Gaussian 09 GINC-KIMIK2098 CBGUSER 000134972 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.2228999999998 0 1 AuxInfo=1/0/N:24,18,14,13,12,22,11,16,10,20,19,21,15,23,9,5,6,17,7,8,4,2,3,1/CRV:11.3,12.3,13.3,18.3,22.1,24.1/rA:54O1O1OCCCCCCCCCCCC3CC3CC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s6;s4;s4;s6s10;s5;s9s12;s4;s8;s8;s1s7;s8;s15s17;s15;s2s9;s16;s3s20s22;s21;s5;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s18;s18;s19;s20;s20;s22;s22;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14304.inp" -scrdir="/scratch/" chk=000134972.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000134972 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 3 4 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 20 20 20 21 22 22 22 23 24 24 24 17 21 23 54 5 9 10 14 7 12 25 7 8 11 26 17 27 15 16 18 13 21 28 11 29 30 31 32 13 33 34 35 36 37 38 39 19 20 22 40 41 19 42 43 44 45 23 46 47 24 23 48 49 50 51 52 53 1.2289 1.23 1.424 0.9724 1.5461 1.5435 1.5322 1.5524 1.5349 1.5297 1.1031 1.557 1.5783 1.5514 1.1033 1.5252 1.0946 1.5338 1.5591 1.5467 1.5405 1.4974 1.0986 1.5351 1.0977 1.0959 1.0939 1.0957 1.5396 1.0938 1.0957 1.0939 1.0962 1.0948 1.0947 1.0934 1.342 1.5124 1.5273 1.0986 1.0966 1.4819 1.0946 1.0946 1.0954 1.0851 1.5246 1.0978 1.0977 1.5048 1.5242 1.0969 1.0971 1.0963 1.0919 1.0929 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 23 5 5 5 9 9 10 4 4 4 7 7 12 7 7 7 8 8 11 5 5 5 6 6 17 6 6 6 15 15 16 4 4 4 13 13 21 4 4 4 11 11 29 6 6 6 10 10 31 5 5 5 13 13 33 9 9 9 12 12 35 4 4 4 37 37 38 8 8 19 8 8 8 22 22 40 1 1 7 8 8 8 42 42 43 15 15 17 15 15 15 23 23 46 2 2 9 16 16 16 23 23 48 3 3 3 20 20 22 21 21 21 51 51 52 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 54 9 10 14 10 14 14 7 12 25 12 25 25 8 11 26 11 26 26 6 17 27 17 27 27 15 16 18 16 18 18 13 21 28 21 28 28 11 29 30 29 30 30 10 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 37 38 39 38 39 39 19 20 20 22 40 41 40 41 41 7 19 19 42 43 44 43 44 44 17 45 45 23 46 47 46 47 47 9 24 24 23 48 49 48 49 49 20 22 50 22 50 50 51 52 53 52 53 53 108.0819 99.6585 107.856 113.702 114.4916 110.9759 109.8734 112.827 102.5951 108.7266 119.2747 106.8125 106.1097 111.6103 113.4059 105.6975 113.9542 106.3392 104.978 109.5249 112.1133 109.7315 107.786 111.3888 106.266 110.0417 108.3118 111.59 109.3402 108.2305 109.3024 104.1072 114.3613 110.4227 112.4569 108.5932 106.8282 111.1729 110.1906 111.1256 108.6947 109.1853 106.3245 113.5906 110.5572 109.8678 108.527 107.7542 106.2441 104.1173 112.7083 111.3608 110.3927 110.6692 107.6164 106.2856 114.5021 110.1353 108.1899 110.382 107.3288 112.4647 111.6969 112.4923 107.2486 106.6332 105.8836 123.824 117.0184 119.1576 114.5412 109.506 110.3463 107.7646 107.9918 106.3416 123.5813 118.3944 117.922 111.9312 111.7221 112.1706 107.8207 106.6487 106.2052 121.8328 121.6789 116.4601 112.1101 111.6358 109.2699 108.6964 110.0767 104.7995 121.6353 121.6369 116.7277 111.1035 110.5451 109.8316 110.4075 109.4859 105.3047 108.5649 109.4982 107.5698 110.9897 110.1558 109.984 110.514 110.7061 108.7655 111.0266 108.354 107.3649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 54 54 54 9 9 9 10 10 10 14 14 14 5 5 5 10 10 10 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 9 9 9 10 10 10 4 4 4 12 12 12 25 25 25 4 4 4 7 7 7 25 25 25 8 8 8 11 11 11 26 26 26 7 7 7 11 11 11 26 26 26 7 7 7 8 8 8 26 26 26 5 5 6 6 27 27 6 6 16 16 18 18 6 6 6 15 15 15 18 18 18 6 6 6 15 15 15 16 16 16 4 4 4 21 21 21 28 28 28 4 4 13 13 28 28 4 4 4 29 29 29 30 30 30 5 5 5 33 33 33 34 34 34 8 8 20 20 8 8 8 19 19 19 8 8 8 40 40 40 41 41 41 1 1 7 7 15 15 15 46 46 46 47 47 47 2 2 2 9 9 9 16 16 16 48 48 48 49 49 49 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 20 22 50 7 12 25 7 12 25 7 12 25 13 21 28 13 21 28 13 21 28 11 29 30 11 29 30 11 29 30 37 38 39 37 38 39 37 38 39 6 17 27 6 17 27 6 17 27 13 33 34 13 33 34 13 33 34 5 17 27 5 17 27 5 17 27 15 16 18 15 16 18 15 16 18 10 31 32 10 31 32 10 31 32 1 19 1 19 1 19 19 20 19 20 19 20 22 40 41 22 40 41 22 40 41 42 43 44 42 43 44 42 43 44 12 35 36 12 35 36 12 35 36 2 24 2 24 2 24 6 31 32 6 31 32 6 31 32 9 35 36 9 35 36 9 35 36 17 45 17 45 23 46 47 23 46 47 23 48 49 23 48 49 23 48 49 15 45 15 45 3 22 50 3 22 50 3 22 50 51 52 53 51 52 53 3 20 50 3 20 50 3 20 50 61.8325 -59.4844 -178.9832 177.5473 47.9282 -64.1552 -62.6756 167.7053 55.6219 59.4293 -70.1897 177.7269 -40.9213 -164.0253 75.463 -155.7127 81.1832 -39.3285 79.2075 -43.8965 -164.4083 58.7181 -61.8574 -179.4478 168.6221 48.0467 -69.5437 -65.7197 173.7048 56.1144 69.0001 -170.3458 -51.4283 -42.3794 78.2747 -162.8077 -170.018 -49.3639 69.5537 56.9493 176.5478 -65.6167 177.4262 -62.9753 54.8602 -62.4616 57.1369 174.9724 -36.5486 -156.2016 82.7378 -162.0677 78.2793 -42.7813 77.4646 -42.1884 -163.249 -178.431 59.3463 -56.8572 -48.0904 -170.3131 73.4835 66.3774 -55.8453 -172.0487 -47.4897 -166.9655 72.6752 -177.5457 62.9785 -57.3808 67.3066 -52.1692 -172.5285 47.4302 -74.8513 168.2009 176.587 54.3055 -62.6423 -67.4671 170.2514 53.3036 22.6434 -161.1 143.2546 -40.4888 -97.2357 79.0209 15.7539 -164.2709 134.6013 -45.4234 -106.4228 73.5524 167.3999 46.2304 -70.4953 47.4839 -73.6856 169.5887 -70.8251 168.0054 51.2797 -55.8144 65.219 -175.6546 65.4092 -173.5574 -54.4309 -175.591 -54.5576 64.5689 19.2137 -100.1633 138.7892 143.553 24.176 -96.8715 -98.4416 142.1814 21.1339 -32.1665 147.7253 -150.6348 29.257 90.3226 -89.7856 -52.8949 70.5032 -174.8469 68.5589 -168.0431 -53.3932 -175.8515 -52.4535 62.1964 10.6807 134.1017 -108.7339 131.8906 -104.6885 12.476 -109.0749 14.3461 131.5105 3.5142 -178.4868 -176.4606 1.5385 50.1023 172.3356 -72.2109 -129.9212 -7.688 107.7655 -54.8775 68.0647 -176.1618 67.2448 -169.813 -54.0394 -178.2554 -55.3132 60.4604 -173.7054 8.1967 9.8395 -168.2584 -174.2487 -53.8526 68.2035 61.8595 -177.7443 -55.6883 -52.3957 68.0005 -169.9434 97.4934 -139.0725 -21.3362 -82.3984 41.0358 158.772 176.4453 56.604 -65.5521 53.4239 -66.4173 171.4266 -62.0681 178.0907 55.9346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 18245 LenP2D= 57474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.68D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00123 0.00193 0.00243 0.00351 0.00449 0.00509 0.00573 0.00610 0.00693 0.01008 0.01087 0.01154 0.01359 0.01616 0.01764 0.01968 0.02232 0.02402 0.02542 0.02754 0.02902 0.02995 0.03351 0.03534 0.03663 0.03707 0.03850 0.03976 0.04392 0.04494 0.04562 0.04685 0.04740 0.04759 0.04788 0.04883 0.04973 0.05025 0.05144 0.05285 0.05326 0.05343 0.05372 0.05432 0.05551 0.05612 0.05656 0.05749 0.05845 0.05937 0.06023 0.06128 0.06570 0.06690 0.06967 0.07049 0.07103 0.07184 0.07356 0.07909 0.07957 0.08048 0.08077 0.08191 0.08658 0.08730 0.09275 0.09577 0.10131 0.10834 0.11325 0.11944 0.13037 0.13861 0.14071 0.14792 0.15330 0.15711 0.15892 0.15995 0.16001 0.16005 0.16013 0.16028 0.16079 0.16114 0.16279 0.16538 0.16585 0.17625 0.17945 0.18887 0.19637 0.19813 0.21655 0.22561 0.23367 0.24426 0.25092 0.25389 0.25828 0.26211 0.26570 0.27170 0.27315 0.27517 0.27666 0.27822 0.28383 0.28599 0.28691 0.29068 0.29104 0.29219 0.29342 0.29607 0.29989 0.31111 0.31788 0.32287 0.33051 0.33375 0.33537 0.33843 0.33896 0.33947 0.33970 0.34019 0.34036 0.34061 0.34098 0.34117 0.34118 0.34165 0.34176 0.34206 0.34229 0.34259 0.34281 0.34300 0.34362 0.34374 0.34401 0.34452 0.34468 0.34481 0.34549 0.34788 0.35311 0.36586 0.41742 0.52684 0.54293 0.84157 0.91388 RFO step: Lambda=-5.99725784D-08. 1 2 0.00098603 0.00000066 0.00000056 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 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 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 2.40180 2.38603 2.78160 1.87466 2.95645 2.94683 2.91819 2.93823 2.91490 2.93360 2.10586 2.96776 2.97932 2.94020 2.10626 2.90672 2.10221 2.90927 2.96715 2.95279 2.97791 2.88983 2.10912 2.92796 2.09966 2.08859 2.08953 2.09053 2.96462 2.07744 2.09007 2.08984 2.08691 2.08733 2.08375 2.08522 2.58848 2.87291 2.92127 2.09702 2.08888 2.78815 2.08692 2.08662 2.08601 2.07439 2.92670 2.08619 2.10295 2.88512 2.90506 2.09863 2.08942 2.08767 2.09171 2.08978 2.08092 1.89523 1.72959 1.89285 1.96561 2.01192 1.92214 1.93394 1.97168 1.81098 1.85700 2.09334 1.85294 1.86374 1.96097 1.97113 1.83954 1.97396 1.84695 1.85810 1.93281 1.96968 1.90414 1.89743 1.90495 1.85238 1.91689 1.89440 1.95325 1.90107 1.88534 1.91236 1.81704 2.06330 1.86893 2.01418 1.86400 1.82416 1.93115 1.90419 1.92826 1.90964 1.91885 1.87064 1.98326 1.92274 1.90436 1.89817 1.89494 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-0.00033 -0.00055 -0.00038 -0.00009 0.00004 0.00013 0.00025 -0.00002 0.00006 0.00006 -0.00022 -0.00014 -0.00014 -0.00017 -0.00023 -0.00015 -0.00018 -0.00023 -0.00015 -0.00012 -0.00018 -0.00009 0.00024 0.00012 0.00016 0.00004 0.00015 0.00016 0.00019 0.00011 0.00012 0.00014 0.00005 0.00006 0.00009 0.00181 0.00171 0.00157 0.00205 0.00195 0.00181 -0.00007 -0.00006 -0.00009 -0.00003 -0.00002 -0.00005 -0.00008 -0.00007 -0.00009 0.00000 0.00004 0.00006 0.00003 -0.00015 0.00019 -0.00001 -0.00005 0.00008 0.00012 0.00002 0.00011 0.00012 -0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00004 -0.00025 0.00012 -0.00004 0.00001 0.00001 0.00002 -0.00001 0.00003 0.00006 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00004 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00004 0.00002 0.00002 0.00002 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00003 0.00003 0.00006 -0.00003 -0.00002 -0.00003 -0.00020 -0.00003 0.00019 0.00006 -0.00014 0.00013 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00014 0.00004 0.00004 0.00004 -0.00005 0.00004 -0.00001 -0.00002 -0.00003 0.00008 0.00003 0.00011 0.00004 -0.00014 -0.00006 0.00000 0.00004 0.00001 -0.00018 0.00001 0.00014 -0.00001 0.00006 -0.00003 -0.00004 0.00006 -0.00001 -0.00005 0.00016 -0.00004 -0.00003 -0.00002 -0.00007 -0.00001 0.00005 -0.00025 0.00027 -0.00008 0.00014 -0.00010 -0.00002 -0.00027 0.00024 0.00006 0.00000 -0.00002 0.00005 0.00006 -0.00014 0.00022 -0.00001 -0.00018 0.00007 -0.00004 -0.00003 -0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00007 0.00006 -0.00003 -0.00003 -0.00004 0.00004 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00006 -0.00005 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00008 -0.00005 0.00013 -0.00006 -0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00005 0.00002 -0.00008 0.00007 0.00001 0.00002 0.00015 -0.00003 -0.00010 0.00007 0.00003 -0.00013 0.00059 0.00052 0.00054 -0.00035 -0.00032 -0.00042 -0.00041 -0.00037 -0.00047 -0.00049 -0.00045 -0.00055 -0.00013 -0.00019 -0.00004 -0.00007 -0.00012 0.00002 -0.00030 -0.00035 -0.00020 -0.00001 -0.00011 -0.00001 -0.00007 -0.00017 -0.00007 0.00022 0.00012 0.00022 -0.00232 -0.00198 -0.00225 -0.00229 -0.00195 -0.00223 -0.00246 -0.00212 -0.00239 0.00039 0.00035 0.00047 0.00041 0.00037 0.00049 0.00043 0.00039 0.00051 0.00053 0.00074 0.00085 0.00064 0.00084 0.00096 0.00063 0.00084 0.00095 -0.00001 -0.00001 -0.00007 0.00006 0.00006 -0.00001 0.00002 0.00002 -0.00005 0.00028 0.00036 0.00025 0.00023 0.00031 0.00021 0.00014 0.00022 0.00012 -0.00046 -0.00052 -0.00047 -0.00041 -0.00047 -0.00042 -0.00032 -0.00037 -0.00032 -0.00043 -0.00029 -0.00049 -0.00034 -0.00049 -0.00035 -0.00021 -0.00040 -0.00013 -0.00032 -0.00024 -0.00043 0.00047 0.00049 0.00041 0.00045 0.00047 0.00038 0.00059 0.00061 0.00053 0.00082 0.00080 0.00084 0.00085 0.00083 0.00087 0.00066 0.00064 0.00067 0.00045 0.00053 0.00057 0.00050 0.00058 0.00062 0.00058 0.00066 0.00070 -0.00127 -0.00134 -0.00134 -0.00141 -0.00150 -0.00157 0.00044 0.00048 0.00043 0.00049 0.00053 0.00048 0.00046 0.00050 0.00045 -0.00064 -0.00093 -0.00091 -0.00095 -0.00125 -0.00123 -0.00104 -0.00134 -0.00132 -0.00013 0.00006 0.00007 0.00025 0.00002 0.00002 0.00001 -0.00017 -0.00016 -0.00017 -0.00022 -0.00025 -0.00018 -0.00023 -0.00026 -0.00018 -0.00017 -0.00020 -0.00012 0.00057 0.00039 0.00043 0.00025 0.00016 0.00021 0.00028 0.00017 0.00022 0.00029 0.00018 0.00022 0.00030 0.00076 0.00093 0.00068 0.00082 0.00099 0.00075 -0.00013 -0.00013 -0.00020 -0.00009 -0.00009 -0.00016 -0.00017 -0.00017 -0.00024 2.40180 2.38606 2.78166 1.87469 2.95629 2.94703 2.91817 2.93818 2.91498 2.93372 2.10588 2.96788 2.97945 2.94019 2.10627 2.90669 2.10219 2.90925 2.96714 2.95275 2.97766 2.88994 2.10908 2.92798 2.09966 2.08861 2.08952 2.09056 2.96468 2.07747 2.09006 2.08986 2.08693 2.08733 2.08376 2.08526 2.58844 2.87291 2.92128 2.09703 2.08887 2.78818 2.08694 2.08664 2.08603 2.07441 2.92667 2.08621 2.10297 2.88513 2.90503 2.09864 2.08944 2.08769 2.09167 2.08981 2.08098 1.89521 1.72957 1.89282 1.96541 2.01190 1.92233 1.93400 1.97154 1.81110 1.85702 2.09331 1.85294 1.86377 1.96098 1.97113 1.83940 1.97400 1.84700 1.85813 1.93276 1.96973 1.90413 1.89740 1.90491 1.85246 1.91692 1.89451 1.95329 1.90093 1.88528 1.91237 1.81708 2.06332 1.86874 2.01419 1.86414 1.82415 1.93121 1.90416 1.92822 1.90970 1.91884 1.87059 1.98342 1.92270 1.90433 1.89815 1.89487 1.85589 1.82231 1.94460 1.92967 1.97049 1.93250 1.86559 1.83874 1.93233 1.94259 1.93446 1.95018 1.86694 1.95191 1.91254 1.95627 1.88398 1.86948 1.88697 2.13365 2.05510 2.09437 2.00552 1.89035 1.90195 1.89325 1.90456 1.86302 2.14719 2.09909 2.03670 1.94543 1.93451 1.94418 1.88951 1.87348 1.87374 2.16659 2.10488 2.01161 1.96619 1.93023 1.90866 1.91570 1.87381 1.86568 2.14300 2.10531 2.03433 1.93276 1.92770 1.91984 1.90531 1.91055 1.86642 1.94074 1.96564 1.80145 1.91977 1.91501 1.91783 1.91933 1.93919 1.91932 1.86299 1.90147 1.92047 1.12813 -1.03575 -3.10304 3.12053 0.82645 -1.13639 -1.05758 2.93152 0.96869 1.08918 -1.20490 3.11545 -0.75503 -3.01632 1.21541 -2.77036 1.25154 -0.79992 1.30896 -0.95234 -3.00379 1.02523 -1.07668 -3.12878 2.94489 0.84298 -1.20913 -1.14040 3.04088 0.98877 1.07933 -3.11546 -1.02050 -0.83325 1.25515 -2.93308 -3.08030 -0.99190 1.10305 0.95293 3.08457 -1.14399 3.09686 -1.05469 0.99994 -1.07577 1.05587 3.11050 -0.57907 -2.71126 1.49994 -2.79914 1.35186 -0.72013 1.37887 -0.75332 -2.82531 -3.08778 1.02201 -0.99133 -0.82934 -3.00274 1.26711 1.19223 -0.98117 -2.99451 -0.84874 -2.92532 1.24511 -3.10570 1.10092 -1.01184 1.14981 -0.92676 -3.03952 0.84725 -1.28764 2.96436 3.09900 0.96411 -1.06707 -1.16312 2.98518 0.95399 0.36580 -2.79780 2.51719 -0.64641 -1.71894 1.40065 0.30725 -2.84680 2.37988 -0.77417 -1.82750 1.30163 2.91536 0.79575 -1.22469 0.82876 -1.29086 2.97189 -1.23003 2.93354 0.91310 -0.95649 1.14942 -3.04862 1.15578 -3.02149 -0.93635 -3.05888 -0.95297 1.13217 0.41621 -1.67608 2.53300 2.70668 0.61440 -1.45971 -1.55753 2.63337 0.55926 -0.21933 2.95743 -2.38591 0.79084 1.85564 -1.25079 -0.95259 1.19580 -3.07498 1.14601 -2.98878 -0.97638 -3.08726 -0.93886 1.07354 0.09919 2.19007 -2.01264 2.21429 -1.97802 0.10246 -1.97790 0.11298 2.19345 0.05940 -3.09889 -3.06947 0.05543 0.86127 3.01229 -1.22088 -2.29249 -0.14146 1.90855 -0.98176 1.13104 -3.09592 1.13628 -3.03411 -0.97789 -3.12349 -1.01069 1.04553 -3.03865 0.11883 0.12431 -3.00139 -3.12574 -0.93603 1.17568 0.99835 -3.09513 -0.98341 -1.02345 1.16625 -3.00522 1.92463 -2.29984 -0.16929 -1.25132 0.80740 2.93796 -3.11139 0.99637 -1.11365 1.04580 -1.12963 3.04353 -0.99174 3.11601 1.00599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.005636 0.000986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.729075e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 3 4 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 20 20 20 21 22 22 22 23 24 24 24 17 21 23 54 5 9 10 14 7 12 25 7 8 11 26 17 27 15 16 18 13 21 28 11 29 30 31 32 13 33 34 35 36 37 38 39 19 20 22 40 41 19 42 43 44 45 23 46 47 24 23 48 49 50 51 52 53 1.271 1.2626 1.472 0.992 1.5645 1.5594 1.5442 1.5548 1.5425 1.5524 1.1144 1.5705 1.5766 1.5559 1.1146 1.5382 1.1124 1.5395 1.5701 1.5626 1.5758 1.5292 1.1161 1.5494 1.1111 1.1052 1.1057 1.1063 1.5688 1.0993 1.106 1.1059 1.1043 1.1046 1.1027 1.1035 1.3698 1.5203 1.5459 1.1097 1.1054 1.4754 1.1044 1.1042 1.1039 1.0977 1.5487 1.104 1.1128 1.5267 1.5373 1.1105 1.1057 1.1047 1.1069 1.1059 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 23 5 5 5 9 9 10 4 4 4 7 7 12 7 7 7 8 8 11 5 5 5 6 6 17 6 6 6 15 15 16 4 4 4 13 13 21 4 4 4 11 11 29 6 6 6 10 10 31 5 5 5 13 13 33 9 9 9 12 12 35 4 4 4 37 37 38 8 8 19 8 8 8 22 22 40 1 1 7 8 8 8 42 42 43 15 15 17 15 15 15 23 23 46 2 2 9 16 16 16 23 23 48 3 3 3 20 20 22 21 21 21 51 51 52 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 54 9 10 14 10 14 14 7 12 25 12 25 25 8 11 26 11 26 26 6 17 27 17 27 27 15 16 18 16 18 18 13 21 28 21 28 28 11 29 30 29 30 30 10 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 37 38 39 38 39 39 19 20 20 22 40 41 40 41 41 7 19 19 42 43 44 43 44 44 17 45 45 23 46 47 46 47 47 9 24 24 23 48 49 48 49 49 20 22 50 22 50 50 51 52 53 52 53 53 108.5889 99.098 108.4523 112.6212 115.2747 110.1306 110.8064 112.969 103.7613 106.398 119.9393 106.1659 106.7843 112.3554 112.9371 105.398 113.0994 105.8226 106.4611 110.7418 112.8546 109.099 108.7145 109.1453 106.1338 109.8295 108.5412 111.9128 108.923 108.022 109.5704 104.1086 118.2185 107.0815 115.4041 106.7995 104.5168 110.6465 109.102 110.4811 109.4143 109.942 107.1798 113.6324 110.1649 109.1118 108.757 108.5719 106.3348 104.4082 111.4312 110.5468 112.9053 110.7166 106.8965 105.3528 110.7296 111.2883 110.8327 111.7374 106.9686 111.833 109.5771 112.0938 107.9316 107.1134 108.1258 122.2451 117.7506 120.0005 114.9106 108.3079 108.9738 108.4756 109.1244 106.7395 123.0211 120.2709 116.6958 111.4671 110.8372 111.391 108.262 107.343 107.3584 124.1367 120.5974 115.2595 112.6522 110.5954 109.3581 109.7617 107.3619 106.8953 122.7897 120.6282 116.5511 110.7426 110.4498 109.9981 109.1654 109.4673 106.934 111.1992 112.6217 103.2197 109.9907 109.7214 109.8827 109.9608 111.109 109.9745 106.7373 108.9445 110.0421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 54 54 54 9 9 9 10 10 10 14 14 14 5 5 5 10 10 10 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 9 9 9 10 10 10 4 4 4 12 12 12 25 25 25 4 4 4 7 7 7 25 25 25 8 8 8 11 11 11 26 26 26 7 7 7 11 11 11 26 26 26 7 7 7 8 8 8 26 26 26 5 5 6 6 27 27 6 6 16 16 18 18 6 6 6 15 15 15 18 18 18 6 6 6 15 15 15 16 16 16 4 4 4 21 21 21 28 28 28 4 4 13 13 28 28 4 4 4 29 29 29 30 30 30 5 5 5 33 33 33 34 34 34 8 8 20 20 8 8 8 19 19 19 8 8 8 40 40 40 41 41 41 1 1 7 7 15 15 15 46 46 46 47 47 47 2 2 2 9 9 9 16 16 16 48 48 48 49 49 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 23 23 23 23 23 23 23 23 20 22 50 7 12 25 7 12 25 7 12 25 13 21 28 13 21 28 13 21 28 11 29 30 11 29 30 11 29 30 37 38 39 37 38 39 37 38 39 6 17 27 6 17 27 6 17 27 13 33 34 13 33 34 13 33 34 5 17 27 5 17 27 5 17 27 15 16 18 15 16 18 15 16 18 10 31 32 10 31 32 10 31 32 1 19 1 19 1 19 19 20 19 20 19 20 22 40 41 22 40 41 22 40 41 42 43 44 42 43 44 42 43 44 12 35 36 12 35 36 12 35 36 2 24 2 24 2 24 6 31 32 6 31 32 6 31 32 9 35 36 9 35 36 9 35 36 17 45 17 45 23 46 47 23 46 47 23 48 49 23 48 49 23 48 49 15 45 15 45 3 22 50 3 22 50 3 22 50 51 52 53 51 52 53 3 20 50 3 20 50 3 20 64.6035 -59.3739 -177.8218 178.8132 47.3699 -65.0865 -60.5718 167.9849 55.5285 62.4331 -69.0102 178.5333 -43.2523 -172.8118 69.64 -158.7257 71.7148 -45.8334 75.0147 -54.5448 -172.0929 58.7419 -61.6827 -179.2654 168.7337 48.3091 -69.2737 -65.3529 174.2226 56.6398 61.9737 -178.3893 -58.3414 -47.6103 72.0267 -167.9255 -176.3475 -56.7105 63.3373 54.5764 176.7127 -65.5729 177.4135 -60.4502 57.2642 -61.6618 60.4745 178.1889 -33.209 -155.3862 85.8912 -160.4153 77.4074 -41.3151 78.9671 -43.2102 -161.9327 -176.9165 58.5571 -56.7949 -47.5211 -172.0475 72.6005 68.3084 -56.218 -171.57 -48.6453 -167.6287 71.3249 -177.9566 63.06 -57.9864 65.8712 -53.1122 -174.1586 48.5699 -73.7467 169.872 177.5832 55.2666 -61.1147 -66.6238 171.0596 54.6783 20.9836 -160.2857 144.2523 -37.017 -98.4595 80.2711 17.6159 -163.0868 136.3645 -44.3382 -104.6945 74.6028 167.0109 45.5648 -70.1929 47.4587 -73.9875 170.2549 -70.5098 168.044 52.2864 -54.8501 65.811 -174.7212 66.1724 -173.1665 -53.6987 -175.2988 -54.6377 64.8301 23.8214 -96.0622 145.0977 155.0526 35.1691 -83.671 -89.2734 150.8431 32.003 -12.4938 169.5247 -136.6258 45.3927 106.4066 -71.5749 -54.6046 68.4868 -176.2079 65.6335 -171.2751 -55.9698 -176.9131 -53.8217 61.4836 5.7196 125.5351 -115.2636 126.924 -113.2605 5.9408 -113.2654 6.55 125.7514 3.4106 -177.5564 -175.8713 3.1617 49.3459 172.5903 -69.9519 -131.3404 -8.096 109.3618 -56.2378 64.8186 -177.3732 65.117 -173.8266 -56.0184 -178.9532 -57.8968 59.9114 -174.1342 6.7862 7.0981 -171.9815 -179.1009 -53.6425 67.3456 57.1913 -177.3502 -56.3622 -58.6498 66.8086 -172.2033 110.2296 -131.8244 -9.7385 -71.7423 46.2036 168.2896 -178.2618 57.0953 -63.7958 59.9249 -64.718 174.3909 -56.8132 178.5439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:24,18,14,13,12,22,11,16,10,20,19,21,15,23,9,5,6,17,7,8,4,2,3,1/CRV:11.3,12.3,13.3,18.3,22.1,24.1/rA:54O1O1OCCCCCCCCCCCC3CC3CC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s6;s4;s4;s6s10;s5;s9s12;s4;s8;s8;s1s7;s8;s15s17;s15;s2s9;s16;s3s20s22;s21;s5;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s18;s18;s19;s20;s20;s22;s22;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6139122 0.1247655 0.1104120 -9.95351 -9.93032 -9.92784 -9.90918 -9.90467 -9.90452 -9.90301 -9.90208 -9.89948 -9.89858 -9.89805 -9.89508 -9.89191 -9.89101 -9.88787 -9.88673 -9.87961 -9.87483 -9.87310 -0.96490 -0.95958 -0.95167 -0.80205 -0.78768 -0.74093 -0.72341 -0.70544 -0.69602 -0.68112 -0.66066 -0.65135 -0.63146 -0.61770 -0.61064 -0.57264 -0.56022 -0.55241 -0.53281 -0.51648 -0.50186 -0.48475 -0.47194 -0.46260 -0.45590 -0.43649 -0.43205 -0.43025 -0.41950 -0.41640 -0.40816 -0.40480 -0.39310 -0.38551 -0.38284 -0.37774 -0.37467 -0.37106 -0.36440 -0.36105 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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 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0.20838 -0.42446 0.09540 -0.17028 0.17913 0.33677 -0.12697 -0.01746 0.20792 -0.06398 0.23326 0.08123 0.14388 0.06322 0.24873 -0.04805 -0.38814 -0.13398 0.09339 -0.11261 0.08423 0.11950 0.03573 -0.00543 0.01525 -0.06040 -0.16915 -0.24719 0.52836 -0.03740 0.22477 0.20086 -0.31519 -0.05622 0.62500 0.25634 -0.03087 -0.31966 0.94811 0.37852 -0.41731 -0.26594 1.09953 -0.99541 -0.31387 0.03399 0.52159 -0.17344 0.15990 0.22682 -0.09602 -0.04850 0.08064 0.07736 -0.05180 -0.22371 -0.23274 0.54871 -0.08590 0.17217 0.11034 0.03376 0.00704 0.00051 -0.01844 -0.01457 -0.01530 -0.12143 0.15168 0.27554 0.36113 -0.09728 -0.03939 -0.30861 0.35285 -0.13077 -0.04180 0.09014 0.01742 0.06840 0.08042 0.05623 0.02827 -0.03494 -0.12413 -0.03066 -0.00900 0.09083 0.04133 -0.18542 -0.10609 0.07283 0.11996 -0.05553 -0.03279 0.07183 -0.70721 -0.01930 0.00235 0.00964 0.00364 0.00963 -0.00639 -0.00084 0.01436 0.00048 -0.01372 0.00118 0.01514 0.03043 -0.04184 -0.01790 0.00439 0.00499 0.00434 0.01516 0.01147 -0.00395 0.00965 0.00368 -0.00716 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 53 H 1S 2S 54 H 1S 2S 1 0.2186 -1.4372 1.3581 1.9894 -151.3319 -162.2600 -139.3987 -16.2317 11.9439 1.4468 -0.3350 -11.2631 11.5981 -16.2317 11.9439 1.4468 -148.0110 -18.1800 -16.1157 47.2823 59.7978 52.2100 3.4563 3.9568 1.5403 -7.1057 -11116.1730 -2094.4405 -610.8284 -270.6553 517.1505 -3.4889 24.3838 -5.9711 7.8571 -2141.5024 -1709.7380 -420.4911 -28.7776 5.1392 4.8970 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:24,18,14,13,12,22,11,16,10,20,19,21,15,23,9,5,6,17,7,8,4,2,3,1/CRV:11.3,12.3,13.3,18.3,22.1,24.1/rA:54O1O1OCCCCCCCCCCCC3CC3CC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s6;s4;s4;s6s10;s5;s9s12;s4;s8;s8;s1s7;s8;s15s17;s15;s2s9;s16;s3s20s22;s21;s5;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s18;s18;s19;s20;s20;s22;s22;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5878690 0.1213632 0.1075244 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= 284 284 284 284 285 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 18135 LenP2D= 56962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.97D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 284 284 284 284 284 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1041.92136941392 -1042.12515484597 -0.203785432046 -1042.34528463750 -0.220129791530 -1039.32154837519 3.023736262308 -1042.07754628444 -2.755997909255 -1042.45561783011 -0.378071545666 -1042.48943310820 -0.033815278089 -1042.49393083438 -0.004497726181 -1042.49436617464 -0.000435340257 -1042.49437072102 -0.000004546387 -1042.49499113526 -0.000620414237 -1042.49499061793 0.000000517326 -1042.49499218703 -0.000001569099 -1042.49499247750 -0.000000290467 -1042.49499254712 -0.000000069624 -1042.49499255480 -0.000000007672 -1042.49499255504 -0.000000000241 -1042.49499255511 -0.000000000077 -1042.49499255511 0.000000000004 -1042.49499256 19 1.038568008412e+03 -6.907519378617e+03 2.586797888716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211983. IVT= 292858 IEndB= 292858 NGot= 2818572288 MDV= 1798995606 LenX= 1798995606 LenY= 1798905165 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.60220796e-02 -5.65446358e-01 5.34318830e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028433922 0.050214487 -0.015216956 0.000649193 -0.047645650 0.008411736 0.031977834 0.006562188 -0.017451081 0.006269477 -0.011444941 -0.006133408 0.004802743 0.005519216 0.010255812 0.004161891 -0.004766887 0.005857113 -0.000552381 -0.002214178 -0.013805155 -0.006758807 -0.001920139 -0.004769187 -0.001620406 0.002418830 0.013246060 0.001322695 -0.004063444 0.000345244 0.002511707 0.003068555 0.002480707 0.002422301 0.011702094 -0.002743013 -0.000354243 0.014131059 -0.002564996 0.001903263 0.001899335 -0.000280837 0.016481383 -0.015814905 0.002475378 0.000204358 -0.001501235 0.000099296 0.028079472 -0.028272734 0.014238443 0.000834279 -0.000454312 0.003497912 -0.021416497 0.003094114 -0.000980139 -0.009530179 0.007439341 -0.002855091 -0.006751374 0.025578363 -0.007797164 -0.004953201 -0.002401140 -0.005388597 -0.011304978 -0.008373456 0.008392520 -0.011802244 -0.010577616 -0.007536297 0.000307401 -0.003147697 -0.006606834 0.002270124 0.003302433 -0.006278922 0.000229814 -0.002383917 0.009667512 0.003163123 -0.001529532 -0.007808946 -0.001164322 0.003592752 -0.008037970 -0.004198948 -0.004322093 0.001416398 0.000640850 -0.002288899 0.007781105 0.004944196 -0.004151244 -0.003376284 0.005178321 0.003604767 0.000847739 0.002038370 0.000958221 0.006168254 -0.006895885 -0.002839153 0.002144426 -0.003896195 0.004368818 -0.002487240 -0.004043239 0.005411316 0.002568742 -0.003712158 -0.004470878 -0.003191106 0.007060446 0.001902306 0.001744513 -0.003014804 0.002949401 -0.006216220 -0.005590747 -0.004052124 0.001793351 -0.004013917 0.004334169 0.003202063 -0.003410587 -0.005702417 -0.001179643 0.006058624 0.000761435 0.001101707 0.002561792 0.006911935 -0.001500735 -0.000770109 0.005175473 -0.002131486 0.002900663 -0.006833547 0.007570344 0.002091281 0.000443520 0.009200064 0.002923203 -0.002779556 -0.004876264 0.002906583 0.001864723 -0.004600847 -0.001781006 0.006506051 0.004857815 -0.000585107 0.009725436 -0.001031860 -0.004684785 -0.004442322 0.002540203 0.004344651 -0.005046322 0.014941820 0.050214487 0.009577342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1042.51561071483 -1042.51564349163 -0.000032776801 -1042.51626047771 -0.000616986083 -1042.51626093251 -0.000000454797 -1042.51626105988 -0.000000127372 -1042.51626153415 -0.000000474275 -1042.51626159276 -0.000000058605 -1042.51626159405 -0.000000001296 -1042.51626159487 -0.000000000821 -1042.51626159508 -0.000000000210 -1042.51626159503 0.000000000057 -1042.51626160 11 1.037149363144e+03 -6.847895150809e+03 2.557831735423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211983. IVT= 292858 IEndB= 292858 NGot= 2818572288 MDV= 1798995606 LenX= 1798995606 LenY= 1798905165 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= 45150 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765611 -18.752994 -18.743994 -9.988308 -9.977867 -9.960279 -9.937377 -9.935071 -9.914098 -9.913493 -9.909438 -9.909257 -9.909172 -9.907387 -9.907192 -9.906185 -9.900611 -9.898253 -9.898088 -9.896886 -9.893939 -9.886482 -9.881343 -9.874170 -0.947718 -0.936715 -0.933975 -0.798516 -0.780410 -0.736844 -0.720647 -0.701394 -0.691424 -0.678201 -0.658263 -0.648020 -0.626531 -0.616987 -0.608124 -0.570258 -0.558585 -0.552592 -0.531310 -0.517351 -0.501861 -0.480993 -0.468806 -0.456914 -0.448872 -0.432422 -0.428445 -0.425857 -0.417188 -0.414948 -0.404219 -0.397141 -0.390035 -0.384940 -0.380213 -0.373922 -0.372994 -0.368536 -0.362963 -0.359262 -0.352983 -0.349825 -0.346217 -0.342467 -0.336449 -0.330283 -0.328043 -0.325719 -0.323345 -0.314168 -0.307963 -0.304839 -0.301450 -0.297736 -0.290048 -0.281475 -0.279783 -0.274743 -0.269687 -0.266959 -0.257003 -0.251588 -0.239592 -0.221656 -0.194808 -0.189395 -0.090873 -0.062846 0.011340 0.033632 0.056726 0.063799 0.078101 0.080818 0.084377 0.086466 0.089934 0.098428 0.102734 0.105317 0.108170 0.110182 0.118655 0.122218 0.125260 0.127231 0.130907 0.132772 0.140217 0.141542 0.144297 0.147752 0.149830 0.153284 0.158514 0.159709 0.164391 0.172923 0.174282 0.179041 0.183145 0.186557 0.187687 0.190385 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1.064205 1.067484 1.084595 1.091820 1.109274 1.123191 1.126999 1.130507 1.139964 1.152896 1.170952 1.175493 1.181001 1.195485 1.199521 1.218859 1.233456 1.255040 1.273607 1.285296 1.290470 1.294335 1.315601 1.330987 1.347794 1.354188 1.378169 1.417657 1.452128 1.455244 1.494528 1.544492 1.629321 1.650190 1.692329 1.710339 1.768873 22.376245 22.468723 22.510484 22.545685 22.561935 22.594873 22.609827 22.621578 22.629738 22.633142 22.642445 22.667447 22.674873 22.679705 22.694277 22.711760 22.720397 22.751845 22.757033 22.769497 22.784177 41.522547 41.550404 41.566966 29.118143 29.116852 29.116912 15.956575 15.955207 15.960330 15.954762 15.958231 15.958026 15.955030 15.956881 15.955651 15.955063 15.958384 15.956413 15.952139 15.955690 15.954462 15.958098 15.956659 15.956602 15.956583 15.957050 15.955489 2.634830 2.612788 2.513236 1.352382 1.331503 1.412962 1.487843 1.456712 1.462774 1.488061 1.500815 1.430466 1.493659 1.429681 1.364536 1.489012 1.397879 1.478379 1.424940 1.426683 1.406523 1.238285 1.249754 1.253145 1.294531 1.074234 1.266900 1.041372 1.364679 1.260493 1.190995 1.145445 1.101972 1.242641 1.147669 1.235474 1.333060 1.467875 1.212785 1.556380 1.278163 1.140673 1.324682 1.462966 1.324935 1.163161 1.327992 1.513255 1.411295 1.443500 1.352892 1.292490 1.407463 1.410331 1.395093 1.447264 1.639454 1.514037 1.386129 1.240582 1.542652 1.523475 1.669873 2.032719 2.307165 2.313855 1.825897 2.017324 1.660074 1.436267 1.219254 1.141274 1.162348 1.103264 1.053338 1.216135 1.122432 1.160047 1.215126 1.184872 1.201618 1.169040 1.256701 1.172208 1.337029 1.292181 1.398088 1.120186 1.249922 1.188846 1.707586 1.200268 1.325430 1.333158 1.151900 1.238894 1.319171 1.326024 1.403232 1.205863 1.440413 1.439745 1.166619 1.306996 1.502490 1.286890 1.380572 1.365851 1.532163 1.398554 1.482665 1.374634 1.529834 1.587434 1.606428 1.513477 1.488049 1.788810 1.586185 1.607438 1.424721 1.478035 1.472430 1.483599 1.624394 1.581400 1.644836 1.633478 1.692952 1.804603 1.597356 1.813150 1.735806 1.526408 1.854664 1.787711 1.816940 1.760963 2.089715 2.024480 2.160982 1.927054 2.236864 2.203285 2.174768 2.236932 2.054699 1.789089 2.126730 2.454376 2.092066 2.018261 2.382514 2.003305 2.481295 2.016364 2.358605 1.847420 2.314455 2.454006 2.298708 2.177963 2.290268 1.908384 2.241010 2.064943 2.312737 2.243655 2.054402 2.300786 1.969596 1.901743 2.096516 2.062934 2.208034 2.138651 2.380129 2.155408 2.281835 2.243462 1.857739 2.203091 2.278934 2.157891 2.063878 2.120707 2.279715 2.070888 2.552316 2.270591 2.572250 2.596715 2.785743 2.705543 2.630880 2.861573 2.975698 2.683600 2.748895 2.660161 2.862556 2.885230 2.800210 3.037365 2.927594 2.783145 2.894989 2.977800 2.930483 2.946565 2.737952 2.908970 2.874392 2.912106 2.860332 2.756177 3.006501 2.825972 2.823076 2.754239 2.699927 2.873766 2.890245 2.774265 2.765989 2.756213 2.696191 2.745914 2.806894 2.739665 2.847243 2.856895 2.717394 2.620230 2.740405 2.855292 2.795650 2.950217 2.954589 2.802462 2.940133 2.954966 3.018586 2.995046 3.342635 3.038485 3.209172 3.577501 3.391635 4.949749 5.045850 4.734640 57.417432 57.416228 57.414986 57.413158 57.404083 57.406460 57.406900 57.397159 57.399219 57.386547 57.405200 57.390700 57.396015 57.396111 57.402734 57.378906 57.393717 57.392788 57.396967 57.397413 57.401622 105.847262 105.844279 105.843417 1.037149363144D+03 PT11298.700S 2017-07-11T09:52:38.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|53 H 1S|2S|54 H 1S|2S 1.13245 0.85921 0.97257 0.84880 1.32189 1.11308 0.96359 0.41062 0.23499 0.33800 1.13246 0.85920 0.97159 0.86061 1.34428 1.08014 0.97176 0.43232 0.20715 0.34323 1.13227 0.85951 0.94194 0.90538 1.06071 1.32750 1.08195 0.32904 0.50403 0.27360 1.17434 0.81385 0.72128 0.51619 0.85287 0.87778 0.85621 -0.05466 -0.05186 -0.16257 1.17429 0.81390 0.71761 0.60888 0.86485 0.86842 0.90257 0.03023 0.04498 0.09760 1.17434 0.81395 0.71638 0.62546 0.85177 0.86079 0.89698 0.00582 0.05861 0.08620 1.17423 0.81379 0.71777 0.63440 0.88161 0.86892 0.90970 0.10402 0.08105 0.18022 1.17434 0.81372 0.71387 0.63515 0.86933 0.85681 0.85665 -0.01277 -0.06878 -0.09248 1.17425 0.81388 0.72298 0.60797 0.88268 0.87560 0.90792 0.07276 0.01734 0.22288 1.17424 0.81406 0.72030 0.66130 0.87149 0.91286 0.89802 0.10670 0.20660 0.20338 1.17422 0.81409 0.71805 0.65896 0.87543 0.88201 0.92585 0.09147 0.17418 0.23625 1.17423 0.81411 0.72033 0.63631 0.84525 0.91997 0.91976 0.05257 0.20662 0.29341 1.17424 0.81414 0.71970 0.62355 0.90054 0.86140 0.91730 0.12764 0.10818 0.21095 1.17418 0.81421 0.71930 0.75117 0.92788 0.93498 0.87096 0.25251 0.27226 0.16504 1.17447 0.81374 0.75950 0.38940 0.90640 0.93700 0.70977 -0.15226 -0.28001 0.17506 1.17425 0.81409 0.72059 0.65405 0.87056 0.90272 0.90307 0.07024 0.20151 0.21315 1.17457 0.81368 0.79181 0.36508 0.93163 0.87588 0.68217 0.00732 0.06019 0.15639 1.17420 0.81418 0.72180 0.73376 0.93017 0.92510 0.87208 0.25162 0.25028 0.16111 1.17434 0.81382 0.74638 0.62765 0.91107 0.94852 0.78462 0.23065 0.15571 0.25881 1.17421 0.81404 0.72255 0.68642 0.87928 0.92892 0.90009 0.15750 0.24836 0.20054 1.17462 0.81374 0.79727 0.33178 0.93837 0.86601 0.66328 0.07267 0.04941 0.13960 1.17424 0.81412 0.72271 0.63184 0.87976 0.88733 0.92166 0.13238 0.12791 0.20907 1.17439 0.81409 0.74476 0.50538 0.72709 0.90318 0.94049 0.00185 0.02932 0.22772 1.17416 0.81421 0.72951 0.69912 0.89319 0.93974 0.92666 0.17905 0.21267 0.22265 0.51947 0.25255 0.51846 0.26759 0.51828 0.20217 0.51509 0.20292 0.52001 0.28241 0.51630 0.22191 0.52289 0.24593 0.52166 0.25453 0.51647 0.22104 0.52157 0.24078 0.52176 0.25871 0.52084 0.25872 0.51770 0.25448 0.51152 0.22142 0.51981 0.24838 0.51815 0.25891 0.51927 0.25181 0.51599 0.24808 0.51542 0.24857 0.51727 0.25939 0.51616 0.21634 0.51521 0.22303 0.51534 0.26461 0.51928 0.28376 0.51602 0.24363 0.52242 0.21994 0.50845 0.25015 0.51257 0.24391 0.50959 0.23376 0.49911 0.17476 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.195214 -0.202737 -0.415926 0.456572 -0.123334 -0.090282 -0.365711 0.254156 -0.298246 -0.568969 -0.550512 -0.582573 -0.457643 -0.882497 0.566925 -0.524241 0.141274 -0.834292 -0.651575 -0.711896 0.153241 -0.501016 -0.068263 -0.790944 0.227980 0.213944 0.279550 0.281988 0.197577 0.261794 0.231176 0.223806 0.262490 0.237648 0.219527 0.220437 0.227815 0.267060 0.231806 0.222940 0.228922 0.235929 0.236012 0.223340 0.267496 0.261754 0.220050 0.196962 0.240358 0.257647 0.241406 0.243517 0.256643 0.326130 0.00000 -9.96028 -9.93738 -9.93507 -9.91410 -9.91349 -9.90944 -9.90926 -9.90917 -9.90739 -9.90719 -9.90618 -9.90061 -9.89825 -9.89809 -9.89689 -9.89394 -9.88648 -9.88134 -9.87417 -0.94772 -0.93671 -0.93397 -0.79852 -0.78041 -0.73684 -0.72065 -0.70139 -0.69142 -0.67820 -0.65826 -0.64802 -0.62653 -0.61699 -0.60812 -0.57026 -0.55859 -0.55259 -0.53131 -0.51735 -0.50186 -0.48099 -0.46881 -0.45691 -0.44887 -0.43242 -0.42844 -0.42586 -0.41719 -0.41495 -0.40422 -0.39714 -0.39003 -0.38494 -0.38021 -0.37392 -0.37299 -0.36854 -0.36296 -0.35926 -0.35298 -0.34982 -0.34622 -0.34247 -0.33645 -0.33028 -0.32804 -0.32572 -0.32335 -0.31417 -0.30796 -0.30484 -0.30145 -0.29774 -0.29005 -0.28148 -0.27978 -0.27474 -0.26969 -0.26696 -0.25700 -0.25159 -0.23959 -0.22166 -0.19481 -0.18940 -0.09087 -0.06285 0.01134 0.03363 0.05673 0.06380 0.07810 0.08082 0.08438 0.08647 0.08993 0.09843 0.10273 0.10532 0.10817 0.11018 0.11865 0.12222 0.12526 0.12723 0.13091 0.13277 0.14022 0.14154 0.14430 0.14775 0.14983 0.15328 0.15851 0.15971 0.16439 0.17292 0.17428 0.17904 0.18315 0.18656 0.18769 0.19039 0.19525 0.19983 0.20168 0.20964 0.21052 0.21331 0.22034 0.22368 0.22707 0.22837 0.23725 0.24307 0.24749 0.25607 0.25931 0.26426 0.26852 0.27086 0.27497 0.28213 0.28428 0.29342 0.29564 0.30588 0.30866 0.31232 0.31413 0.32328 0.32916 0.33789 0.34155 0.34835 0.34874 0.35764 0.36418 0.37317 0.37873 0.38300 0.39084 0.39475 0.40176 0.40866 0.41281 0.41833 0.42613 0.43011 0.43261 0.43878 0.44845 0.45456 0.45925 0.46343 0.46826 0.47680 0.48183 0.49073 0.49192 0.50294 0.50596 0.51133 0.51793 0.52366 0.53019 0.54677 0.55415 0.56047 0.56687 0.57202 0.58124 0.59602 0.60618 0.61372 0.61659 0.62544 0.64265 0.64435 0.65619 0.68262 0.70554 0.72059 0.73820 0.76255 0.76355 0.77381 0.79522 0.80928 0.81695 0.83344 0.84518 0.85767 0.87415 0.88232 0.88576 0.89263 0.90381 0.92219 0.92596 0.93827 0.94636 0.95163 0.97324 0.97345 0.98795 0.98841 1.00550 1.01265 1.02682 1.02960 1.03433 1.04594 1.05738 1.06420 1.06748 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 53 H 1S 2S 54 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|53 H 1S|2S|54 H 1S|2S 1.13253 0.85915 0.97547 0.86818 1.30740 1.09463 0.96291 0.41824 0.25396 0.35120 1.13254 0.85915 0.97471 0.87568 1.34881 1.05458 0.96405 0.44393 0.22796 0.34107 1.13237 0.85942 0.94795 0.91676 1.01400 1.32510 1.09247 0.31688 0.51827 0.30472 1.17438 0.81386 0.71903 0.53307 0.84537 0.86741 0.85482 -0.04656 -0.05113 -0.12036 1.17434 0.81392 0.71680 0.61615 0.85668 0.85951 0.89668 0.02316 0.04607 0.10725 1.17437 0.81396 0.71616 0.63136 0.84879 0.85626 0.89303 0.00476 0.05206 0.10881 1.17428 0.81380 0.71550 0.65823 0.87670 0.86010 0.90164 0.10004 0.07637 0.16589 1.17436 0.81372 0.71308 0.64406 0.86683 0.85271 0.85087 -0.01475 -0.05467 -0.08125 1.17433 0.81388 0.71885 0.64654 0.86889 0.86048 0.89542 0.05057 0.01873 0.17856 1.17428 0.81409 0.71869 0.67585 0.86484 0.90651 0.89134 0.10437 0.19050 0.19177 1.17426 0.81410 0.71699 0.67237 0.86920 0.87749 0.91936 0.09575 0.17373 0.21947 1.17429 0.81414 0.72036 0.65201 0.82930 0.91150 0.91774 0.06180 0.19330 0.26438 1.17432 0.81418 0.72001 0.64614 0.88890 0.84384 0.90949 0.14925 0.11800 0.20728 1.17421 0.81422 0.71784 0.75295 0.92338 0.93145 0.86488 0.24101 0.26909 0.15906 1.17452 0.81376 0.76025 0.41693 0.90161 0.92846 0.69816 -0.15062 -0.26891 0.17490 1.17430 0.81411 0.71976 0.66801 0.86148 0.89649 0.89802 0.07132 0.19287 0.20530 1.17463 0.81372 0.79041 0.37819 0.92470 0.86428 0.67248 0.00417 0.05711 0.16724 1.17423 0.81420 0.72086 0.73969 0.92524 0.92013 0.86248 0.24782 0.24594 0.15754 1.17437 0.81387 0.74570 0.63191 0.90717 0.93771 0.78162 0.21446 0.14066 0.26483 1.17425 0.81408 0.72114 0.69844 0.86989 0.92314 0.89406 0.14663 0.23901 0.19861 1.17471 0.81377 0.79437 0.37820 0.92968 0.84115 0.65514 0.07063 0.05136 0.14161 1.17428 0.81416 0.72136 0.64703 0.86860 0.88243 0.91685 0.12490 0.12729 0.19800 1.17447 0.81409 0.74288 0.52947 0.70317 0.89132 0.93800 0.00922 0.03229 0.23144 1.17421 0.81424 0.72699 0.71821 0.88377 0.93622 0.91532 0.16944 0.21806 0.21439 0.51513 0.27229 0.51356 0.27650 0.51074 0.23245 0.50866 0.24948 0.51392 0.29885 0.51211 0.23824 0.51758 0.25972 0.51740 0.26425 0.51268 0.22914 0.51632 0.25442 0.51580 0.26531 0.51637 0.27270 0.51369 0.26049 0.50763 0.22847 0.51580 0.26728 0.51322 0.27010 0.51539 0.25992 0.51183 0.25584 0.51154 0.25700 0.51371 0.26802 0.51080 0.23370 0.51198 0.23018 0.50875 0.27986 0.51341 0.29641 0.51185 0.25274 0.51840 0.24096 0.50373 0.25537 0.50608 0.25742 0.50567 0.24157 0.49028 0.18610 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.223674 -0.222481 -0.427937 0.410112 -0.110564 -0.099553 -0.342546 0.235023 -0.226256 -0.532237 -0.532703 -0.538834 -0.471406 -0.848080 0.550939 -0.501646 0.153068 -0.808129 -0.612299 -0.679254 0.149383 -0.474902 -0.066361 -0.770863 0.212579 0.209943 0.256814 0.241858 0.187225 0.249657 0.222702 0.218348 0.258178 0.229257 0.218889 0.210934 0.225817 0.263905 0.216923 0.216679 0.224692 0.232333 0.231459 0.218263 0.255497 0.257843 0.211389 0.190178 0.235405 0.240644 0.240900 0.236507 0.252761 0.323620 0.00000 2.42281492e-01 -6.29807308e-01 4.11204142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6158 -1.6008 1.0452 2.0085 -148.1864 -163.5103 -141.5895 -17.1814 15.8671 1.8019 2.9090 -12.4149 9.5059 -17.1814 15.8671 1.8019 -123.8520 -23.4036 -21.8315 46.9802 59.9300 51.1942 -1.5697 4.5156 -2.8131 -10.4840 -11076.1420 -2176.4026 -655.9400 -319.2689 718.4641 -7.8055 6.5475 23.8920 -6.9986 -2196.4751 -1825.7672 -439.2394 -18.7990 16.0877 8.1260 0 -1042.5162616 4.85E-9 1.52E-5 2.1627526,-9.2301668,7.0674142,-12.7739499,11.7967759,1.3396789 C01 [X(C21H30O3)] 0.2422815 -0.6298073 0.4112041 @ 0.000013413 -0.000012812 -0.000008127 -0.000001804 -0.000017106 0.000002172 -0.000011219 0.000023365 -0.000025495 0.000033978 -0.000015918 0.000009014 -0.000052625 -0.000021885 -0.000003245 -0.000019892 -0.000019949 0.000001934 0.000027229 -0.000013081 0.000005666 0.000002163 -0.000020669 0.000008446 0.000025830 0.000062969 -0.000013405 0.000008923 0.000009966 -0.000010562 -0.000001635 0.000011244 0.000009765 0.000003683 -0.000002776 0.000037062 -0.000026504 -0.000003287 -0.000030043 -0.000004056 0.000028871 -0.000005538 -0.000003536 0.000008008 -0.000012063 0.000018571 0.000010867 0.000003768 -0.000017884 0.000041862 0.000020130 0.000006838 0.000008276 -0.000013497 0.000021546 -0.000045126 0.000015823 -0.000005140 0.000000913 -0.000017764 -0.000022262 -0.000013181 -0.000021890 -0.000013192 -0.000007917 0.000001743 -0.000008673 -0.000016608 0.000037410 -0.000020066 0.000045191 0.000008542 0.000006670 -0.000005692 -0.000014849 0.000000171 0.000009726 -0.000006296 -0.000000206 -0.000005483 0.000001562 0.000012748 -0.000009954 0.000017595 -0.000002396 0.000002518 -0.000003913 -0.000011585 -0.000006381 0.000002755 -0.000002005 -0.000000189 0.000001380 0.000003350 -0.000000665 -0.000010417 0.000011031 0.000000931 -0.000013006 -0.000002354 0.000018432 -0.000001021 -0.000011301 -0.000028827 -0.000002657 -0.000000986 0.000015083 0.000001202 0.000008689 0.000010240 0.000000160 0.000001050 -0.000006844 0.000000209 0.000015278 -0.000006099 -0.000001780 0.000000907 0.000005147 -0.000002718 0.000002918 -0.000004087 0.000005271 -0.000007232 0.000002491 0.000002757 -0.000006563 -0.000010575 0.000002198 0.000006617 -0.000001307 0.000004286 0.000002792 0.000015380 -0.000004339 -0.000001678 0.000009001 0.000000278 0.000002135 -0.000010948 0.000016452 -0.000000605 0.000002057 0.000014976 0.000002632 -0.000004746 -0.000009877 0.000013405 0.000000749 -0.000009780 -0.000001417 -0.000000451 -0.000007118 0.000005505 0.000006946 -0.000008108 -0.000004128 -0.000017302 0.000000995 0.000002871 -0.000020369 0.000023961 300.2228999999998 AuxInfo=1/0/N:24,18,14,13,12,22,11,16,10,20,19,21,15,23,9,5,6,17,7,8,4,2,3,1/CRV:11.3,12.3,13.3,18.3,22.1,24.1/rA:54O1O1OCCCCCCCCCCCC3CC3CC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s6;s4;s4;s6s10;s5;s9s12;s4;s8;s8;s1s7;s8;s15s17;s15;s2s9;s16;s3s20s22;s21;s5;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s18;s18;s19;s20;s20;s22;s22;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000134972 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:24,18,14,13,12,22,11,16,10,20,19,21,15,23,9,5,6,17,7,8,4,2,3,1/CRV:11.3,12.3,13.3,18.3,22.1,24.1/rA:54O1O1OCCCCCCCCCCCC3CC3CC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s6;s4;s4;s6s10;s5;s9s12;s4;s8;s8;s1s7;s8;s15s17;s15;s2s9;s16;s3s20s22;s21;s5;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s18;s18;s19;s20;s20;s22;s22;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10439.inp" -scrdir="/scratch/" chk=000134972-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000134972 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000160 0.000039 0.043118 0.008564 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.898287e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2210.3977618914 300 696 300 90 90 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 54 54 54 1.00e+00 60 F C21H30O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:24,18,14,13,12,22,11,16,10,20,19,21,15,23,9,5,6,17,7,8,4,2,3,1/CRV:11.3,12.3,13.3,18.3,22.1,24.1/rA:54O1O1OCCCCCCCCCCCC3CC3CC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s6;s4;s4;s6s10;s5;s9s12;s4;s8;s8;s1s7;s8;s15s17;s15;s2s9;s16;s3s20s22;s21;s5;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s18;s18;s19;s20;s20;s22;s22;s23;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5878690 0.1213632 0.1075244 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= 20910 NPrTT= 104790 LenC2= 18135 LenP2D= 56962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.97D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 284 284 284 284 284 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1041.96807151469 -1042.15624791880 -0.188176404110 -1042.31123395235 -0.154986033555 -1039.52396870462 2.787265247735 -1042.11806437549 -2.594095670869 -1042.42606874783 -0.308004372343 -1042.39236669218 0.033702055647 -1042.50051708821 -0.108150396023 -1042.51509829797 -0.014581209767 -1042.51564903959 -0.000550741617 -1042.51571591278 -0.000066873186 -1042.51572452795 -0.000008615177 -1042.51623995683 -0.000515428875 -1042.51624877775 -0.000008820924 -1042.51624751728 0.000001260469 -1042.51624904332 -0.000001526040 -1042.51624908696 -0.000000043633 -1042.51624908890 -0.000000001944 -1042.51624908945 -0.000000000549 -1042.51624908945 0.000000000000 -1042.51624908952 -0.000000000066 -1042.51624909 21 1.037149426733e+03 -6.847895337231e+03 2.557831899517e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 939524096 MDV= 939338275 LenX= 939338275 LenY= 939247834 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523252 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= 760000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 3.18D+02 8.54D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 8.50D+01 2.44D+00. 162 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 1.29D-01 1.92D-02. 162 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 4.11D-05 5.18D-04. 81 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 3.69D-09 4.08D-06. 4 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 2.80D-13 4.62D-08. 2 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 1.07D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 735 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.538 -17.626 220.538 5.676 -5.787 166.891 413.358 -61.624 439.649 14.826 -33.166 317.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11208.900S 2017-07-11T10:39:42.000+02:00 -18.76561 -18.75300 -18.74399 -9.98831 -9.97786 -9.96028 -9.93737 -9.93507 -9.91409 -9.91349 -9.90944 -9.90925 -9.90917 -9.90738 -9.90719 -9.90618 -9.90061 -9.89825 -9.89809 -9.89689 -9.89393 -9.88647 -9.88134 -9.87417 -0.94772 -0.93671 -0.93397 -0.79851 -0.78041 -0.73684 -0.72065 -0.70139 -0.69142 -0.67820 -0.65826 -0.64802 -0.62653 -0.61699 -0.60812 -0.57026 -0.55858 -0.55259 -0.53131 -0.51735 -0.50186 -0.48099 -0.46880 -0.45691 -0.44887 -0.43242 -0.42844 -0.42586 -0.41719 -0.41495 -0.40422 -0.39714 -0.39003 -0.38494 -0.38021 -0.37392 -0.37299 -0.36853 -0.36296 -0.35926 -0.35298 -0.34982 -0.34622 -0.34247 -0.33645 -0.33028 -0.32804 -0.32572 -0.32334 -0.31417 -0.30796 -0.30484 -0.30145 -0.29774 -0.29005 -0.28147 -0.27978 -0.27474 -0.26969 -0.26696 -0.25700 -0.25158 -0.23959 -0.22166 -0.19481 -0.18939 -0.09087 -0.06285 0.01134 0.03363 0.05673 0.06380 0.07810 0.08082 0.08438 0.08647 0.08993 0.09843 0.10273 0.10532 0.10817 0.11018 0.11866 0.12222 0.12526 0.12723 0.13091 0.13277 0.14022 0.14154 0.14430 0.14775 0.14983 0.15329 0.15851 0.15971 0.16439 0.17292 0.17428 0.17904 0.18315 0.18656 0.18769 0.19039 0.19525 0.19984 0.20168 0.20964 0.21052 0.21331 0.22034 0.22369 0.22707 0.22837 0.23725 0.24307 0.24749 0.25607 0.25931 0.26426 0.26852 0.27086 0.27497 0.28213 0.28428 0.29342 0.29564 0.30589 0.30866 0.31232 0.31414 0.32329 0.32916 0.33790 0.34155 0.34836 0.34874 0.35765 0.36418 0.37317 0.37874 0.38300 0.39084 0.39475 0.40177 0.40866 0.41281 0.41834 0.42613 0.43011 0.43261 0.43879 0.44845 0.45456 0.45926 0.46344 0.46826 0.47680 0.48184 0.49074 0.49192 0.50295 0.50596 0.51133 0.51793 0.52366 0.53019 0.54678 0.55416 0.56048 0.56688 0.57202 0.58125 0.59602 0.60618 0.61372 0.61659 0.62544 0.64266 0.64435 0.65620 0.68261 0.70554 0.72059 0.73819 0.76255 0.76355 0.77381 0.79522 0.80929 0.81696 0.83345 0.84518 0.85767 0.87415 0.88232 0.88576 0.89263 0.90381 0.92219 0.92596 0.93827 0.94636 0.95163 0.97325 0.97346 0.98795 0.98840 1.00550 1.01265 1.02682 1.02961 1.03434 1.04594 1.05738 1.06421 1.06749 1.08460 1.09182 1.10927 1.12319 1.12700 1.13051 1.13996 1.15289 1.17095 1.17549 1.18100 1.19549 1.19952 1.21886 1.23346 1.25504 1.27361 1.28530 1.29047 1.29434 1.31560 1.33099 1.34779 1.35419 1.37817 1.41766 1.45213 1.45525 1.49453 1.54449 1.62933 1.65020 1.69233 1.71034 1.76887 22.37625 22.46872 22.51048 22.54569 22.56194 22.59487 22.60983 22.62158 22.62974 22.63314 22.64245 22.66745 22.67487 22.67971 22.69428 22.71176 22.72040 22.75185 22.75704 22.76950 22.78418 41.52255 41.55040 41.56697 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.223683 -0.222491 -0.427936 0.410148 -0.110634 -0.099244 -0.342786 0.235005 -0.226255 -0.532264 -0.532803 -0.538821 -0.471371 -0.848065 0.550992 -0.501643 0.153120 -0.808151 -0.612332 -0.679276 0.149416 -0.474931 -0.066367 -0.770877 0.212601 0.209901 0.256886 0.241850 0.187203 0.249653 0.222709 0.218345 0.258182 0.229262 0.218877 0.210927 0.225825 0.263904 0.216935 0.216671 0.224682 0.232337 0.231468 0.218266 0.255490 0.257850 0.211386 0.190189 0.235414 0.240649 0.240901 0.236508 0.252762 0.323619 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C C C C C C C C C C C C C -0.223683 -0.222491 -0.104317 0.410148 0.101967 0.110657 -0.085900 0.235005 0.015595 -0.095408 -0.091749 -0.051378 -0.041567 -0.141401 0.550992 -0.060290 0.153120 -0.126079 -0.356842 -0.210040 0.149416 -0.049329 0.174281 -0.040707 0.00000 2.48386872e-01 -6.21330676e-01 4.20422080e-01 2.92538075e+02 -1.76258583e+01 2.20537557e+02 5.67580087e+00 -5.78741070e+00 1.66890798e+02 -5.0770 -0.0010 -0.0007 0.0006 5.3247 13.3363 30.4130 45.2172 56.5111 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3701 44.9340 56.4882 62.8360 83.7100 88.9860 97.1077 119.2564 156.6484 177.5798 182.6707 188.2992 199.0144 215.3224 228.8112 243.9445 255.9652 270.6072 278.1174 286.0527 300.2899 305.0904 325.1619 333.3853 337.1119 354.3531 394.7619 405.8290 429.3743 437.6729 448.5800 463.8296 480.4267 518.5070 523.9028 540.1907 562.5771 588.3856 604.1910 626.7298 631.3202 664.1956 687.2880 709.1998 735.7735 798.5684 819.2878 825.5201 834.0657 852.8910 868.8668 875.1546 901.6302 912.0255 927.1627 931.7981 939.6929 943.2865 958.9914 963.4670 981.8191 991.8055 1005.5941 1013.3919 1020.1048 1025.4197 1030.9450 1037.1531 1051.6757 1072.8951 1079.1257 1092.0445 1118.2234 1121.5162 1132.7274 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