Gaussian 09 GINC-KIMIK2033 CBGUSER 000250600 EM64L-G09RevD.01 10-Feb-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 312.2551999999998 0 1 AuxInfo=1/0/N:23,9,19,17,12,16,18,21,20,15,11,7,10,22,6,8,14,13,5,4,3,2,1/CRV:5.3,6.3,13.3,16.3,17.3,18.3/rA:51SOOOOCCC3CC3CC3C3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s8;s1;s8;s2s10;s3s13;s4s11;s12s14;;s5s17;s17;s4;s5s20;s2s3;s19;s6;s7;s7;s9;s9;s9;s10;s11;s11;s12;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20087.inp" -scrdir="/scratch/" chk=000250600.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 000250600 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 15 16 17 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 6 11 13 22 14 22 15 20 18 21 7 9 24 8 25 26 10 12 27 28 29 13 30 15 31 32 16 33 14 16 34 35 36 18 19 37 38 39 40 23 41 42 21 43 44 45 46 47 48 49 50 51 1.8423 1.8133 1.3862 1.47 1.3879 1.4669 1.4559 1.436 1.4527 1.4373 1.5326 1.5182 1.1147 1.5044 1.1115 1.1126 1.4209 1.397 1.0993 1.0978 1.0988 1.3756 1.0873 1.5175 1.1045 1.1126 1.4141 1.0892 1.428 1.376 1.1061 1.1051 1.0857 1.5284 1.533 1.1084 1.1083 1.1029 1.1022 1.5266 1.1082 1.1082 1.5353 1.104 1.1055 1.1101 1.1014 1.1066 1.0962 1.0963 1.0961 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 6 13 14 15 18 1 1 1 7 7 9 6 6 6 8 8 25 7 7 10 6 6 6 27 27 28 8 8 13 1 1 1 15 15 31 8 8 16 2 2 10 3 3 13 4 4 4 11 11 34 12 12 14 18 18 18 19 19 37 5 5 5 17 17 39 17 17 17 23 23 41 4 4 4 21 21 43 5 5 5 20 20 45 2 2 2 3 3 47 19 19 19 49 49 50 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 11 22 22 20 21 7 9 24 9 24 24 8 25 26 25 26 26 10 12 12 27 28 29 28 29 29 13 30 30 15 31 32 31 32 32 16 33 33 10 14 14 13 16 16 11 34 35 34 35 35 14 36 36 19 37 38 37 38 38 17 39 40 39 40 40 23 41 42 41 42 42 21 43 44 43 44 44 20 45 46 45 46 46 3 47 48 47 48 48 49 50 51 50 51 51 104.9462 106.1236 106.0508 114.1145 115.0564 108.2708 106.3159 109.265 112.1911 110.3499 110.3125 111.8518 110.5731 109.4775 110.8404 109.6228 104.1932 119.0683 119.7171 121.2059 111.7878 111.5056 112.4782 107.0244 106.6041 107.1046 116.2397 121.4871 122.2636 109.5657 112.094 106.9051 111.9101 110.4344 105.7542 122.2667 119.7375 117.9957 127.8362 109.8833 122.265 110.0049 128.1498 121.8424 103.717 108.3231 108.9356 112.7071 112.9427 109.8953 116.16 121.5678 122.272 111.1936 109.4975 109.5357 110.5848 110.5569 105.3024 103.3738 109.0126 108.8778 112.7144 112.6165 109.9499 111.4732 109.9741 109.977 109.649 109.642 105.9762 110.1285 111.1863 101.9308 111.4651 112.4252 109.3434 110.0452 101.8707 111.1249 111.932 112.222 109.1939 107.8873 107.8151 107.6501 107.8829 107.789 117.4784 111.6777 111.1738 111.6719 107.3729 107.3389 107.368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 6 22 22 13 13 13 22 22 14 14 14 20 20 20 15 15 15 21 21 21 18 18 18 1 1 1 9 9 9 24 24 24 1 1 1 7 7 7 24 24 24 6 6 25 25 26 26 7 7 12 12 7 7 10 10 8 8 30 30 1 1 1 31 31 31 32 32 32 8 8 33 33 2 2 10 10 3 3 13 13 19 19 19 37 37 37 38 38 38 18 18 18 37 37 37 38 38 38 17 17 17 41 41 41 42 42 42 4 4 4 43 43 43 44 44 44 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 6 6 6 11 11 11 13 13 22 22 22 14 14 22 22 22 15 15 15 20 20 20 18 18 18 21 21 21 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 21 7 9 24 15 31 32 10 14 3 47 48 13 16 2 47 48 11 34 35 21 43 44 17 39 40 20 45 46 8 25 26 8 25 26 8 25 26 27 28 29 27 28 29 27 28 29 10 12 10 12 10 12 13 30 13 30 16 33 16 33 2 14 2 14 4 34 35 4 34 35 4 34 35 14 36 14 36 3 16 3 16 12 36 12 36 5 39 40 5 39 40 5 39 40 23 41 42 23 41 42 23 41 42 49 50 51 49 50 51 49 50 51 5 45 46 5 45 46 5 45 46 -114.6055 124.6584 5.615 78.8819 -45.9854 -161.4298 177.9273 -0.6451 1.8091 -114.4632 117.8862 1.9256 -177.4586 -2.2959 113.9321 -118.2821 174.9177 -65.1214 54.3902 76.2376 -47.8218 -164.2439 -175.4308 -55.3167 64.6322 -77.7196 163.4006 47.2093 79.1844 -44.867 -159.1058 -163.8029 72.1458 -42.0931 -40.3561 -164.4074 81.3538 -59.2869 -179.0488 60.6097 -177.4641 62.7739 -57.5675 59.0681 -60.6939 178.9647 -101.1777 77.7579 22.7238 -158.3407 137.1961 -43.8683 177.2659 -1.6332 -1.6532 179.4476 -177.9837 1.8641 0.9285 -179.2237 -177.1703 1.242 1.7195 -179.8682 164.8994 47.9673 -77.3226 -70.1269 172.941 47.6511 47.3993 -69.5328 165.1773 0.2871 -179.8702 -179.5633 0.2794 -0.8319 178.5981 -179.4985 -0.0686 178.6036 -1.2379 -0.7152 179.4433 179.6817 62.1308 -62.9751 57.1798 -60.3711 174.523 -57.8254 -175.3763 59.5178 179.8857 -58.2818 58.06 -58.2426 63.5899 179.9318 57.9846 179.8171 -63.8411 60.0924 179.9962 -60.11 -61.9281 57.9758 177.8695 -177.8883 -57.9845 61.9093 -172.8276 -60.3102 62.8752 -48.9298 63.5876 -173.227 74.2524 -173.2302 -50.0448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 306 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 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 97586 LenC2= 16471 LenP2D= 49868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.21D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00251 0.00322 0.00338 0.00362 0.00395 0.00419 0.00493 0.00528 0.00676 0.00782 0.01109 0.01206 0.01392 0.01710 0.01864 0.01981 0.02027 0.02039 0.02095 0.02203 0.02264 0.03145 0.03380 0.03547 0.03576 0.04183 0.04671 0.04825 0.04839 0.04854 0.05079 0.05154 0.05285 0.05480 0.05508 0.05550 0.05562 0.05636 0.05682 0.05714 0.05750 0.05764 0.05841 0.06157 0.07508 0.08028 0.08276 0.08329 0.08608 0.09630 0.10093 0.11016 0.11154 0.11478 0.11562 0.11674 0.12016 0.12152 0.12156 0.12197 0.13356 0.13539 0.13691 0.13946 0.14276 0.14518 0.15726 0.15952 0.15999 0.16000 0.16001 0.16006 0.16007 0.16035 0.16065 0.18675 0.20170 0.20796 0.21035 0.21924 0.21966 0.22292 0.22523 0.22759 0.23057 0.23473 0.23557 0.24140 0.24383 0.24579 0.24999 0.25991 0.27218 0.27839 0.29171 0.29301 0.29707 0.29961 0.30831 0.31050 0.31703 0.32146 0.32247 0.32396 0.32496 0.32702 0.32768 0.32783 0.32798 0.32803 0.32865 0.33036 0.33084 0.33148 0.33196 0.33288 0.33419 0.33439 0.33500 0.33636 0.33652 0.33829 0.33847 0.34015 0.34059 0.34098 0.34120 0.34521 0.34930 0.35144 0.35251 0.35822 0.37712 0.38092 0.38551 0.39871 0.40407 0.41778 0.43629 0.45088 0.45140 0.47608 0.48327 0.53856 0.55639 2.39914 RFO step: Lambda=-1.43083042D-08. 1 2 3 0.00241371 0.00000273 0.00000000 0.00000161 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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 3.63838 3.57706 2.67764 2.82636 2.67496 2.82243 2.78950 2.77729 2.78634 2.78020 2.94349 2.91033 2.08964 2.87481 2.09021 2.09650 2.69717 2.68361 2.08406 2.09320 2.08929 2.64015 2.06553 2.88645 2.08377 2.08431 2.68805 2.07218 2.66892 2.64034 2.09531 2.09637 2.06556 2.89419 2.92351 2.09241 2.09356 2.10405 2.09989 2.91731 2.09610 2.09599 2.92552 2.10106 2.08540 2.08461 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2.08930 2.64013 2.06554 2.88645 2.08377 2.08430 2.68807 2.07219 2.66894 2.64033 2.09531 2.09639 2.06556 2.89419 2.92349 2.09243 2.09356 2.10407 2.09989 2.91732 2.09610 2.09599 2.92561 2.10108 2.08538 2.08460 2.09816 2.08877 2.08037 2.09020 2.08866 2.09032 1.78877 1.83621 1.83315 1.96555 1.98915 1.93979 1.88959 1.83586 1.95172 1.91528 1.92814 2.00172 1.89206 1.86413 1.93400 1.90418 1.86148 2.10851 2.08623 2.08823 1.93881 1.92757 1.93552 1.89638 1.88097 1.88283 2.05304 2.11115 2.11861 1.94361 1.90444 1.83461 1.95238 1.93077 1.89372 2.13374 2.07850 2.07093 2.22640 1.92508 2.13155 1.93145 2.23058 2.12066 1.87669 1.94027 1.91336 1.91143 1.93583 1.88676 2.03889 2.12615 2.11813 1.96050 1.89998 1.89982 1.91958 1.91460 1.86686 1.88377 1.90758 1.92528 1.93336 1.92603 1.88802 1.96325 1.90969 1.91015 1.91046 1.91051 1.85673 1.94998 1.93351 1.83093 1.90286 1.94374 1.90180 1.96696 1.82514 1.92560 1.92138 1.92577 1.89550 1.86821 1.90638 1.89396 1.89765 1.89617 1.99728 1.93737 1.94393 1.93718 1.88191 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-0.77535 1.25479 -2.93650 1.32375 -2.92930 -0.83740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.011171 0.002414 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.650384e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 15 16 17 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 6 11 13 22 14 22 15 20 18 21 7 9 24 8 25 26 10 12 27 28 29 13 30 15 31 32 16 33 14 16 34 35 36 18 19 37 38 39 40 23 41 42 21 43 44 45 46 47 48 49 50 51 1.9253 1.8929 1.4169 1.4956 1.4155 1.4936 1.4761 1.4697 1.4745 1.4712 1.5576 1.5401 1.1058 1.5213 1.1061 1.1094 1.4273 1.4201 1.1028 1.1077 1.1056 1.3971 1.093 1.5274 1.1027 1.103 1.4225 1.0966 1.4123 1.3972 1.1088 1.1094 1.093 1.5315 1.5471 1.1073 1.1079 1.1134 1.1112 1.5438 1.1092 1.1092 1.5481 1.1118 1.1035 1.1031 1.1103 1.1053 1.1009 1.1061 1.1053 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 6 13 14 15 18 1 1 1 7 7 9 6 6 6 8 8 25 7 7 10 6 6 6 27 27 28 8 8 13 1 1 1 15 15 31 8 8 16 2 2 10 3 3 13 4 4 4 11 11 34 12 12 14 18 18 18 19 19 37 5 5 5 17 17 39 17 17 17 23 23 41 4 4 4 21 21 43 5 5 5 20 20 45 2 2 2 3 3 47 19 19 19 49 49 50 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 11 22 22 20 21 7 9 24 9 24 24 8 25 26 25 26 26 10 12 12 27 28 29 28 29 29 13 30 30 15 31 32 31 32 32 16 33 33 10 14 14 13 16 16 11 34 35 34 35 35 14 36 36 19 37 38 37 38 38 17 39 40 39 40 40 23 41 42 41 42 42 21 43 44 43 44 44 20 45 46 45 46 46 3 47 48 47 48 48 49 50 51 50 51 51 102.4902 105.2115 105.0352 112.614 113.9671 111.1349 108.2659 105.1908 111.8268 109.7401 110.4724 114.6888 108.4059 106.8101 110.8124 109.098 106.6557 120.8128 119.5266 119.6479 111.0837 110.4397 110.9004 108.6554 107.7711 107.8787 117.6289 120.9615 121.3877 111.3625 109.1157 105.1175 111.8656 110.6219 108.4992 122.2543 119.0878 118.6569 127.5632 110.2991 122.1293 110.6646 127.8017 121.506 107.5266 111.166 109.627 109.5162 110.9171 108.1047 116.8181 121.8215 121.3589 112.3243 108.8633 108.853 109.9861 109.6965 106.9635 107.9391 109.2949 110.3052 110.7735 110.3534 108.1747 112.4881 109.4167 109.4416 109.4606 109.4647 106.3832 111.7174 110.783 104.9087 109.0302 111.3687 108.9634 112.6974 104.5766 110.324 110.0913 110.3367 108.6044 107.0433 109.2281 108.5151 108.7266 108.6421 114.4341 111.0033 111.3783 110.9924 107.8255 107.656 107.8226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 6 6 6 22 22 13 13 13 22 22 14 14 14 20 20 20 15 15 15 21 21 21 18 18 18 1 1 1 9 9 9 24 24 24 1 1 1 7 7 7 24 24 24 6 6 25 25 26 26 7 7 12 12 7 7 10 10 8 8 30 30 1 1 1 31 31 31 32 32 32 8 8 33 33 2 2 10 10 3 3 13 13 19 19 19 37 37 37 38 38 38 18 18 18 37 37 37 38 38 38 17 17 17 41 41 41 42 42 42 4 4 4 43 43 43 44 44 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 6 6 6 11 11 11 13 13 22 22 22 14 14 22 22 22 15 15 15 20 20 20 18 18 18 21 21 21 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 7 9 24 15 31 32 10 14 3 47 48 13 16 2 47 48 11 34 35 21 43 44 17 39 40 20 45 46 8 25 26 8 25 26 8 25 26 27 28 29 27 28 29 27 28 29 10 12 10 12 10 12 13 30 13 30 16 33 16 33 2 14 2 14 4 34 35 4 34 35 4 34 35 14 36 14 36 3 16 3 16 12 36 12 36 5 39 40 5 39 40 5 39 40 23 41 42 23 41 42 23 41 42 49 50 51 49 50 51 49 50 51 5 45 46 5 45 46 5 45 -114.765 122.0492 3.9325 82.029 -41.9445 -158.1425 173.8281 -7.2177 12.4528 -105.0997 129.5339 8.8893 -173.0223 -13.0478 104.833 -130.0452 171.4045 -68.7304 50.733 78.3237 -43.4503 -160.8849 -168.7422 -48.1898 70.6208 -72.0195 168.4094 51.804 75.134 -49.2764 -163.8644 -163.7477 71.8419 -42.7462 -40.7906 -165.201 80.2109 -57.2816 -177.9152 62.5452 179.9522 59.3186 -60.2209 57.4119 -63.2217 177.2388 -98.3013 80.3972 24.8268 -156.4747 141.9625 -39.339 177.3247 -0.9961 -1.3723 -179.693 -178.14 2.2349 0.5738 -179.0512 -179.9019 1.2563 -1.5888 179.5695 173.2056 52.2974 -66.9397 -64.3923 174.6995 55.4624 56.6925 -64.2157 176.5472 0.3949 -179.171 -179.9785 0.4557 -1.0865 -179.3149 177.9346 -0.2938 -178.4458 1.1222 -0.5439 179.0242 -179.669 60.7092 -59.0622 58.2748 -61.347 178.8816 -57.9864 -177.6082 62.6205 -179.9488 -58.0623 58.1418 -58.5328 63.3537 179.5578 58.851 -179.2625 -63.0584 59.9549 -179.8843 -59.7347 -61.9067 58.2541 178.4037 -178.1488 -57.988 62.1616 -167.2658 -50.9406 68.9177 -44.4868 71.8384 -168.3033 75.7837 -167.8911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2551999999998 AuxInfo=1/0/N:23,9,19,17,12,16,18,21,20,15,11,7,10,22,6,8,14,13,5,4,3,2,1/CRV:5.3,6.3,13.3,16.3,17.3,18.3/rA:51SOOOOCCC3CC3CC3C3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s8;s1;s8;s2s10;s3s13;s4s11;s12s14;;s5s17;s17;s4;s5s20;s2s3;s19;s6;s7;s7;s9;s9;s9;s10;s11;s11;s12;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4395306 0.1130552 0.0972051 -9.99739 -9.96276 -9.96228 -9.94195 -9.93727 -9.93662 -9.93302 -9.92875 -9.91456 -9.90879 -9.90750 -9.90309 -9.90032 -9.89910 -9.89427 -9.89232 -9.88384 -9.87974 -7.66426 -5.68765 -5.68221 -5.67289 -1.03798 -0.95201 -0.94978 -0.93702 -0.79277 -0.76020 -0.72905 -0.71855 -0.69538 -0.68937 -0.67840 -0.64589 -0.63505 -0.60976 -0.59691 -0.57382 -0.56303 -0.55596 -0.54473 -0.53193 -0.52568 -0.50605 -0.46870 -0.46341 -0.46096 -0.45280 -0.44414 -0.43916 -0.42965 -0.42582 -0.42255 -0.40839 -0.40049 -0.39175 -0.38927 -0.38440 -0.38047 -0.37783 -0.36767 -0.36255 -0.35235 -0.35076 -0.34687 -0.33646 -0.33230 -0.32884 -0.31845 -0.31714 -0.31464 -0.31241 -0.30286 -0.30130 -0.30008 -0.29685 -0.28736 -0.28264 -0.27683 -0.26938 -0.25654 -0.25294 -0.22212 -0.21775 -0.19190 -0.17977 -0.17162 -0.03149 -0.02465 0.02229 0.03521 0.04403 0.05015 0.05768 0.07799 0.07926 0.08326 0.08685 0.09361 0.09563 0.10293 0.10539 0.11122 0.11983 0.12352 0.12498 0.13040 0.13415 0.14240 0.14364 0.14647 0.14964 0.15470 0.15761 0.16033 0.16345 0.16568 0.17121 0.17368 0.17888 0.17982 0.18360 0.19239 0.19240 0.19696 0.20188 0.20566 0.20586 0.20928 0.21849 0.22174 0.22912 0.22952 0.23969 0.24412 0.24573 0.24831 0.25187 0.25756 0.26126 0.26925 0.27185 0.27384 0.28108 0.28764 0.29198 0.29494 0.30095 0.30430 0.31233 0.31661 0.32682 0.32995 0.33425 0.33742 0.34190 0.34316 0.35075 0.35611 0.36554 0.36844 0.37719 0.37893 0.38894 0.39252 0.39409 0.39914 0.40586 0.41288 0.42469 0.42654 0.42871 0.43530 0.44462 0.45103 0.45854 0.47079 0.47442 0.48753 0.49453 0.50824 0.51021 0.51711 0.52552 0.52890 0.53860 0.56144 0.57379 0.58612 0.59649 0.61391 0.63079 0.64801 0.65687 0.66646 0.67264 0.70209 0.73812 0.74070 0.75627 0.76934 0.78457 0.80060 0.81005 0.82499 0.82662 0.84600 0.85510 0.87116 0.87927 0.89465 0.91390 0.91824 0.92947 0.93752 0.94608 0.95883 0.96231 0.97203 0.98120 0.99471 0.99775 1.01015 1.01281 1.02774 1.03390 1.04719 1.05298 1.05839 1.07055 1.08663 1.09234 1.10284 1.10538 1.10874 1.11389 1.12440 1.12924 1.13808 1.15508 1.15710 1.18667 1.18865 1.20284 1.20786 1.22470 1.24075 1.24749 1.25547 1.26768 1.33290 1.35056 1.36174 1.38981 1.41600 1.42636 1.47104 1.47705 1.74832 1.76353 1.79627 1.83578 5.17149 5.22059 5.30548 7.49080 22.31941 22.45953 22.49496 22.50270 22.51414 22.53995 22.56739 22.57273 22.58490 22.62013 22.63612 22.63899 22.64344 22.67090 22.67297 22.69094 22.72391 22.79543 41.54070 41.55058 41.57038 41.57366 191.74517 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1.4617 -0.3783 -1.3581 2.0308 -132.1337 -152.4688 -146.7366 -6.4666 8.5946 2.1119 11.6460 -8.6891 -2.9569 -6.4666 8.5946 2.1119 103.4597 98.7962 -6.0215 54.5335 30.1729 -22.3179 21.5110 28.0625 8.3772 -9.4263 -11549.7588 -2523.6614 -819.3409 -254.7575 60.4474 -37.5229 264.2156 -58.3880 215.6675 -2391.1098 -2119.1485 -558.4248 144.6964 1.2935 -62.4658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2551999999998 AuxInfo=1/0/N:23,9,19,17,12,16,18,21,20,15,11,7,10,22,6,8,14,13,5,4,3,2,1/CRV:5.3,6.3,13.3,16.3,17.3,18.3/rA:51SOOOOCCC3CC3CC3C3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s8;s1;s8;s2s10;s3s13;s4s11;s12s14;;s5s17;s17;s4;s5s20;s2s3;s19;s6;s7;s7;s9;s9;s9;s10;s11;s11;s12;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3973944 0.1097276 0.0941231 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 276 276 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 97586 LenC2= 16340 LenP2D= 49118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.69D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1399.78389049731 -1399.88760152615 -0.103711028842 -1400.15465045296 -0.267048926808 -1400.15945261908 -0.004802166118 -1400.20642704571 -0.046974426635 -1400.20806033844 -0.001633292728 -1400.20816169316 -0.000101354718 -1400.20818665328 -0.000024960115 -1400.20834828733 -0.000161634051 -1400.20835032185 -0.000002034518 -1400.20834942786 0.000000893981 -1400.20835100701 -0.000001579147 -1400.20835103625 -0.000000029235 -1400.20835103733 -0.000000001088 -1400.20835103743 -0.000000000097 -1400.20835103742 0.000000000013 -1400.20835104 16 1.395337735851e+03 -7.673780229696e+03 2.683432209275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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. 5.75081976e-01 -1.48824392e-01 -5.34320534e-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 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011820514 -0.007289587 0.030260095 0.002971005 0.000129312 0.017149370 0.009478972 0.004086698 -0.013201633 -0.006392546 -0.015333188 -0.003318596 0.005350181 0.011515211 0.003202380 -0.006398201 0.002023937 -0.011556788 -0.008975959 0.015508642 -0.002374373 -0.007708307 0.003896065 0.012477410 -0.013269116 -0.004530572 -0.006841769 -0.006692181 0.001966693 -0.000458724 0.010367253 -0.010585215 -0.003095902 -0.000135054 0.000123380 -0.010083766 0.002331425 0.003008340 -0.019444146 -0.005809296 -0.002910537 0.017903310 0.010250731 -0.010934573 0.001117173 -0.004460208 -0.000734907 -0.008376074 0.003686107 -0.005680215 -0.000715473 -0.001460447 0.014560348 -0.001952124 0.001660465 -0.001484630 -0.000541080 0.003340744 -0.012285886 0.002136227 -0.007873862 0.012065645 -0.000589530 0.014986624 -0.001779398 0.003396036 0.006397243 -0.000186729 -0.001339054 -0.001580766 0.001315400 0.005983468 0.001401995 -0.004674828 -0.002050468 0.001095064 -0.003107532 -0.002292671 0.001222283 -0.003369562 0.000030691 -0.002233580 0.004662128 -0.005256289 0.000204137 0.002272371 0.004778583 -0.001128706 -0.000934194 0.002913088 -0.000461403 0.002689590 -0.000705909 0.000409005 0.006553243 -0.001653061 -0.004458231 -0.000471103 -0.002512190 -0.007804437 0.001337615 -0.000132036 -0.003149105 0.003318885 -0.000488936 0.002145539 0.000842962 -0.004311628 -0.000249598 -0.003022312 0.001273274 -0.000512472 -0.002814958 -0.001360963 0.004118291 -0.004210293 0.002904023 0.005213604 -0.004339473 -0.003950946 -0.000314535 0.000006490 0.000902274 -0.000590463 -0.000021444 -0.000700720 0.002162664 0.005390232 -0.001488403 0.006298910 0.004808944 -0.000412413 -0.003358039 -0.008132427 -0.001119775 -0.001200922 -0.005670530 0.001969197 0.003018175 0.005934581 0.002302464 0.006414173 0.002034767 0.002229064 -0.000218505 0.003211085 0.005672999 0.006105344 -0.002078875 -0.001244941 -0.002373476 0.003320404 -0.005030748 0.030260095 0.006495577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1400.23001170195 -1400.23002404617 -0.000012344221 -1400.23002404459 0.000000001574 -1400.23002407153 -0.000000026937 -1400.23002408140 -0.000000009864 -1400.23002408235 -0.000000000955 -1400.23002408241 -0.000000000057 -1400.23002408238 0.000000000030 -1400.23002408 8 1.394148584765e+03 -7.569121297410e+03 2.631815062914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.068142 -18.802953 -18.802712 -18.768591 -18.762740 -10.001060 -9.965187 -9.964874 -9.944834 -9.943245 -9.941863 -9.938534 -9.937039 -9.921414 -9.916423 -9.913647 -9.908859 -9.906815 -9.905807 -9.898502 -9.894798 -9.891544 -9.885246 -7.668855 -5.692289 -5.687537 -5.677819 -1.018752 -0.936490 -0.935989 -0.926013 -0.786928 -0.746436 -0.724998 -0.712392 -0.690936 -0.684158 -0.674609 -0.644413 -0.632065 -0.610577 -0.597019 -0.573456 -0.561029 -0.551985 -0.541569 -0.531984 -0.523863 -0.506892 -0.463064 -0.457251 -0.453563 -0.447323 -0.440421 -0.435264 -0.429808 -0.423133 -0.419863 -0.407881 -0.397264 -0.388011 -0.387014 -0.381473 -0.381240 -0.375376 -0.363846 -0.360112 -0.350587 -0.348358 -0.346059 -0.336514 -0.335342 -0.326845 -0.318195 -0.316112 -0.313253 -0.307197 -0.301799 -0.301342 -0.299448 -0.298560 -0.292984 -0.284816 -0.279231 -0.269398 -0.258634 -0.255718 -0.222427 -0.217912 -0.196474 -0.186046 -0.176599 -0.036716 -0.029281 0.002698 0.012803 0.032180 0.036903 0.049834 0.071258 0.073355 0.079190 0.082888 0.090537 0.090934 0.096236 0.104765 0.109373 0.111206 0.117612 0.120321 0.125586 0.129059 0.134787 0.137611 0.141921 0.145657 0.151121 0.152979 0.155983 0.157775 0.162132 0.164138 0.169043 0.172058 0.174726 0.179073 0.188014 0.188251 0.191055 0.195185 0.196142 0.198520 0.202356 0.208850 0.211984 0.216826 0.219411 0.227784 0.230740 0.237876 0.243949 0.245523 0.254965 0.258449 0.260807 0.265479 0.273218 0.276151 0.281764 0.285457 0.288212 0.293258 0.304211 0.308131 0.309422 0.320361 0.321314 0.324245 0.331840 0.334815 0.336872 0.338602 0.344759 0.348947 0.359814 0.368622 0.373090 0.380569 0.382101 0.382965 0.389405 0.398119 0.401455 0.407471 0.413674 0.419238 0.422214 0.430206 0.437342 0.444288 0.452821 0.457478 0.473544 0.482473 0.493509 0.500153 0.503992 0.509177 0.515969 0.524508 0.546371 0.553558 0.565838 0.572858 0.597327 0.616727 0.624052 0.647038 0.652665 0.662852 0.692151 0.726844 0.733533 0.755530 0.760327 0.774364 0.782213 0.799107 0.805757 0.820260 0.842406 0.851804 0.866198 0.869278 0.882602 0.895662 0.904510 0.916677 0.932315 0.938887 0.947510 0.951574 0.963271 0.975987 0.981042 0.988966 0.994622 1.003984 1.011946 1.022637 1.032536 1.040661 1.044659 1.063821 1.077973 1.080263 1.085945 1.094156 1.099030 1.107832 1.115090 1.122666 1.131195 1.142581 1.149804 1.163304 1.176665 1.181316 1.199926 1.208189 1.215052 1.227720 1.240134 1.242693 1.283644 1.305953 1.319710 1.378853 1.399609 1.405756 1.439458 1.460338 1.715319 1.738298 1.770544 1.800765 5.165622 5.204812 5.279418 7.461409 22.302045 22.450811 22.485746 22.496582 22.504460 22.530481 22.558692 22.574319 22.578474 22.609615 22.624948 22.627084 22.635983 22.654635 22.661818 22.674923 22.705344 22.778557 41.527513 41.532081 41.553938 41.556094 191.703271 121.096262 29.116457 29.116451 29.118294 29.118284 15.958857 15.953914 15.953797 15.959320 15.958675 15.958497 15.958513 15.959699 15.956752 15.956113 15.955059 15.954034 15.955369 15.956579 15.959193 15.957313 15.956776 15.957769 18.393163 17.453207 17.460803 17.473233 2.306538 2.813327 2.437002 2.519356 1.534879 1.526873 1.392530 1.570362 1.630043 1.689668 1.587543 1.658288 1.571556 1.852991 1.782471 1.597003 1.581420 1.575497 1.675838 1.451550 1.231131 1.546987 1.692696 1.380682 1.225811 1.340053 1.297901 1.104854 1.300836 1.153045 1.235483 1.435840 1.244698 1.116361 1.249833 1.353166 1.187132 1.304135 1.168881 1.252385 1.485044 1.206121 1.222770 1.248569 1.273836 1.217563 1.578712 1.961737 1.407580 1.292047 2.126275 1.656409 1.330753 1.567514 1.396405 1.058290 2.001923 1.603981 1.797480 1.739565 2.187353 1.457747 2.243371 1.904257 1.959962 1.532272 1.662621 1.959385 2.082339 2.018549 1.894467 1.938578 1.863561 1.576822 1.326901 1.197265 1.123864 1.281940 1.516616 1.295855 1.450192 1.414938 1.474574 1.069432 1.428597 1.565659 1.479542 1.380124 1.373677 1.225856 1.271223 1.407042 1.217288 1.294278 1.369173 1.267449 1.329054 1.270759 0.901190 1.074652 1.338172 1.361079 1.378765 1.554722 1.424643 1.473057 1.345529 1.505271 1.684145 1.698708 1.901873 1.568142 1.626799 1.575242 1.362619 1.529698 1.387657 1.462353 1.572086 1.406496 1.312194 1.335712 1.471566 1.518186 1.533047 1.335936 1.402228 1.447758 1.598914 1.565198 1.512002 1.584281 1.602747 1.754181 1.578286 1.603327 1.544830 1.713936 1.548534 1.971927 1.867971 1.725052 1.996539 2.052690 2.020519 1.808894 2.031217 2.417500 2.041165 2.052441 1.890848 2.118189 2.140098 1.754112 1.917948 2.266794 2.329094 2.015570 1.891904 2.208333 1.973835 2.253762 1.941636 2.108180 1.876150 2.094495 2.373469 2.277155 2.305465 3.067501 2.517583 2.384534 2.227506 2.173381 2.382975 2.295126 2.364512 2.392756 2.662256 2.406646 2.522329 2.615935 2.605575 2.637418 2.684120 3.042129 2.973452 2.735783 2.798811 2.858836 2.829433 2.977647 2.970607 2.950686 2.940687 3.066139 2.957936 2.940490 2.828624 2.946889 2.961101 2.978792 2.609094 2.894288 2.940153 2.830740 2.799647 2.867825 2.612159 2.609146 2.764511 2.662893 2.772368 2.659504 2.749637 2.686654 2.735006 2.747709 2.771059 2.795312 2.628957 2.786941 2.778183 2.781493 2.760794 2.735958 2.791797 2.749205 2.767143 2.907224 2.928406 2.832115 2.863735 2.918672 2.848419 2.929214 5.195028 5.133737 5.504807 5.280072 13.890814 13.841961 13.869939 29.735406 57.405246 57.405208 57.403552 57.405720 57.406990 57.409508 57.408122 57.406093 57.403225 57.385140 57.383103 57.399877 57.390043 57.385295 57.372769 57.383957 57.397511 57.384097 105.846185 105.845364 105.842418 105.838352 495.230291 1.394148584765D+03 PT14675.800S 2018-02-10T10:21:32.000+01:00 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 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 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-0.02741 0.00264 -0.00302 -0.00237 -0.00992 -0.00142 -0.04505 0.00036 -0.04398 -0.01364 -0.02345 -0.00795 0.00844 0.08892 -0.03596 -0.00194 0.00574 -0.11046 -0.00573 -0.02388 0.00037 -0.00005 -0.00077 -0.01107 -0.00334 -0.00014 -0.00030 -0.00195 1 S 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74105 1.22734 0.97796 1.00822 1.06910 0.87092 1.79854 1.80165 1.79465 0.21133 0.21072 0.21238 0.69529 0.73685 0.64023 0.63940 0.68395 0.54131 1.13242 0.85925 0.95317 0.91388 0.95680 1.30970 1.13646 0.17499 0.46137 0.37632 1.13242 0.85925 0.95368 0.90930 1.04697 1.30755 1.05015 0.28151 0.45736 0.26518 1.13241 0.85936 0.94506 0.91613 0.95905 1.11736 1.32648 0.19035 0.37000 0.46389 1.13238 0.85941 0.94070 0.91980 1.00068 1.11818 1.29119 0.21533 0.38196 0.44056 1.17448 0.81407 0.71880 0.71192 0.88856 0.85738 0.80835 0.11101 0.10915 0.17539 1.17428 0.81413 0.72176 0.69886 0.87795 0.85483 0.93800 0.11984 0.08331 0.26838 1.17440 0.81400 0.75324 0.39491 0.88732 0.78702 0.90348 -0.15098 0.18302 -0.30235 1.17426 0.81431 0.72634 0.68040 0.85583 0.92840 0.91837 0.11347 0.23632 0.21425 1.17432 0.81403 0.74560 0.55945 0.88886 0.80379 0.94465 0.13057 0.23886 0.22146 1.17434 0.81415 0.71685 0.80135 0.82174 0.87375 0.94330 0.11916 0.18112 0.26701 1.17437 0.81408 0.74611 0.56595 0.89934 0.79348 0.92236 0.12709 0.26447 0.10270 1.17438 0.81392 0.77126 0.31395 0.89345 0.84342 0.82577 -0.03535 0.19450 0.00476 1.17438 0.81395 0.77050 0.33149 0.76109 0.84292 0.95954 -0.00295 0.19277 0.00069 1.17444 0.81412 0.74794 0.59318 0.77497 0.84300 0.96029 -0.01547 0.09359 0.18183 1.17433 0.81414 0.74598 0.53998 0.90341 0.80172 0.92817 0.05565 0.24146 0.14099 1.17429 0.81422 0.72632 0.61344 0.86006 0.88227 0.92185 0.05876 0.13313 0.19046 1.17444 0.81417 0.74585 0.60626 0.77371 0.88485 0.91709 0.02993 0.12996 0.15723 1.17430 0.81432 0.72410 0.60650 0.85563 0.88477 0.91036 0.06652 0.13888 0.16950 1.17442 0.81415 0.74827 0.60038 0.76211 0.92178 0.90000 0.06384 0.18413 0.12115 1.17443 0.81415 0.74961 0.58924 0.80771 0.86990 0.90424 0.10347 0.15480 0.12242 1.17462 0.81390 0.77410 0.66318 0.79844 1.04307 0.64910 0.06050 0.22118 0.05260 1.17426 0.81438 0.72536 0.68397 0.88895 0.89245 0.91885 0.17448 0.18259 0.22932 0.51374 0.22349 0.51182 0.25635 0.51088 0.28382 0.50906 0.25201 0.50948 0.28283 0.50876 0.26547 0.51049 0.21870 0.50904 0.23411 0.50763 0.22477 0.51576 0.24978 0.51491 0.28033 0.51393 0.26589 0.51150 0.24059 0.51167 0.28253 0.51140 0.28452 0.51456 0.30353 0.51670 0.29288 0.51369 0.29335 0.51365 0.29200 0.51154 0.28410 0.51799 0.25960 0.51668 0.25802 0.51389 0.28048 0.50561 0.19219 0.51586 0.25354 0.51070 0.27753 0.51111 0.27157 0.51059 0.27689 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 S O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.139104 -0.274367 -0.263376 -0.280101 -0.300186 -0.369114 -0.551350 0.555941 -0.661962 -0.521577 -0.712776 -0.409936 0.199948 0.155637 -0.167894 -0.345813 -0.374804 -0.233483 -0.344885 -0.290240 -0.289968 -0.250693 -0.684602 0.262779 0.231831 0.205298 0.238930 0.207689 0.225771 0.270811 0.256853 0.267598 0.234458 0.204758 0.220188 0.247911 0.205796 0.204084 0.181910 0.190412 0.192955 0.194351 0.204362 0.222411 0.225303 0.205628 0.302199 0.230603 0.211765 0.217321 0.212520 0.00000 5.60210200e-01 -2.98716569e-01 -7.13243667e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4239 -0.7593 -1.8129 2.4270 -130.1357 -154.2830 -146.8293 -5.6865 8.6189 2.3740 13.6137 -10.5337 -3.0800 -5.6865 8.6189 2.3740 113.9228 87.8337 -24.8058 56.3729 25.7697 -36.5199 25.4137 22.2989 5.2037 -7.4550 -11712.0176 -2742.6474 -929.6795 -291.1817 134.2159 -57.3940 274.3443 -0.4169 221.1028 -2446.0541 -2186.2013 -613.9519 158.6684 16.0083 -59.5840 0 -1400.2300241 4.248E-9 7.576E-6 10.1214315,-7.8315445,-2.289887,-4.2277441,6.4079385,1.7649953 C01 [X(C18H28O4S1)] 0.5602102 -0.2987166 -0.7132437 @ 0.000001392 0.000003424 -0.000016723 -0.000007317 0.000002305 0.000007942 0.000003832 0.000002875 -0.000005914 -0.000004127 -0.000001311 -0.000014078 -0.000000342 0.000013636 0.000029642 0.000022871 0.000004894 0.000029430 0.000006611 0.000007712 -0.000001012 -0.000016505 -0.000012460 -0.000033436 -0.000021524 -0.000010401 -0.000015129 0.000013262 0.000006628 0.000008054 -0.000007554 0.000002306 0.000006846 -0.000004355 0.000000057 0.000013290 -0.000006951 -0.000002619 -0.000005474 -0.000003868 -0.000006412 -0.000006291 0.000001091 -0.000010618 0.000011950 0.000009107 0.000003511 0.000005227 -0.000005207 0.000001724 -0.000006296 0.000001780 -0.000003258 -0.000013360 -0.000003578 -0.000000357 0.000004890 -0.000011864 -0.000010597 0.000011437 0.000014833 0.000002240 -0.000011555 0.000009475 0.000000461 -0.000002754 0.000001172 -0.000002794 0.000001774 0.000001454 0.000003054 -0.000002609 0.000000139 0.000004005 -0.000006057 -0.000002716 -0.000006335 -0.000003868 0.000001822 0.000004184 -0.000000047 0.000000375 0.000002025 -0.000002008 0.000000609 0.000005531 -0.000000203 -0.000000606 0.000000754 -0.000002637 0.000000525 0.000004683 -0.000000586 0.000000448 0.000001651 0.000000485 0.000002794 -0.000000500 -0.000005181 -0.000004535 0.000007369 -0.000004949 -0.000002042 0.000003397 -0.000004027 -0.000000746 -0.000002885 -0.000003536 -0.000003935 -0.000000587 0.000004505 0.000002890 -0.000001987 0.000001664 0.000006258 -0.000000544 0.000005685 -0.000001674 -0.000005273 0.000006404 0.000000028 -0.000002590 0.000004549 0.000002152 -0.000003574 0.000002288 0.000001294 0.000001738 -0.000004625 -0.000001914 0.000002027 0.000007916 0.000002173 0.000000681 -0.000002498 -0.000003256 -0.000002097 0.000004544 0.000002284 0.000002010 0.000000451 0.000003074 -0.000002173 -0.000001683 -0.000000199 -0.000001108 0.000003223 0.000000048 -0.000002499 0.000002435 0.000001023 -0.000001902 0.000001906 312.2551999999998 AuxInfo=1/0/N:23,9,19,17,12,16,18,21,20,15,11,7,10,22,6,8,14,13,5,4,3,2,1/CRV:5.3,6.3,13.3,16.3,17.3,18.3/rA:51SOOOOCCC3CC3CC3C3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s8;s1;s8;s2s10;s3s13;s4s11;s12s14;;s5s17;s17;s4;s5s20;s2s3;s19;s6;s7;s7;s9;s9;s9;s10;s11;s11;s12;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000250600 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H28O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2551999999998 0 1 AuxInfo=1/0/N:23,9,19,17,12,16,18,21,20,15,11,7,10,22,6,8,14,13,5,4,3,2,1/CRV:5.3,6.3,13.3,16.3,17.3,18.3/rA:51SOOOOCCC3CC3CC3C3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s8;s1;s8;s2s10;s3s13;s4s11;s12s14;;s5s17;s17;s4;s5s20;s2s3;s19;s6;s7;s7;s9;s9;s9;s10;s11;s11;s12;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5400.inp" -scrdir="/scratch/" chk=000250600-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 000250600 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000342 0.000074 0.071702 0.024177 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.963690e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2142.9276086403 294 676 294 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 51 51 51 1.00e+00 60 F C18H28O4S 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 0 312.2551999999998 AuxInfo=1/0/N:23,9,19,17,12,16,18,21,20,15,11,7,10,22,6,8,14,13,5,4,3,2,1/CRV:5.3,6.3,13.3,16.3,17.3,18.3/rA:51SOOOOCCC3CC3CC3C3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s8;s1;s8;s2s10;s3s13;s4s11;s12s14;;s5s17;s17;s4;s5s20;s2s3;s19;s6;s7;s7;s9;s9;s9;s10;s11;s11;s12;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3973944 0.1097276 0.0941231 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 97586 LenC2= 16340 LenP2D= 49118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.69D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1399.83130190463 -1399.92631636546 -0.095014460833 -1400.18163361170 -0.255317246234 -1400.18526865754 -0.003635045847 -1400.22784468581 -0.042576028261 -1400.22973901576 -0.001894329951 -1400.22985466789 -0.000115652132 -1400.22987969553 -0.000025027641 -1400.22988968857 -0.000009993043 -1400.22989207563 -0.000002387056 -1400.22989116932 0.000000906309 -1400.22989304425 -0.000001874935 -1400.22989308831 -0.000000044056 -1400.22989308956 -0.000000001246 -1400.22989308976 -0.000000000206 -1400.22989308976 -0.000000000001 -1400.22989309 16 1.394149262273e+03 -7.569122548603e+03 2.631815784600e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 402653184 MDV= 402474575 LenX= 402474575 LenY= 402387698 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652376 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= 710000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 3.99D+02 9.99D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 1.77D+02 3.32D+00. 153 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 7.55D-01 8.42D-02. 152 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 4.17D-04 1.32D-03. 84 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 3.17D-08 1.14D-05. 5 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 2.14D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 9.02D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 702 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.600 -13.020 186.861 8.527 7.728 186.396 460.159 -18.268 299.980 12.751 25.068 389.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8526S 2018-02-10T10:57:15.000+01:00 -88.06811 -18.80294 -18.80270 -18.76859 -18.76274 -10.00105 -9.96517 -9.96486 -9.94483 -9.94325 -9.94186 -9.93854 -9.93704 -9.92141 -9.91641 -9.91363 -9.90885 -9.90680 -9.90581 -9.89850 -9.89480 -9.89154 -9.88525 -7.66882 -5.69226 -5.68750 -5.67778 -1.01874 -0.93648 -0.93599 -0.92602 -0.78692 -0.74643 -0.72500 -0.71239 -0.69093 -0.68415 -0.67461 -0.64441 -0.63206 -0.61057 -0.59701 -0.57346 -0.56102 -0.55198 -0.54157 -0.53199 -0.52387 -0.50689 -0.46306 -0.45724 -0.45356 -0.44733 -0.44042 -0.43527 -0.42981 -0.42314 -0.41986 -0.40788 -0.39726 -0.38801 -0.38702 -0.38147 -0.38124 -0.37537 -0.36385 -0.36011 -0.35058 -0.34836 -0.34606 -0.33651 -0.33534 -0.32685 -0.31819 -0.31611 -0.31325 -0.30719 -0.30179 -0.30134 -0.29945 -0.29855 -0.29298 -0.28482 -0.27923 -0.26939 -0.25863 -0.25571 -0.22243 -0.21791 -0.19648 -0.18602 -0.17659 -0.03670 -0.02928 0.00271 0.01281 0.03218 0.03691 0.04986 0.07127 0.07335 0.07919 0.08289 0.09054 0.09094 0.09624 0.10476 0.10938 0.11121 0.11762 0.12031 0.12559 0.12907 0.13478 0.13761 0.14192 0.14567 0.15112 0.15298 0.15598 0.15778 0.16213 0.16414 0.16905 0.17205 0.17472 0.17907 0.18801 0.18825 0.19106 0.19519 0.19614 0.19852 0.20237 0.20886 0.21199 0.21684 0.21941 0.22779 0.23074 0.23788 0.24396 0.24554 0.25497 0.25847 0.26081 0.26548 0.27322 0.27615 0.28179 0.28545 0.28822 0.29326 0.30429 0.30813 0.30943 0.32040 0.32133 0.32426 0.33188 0.33482 0.33688 0.33861 0.34477 0.34895 0.35981 0.36863 0.37308 0.38058 0.38210 0.38296 0.38940 0.39813 0.40147 0.40748 0.41369 0.41928 0.42222 0.43023 0.43737 0.44431 0.45284 0.45750 0.47357 0.48249 0.49351 0.50020 0.50400 0.50918 0.51597 0.52449 0.54639 0.55358 0.56586 0.57286 0.59731 0.61676 0.62406 0.64705 0.65268 0.66286 0.69213 0.72687 0.73353 0.75554 0.76032 0.77435 0.78221 0.79910 0.80577 0.82028 0.84240 0.85180 0.86620 0.86927 0.88259 0.89566 0.90450 0.91667 0.93232 0.93891 0.94751 0.95158 0.96328 0.97600 0.98105 0.98897 0.99462 1.00399 1.01196 1.02265 1.03253 1.04067 1.04466 1.06383 1.07797 1.08026 1.08595 1.09416 1.09903 1.10783 1.11510 1.12267 1.13119 1.14258 1.14982 1.16329 1.17668 1.18134 1.19991 1.20820 1.21505 1.22773 1.24014 1.24269 1.28364 1.30596 1.31972 1.37886 1.39961 1.40576 1.43946 1.46034 1.71531 1.73830 1.77053 1.80077 5.16562 5.20482 5.27945 7.46144 22.30206 22.45081 22.48575 22.49658 22.50446 22.53048 22.55870 22.57433 22.57848 22.60961 22.62495 22.62709 22.63598 22.65464 22.66182 22.67492 22.70536 22.77857 41.52752 41.53208 41.55394 41.55611 191.70331 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 S O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.139146 -0.274473 -0.263411 -0.280111 -0.300237 -0.369132 -0.551409 0.555871 -0.662003 -0.521566 -0.712762 -0.409781 0.200174 0.155432 -0.168008 -0.345762 -0.374753 -0.233459 -0.344757 -0.290197 -0.289989 -0.250445 -0.684703 0.262803 0.231828 0.205335 0.238953 0.207698 0.225780 0.270746 0.256825 0.267571 0.234460 0.204800 0.220204 0.247881 0.205748 0.204083 0.181930 0.190414 0.192928 0.194316 0.204318 0.222412 0.225329 0.205627 0.302139 0.230545 0.211781 0.217337 0.212545 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 S O O O O C C C C C C C C C C C C C C C C C C 0.139146 -0.274473 -0.263411 -0.280111 -0.300237 -0.106329 -0.114247 0.555871 0.010428 -0.250819 -0.188366 -0.175321 0.200174 0.155432 0.256997 -0.097881 0.035078 0.138885 0.042487 0.136533 0.140967 0.282238 -0.043040 0.00000 -5.50349250e-01 -1.15143311e-01 7.72180989e-01 3.02600046e+02 -1.30198830e+01 1.86861420e+02 8.52663530e+00 7.72833874e+00 1.86396491e+02 -9.0521 -6.6287 -2.9304 -0.0008 -0.0005 0.0011 6.4377 14.1280 26.0124 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.2248 13.9033 25.5545 30.4240 38.8410 44.3739 50.9244 60.9682 65.6449 82.3205 95.8797 102.6500 108.5579 145.8660 150.0401 159.6041 186.2533 205.2856 215.8942 221.0739 230.8746 243.3875 253.6797 275.6402 297.0438 308.5637 311.4901 340.0796 375.1802 382.7599 399.0098 417.9078 429.5371 449.1081 518.4670 539.8725 574.0835 593.9508 632.4566 674.1920 704.6356 714.4470 741.5000 749.9282 773.5360 775.8692 798.4859 805.0712 810.3678 827.0962 862.5724 869.6309 879.3229 891.0290 903.1330 910.4084 922.6164 927.8174 934.4195 964.2654 995.2574 1012.7342 1020.4638 1024.0885 1031.7729 1057.2923 1062.4322 1077.8618 1081.9458 1082.7909 1085.1493 1103.6230 1113.3421 1127.6257 1137.0380 1149.2355 1150.3072 1159.4417 1169.7952 1186.0761 1208.7425 1222.7207 1237.3581 1250.6829 1261.1654 1267.4872 1267.7370 1270.9598 1272.3311 1277.6196 1280.9271 1282.3124 1322.2084 1325.5231 1344.1865 1375.0712 1376.3070 1380.6516 1382.8557 1391.0569 1391.8336 1398.0465 1437.5938 1446.5317 1458.0733 1459.2280 1466.0741 1469.1394 1470.5567 1474.5600 1475.2735 1476.4540 1477.7603 1478.5224 1483.8365 1491.6644 1496.7848 1607.9848 1622.8905 2923.8740 2952.5934 2958.6760 2966.6434 2970.7682 2971.9392 2975.4176 2976.7431 2977.9189 2987.1335 3003.0185 3009.6883 3019.2999 3021.2192 3032.3724 3043.7404 3051.6235 3057.4215 3067.2207 3073.1855 3075.5673 3081.3475 3097.0297 3107.4982 3111.9695 3129.1783 3170.6564 3176.8887 4.2572 3.2531 2.5997 3.6601 5.2493 3.3762 6.5563 4.2335 3.3423 3.7526 2.5284 2.1989 2.3625 2.9869 2.6507 4.5895 3.9011 2.8676 1.5039 4.9473 1.1342 2.3750 3.9412 3.9662 3.4189 3.9001 2.4944 3.3560 4.5115 3.5206 3.5039 3.9203 2.9424 3.3094 5.1201 4.5606 3.6361 5.2744 4.9993 9.5007 5.6644 4.5397 1.0736 4.2354 1.2581 4.2854 1.2064 1.1388 1.5514 6.3842 1.6569 4.3674 1.8094 3.9842 1.8171 1.9573 2.8431 1.3524 1.1521 5.0927 1.3662 4.7048 6.2944 1.6294 4.3115 4.4572 3.4363 2.7319 2.1879 3.7451 1.4558 1.7798 2.2199 1.4721 1.6916 1.4407 1.1431 1.2629 1.1859 1.6743 1.3746 1.1906 1.2358 2.5200 1.5561 1.2520 1.3109 1.1735 1.1982 1.3097 1.1032 1.1408 1.4615 1.1968 1.4898 1.2463 1.3156 1.3093 1.3229 1.2025 1.2270 3.5797 4.3471 1.0951 1.0811 1.0849 1.0642 1.0910 1.0719 1.0716 1.0606 1.2416 1.0457 2.0086 1.0716 1.1014 1.1708 7.7161 8.1321 1.0562 1.0643 1.0572 1.0590 1.0647 1.0495 1.0367 1.0500 1.1036 1.0591 1.0593 1.1006 1.1057 1.0878 1.0583 1.0978 1.1043 1.0960 1.0975 1.1011 1.0994 1.1009 1.0992 1.1069 1.1150 1.0897 1.0932 1.0953 0.0000 0.0004 0.0010 0.0020 0.0047 0.0039 0.0100 0.0093 0.0085 0.0150 0.0137 0.0137 0.0164 0.0374 0.0352 0.0689 0.0797 0.0712 0.0413 0.1425 0.0356 0.0829 0.1494 0.1775 0.1777 0.2188 0.1426 0.2287 0.3742 0.3039 0.3287 0.4034 0.3199 0.3933 0.8109 0.7832 0.7060 1.0963 1.1782 2.5443 1.6570 1.3653 0.3478 1.4034 0.4435 1.5199 0.4532 0.4349 0.6003 2.5732 0.7263 1.9460 0.8243 1.8637 0.8732 0.9558 1.4259 0.6859 0.5927 2.7899 0.7973 2.8430 3.8619 1.0069 2.7043 2.9357 2.2853 1.8700 1.5090 2.5870 1.0100 1.2772 1.6212 1.1029 1.2886 1.1211 0.8912 1.0003 0.9562 1.3878 1.1833 1.0488 1.1148 2.3224 1.4582 1.1850 1.2413 1.1168 1.1428 1.2596 1.0664 1.1052 1.5054 1.2389 1.5860 1.3884 1.4682 1.4704 1.4905 1.3709 1.4005 4.1223 5.2933 1.3501 1.3541 1.3611 1.3477 1.3874 1.3658 1.3728 1.3600 1.5947 1.3454 2.5870 1.3901 1.4439 1.5454 11.7547 12.6193 5.3199 5.4669 5.4525 5.4914 5.5360 5.4614 5.4076 5.4820 5.7660 5.5678 5.6286 5.8736 5.9389 5.8504 5.7338 5.9922 6.0588 6.0360 6.0835 6.1271 6.1272 6.1585 6.2120 6.2978 6.3623 6.2866 6.4748 6.5131 0.2526 0.0973 0.8401 0.5090 0.5177 0.2879 1.0287 0.2817 0.1356 0.2293 0.4172 0.0922 2.0384 5.7356 14.6042 6.7574 6.0578 0.6277 0.1824 0.8553 0.0173 0.6042 0.0863 25.5828 0.5228 1.0409 1.4724 7.3947 1.0359 3.3822 2.9168 4.2958 6.1207 5.8970 3.9715 0.3563 1.3216 5.3244 11.0267 0.0743 13.6044 3.8895 8.4772 9.3068 3.3992 10.5396 5.0712 0.2754 41.9875 27.4192 14.4057 20.5519 2.7292 17.2692 5.0522 5.8186 2.9591 0.7108 0.6841 107.3303 22.0892 1.9040 186.3129 11.1497 41.6367 85.6323 13.4329 7.6915 5.1852 23.7479 5.6584 18.3552 1.5534 4.0349 1.3757 4.5308 2.0235 5.2841 0.9821 50.2264 1.5052 14.7275 8.5993 104.3603 63.8395 0.4254 9.5608 0.3915 0.3765 5.0785 2.2770 4.8050 1.8549 2.6444 0.4459 6.2193 15.2557 4.5240 5.8087 15.7216 6.4745 10.9357 38.9263 8.6740 2.2630 2.2186 19.7543 4.9002 0.7842 1.9096 10.5058 30.0442 11.2379 115.7072 10.3479 6.9647 15.0565 5.0450 0.2832 49.3495 13.4339 24.7606 29.0051 73.6217 2.9705 33.6999 79.6157 41.5508 43.5728 42.3451 4.1500 19.9271 5.6445 21.3620 9.1620 34.3011 4.9176 34.3742 93.6759 52.1946 64.7563 24.3561 11.8810 30.4570 11.4946 2.4102 4.2033 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.06 0.02 0.00 -0.02 0.04 0.07 0.08 0.05 -0.04 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