1.416004 -0.458187 -0.031250 -0.177630 -0.187488 -0.173847 -0.388909 -0.331430 -0.331338 -0.305560 -0.283264 -0.309026 -0.334596 0.441213 -0.691119 -0.254701 -0.256515 -0.239386 -0.240846 -0.241484 -0.250758 -0.431918 -0.371294 -0.235633 -0.237142 -0.233173 -0.236606 -0.215236 -0.244211 0.232453 0.252980 0.263905 0.251432 0.238786 0.250524 0.256988 0.260725 0.235753 0.228643 0.231240 0.226149 0.226259 0.227700 0.228463 0.346095 0.251952 0.259581 0.227462 0.228478 0.227964 0.228393 0.224752 0.228656 0.00000 1.66817191e-01 6.86110666e-01 -3.27241536e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4240 1.7439 -0.8318 1.9781 -167.5840 -165.3706 -164.5231 7.8100 -1.6233 2.9835 -1.7581 0.4553 1.3028 7.8100 -1.6233 2.9835 -12.0543 31.0146 -54.7478 -28.4616 15.2854 15.4230 20.6080 28.3986 1.6000 4.6680 -6119.8233 -4393.8882 -3687.7750 -860.1929 65.7025 -790.8527 -70.0357 318.3061 -57.7978 -1636.8409 -1715.7986 -1358.9020 -59.2041 19.2659 -264.4179 0 -1406.283893 5.783E-9 5.662E-6 -1.3071302,0.3385233,0.9686069,5.8065176,-1.2068825,2.2181936 C01 [X(C27H24O1Si1)] 0.1668172 0.6861107 -0.3272415 @ -0.000001500 -0.000001545 -0.000015203 -0.000007425 -0.000033018 0.000013571 0.000002904 -0.000004957 0.000000749 0.000008435 0.000002441 0.000003047 -0.000002183 0.000019833 0.000005108 -0.000003572 -0.000000525 0.000001195 0.000001326 0.000016185 -0.000017170 0.000003248 0.000003164 0.000006166 -0.000004272 0.000000338 -0.000001623 -0.000002937 -0.000000597 -0.000001465 0.000002435 -0.000000408 0.000008419 0.000004478 -0.000004518 -0.000003106 -0.000005727 -0.000004358 0.000002623 -0.000005981 -0.000014352 0.000001064 0.000007367 0.000015128 -0.000008633 0.000002977 -0.000001995 0.000002531 -0.000001578 -0.000000807 -0.000000235 0.000000834 0.000004059 0.000001302 0.000002227 -0.000001562 -0.000001735 -0.000003401 0.000001489 0.000003639 -0.000002350 0.000005563 -0.000000499 0.000001188 0.000005714 -0.000003171 -0.000001114 -0.000002884 -0.000003529 0.000006707 0.000000649 0.000003660 -0.000002096 0.000006736 -0.000000943 -0.000003959 0.000002283 -0.000000248 -0.000001327 -0.000008730 -0.000003304 0.000003614 -0.000002922 -0.000003320 0.000003036 -0.000004948 0.000004082 -0.000006507 0.000001048 -0.000000982 0.000000480 0.000001511 0.000000806 0.000003153 0.000001449 0.000002614 0.000000390 0.000005190 0.000001368 0.000003028 -0.000003102 -0.000001189 -0.000008652 0.000002722 0.000001446 -0.000000426 0.000001872 -0.000000987 -0.000002848 -0.000008410 0.000001725 -0.000005478 -0.000008859 0.000002073 0.000004022 0.000003057 0.000002992 -0.000000808 0.000004431 0.000001936 -0.000001181 0.000005901 0.000001797 0.000006204 -0.000002504 0.000002985 -0.000005049 0.000002782 -0.000000401 -0.000003302 0.000001363 -0.000002561 0.000005346 0.000009133 -0.000009296 -0.000001947 -0.000003864 -0.000002917 0.000002608 -0.000005111 0.000001323 0.000005303 0.000000295 0.000004542 -0.000002270 0.000003790 -0.000000509 -0.000003714 0.000003449 0.000001438 0.000002237 -0.000002007 -0.000001200 0.000004400 -0.000006101 0.000000620 0.000003655 -0.000003489 -0.000000595 368.37379999999973 AuxInfo=1/0/N:15,29,24,25,26,27,28,16,19,17,20,18,21,22,23,8,11,9,12,10,13,3,14,4,5,6,7,2,1/E:(3,4,5)(6,7)(8,9,10,11,12,13)(14,15)(16,17,18,19,20,21)(24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:53SiOC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s4;s5;s6;s4;s5;s6;s7;s3;s8;s9;s10;s11;s12;s13;s14;s14;s16s19;s17s20;s18s21;s22;s23;s27s28;s7;s8;s9;s10;s11;s12;s13;s15;s15;s16;s17;s18;s19;s20;s21;s2;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000298726 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C27H24OSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.37379999999973 0 1 AuxInfo=1/0/N:15,29,24,25,26,27,28,16,19,17,20,18,21,22,23,8,11,9,12,10,13,3,14,4,5,6,7,2,1/E:(3,4,5)(6,7)(8,9,10,11,12,13)(14,15)(16,17,18,19,20,21)(24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:53SiOC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s4;s5;s6;s4;s5;s6;s7;s3;s8;s9;s10;s11;s12;s13;s14;s14;s16s19;s17s20;s18s21;s22;s23;s27s28;s7;s8;s9;s10;s11;s12;s13;s15;s15;s16;s17;s18;s19;s20;s21;s2;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28560.inp" -scrdir="/scratch/" chk=000298726-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 000298726 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 28 16 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 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 27.9769284 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000249 0.000064 0.068819 0.023772 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.649400e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2762.3620328113 346 804 346 104 104 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 C27H24OSi 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 0 368.37379999999973 AuxInfo=1/0/N:15,29,24,25,26,27,28,16,19,17,20,18,21,22,23,8,11,9,12,10,13,3,14,4,5,6,7,2,1/E:(3,4,5)(6,7)(8,9,10,11,12,13)(14,15)(16,17,18,19,20,21)(24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:53SiOC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s3;s4;s5;s6;s4;s5;s6;s7;s3;s8;s9;s10;s11;s12;s13;s14;s14;s16s19;s17s20;s18s21;s22;s23;s27s28;s7;s8;s9;s10;s11;s12;s13;s15;s15;s16;s17;s18;s19;s20;s21;s2;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1930341 0.1297523 0.1187346 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= 25651 NPrTT= 129966 LenC2= 22379 LenP2D= 67977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 8.57D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 326 328 329 330 332 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1405.82680175873 -1405.97189451854 -0.145092759804 -1406.21916614190 -0.247271623361 -1405.71453103081 0.504635111090 -1406.22447923087 -0.509948200061 -1406.28385403115 -0.059374800287 -1406.28423176553 -0.000377734380 -1406.28434518309 -0.000113417558 -1406.28435071695 -0.000005533853 -1406.28379788678 0.000552830162 -1406.28381584337 -0.000017956584 -1406.28381046684 0.000005376523 -1406.28381667631 -0.000006209465 -1406.28381683506 -0.000000158750 -1406.28381684289 -0.000000007828 -1406.28381684303 -0.000000000141 -1406.28381684312 -0.000000000092 -1406.28381684320 -0.000000000080 -1406.28381684 18 1.399320259955e+03 -8.809251559379e+03 3.241285449769e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382528 IEndB= 382528 NGot= 939524096 MDV= 939278271 LenX= 939278271 LenY= 939158114 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= 939523216 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 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= 2.52D-14 1.00D-09 XBig12= 5.37D+02 5.96D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 1.26D+02 1.38D+00. 159 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 6.46D-01 5.24D-02. 159 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 1.50D-04 6.56D-04. 115 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 5.70D-08 1.73D-05. 14 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 7.83D-12 1.62D-07. 3 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 3.61D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 768 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.226 -25.673 300.537 -39.184 -7.980 277.900 561.836 -72.262 570.495 -98.262 -22.051 572.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15245.800S 2018-04-18T22:47:18.000+02:00 -65.44529 -18.75687 -9.95663 -9.91604 -9.90952 -9.90909 -9.90865 -9.90810 -9.90781 -9.90626 -9.90608 -9.90598 -9.90568 -9.90501 -9.90442 -9.90425 -9.90403 -9.90371 -9.90363 -9.90329 -9.90282 -9.90229 -9.90198 -9.90133 -9.89797 -9.89723 -9.89634 -9.89581 -9.88831 -5.06636 -3.47676 -3.47671 -3.47658 -0.92411 -0.77927 -0.77172 -0.76871 -0.76728 -0.71383 -0.68167 -0.67718 -0.67364 -0.67203 -0.66981 -0.66911 -0.66579 -0.66446 -0.60788 -0.55295 -0.54879 -0.54305 -0.53855 -0.53742 -0.53473 -0.53153 -0.52997 -0.49493 -0.47446 -0.46465 -0.45803 -0.45716 -0.44420 -0.42245 -0.41696 -0.40164 -0.39933 -0.39662 -0.39576 -0.39508 -0.39351 -0.39128 -0.38437 -0.37821 -0.37333 -0.37054 -0.36898 -0.36773 -0.34983 -0.34834 -0.34621 -0.32814 -0.32610 -0.32039 -0.31910 -0.31854 -0.31238 -0.30214 -0.29782 -0.29628 -0.29481 -0.27843 -0.26627 -0.26532 -0.26142 -0.24058 -0.23124 -0.22744 -0.22596 -0.22434 -0.22186 -0.22081 -0.22010 -0.21659 -0.21103 -0.05418 -0.05050 -0.04456 -0.04272 -0.04003 -0.03931 -0.03287 -0.03148 -0.02325 0.04821 0.06790 0.07047 0.07506 0.07967 0.08842 0.09151 0.09701 0.09994 0.11215 0.11502 0.12035 0.12267 0.12508 0.12653 0.13021 0.13275 0.13452 0.13878 0.13996 0.14275 0.14406 0.14693 0.14977 0.15320 0.16030 0.16374 0.16595 0.16783 0.16915 0.17376 0.18605 0.19343 0.19955 0.20555 0.21149 0.22040 0.22222 0.22917 0.23550 0.23663 0.23787 0.24222 0.25039 0.25355 0.25708 0.26288 0.26426 0.26849 0.26974 0.27360 0.27695 0.28594 0.28807 0.29236 0.30001 0.30586 0.31310 0.31592 0.32220 0.32509 0.33198 0.33661 0.33999 0.34504 0.34883 0.35138 0.35616 0.35739 0.36271 0.36462 0.36656 0.37324 0.37490 0.37679 0.37960 0.38217 0.38520 0.38786 0.39287 0.39586 0.39989 0.40279 0.40594 0.40805 0.41128 0.41520 0.41860 0.42708 0.42834 0.42981 0.43441 0.44328 0.44459 0.44641 0.44898 0.45360 0.45672 0.46428 0.46671 0.47388 0.47988 0.48235 0.48356 0.49677 0.50092 0.50815 0.51219 0.52149 0.53432 0.54217 0.54516 0.55340 0.55868 0.56741 0.57917 0.58750 0.59461 0.60788 0.61409 0.61748 0.62286 0.62606 0.63065 0.63190 0.63540 0.63823 0.64693 0.64931 0.66305 0.66497 0.67594 0.68234 0.68711 0.69956 0.71241 0.72187 0.72900 0.73206 0.74032 0.74215 0.75915 0.77940 0.78989 0.81134 0.82852 0.83117 0.84602 0.86301 0.88895 0.90002 0.90684 0.91164 0.91705 0.92240 0.93009 0.94026 0.94269 0.95413 0.96160 0.96836 0.98388 0.98822 0.99598 1.00685 1.01575 1.03021 1.03748 1.03872 1.06360 1.06789 1.08313 1.09799 1.11465 1.12426 1.13071 1.13642 1.14713 1.14842 1.16244 1.19611 1.19941 1.20617 1.21673 1.23064 1.24662 1.27546 1.29412 1.30060 1.31339 1.35667 1.36609 1.38008 1.39005 1.40840 1.50802 1.51893 1.52060 1.53035 1.73892 5.17560 5.18527 5.23366 5.74718 22.31844 22.34533 22.36113 22.37815 22.50113 22.54738 22.54776 22.55686 22.55782 22.56336 22.57178 22.57487 22.58314 22.64485 22.66214 22.66309 22.66573 22.67138 22.68423 22.68952 22.69256 22.69645 22.71620 22.78112 22.78779 22.79026 22.79109 41.53147 143.12904 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 Si O 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 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 1.416689 -0.458153 -0.031353 -0.178156 -0.187764 -0.173545 -0.388983 -0.331298 -0.331331 -0.305568 -0.283202 -0.308965 -0.334837 0.441296 -0.691241 -0.254664 -0.256584 -0.239310 -0.240762 -0.241510 -0.250761 -0.431890 -0.371443 -0.235679 -0.237157 -0.233151 -0.236620 -0.215346 -0.244209 0.232435 0.252961 0.263923 0.251482 0.238797 0.250518 0.256993 0.260768 0.235765 0.228635 0.231252 0.226139 0.226210 0.227714 0.228439 0.346105 0.251973 0.259589 0.227483 0.228483 0.227958 0.228389 0.224814 0.228674 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 28 29 Si O 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 C C 1.416689 -0.112048 -0.031353 -0.178156 -0.187764 -0.173545 -0.156548 -0.078338 -0.067407 -0.054086 -0.044406 -0.058447 -0.077844 0.441296 -0.194708 -0.026029 -0.025333 -0.013171 -0.014551 -0.013796 -0.022322 -0.179916 -0.111855 -0.008195 -0.008674 -0.005193 -0.008231 0.009468 -0.015535 0.00000 -5.28694973e-01 -1.35955134e-02 5.71229054e-01 3.29225862e+02 -2.56732980e+01 3.00536818e+02 -3.91843775e+01 -7.97976922e+00 2.77899992e+02 -14.6960 -5.8300 -0.8737 -0.0009 -0.0003 0.0004 15.6105 20.7610 26.4649 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 11.4226 20.4323 26.2517 35.6148 41.3085 53.3819 56.1860 61.0809 69.3148 70.3765 76.9163 108.5099 161.0567 168.1526 170.9579 198.5461 203.8630 224.4931 233.5833 238.0569 252.1387 290.2236 310.2890 328.3246 346.2487 392.3837 395.8693 398.8595 405.6071 409.0440 427.8541 453.8166 461.8606 498.8254 510.6263 521.1144 560.1758 612.8334 614.7810 615.8939 616.0863 619.1512 663.3466 690.1519 692.4200 703.1881 705.5202 708.7609 709.7438 711.5285 736.0888 747.8542 751.0789 754.4583 774.6815 839.7116 854.5835 864.1994 864.6421 868.0221 919.6245 929.5055 930.1163 933.7721 935.1151 955.9994 976.1869 978.9067 983.9491 985.0227 986.9325 987.4704 988.5267 989.3012 990.9586 996.4155 999.1994 999.7798 1000.6163 1022.2941 1023.1497 1023.5714 1026.7683 1072.8546 1074.8472 1077.7580 1080.9806 1093.7231 1097.7313 1101.0113 1163.3578 1171.5581 1172.2811 1172.8230 1173.1904 1180.0606 1185.6650 1196.8720 1198.5863 1201.1543 1207.1024 1274.2320 1308.3413 1312.6469 1314.7300 1331.6442 1346.2656 1362.7458 1364.3013 1365.5453 1387.3909 1405.8776 1416.9387 1418.8642 1420.6842 1442.0352 1470.2828 1470.8322 1471.3070 1480.3810 1574.4523 1576.1807 1577.2292 1593.4875 1595.4250 1596.5417 1597.4676 1605.8340 1610.4588 2951.4693 3084.7948 3111.5855 3112.4430 3115.5503 3118.0624 3118.4420 3118.8237 3120.4067 3125.0506 3129.5419 3130.1055 3132.0465 3137.1864 3140.7255 3141.0672 3141.6894 3147.5089 3157.8756 3157.9935 3158.5357 3163.0808 3190.3619 3563.2795 4.2400 4.7413 5.1016 4.6318 5.0744 4.9867 4.6754 4.5128 3.9183 4.4948 5.5194 3.9199 5.0537 4.7595 4.5229 4.7912 4.8185 5.6368 5.0300 4.7719 4.5239 1.3850 4.0134 2.5206 4.3423 2.7801 2.8142 2.8392 3.0562 5.6217 5.2471 4.4791 4.0344 5.6341 4.9300 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