Gaussian 09 GINC-KIMIK2021 CBGUSER 000193113 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:19,17,15,13,12,10,14,11,9,16,8,7,18,6,5,20,2,1,3,4/CRV:16.3,20.1/rA:52OOOO1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s9;s8;s10;s11;s12;s13;s14;s15;s16;s17;s3s4s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s17;s17;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28804.inp" -scrdir="/scratch/" chk=000193113.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 000193113 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 16 16 16 16 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 1 1 1 1 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 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 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 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 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 43 6 44 20 52 20 6 7 21 8 22 9 23 24 11 25 26 10 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 17 39 40 18 41 42 19 45 46 20 47 48 49 50 51 1.4328 0.9766 1.4329 0.9765 1.3815 0.9932 1.207 1.5554 1.5327 1.1184 1.5324 1.1185 1.5343 1.1071 1.1066 1.5344 1.1066 1.1071 1.5335 1.1078 1.1099 1.5347 1.107 1.1072 1.5335 1.1097 1.1077 1.5347 1.1078 1.1077 1.5346 1.1071 1.1069 1.533 1.1074 1.1075 1.5352 1.1072 1.1072 1.5326 1.1087 1.1105 1.527 1.1076 1.1076 1.4977 1.1127 1.1133 1.096 1.0957 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A96 5 6 20 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 9 9 23 6 6 6 11 11 25 7 7 7 10 10 27 9 9 9 12 12 29 8 8 8 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 13 13 13 17 17 39 14 14 14 18 18 41 15 15 15 19 19 45 16 16 16 20 20 47 17 17 17 49 49 50 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 43 44 52 6 7 21 7 21 21 5 8 22 8 22 22 9 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 19 45 46 45 46 46 20 47 48 47 48 48 49 50 51 50 51 51 4 18 18 111.2504 111.255 112.8268 108.0798 111.4699 102.1083 114.483 108.655 111.2721 107.9515 111.5648 102.1325 114.481 108.6386 111.2971 110.9325 109.5953 110.4812 109.9108 109.7956 106.0076 110.9974 110.5067 109.6368 109.7492 109.8485 105.9793 111.6287 109.8711 109.3666 110.0439 110.326 105.418 111.2071 109.9846 109.9354 109.8394 109.8633 105.8733 111.631 109.4207 109.8917 110.2816 110.0056 105.4246 111.3924 109.8817 109.8692 109.9211 109.9632 105.6551 111.2664 109.9695 110.0221 109.8077 109.7752 105.858 111.108 109.8425 109.8005 110.049 110.0333 105.8755 111.507 109.9787 109.9888 109.7928 109.7748 105.6324 111.2067 110.226 110.3461 109.848 109.7009 105.3514 111.6688 109.8908 109.8823 109.6865 109.685 105.8619 111.2067 111.0046 110.7521 110.0474 108.7045 104.9228 111.6302 111.2057 111.635 107.3992 107.3302 107.407 119.3329 109.3305 131.3333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D140 43 43 43 44 44 44 52 52 1 1 1 7 7 7 21 21 21 1 1 1 6 6 6 21 21 21 2 2 2 5 5 5 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 45 45 45 46 46 46 16 16 47 47 48 48 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 6 6 6 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 6 7 21 5 8 22 4 18 2 8 22 2 8 22 2 8 22 9 23 24 9 23 24 9 23 24 11 25 26 11 25 26 11 25 26 10 27 28 10 27 28 10 27 28 13 31 32 13 31 32 13 31 32 12 29 30 12 29 30 12 29 30 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 19 45 46 19 45 46 19 45 46 20 47 48 20 47 48 20 47 48 49 50 51 49 50 51 49 50 51 3 4 3 4 3 4 -76.0299 50.6148 169.5027 -77.8032 48.8112 167.786 0.2861 -179.1225 -159.4983 75.6087 -49.4732 75.6313 -49.2617 -174.3436 -49.432 -174.3251 60.593 63.8272 -174.6252 -58.174 -173.1122 -51.5645 64.8867 -49.439 72.1086 -171.4402 64.0361 -57.9678 -174.4242 -173.0008 64.9953 -51.4611 -49.3311 -171.335 72.2086 -174.7063 62.926 -52.3315 63.9312 -58.4364 -173.6939 -52.306 -174.6736 70.0689 -174.7971 -52.4396 62.868 -52.3528 70.0048 -174.6876 63.7873 -173.8552 -58.5476 -179.6714 58.4263 -57.7725 -57.403 -179.3052 64.4959 58.5058 -63.3965 -179.5953 -179.7772 58.1634 -57.6729 -57.7906 -179.85 64.3136 58.282 -63.7774 -179.6138 -179.75 -57.8585 58.3635 58.3877 -179.7208 -63.4988 -57.4806 64.4109 -179.367 -179.867 58.1291 -57.9115 -57.8303 -179.8342 64.1252 58.0831 -63.9208 -179.9614 -179.8764 -57.8356 58.0986 58.1381 -179.8211 -63.8868 -57.8468 64.194 -179.8717 -179.5572 -57.4787 58.4683 -57.6735 64.405 -179.6481 58.6229 -179.2986 -63.3517 -179.9936 58.0522 -58.0472 57.8583 -64.0958 179.8047 -57.8452 -179.7993 64.1012 -176.1867 60.9356 -55.1982 61.5157 -61.3619 -177.4958 -53.8383 -176.716 67.1502 60.089 -179.9841 -60.044 -177.8393 -57.9124 62.0277 -61.971 57.9559 177.896 -158.9678 21.7187 -35.5414 145.1451 78.8494 -100.464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 312 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 52 52 52 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= 17020 NPrTT= 83952 LenC2= 11926 LenP2D= 36240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.34D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00238 0.00288 0.00301 0.00304 0.00309 0.00309 0.00316 0.00318 0.00324 0.00329 0.00340 0.00347 0.00372 0.00401 0.00409 0.01174 0.01934 0.03401 0.03423 0.03429 0.03436 0.03438 0.03455 0.03459 0.03482 0.03483 0.03506 0.03518 0.03627 0.03698 0.03797 0.04506 0.04595 0.04624 0.04767 0.04774 0.04780 0.04782 0.04784 0.04788 0.04798 0.04808 0.04810 0.04815 0.04922 0.05276 0.05483 0.05559 0.07780 0.07944 0.08273 0.08356 0.08368 0.08387 0.08394 0.08401 0.08403 0.08412 0.08418 0.08435 0.08447 0.09771 0.12122 0.12159 0.12202 0.12235 0.12250 0.12253 0.12262 0.12268 0.12275 0.12289 0.12292 0.13289 0.14879 0.15714 0.16000 0.16003 0.16012 0.16031 0.17545 0.17687 0.18790 0.20364 0.20978 0.21803 0.21846 0.21899 0.21903 0.21909 0.21910 0.21914 0.21917 0.21969 0.22016 0.23202 0.23930 0.25817 0.26738 0.28845 0.28959 0.29001 0.29004 0.29042 0.29062 0.29102 0.29134 0.29184 0.29284 0.29481 0.29576 0.30079 0.31724 0.31909 0.32251 0.32286 0.32555 0.32606 0.32631 0.32706 0.32737 0.32834 0.32839 0.32844 0.32853 0.32856 0.32862 0.32872 0.32881 0.32900 0.32900 0.32904 0.32909 0.32912 0.32918 0.32925 0.32968 0.33081 0.33360 0.34124 0.34135 0.34608 0.35787 0.40592 0.47157 0.49005 0.51724 0.52071 0.92405 RFO step: Lambda=-3.81088116D-08. 1 2 3 0.00106797 0.00000122 0.00000000 0.00000091 0.00000020 0.00000020 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 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 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0.00047 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00004 0.00004 0.00005 0.00007 0.00004 0.00005 0.00009 0.00007 0.00008 0.00006 0.00004 0.00005 0.00041 0.00036 0.00039 0.00039 0.00034 0.00037 0.00041 0.00037 0.00040 0.00009 0.00005 0.00012 0.00010 0.00006 0.00013 0.00011 0.00007 0.00014 -0.00009 -0.00004 -0.00008 -0.00008 -0.00004 -0.00007 -0.00008 -0.00003 -0.00007 0.00023 0.00028 0.00013 0.00025 0.00030 0.00014 0.00023 0.00028 0.00013 0.00010 0.00007 0.00009 0.00008 0.00005 0.00007 0.00008 0.00005 0.00007 -0.00040 -0.00039 -0.00016 -0.00045 -0.00044 -0.00021 -0.00036 -0.00035 -0.00012 -0.00008 -0.00010 -0.00009 -0.00005 -0.00007 -0.00006 -0.00007 -0.00009 -0.00008 -0.00309 -0.00303 -0.00309 -0.00303 -0.00346 -0.00340 2.79758 1.87468 2.79820 1.87476 2.65890 1.88207 2.36225 2.94042 2.91716 2.08776 2.91672 2.08787 2.91900 2.09994 2.09994 2.91951 2.09973 2.10030 2.91881 2.09677 2.09351 2.91998 2.09879 2.09900 2.91898 2.09386 2.09684 2.91999 2.09721 2.09698 2.92035 2.09909 2.09902 2.91828 2.09849 2.09852 2.92102 2.09797 2.09785 2.91089 2.09161 2.09172 2.91780 2.09650 2.09651 2.86449 2.09403 2.09358 2.09086 2.08934 2.09096 1.89089 1.89122 1.90233 1.92273 1.93955 1.80540 2.00327 1.87009 1.91093 1.92074 1.93912 1.80559 2.00472 1.87060 1.91113 1.97015 1.90831 1.91373 1.89789 1.91183 1.85853 1.96884 1.91294 1.91056 1.91095 1.89917 1.85803 1.97295 1.90302 1.90161 1.90847 1.91759 1.85652 1.97515 1.90775 1.91057 1.90630 1.90590 1.85425 1.97602 1.90033 1.90338 1.91536 1.90892 1.85594 1.97598 1.90725 1.90775 1.90684 1.90813 1.85391 1.97442 1.91212 1.90800 1.90664 1.90475 1.85402 1.97061 1.90552 1.90483 1.91228 1.91187 1.85515 1.97926 1.90724 1.90840 1.90543 1.90604 1.85325 1.95734 1.91848 1.91751 1.90921 1.90872 1.84944 1.97168 1.90511 1.90574 1.91164 1.91153 1.85444 1.97738 1.93878 1.93949 1.88034 1.88089 1.84045 1.93694 1.94687 1.93729 1.88131 1.87758 1.88103 2.12304 1.93609 2.22405 -1.24783 0.99243 3.04132 -1.27240 0.96790 3.01693 -0.00050 3.14081 -2.86919 1.21022 -0.91720 1.20912 -0.99467 -3.12208 -0.91673 -3.12051 1.03526 1.14136 -3.02687 -0.99531 -2.94564 -0.83069 1.20088 -0.84216 1.27279 -2.97883 1.13611 -0.99796 -3.02977 -2.95279 1.19632 -0.83549 -0.84752 -2.98159 1.26978 -3.06410 1.09253 -0.92690 1.09823 -1.02833 -3.04775 -0.92637 -3.05293 1.21083 -3.04377 -0.90827 1.10996 -0.90858 1.22692 -3.03804 1.11566 -3.03203 -1.01379 -3.11633 1.03819 -0.98614 -0.99284 -3.12150 1.13735 1.03860 -1.09006 -3.11439 -3.13820 1.01543 -1.00662 -1.00872 -3.13827 1.12286 1.01218 -1.11737 -3.13942 -3.13112 -0.99935 1.02571 1.02496 -3.12646 -1.10140 -1.00476 1.12701 -3.13112 -3.13384 1.01772 -1.00323 -1.00406 -3.13569 1.12655 1.01798 -1.11365 -3.13460 -3.12825 -0.99828 1.02334 1.02010 -3.13311 -1.11150 -1.00007 1.12990 -3.13167 3.13853 -1.01673 1.01191 -1.01683 1.11110 3.13974 1.01188 3.13980 -1.11474 3.14146 1.01020 -1.01017 1.01048 -1.12077 -3.14115 -1.00882 -3.14007 1.12274 3.14024 1.02088 -1.02234 1.00703 -1.11233 3.12764 -1.01131 -3.13067 1.10930 1.04205 3.14018 -1.04499 -3.11355 -1.01542 1.08260 -1.08625 1.01188 3.10990 3.12760 -0.01430 -1.00372 2.13757 0.97443 -2.16747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.008425 0.001068 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.125688e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 43 6 44 20 52 20 6 7 21 8 22 9 23 24 11 25 26 10 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 17 39 40 18 41 42 19 45 46 20 47 48 49 50 51 1.4804 0.992 1.4807 0.9921 1.4071 0.996 1.2501 1.556 1.5437 1.1048 1.5435 1.1049 1.5447 1.1112 1.1112 1.5449 1.1111 1.1114 1.5446 1.1096 1.1078 1.5452 1.1106 1.1107 1.5447 1.108 1.1096 1.5452 1.1098 1.1097 1.5454 1.1108 1.1108 1.5443 1.1105 1.1105 1.5457 1.1102 1.1101 1.5404 1.1068 1.1069 1.544 1.1094 1.1094 1.5158 1.1081 1.1079 1.1064 1.1056 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A96 5 6 20 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 9 9 23 6 6 6 11 11 25 7 7 7 10 10 27 9 9 9 12 12 29 8 8 8 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 13 13 13 17 17 39 14 14 14 18 18 41 15 15 15 19 19 45 16 16 16 20 20 47 17 17 17 49 49 50 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 43 44 52 6 7 21 7 21 21 5 8 22 8 22 22 9 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 19 45 46 45 46 46 20 47 48 47 48 48 49 50 51 50 51 51 4 18 18 108.3429 108.3605 108.9804 110.1688 111.129 103.4445 114.7738 107.1477 109.4867 110.0505 111.1052 103.4526 114.8587 107.1806 109.4987 112.8806 109.3343 109.6514 108.7371 109.5401 106.4913 112.8113 109.6032 109.4688 109.4856 108.8101 106.4594 113.0419 109.0347 108.9555 109.3467 109.8703 106.3697 113.1651 109.3055 109.4685 109.2248 109.2007 106.2413 113.2119 108.883 109.0573 109.7423 109.3751 106.3375 113.2173 109.2768 109.3063 109.2519 109.3276 106.2218 113.1296 109.5541 109.3191 109.2439 109.1321 106.2278 112.9041 109.1798 109.1409 109.5644 109.5412 106.2938 113.4013 109.2776 109.3446 109.1717 109.2083 106.184 112.1527 109.9175 109.8642 109.386 109.3547 105.9748 112.9682 109.1547 109.191 109.5281 109.5232 106.2528 113.2907 111.0848 111.111 107.738 107.767 105.4674 110.9778 111.5473 110.9971 107.7924 107.5778 107.7759 121.6318 110.9451 127.4232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 43 43 43 44 44 44 52 52 1 1 1 7 7 7 21 21 21 1 1 1 6 6 6 21 21 21 2 2 2 5 5 5 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 45 45 45 46 46 46 16 16 47 47 48 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 5 5 5 6 6 6 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 6 7 21 5 8 22 4 18 2 8 22 2 8 22 2 8 22 9 23 24 9 23 24 9 23 24 11 25 26 11 25 26 11 25 26 10 27 28 10 27 28 10 27 28 13 31 32 13 31 32 13 31 32 12 29 30 12 29 30 12 29 30 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 19 45 46 19 45 46 19 45 46 20 47 48 20 47 48 20 47 48 49 50 51 49 50 51 49 50 51 3 4 3 4 3 -71.4123 56.9427 174.3356 -72.8992 55.457 172.8573 -0.0293 179.9509 -164.3839 69.3491 -52.5413 69.2845 -56.9825 -178.8729 -52.5111 -178.778 59.3315 65.413 -173.4175 -57.0112 -168.7519 -47.5825 68.8239 -48.2373 72.9321 -170.6615 65.0696 -57.2019 -173.6193 -169.2086 68.5199 -47.8975 -48.5842 -170.8557 72.7269 -175.5732 62.5852 -53.1191 62.9189 -58.9227 -174.6269 -53.0867 -174.9283 69.3675 -174.4205 -52.0676 63.571 -52.083 70.2699 -174.0915 63.8953 -173.7518 -58.1132 -178.5527 59.4838 -56.5021 -56.8865 -178.85 65.1641 59.5051 -62.4584 -178.4443 -179.8095 58.1776 -57.678 -57.8008 -179.8138 64.3307 57.9903 -64.0227 -179.8782 -179.4232 -57.2792 58.7465 58.7037 -179.1523 -63.1266 -57.5925 64.5515 -179.4228 -179.561 58.3081 -57.4876 -57.5341 -179.665 64.5393 58.3194 -63.8115 -179.6072 -179.2304 -57.1945 58.6375 58.4522 -179.5118 -63.6798 -57.2953 64.7406 -179.4273 179.8114 -58.2705 57.9708 -58.2739 63.6442 179.8855 57.9632 179.8814 -63.8774 179.9864 57.8766 -57.884 57.8915 -64.2183 -179.9789 -57.8058 -179.9156 64.3238 179.9456 58.5147 -58.5664 57.7245 -63.7064 179.2126 -57.9231 -179.354 63.5649 59.7095 179.9245 -59.8681 -178.3904 -58.1754 62.032 -62.2336 57.9815 178.1888 179.3757 -0.6455 -57.3319 122.6469 56.0289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 1 0.8261 -4.3696 -0.5921 4.4862 -135.6006 -141.2728 -124.0679 3.0825 2.7212 -2.2366 -1.9535 -7.6257 9.5792 3.0825 2.7212 -2.2366 -85.8189 -96.4920 4.2084 -70.5647 -148.8709 21.7130 -37.7425 -37.4182 2.8823 11.6858 -23131.7165 -2215.7039 -428.9575 392.3987 34.7123 -1086.5423 -101.7063 0.4526 -126.0471 -4259.2299 -3892.0087 -480.7243 -13.3326 27.0695 -305.9018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:19,17,15,13,12,10,14,11,9,16,8,7,18,6,5,20,2,1,3,4/CRV:16.3,20.1/rA:52OOOO1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s9;s8;s10;s11;s12;s13;s14;s15;s16;s17;s3s4s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s17;s17;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6642174 0.0525278 0.0499721 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= 236 237 237 237 237 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 17020 NPrTT= 83952 LenC2= 11745 LenP2D= 35711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.35D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 236 237 237 237 237 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -927.978674375005 -928.196728230260 -0.218053855256 -928.466198565911 -0.269470335651 -927.423932916093 1.042265649818 -928.459961468825 -1.036028552732 -928.577417596981 -0.117456128155 -928.577637714149 -0.000220117168 -928.578047979087 -0.000410264938 -928.578074624416 -0.000026645329 -928.577958893241 0.000115731175 -928.577959220730 -0.000000327489 -928.577959175376 0.000000045354 -928.577959298052 -0.000000122676 -928.577959315124 -0.000000017072 -928.577959315623 -0.000000000499 -928.577959315662 -0.000000000039 -928.577959315643 0.000000000019 -928.577959316 17 9.246037542845e+02 -5.104658610273e+03 1.782200980510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353280. IVT= 230910 IEndB= 230910 NGot= 939524096 MDV= 327475497 LenX= 327475497 LenY= 327405360 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.25000556e-01 -1.71911530e+00 -2.32949924e-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 8 8 8 8 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 1 1 1 1 -0.008405598 0.010972720 0.027930287 0.010108383 0.017048930 -0.023992930 -0.006061433 -0.031128888 0.000597179 -0.022730821 0.066897810 0.004935079 0.009943847 0.007512756 -0.007335127 -0.009200512 0.006563858 0.009343368 -0.000654734 0.006453196 -0.002384576 0.001442815 0.005492723 0.003928896 0.001432475 -0.002265961 0.000196521 -0.001849158 0.005550471 0.002227902 -0.001607022 -0.002257463 -0.000568182 0.001957946 -0.004436734 -0.002360437 0.002636190 0.005699418 -0.000734302 -0.002883353 0.003902850 0.002655050 -0.001575653 -0.005477935 0.001053624 -0.000649151 0.001780374 -0.002903186 0.001084455 0.000100836 -0.000193260 0.010119377 0.000101924 0.000309903 0.004163833 -0.004636846 -0.000048858 0.014190210 -0.050399621 -0.004837975 0.004403476 -0.008647991 -0.004439086 -0.005465917 -0.008885839 0.002001580 -0.001132696 0.000246599 -0.002402675 0.000852056 -0.001339657 0.002451645 -0.001072311 -0.000473258 -0.002612762 0.000943773 -0.000578136 0.002488752 0.000120770 0.000033579 -0.001899011 0.000579689 -0.001539478 -0.000967660 0.000373407 -0.001102573 0.001941654 -0.000348354 0.000503375 -0.002009490 -0.000755526 -0.001492030 0.000311084 -0.000138397 -0.000420094 0.001851154 -0.000117259 0.000173259 -0.001637744 0.000365553 -0.001090330 0.001236235 0.000311042 -0.000163396 0.002196067 -0.000529429 -0.000523681 -0.002205718 0.000566561 -0.000858153 0.001713867 -0.000263554 0.000833904 -0.001750147 -0.000427541 -0.000351828 -0.002007888 0.000278368 0.000202685 0.002051707 0.000657635 -0.001330426 -0.000276907 0.000975395 -0.002291781 0.000051588 0.003103909 -0.011431428 0.003719005 -0.004090946 -0.009469414 -0.006824707 -0.001012268 0.000235930 -0.001164377 -0.000516657 0.000529815 0.001302167 -0.004167408 0.004000492 -0.001347300 -0.001679670 0.002238806 0.002045567 0.002176956 0.004195372 0.004849989 0.003926133 -0.005902000 0.000123677 0.000353222 0.002688516 -0.006232923 0.000267892 0.004534746 -0.000376321 0.066897810 0.008927497 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -928.591466087836 -928.591727691890 -0.000261604054 -928.591729320032 -0.000001628142 -928.591792681697 -0.000063361666 -928.591781394732 0.000011286966 -928.591793302699 -0.000011907968 -928.591793945994 -0.000000643295 -928.591793976791 -0.000000030797 -928.591793977176 -0.000000000385 -928.591793977254 -0.000000000078 -928.591793977237 0.000000000017 -928.591793977 11 9.238149589602e+02 -5.061695993893e+03 1.761165951694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353280. IVT= 230910 IEndB= 230910 NGot= 939524096 MDV= 327475497 LenX= 327475497 LenY= 327405360 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810559 -18.768927 -18.759510 -18.759504 -10.039452 -9.947258 -9.947183 -9.919004 -9.902203 -9.901812 -9.898297 -9.895478 -9.892746 -9.891417 -9.891309 -9.889839 -9.889578 -9.888511 -9.886413 -9.879315 -1.016590 -0.936798 -0.931608 -0.920664 -0.741215 -0.731929 -0.724850 -0.706007 -0.692343 -0.666300 -0.645099 -0.618549 -0.588797 -0.571229 -0.544466 -0.530049 -0.520717 -0.518818 -0.515899 -0.511512 -0.445814 -0.442326 -0.441259 -0.435532 -0.429048 -0.423010 -0.411819 -0.408568 -0.402654 -0.394768 -0.381617 -0.376367 -0.372151 -0.369316 -0.356130 -0.353062 -0.346099 -0.340052 -0.335208 -0.333551 -0.326493 -0.322498 -0.308915 -0.306684 -0.304608 -0.300015 -0.288780 -0.286026 -0.284330 -0.281611 -0.280420 -0.278667 -0.276349 -0.274083 -0.272400 -0.270249 -0.264271 -0.238081 -0.234530 -0.206823 -0.052123 0.031376 0.036339 0.037469 0.076932 0.079312 0.082105 0.084521 0.088258 0.093189 0.100352 0.106518 0.111417 0.118274 0.120979 0.130687 0.134022 0.138837 0.140259 0.143918 0.148641 0.150982 0.152100 0.154948 0.163434 0.165090 0.168150 0.174551 0.177744 0.179163 0.181620 0.185559 0.186167 0.191376 0.193757 0.197806 0.198662 0.205860 0.207047 0.214405 0.221794 0.225819 0.226161 0.228570 0.232554 0.240001 0.243637 0.245654 0.250321 0.258853 0.266837 0.271603 0.274257 0.275681 0.280595 0.291349 0.300314 0.303415 0.305156 0.309076 0.312026 0.322609 0.328514 0.333245 0.343997 0.347343 0.358134 0.362619 0.366580 0.369539 0.381497 0.384004 0.387762 0.403423 0.405730 0.413211 0.427842 0.434185 0.438274 0.439329 0.446274 0.453295 0.467331 0.470490 0.480720 0.485745 0.494138 0.499534 0.500250 0.506949 0.520355 0.522849 0.528639 0.548940 0.558184 0.568765 0.585073 0.610134 0.639825 0.649729 0.665564 0.689084 0.702407 0.734167 0.750374 0.778465 0.790299 0.803401 0.819346 0.836126 0.842525 0.851643 0.866840 0.875247 0.883771 0.887001 0.906282 0.917856 0.934728 0.944560 0.956673 0.969103 0.975085 0.982019 0.985993 0.995473 1.007363 1.009024 1.019468 1.026214 1.033667 1.037677 1.056434 1.068804 1.081460 1.086049 1.090000 1.106739 1.118210 1.127117 1.139982 1.149702 1.155124 1.163736 1.165369 1.178092 1.182977 1.188280 1.210435 1.218961 1.225573 1.257874 1.269439 1.295065 1.314913 1.362602 1.398800 1.447951 1.519126 1.541180 1.564192 1.648814 1.677036 1.710947 22.388721 22.467603 22.517635 22.541216 22.567230 22.583526 22.603347 22.620348 22.638140 22.651353 22.663398 22.671840 22.679540 22.686410 22.689382 22.694152 41.451184 41.496345 41.519946 41.520536 29.116237 29.117230 29.118393 29.118690 15.957866 15.960057 15.958305 15.955912 15.956928 15.956957 15.958029 15.958095 15.958170 15.957964 15.957660 15.957930 15.957943 15.958941 15.958261 15.957715 2.510607 2.858721 2.449257 2.587242 1.361650 1.407643 1.395020 1.453743 1.432032 1.494288 1.470674 1.514067 1.564627 1.478277 1.629483 1.435812 1.485112 1.204584 1.369496 1.247013 1.568196 1.357311 1.193416 1.199017 0.944846 1.121628 2.197425 1.066081 1.105237 1.189189 1.239092 1.122295 1.196362 1.188130 1.361961 1.363249 1.465884 1.282098 1.451349 1.615589 1.350446 1.429912 1.173956 1.231074 1.222641 1.261568 1.241852 1.151408 1.206729 1.184694 1.312807 1.390699 2.179901 1.080281 1.856572 1.642600 1.669896 2.226548 2.432161 2.286746 2.265023 1.341521 1.715046 1.567440 1.086374 1.170875 1.238684 1.212098 1.057210 1.106305 1.104603 1.068760 1.110728 1.217062 1.030858 1.450471 1.353882 1.228597 1.701272 1.454974 1.162304 1.247200 1.248537 1.134413 1.402538 1.445793 1.321716 1.189953 1.578303 1.003099 1.241598 1.244232 1.155072 1.222120 1.249211 1.190924 1.335934 1.480761 1.452752 1.394834 1.557724 1.489679 1.422939 1.564503 1.627511 1.523565 1.659510 1.608216 1.591422 1.549038 1.563300 1.673200 1.340671 1.451591 1.553672 1.658891 1.053385 1.384944 1.228251 1.231507 1.512199 1.411933 1.711532 1.405161 1.712778 1.711322 1.763965 1.688527 1.555367 1.545627 1.521069 1.962769 1.866124 1.788088 2.231643 1.786694 2.079114 2.124947 1.950073 2.019434 2.159041 2.085024 1.736663 2.453687 1.833467 2.556574 2.619656 1.968884 2.903941 2.616639 2.124459 1.622667 1.659465 2.122321 1.808460 2.100165 1.776091 2.597173 2.076641 2.610389 2.362630 2.265520 2.261211 2.369735 2.307488 2.784429 2.598202 2.586118 2.336288 2.766708 2.934068 3.022346 2.774344 3.017528 3.137176 2.946041 2.981475 2.911002 2.971851 3.024500 3.061922 3.104498 2.927393 2.974555 2.596128 2.710828 2.859146 3.086959 2.978452 2.944993 2.885999 2.564751 2.803845 2.528459 2.646469 2.600033 2.635660 2.614517 2.685167 2.604518 2.663967 2.588477 2.589596 2.596729 2.599502 2.593262 2.663999 2.573804 2.699289 2.710597 2.661547 2.825762 2.735541 2.866199 2.800214 2.828369 2.796624 2.879553 2.838786 3.076275 4.591618 4.858560 5.153422 4.958635 57.405056 57.417383 57.417082 57.417482 57.416053 57.413722 57.410074 57.405095 57.398010 57.390337 57.382116 57.377616 57.376835 57.375054 57.371642 57.375103 105.854751 105.851291 105.846801 105.843672 9.238149589602D+02 PT5057.800S 2017-10-22T22:09:57.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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|52 H 1S|2S 1.13228 0.85953 0.94283 0.89275 1.34062 1.11600 1.00969 0.53448 0.32312 0.26909 1.13228 0.85953 0.94285 0.89255 1.32824 1.16131 0.97673 0.52427 0.38765 0.21544 1.13232 0.85943 0.95108 0.87506 1.03860 1.16642 1.25980 0.24620 0.37960 0.51450 1.13245 0.85923 0.97488 0.82779 1.23703 1.15258 1.02282 0.36067 0.27593 0.36028 1.17445 0.81396 0.74192 0.57353 0.90459 0.93867 0.70311 0.05034 0.18873 0.02066 1.17445 0.81396 0.74184 0.57423 0.90909 0.91169 0.72592 0.06943 0.15369 0.03716 1.17427 0.81415 0.72375 0.62133 0.88099 0.88664 0.90635 0.08831 0.14249 0.26067 1.17427 0.81415 0.72389 0.62085 0.88393 0.88017 0.90992 0.09804 0.11285 0.28065 1.17427 0.81418 0.72110 0.62492 0.85669 0.88729 0.92175 0.04794 0.12824 0.19597 1.17429 0.81420 0.72349 0.61319 0.87093 0.88375 0.90761 0.07036 0.14332 0.19456 1.17427 0.81418 0.72129 0.62390 0.85761 0.88299 0.92481 0.05832 0.10356 0.20876 1.17428 0.81420 0.72366 0.61508 0.86814 0.88339 0.91084 0.06334 0.13364 0.20408 1.17429 0.81420 0.72398 0.61152 0.87401 0.87608 0.91212 0.07590 0.12444 0.19656 1.17428 0.81421 0.72340 0.61487 0.86766 0.88707 0.90853 0.05719 0.14000 0.18918 1.17430 0.81422 0.72537 0.60565 0.86864 0.87713 0.91447 0.06920 0.10707 0.20253 1.17427 0.81425 0.72261 0.61921 0.86781 0.88065 0.91778 0.06803 0.11288 0.21094 1.17429 0.81427 0.72474 0.59954 0.86770 0.87777 0.91485 0.05584 0.13621 0.19492 1.17422 0.81419 0.72580 0.63575 0.85009 0.91942 0.92676 0.07794 0.15329 0.21559 1.17423 0.81433 0.72642 0.67314 0.87679 0.92173 0.92051 0.14064 0.22977 0.23179 1.17463 0.81389 0.81085 0.21749 0.92263 0.81122 0.72078 0.11805 0.06921 0.17644 0.51177 0.24614 0.51177 0.24640 0.51443 0.29067 0.51580 0.26418 0.51575 0.26421 0.51449 0.29169 0.51428 0.28053 0.51090 0.26977 0.51566 0.28777 0.51559 0.28904 0.51105 0.27206 0.51428 0.28236 0.51441 0.28182 0.51453 0.28268 0.51541 0.29309 0.51547 0.29185 0.51519 0.28883 0.51495 0.28944 0.51468 0.29086 0.51470 0.29100 0.51284 0.27327 0.51036 0.26231 0.49698 0.17984 0.49695 0.17936 0.51516 0.28910 0.51508 0.28852 0.50444 0.24354 0.50390 0.24770 0.51501 0.27094 0.51568 0.26593 0.51502 0.27110 0.47356 0.15420 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 O O O O 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 H H H H -0.420399 -0.420858 -0.423005 -0.203675 -0.109963 -0.111456 -0.498972 -0.498727 -0.372351 -0.395699 -0.369689 -0.390654 -0.383107 -0.376384 -0.358581 -0.388431 -0.360131 -0.493055 -0.709366 0.164799 0.242083 0.241833 0.194906 0.220018 0.220047 0.193819 0.205189 0.219334 0.196576 0.195365 0.216890 0.203357 0.203765 0.202793 0.191507 0.192678 0.195986 0.195611 0.194464 0.194298 0.213892 0.227323 0.323174 0.323693 0.195746 0.196394 0.252017 0.248396 0.214052 0.218395 0.213872 0.372233 0.00000 -9.94726 -9.94718 -9.91900 -9.90220 -9.90181 -9.89830 -9.89548 -9.89275 -9.89142 -9.89131 -9.88984 -9.88958 -9.88851 -9.88641 -9.87932 -1.01659 -0.93680 -0.93161 -0.92066 -0.74122 -0.73193 -0.72485 -0.70601 -0.69234 -0.66630 -0.64510 -0.61855 -0.58880 -0.57123 -0.54447 -0.53005 -0.52072 -0.51882 -0.51590 -0.51151 -0.44581 -0.44233 -0.44126 -0.43553 -0.42905 -0.42301 -0.41182 -0.40857 -0.40265 -0.39477 -0.38162 -0.37637 -0.37215 -0.36932 -0.35613 -0.35306 -0.34610 -0.34005 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0.66556 0.68908 0.70241 0.73417 0.75037 0.77847 0.79030 0.80340 0.81935 0.83613 0.84252 0.85164 0.86684 0.87525 0.88377 0.88700 0.90628 0.91786 0.93473 0.94456 0.95667 0.96910 0.97509 0.98202 0.98599 0.99547 1.00736 1.00902 1.01947 1.02621 1.03367 1.03768 1.05643 1.06880 1.08146 1.08605 1.09000 1.10674 1.11821 1.12712 1.13998 1.14970 1.15512 1.16374 1.16537 1.17809 1.18298 1.18828 1.21043 1.21896 1.22557 1.25787 1.26944 1.29507 1.31491 1.36260 1.39880 1.44795 1.51913 1.54118 1.56419 1.64881 1.67704 1.71095 22.38872 22.46760 22.51764 22.54122 22.56723 22.58353 22.60335 22.62035 22.63814 22.65135 22.66340 22.67184 22.67954 22.68641 22.68938 22.69415 41.45118 41.49635 41.51995 41.52054 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81056 -18.76893 -18.75951 -18.75950 -10.03945 -9.94726 -9.94718 -9.91900 -9.90220 -9.90181 -9.89830 -9.89548 -9.89275 -9.89142 -9.89131 -9.88984 -9.88958 -9.88851 -9.88641 -9.87932 -1.01659 -0.93680 -0.93161 -0.92066 -0.74122 -0.73193 -0.72485 -0.70601 -0.69234 -0.66630 -0.64510 -0.61855 -0.58880 -0.57123 -0.54447 -0.53005 -0.52072 -0.51882 -0.51590 -0.51151 -0.44581 -0.44233 -0.44126 -0.43553 -0.42905 -0.42301 -0.41182 -0.40857 -0.40265 -0.39477 -0.38162 -0.37637 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-0.00027 0.00149 0.00404 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 52 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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|52 H 1S|2S 1.13238 0.85944 0.94829 0.91231 1.32376 1.10996 0.99532 0.52578 0.32893 0.29421 1.13238 0.85944 0.94828 0.91226 1.30774 1.14807 0.97315 0.51227 0.37988 0.25730 1.13238 0.85936 0.95495 0.89075 1.02249 1.16787 1.25070 0.23354 0.40713 0.49896 1.13255 0.85916 0.97820 0.85296 1.26077 1.09112 1.02192 0.39527 0.29278 0.34557 1.17449 0.81395 0.74026 0.58824 0.90005 0.94152 0.68951 0.05172 0.18810 0.02228 1.17449 0.81395 0.74023 0.58854 0.90555 0.92189 0.70369 0.06842 0.16082 0.03417 1.17430 0.81416 0.72346 0.62552 0.87413 0.88422 0.90218 0.08726 0.14872 0.24016 1.17430 0.81417 0.72358 0.62531 0.87731 0.87738 0.90583 0.09736 0.12183 0.25723 1.17429 0.81419 0.72163 0.62818 0.84986 0.88465 0.92337 0.04556 0.12866 0.19524 1.17431 0.81421 0.72303 0.62071 0.86363 0.88127 0.90658 0.06766 0.14460 0.18699 1.17429 0.81420 0.72175 0.62731 0.85106 0.88026 0.92611 0.05419 0.11083 0.20177 1.17430 0.81422 0.72330 0.62145 0.86066 0.88130 0.91128 0.06129 0.13638 0.20134 1.17431 0.81422 0.72349 0.61928 0.86746 0.87337 0.91032 0.07402 0.12897 0.18738 1.17430 0.81422 0.72275 0.62266 0.86054 0.88411 0.90823 0.05591 0.14101 0.18475 1.17432 0.81424 0.72495 0.61207 0.86185 0.87533 0.91298 0.06664 0.11269 0.19739 1.17428 0.81426 0.72317 0.62030 0.85958 0.87832 0.92349 0.06366 0.11417 0.20522 1.17431 0.81428 0.72437 0.60748 0.85990 0.87510 0.91369 0.05604 0.13955 0.19208 1.17424 0.81419 0.72690 0.63568 0.84217 0.91685 0.92961 0.07513 0.15814 0.21497 1.17426 0.81436 0.72496 0.68446 0.86865 0.91581 0.91443 0.14211 0.22710 0.22953 1.17473 0.81392 0.81081 0.24947 0.90365 0.78037 0.72344 0.12256 0.08176 0.16831 0.51651 0.23908 0.51649 0.23896 0.51294 0.30399 0.51359 0.27117 0.51365 0.27201 0.51289 0.30390 0.51333 0.28906 0.51145 0.26750 0.51391 0.29420 0.51396 0.29770 0.51133 0.27062 0.51330 0.29053 0.51343 0.28838 0.51343 0.28668 0.51376 0.30062 0.51365 0.29928 0.51371 0.29532 0.51370 0.29569 0.51332 0.29632 0.51339 0.29662 0.51214 0.26872 0.51218 0.26954 0.49116 0.18732 0.49114 0.18712 0.51419 0.29195 0.51418 0.29145 0.50591 0.24216 0.50600 0.24200 0.51088 0.27859 0.51137 0.27325 0.51086 0.27864 0.47349 0.15107 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 O O O O 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 H H H H -0.430372 -0.430780 -0.418127 -0.230297 -0.110111 -0.111763 -0.474113 -0.474288 -0.365648 -0.383000 -0.361764 -0.385523 -0.372824 -0.368475 -0.352449 -0.376458 -0.356784 -0.487880 -0.695692 0.170994 0.244410 0.244556 0.183064 0.215240 0.214348 0.183210 0.197613 0.221046 0.191894 0.188344 0.218050 0.196173 0.198191 0.199892 0.185617 0.187065 0.190970 0.190616 0.190360 0.189989 0.219142 0.218284 0.321514 0.321745 0.193855 0.194374 0.251930 0.252002 0.210533 0.215387 0.210498 0.375442 0.00000 3.06567807e-01 -1.65345205e+00 -3.62322155e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7792 -4.2027 -0.9209 4.3724 -133.7328 -139.6074 -126.8916 2.6137 8.7757 -2.8151 -0.3222 -6.1968 6.5190 2.6137 8.7757 -2.8151 -93.9485 -88.2726 4.3708 -65.3349 -141.4448 -26.9100 -29.7912 -39.0629 8.6774 23.3967 -23973.7666 -2044.8726 -478.4813 284.2341 589.8304 -1066.2736 -118.2568 11.3693 -129.8224 -4434.9917 -4194.0438 -482.5907 -63.4114 -3.4027 -342.7450 0 -928.591794 3.927E-9 1.452E-5 -0.2395438,-4.6071633,4.8467071,1.9432273,6.5245213,-2.092962 C01 [X(C16H32O4)] 0.3065678 -1.6534521 -0.3623222 @ 0.000016357 0.000020645 0.000007254 0.000013445 0.000006412 -0.000022663 0.000014398 0.000009344 0.000008078 0.000029332 -0.000042212 -0.000027509 0.000000164 -0.000010171 -0.000015020 -0.000002326 0.000003852 0.000010765 -0.000013489 0.000021252 0.000007363 0.000017323 0.000006077 -0.000001399 0.000000463 -0.000004892 -0.000007380 0.000003584 0.000010699 0.000005274 -0.000000246 -0.000010031 0.000002500 -0.000000879 -0.000003812 -0.000005244 -0.000006469 0.000014970 -0.000000666 -0.000016464 -0.000002025 0.000008948 0.000005461 -0.000007650 0.000004202 -0.000024499 -0.000021304 -0.000029935 0.000008571 0.000010540 -0.000000206 0.000065718 0.000028796 0.000030530 -0.000013265 -0.000001007 0.000006022 -0.000079862 0.000062301 0.000050060 -0.000000520 -0.000002986 -0.000006467 -0.000008149 -0.000000493 -0.000005069 0.000004583 -0.000009777 -0.000009689 0.000005579 -0.000004436 -0.000002630 -0.000005054 -0.000005207 0.000001238 -0.000009056 0.000002784 -0.000000399 0.000000306 -0.000001275 -0.000007401 0.000001712 0.000001178 -0.000000571 -0.000001140 -0.000002935 0.000003408 0.000000336 -0.000002862 -0.000004103 -0.000004567 0.000000205 -0.000007577 0.000001554 -0.000000143 0.000000724 0.000000570 -0.000000481 -0.000002411 0.000000384 0.000002374 -0.000001520 0.000001785 -0.000001571 0.000003657 -0.000000879 -0.000002329 0.000001954 0.000005151 -0.000004629 0.000003398 0.000003685 -0.000002565 -0.000004311 -0.000002203 0.000000541 -0.000000891 0.000000012 0.000003921 0.000002946 -0.000001211 0.000014853 -0.000001944 0.000002280 -0.000005573 0.000016307 -0.000013477 -0.000005903 -0.000006407 -0.000008782 -0.000011151 -0.000003043 -0.000001759 -0.000002288 0.000006259 -0.000000358 0.000000175 0.000009021 -0.000001359 -0.000010408 -0.000016362 -0.000005672 -0.000028026 -0.000004558 0.000003534 0.000005600 0.000007001 0.000002768 -0.000002998 0.000008508 0.000002904 -0.000000900 0.000000906 0.000009727 -0.000014480 -0.000010947 256.16879999999986 AuxInfo=1/0/N:19,17,15,13,12,10,14,11,9,16,8,7,18,6,5,20,2,1,3,4/CRV:16.3,20.1/rA:52OOOO1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s9;s8;s10;s11;s12;s13;s14;s15;s16;s17;s3s4s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s17;s17;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000193113 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C16H32O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:19,17,15,13,12,10,14,11,9,16,8,7,18,6,5,20,2,1,3,4/CRV:16.3,20.1/rA:52OOOO1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s9;s8;s10;s11;s12;s13;s14;s15;s16;s17;s3s4s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s17;s17;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26113.inp" -scrdir="/scratch/" chk=000193113-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 000193113 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 16 16 16 16 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 1 1 1 1 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 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 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 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 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 (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| 0.000427 0.000071 0.077129 0.023888 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.831950e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.1232907998 264 608 264 80 80 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 52 52 52 1.00e+00 60 F C16H32O4 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 0 256.16879999999986 AuxInfo=1/0/N:19,17,15,13,12,10,14,11,9,16,8,7,18,6,5,20,2,1,3,4/CRV:16.3,20.1/rA:52OOOO1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s9;s8;s10;s11;s12;s13;s14;s15;s16;s17;s3s4s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s17;s17;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6642174 0.0525278 0.0499721 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= 17020 NPrTT= 83952 LenC2= 11745 LenP2D= 35711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.35D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 234 235 235 236 236 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.009598214865 -928.215010282601 -0.205412067736 -928.417124620548 -0.202114337947 -926.614333738563 1.802790881984 -928.372716698211 -1.758382959648 -928.590532362520 -0.217815664309 -928.590418357237 0.000114005284 -928.591517417621 -0.001099060384 -928.591554352219 -0.000036934598 -928.591769802493 -0.000215450274 -928.591769553672 0.000000248820 -928.591770234217 -0.000000680545 -928.591771030632 -0.000000796415 -928.591771294021 -0.000000263389 -928.591771298639 -0.000000004618 -928.591771298656 -0.000000000017 -928.591771298666 -0.000000000010 -928.591771299 17 9.238150736675e+02 -5.061696216228e+03 1.761166080461e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231358 IEndB= 231358 NGot= 402653184 MDV= 402508427 LenX= 402508427 LenY= 402438290 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652396 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= 570000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 1.75D+02 4.74D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 7.20D+01 3.03D+00. 156 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.35D-01 4.68D-02. 154 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 6.61D-05 1.07D-03. 62 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 4.40D-09 8.22D-06. 5 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 4.52D-13 8.22D-08. 1 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 3.81D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 690 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.164 3.404 172.931 0.987 3.304 152.080 282.109 1.942 301.421 1.547 12.212 274.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4330.600S 2017-10-22T22:28:10.000+02:00 -18.81056 -18.76893 -18.75951 -18.75950 -10.03945 -9.94725 -9.94718 -9.91900 -9.90219 -9.90182 -9.89829 -9.89547 -9.89274 -9.89141 -9.89130 -9.88985 -9.88959 -9.88851 -9.88642 -9.87932 -1.01659 -0.93680 -0.93161 -0.92066 -0.74121 -0.73194 -0.72485 -0.70601 -0.69234 -0.66630 -0.64510 -0.61855 -0.58880 -0.57123 -0.54446 -0.53005 -0.52072 -0.51881 -0.51590 -0.51151 -0.44581 -0.44232 -0.44126 -0.43553 -0.42904 -0.42301 -0.41182 -0.40856 -0.40265 -0.39477 -0.38162 -0.37637 -0.37215 -0.36931 -0.35613 -0.35306 -0.34610 -0.34005 -0.33521 -0.33355 -0.32649 -0.32250 -0.30891 -0.30668 -0.30461 -0.30001 -0.28878 -0.28603 -0.28433 -0.28161 -0.28042 -0.27867 -0.27635 -0.27408 -0.27240 -0.27025 -0.26427 -0.23808 -0.23453 -0.20682 -0.05212 0.03138 0.03634 0.03747 0.07693 0.07932 0.08210 0.08452 0.08826 0.09320 0.10036 0.10652 0.11142 0.11828 0.12099 0.13070 0.13403 0.13884 0.14026 0.14393 0.14864 0.15098 0.15211 0.15496 0.16344 0.16509 0.16816 0.17456 0.17775 0.17917 0.18162 0.18556 0.18617 0.19138 0.19376 0.19781 0.19867 0.20587 0.20705 0.21441 0.22180 0.22582 0.22616 0.22857 0.23255 0.24000 0.24364 0.24566 0.25032 0.25886 0.26684 0.27160 0.27426 0.27568 0.28059 0.29135 0.30032 0.30342 0.30516 0.30908 0.31202 0.32262 0.32851 0.33325 0.34400 0.34735 0.35814 0.36262 0.36658 0.36954 0.38150 0.38401 0.38776 0.40343 0.40573 0.41322 0.42784 0.43419 0.43828 0.43934 0.44630 0.45330 0.46733 0.47049 0.48071 0.48575 0.49414 0.49954 0.50025 0.50695 0.52037 0.52285 0.52864 0.54895 0.55819 0.56877 0.58507 0.61013 0.63984 0.64973 0.66557 0.68907 0.70241 0.73417 0.75038 0.77847 0.79030 0.80342 0.81935 0.83613 0.84253 0.85165 0.86685 0.87525 0.88377 0.88700 0.90629 0.91786 0.93472 0.94457 0.95667 0.96911 0.97508 0.98202 0.98599 0.99547 1.00735 1.00902 1.01947 1.02622 1.03367 1.03768 1.05642 1.06881 1.08146 1.08605 1.09000 1.10674 1.11821 1.12712 1.13998 1.14971 1.15512 1.16374 1.16537 1.17809 1.18298 1.18829 1.21043 1.21896 1.22557 1.25788 1.26944 1.29507 1.31491 1.36260 1.39880 1.44796 1.51913 1.54119 1.56419 1.64882 1.67703 1.71095 22.38872 22.46760 22.51763 22.54122 22.56723 22.58352 22.60335 22.62035 22.63814 22.65135 22.66340 22.67184 22.67954 22.68641 22.68938 22.69415 41.45118 41.49635 41.51995 41.52054 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 O O O O 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 H H H H -0.430392 -0.430759 -0.418128 -0.230294 -0.110070 -0.111939 -0.473821 -0.474404 -0.365689 -0.382943 -0.361769 -0.385459 -0.372837 -0.368391 -0.352477 -0.376375 -0.356757 -0.487887 -0.695649 0.170992 0.244389 0.244662 0.183012 0.215166 0.214393 0.183243 0.197602 0.221039 0.191860 0.188318 0.218056 0.196183 0.198152 0.199862 0.185620 0.187067 0.190926 0.190580 0.190365 0.189995 0.219119 0.218241 0.321513 0.321733 0.193851 0.194365 0.251917 0.252002 0.210532 0.215369 0.210480 0.375440 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 O O O O C C C C C C C C C C C C C C C C -0.108880 -0.109026 -0.042688 -0.230294 0.134318 0.132723 -0.075644 -0.076767 0.052953 -0.002766 0.052470 0.012555 -0.000150 0.013115 0.027883 0.060985 0.031458 0.016031 -0.059268 0.170992 0.00000 1.66398110e-01 1.71059762e+00 7.42377340e-02 2.41164152e+02 3.40360457e+00 1.72930994e+02 9.86659383e-01 3.30431309e+00 1.52080381e+02 -25.7399 -11.7728 -3.8616 -0.0016 0.0010 0.0015 3.1838 8.1242 17.5722 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.1252 7.0001 17.1983 19.5064 26.0684 36.7475 41.1922 53.4409 76.0231 83.1471 88.2044 100.4766 106.4361 113.7772 126.2756 136.6221 143.4235 149.3323 161.7907 189.3300 202.1357 222.9675 267.8020 278.0705 280.9407 297.0012 314.7476 361.2950 385.7364 396.5048 437.6830 438.5068 488.7505 499.8332 503.1549 522.5029 588.1315 634.2333 637.2392 722.0422 722.2331 731.3236 737.8764 755.5119 775.9913 799.9282 829.7723 856.5415 858.8044 887.1913 890.8499 918.5459 958.6489 985.8778 990.3415 995.5572 1001.3106 1011.0810 1030.4138 1035.8406 1053.0763 1064.9655 1067.8779 1071.6261 1077.0497 1079.3951 1081.8210 1083.4543 1100.4069 1115.6241 1118.1145 1150.6906 1187.3994 1197.8985 1203.7459 1216.8684 1225.6336 1232.8613 1237.5093 1253.6801 1257.9759 1262.6631 1272.3375 1277.6975 1283.3346 1285.6678 1286.4444 1290.8133 1291.9333 1297.9273 1300.6805 1311.1605 1325.7786 1341.4263 1343.3167 1352.3557 1355.0418 1356.1582 1359.8498 1360.4158 1371.5476 1373.8433 1387.0424 1436.6730 1447.3300 1450.2285 1460.8991 1461.7888 1462.6604 1464.0882 1468.6514 1472.7435 1475.7733 1478.6837 1481.3827 1486.2440 1487.3518 1669.5117 2938.8571 2943.1174 2947.1505 2947.7108 2950.7740 2954.0723 2961.5687 2965.3255 2971.1219 2971.2329 2971.7492 2984.9856 2985.5201 2986.1013 2989.6194 2991.0920 2995.2689 2995.8399 3001.3043 3022.9352 3025.8198 3031.6584 3040.2956 3043.1219 3047.5963 3051.4632 3061.6984 3068.1284 3070.4980 3510.4607 3538.2612 3539.3814 1.7368 4.9008 4.8020 3.2395 3.3292 2.4343 4.4696 3.7175 3.5030 2.6805 2.6838 2.4589 2.4170 2.0614 4.6270 2.2593 2.1347 2.2944 4.0617 3.7930 4.8897 1.1204 2.5567 4.1274 1.2768 2.4055 1.1944 4.3424 3.8626 3.5303 3.0054 3.5418 3.2554 1.7815 2.9360 2.7272 4.6615 3.4771 1.3194 1.0753 1.0670 1.1123 1.1271 1.2718 1.3600 1.6188 1.8234 3.7274 1.8050 1.6474 1.6362 1.7539 1.9914 1.3373 1.8046 3.7638 4.0596 3.6421 3.3852 2.9297 2.7871 2.6399 1.3123 1.4704 1.8772 2.3179 2.0962 2.1850 3.0387 1.4740 2.5613 2.6681 1.7252 1.5693 1.2621 1.3420 1.3935 1.4526 1.3774 1.4019 1.3145 1.3731 1.3185 1.0569 1.0356 1.1829 1.1809 1.1680 1.2243 1.1321 1.1523 1.3735 1.3950 1.4242 1.2399 1.5206 1.6487 1.6246 1.5437 1.2573 1.8358 1.4764 1.2177 1.0848 1.0855 1.0844 1.0770 1.0683 1.0648 1.0764 1.0879 1.0735 1.0430 1.0972 1.0813 1.0999 1.0879 8.2279 1.0585 1.0589 1.0589 1.0589 1.0589 1.0590 1.0595 1.0596 1.0616 1.0523 1.0468 1.0964 1.0936 1.0635 1.0963 1.0959 1.0597 1.1010 1.1016 1.1025 1.1038 1.1002 1.0946 1.1022 1.0965 1.0892 1.1032 1.1007 1.0993 1.0639 1.0656 1.0657 0.0005 0.0001 0.0008 0.0007 0.0013 0.0019 0.0045 0.0063 0.0119 0.0109 0.0123 0.0146 0.0161 0.0157 0.0435 0.0248 0.0259 0.0301 0.0626 0.0801 0.1177 0.0328 0.1080 0.1880 0.0594 0.1250 0.0697 0.3340 0.3386 0.3270 0.3392 0.4013 0.4582 0.2622 0.4379 0.4387 0.9500 0.8241 0.3157 0.3303 0.3279 0.3505 0.3615 0.4277 0.4825 0.6103 0.7397 1.6112 0.7843 0.7640 0.7650 0.8719 1.0783 0.7658 1.0428 2.1979 2.3981 2.1937 2.1177 1.8521 1.8211 1.7640 0.8817 0.9949 1.2830 1.5912 1.4454 1.5112 2.1679 1.0809 1.8866 2.0814 1.4332 1.3268 1.0775 1.1708 1.2334 1.3008 1.2428 1.2982 1.2256 1.2898 1.2576 1.0166 1.0049 1.1520 1.1514 1.1466 1.2040 1.1237 1.1486 1.3912 1.4447 1.5099 1.3182 1.6385 1.7836 1.7604 1.6819 1.3710 2.0347 1.6418 1.3803 1.3192 1.3398 1.3438 1.3543 1.3450 1.3421 1.3594 1.3826 1.3718 1.3383 1.4135 1.3981 1.4315 1.4180 13.5120 5.3865 5.4039 5.4189 5.4209 5.4322 5.4449 5.4752 5.4897 5.5216 5.4733 5.4468 5.7556 5.7429 5.5872 5.7732 5.7766 5.6017 5.8222 5.8463 5.9358 5.9545 5.9579 5.9611 6.0138 6.0005 5.9755 6.0928 6.1046 6.1066 7.7248 7.8602 7.8654 0.1958 1.4899 0.0349 0.2090 0.0100 0.5330 0.0826 0.1807 0.6105 0.4215 0.6381 1.0117 0.1024 0.1774 1.2070 0.1661 0.1177 0.1543 0.1007 0.3365 5.7725 0.0045 16.1464 16.0291 25.2169 31.5138 278.7222 4.8816 2.2287 24.4908 4.7708 3.3098 9.0888 28.2484 2.4065 57.7486 13.2680 5.6788 129.2693 22.8607 6.1545 0.0894 0.1955 4.4121 1.5106 3.2779 5.5012 2.0447 12.7198 2.9730 2.5817 62.1131 2.4661 39.9313 9.0176 45.6256 5.5462 50.5223 9.7025 135.8926 33.5602 23.0059 4.1693 40.2788 17.6679 9.7767 1.7744 0.6496 23.9276 0.0895 8.8795 2.8710 7.1236 9.4142 26.4168 17.9697 10.0700 2.6343 2.9411 1.0549 7.5872 3.1743 5.1709 0.5418 0.7807 0.6881 3.0290 4.9779 11.9460 0.3333 2.2037 6.5109 10.7830 7.9933 26.2978 14.0994 0.6646 0.4289 3.8881 2.0672 27.2623 29.1137 10.6839 27.5526 2.0562 2.9671 0.1021 0.0336 0.5192 0.4812 2.3776 1.4924 12.3753 0.6576 2.9839 24.7982 23.6654 208.5927 32.2668 4.2038 11.1581 14.5470 19.8114 7.6171 37.4594 45.4454 81.7116 17.0963 91.1986 5.5143 9.1426 5.8232 19.9365 12.1475 39.4227 2.6171 0.2909 12.9353 13.8513 1.0236 51.5135 8.0208 145.6088 47.1732 88.6350 94.4167 54.6113 18.1578 4.1833 3.6760 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 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