Gaussian 09 GINC-KIMIK2024 CBGUSER 000102003 EM64L-G09RevD.01 27-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 348.22109999999975 0 1 AuxInfo=1/0/N:22,18,20,17,24,21,25,15,12,27,19,26,9,8,14,16,23,10,13,7,11,5,6,2,3,4,1/CRV:7.3,11.3,12.3,17.3,23.1,26.1/rA:57OOOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s10;s2s10s12;s8;s3s11s15;s9;s7;s13;s17s19;s13;s13;s4s11;s21;s19;s6s24s25;s5s23;s8;s9;s10;s12;s12;s14;s15;s15;s16;s17;s17;s18;s18;s18;s20;s20;s21;s21;s22;s22;s22;s1;s24;s24;s2;s25;s3;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6348.inp" -scrdir="/scratch/" chk=000102003.chk nprocshared=4 mem=7GB #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 000102003 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 16 16 16 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 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 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 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 R58 R59 R60 1 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 24 24 24 25 25 27 27 11 49 14 52 16 54 23 27 57 26 8 11 12 18 9 15 28 10 17 29 13 14 30 16 23 14 31 32 19 21 22 33 16 34 35 36 20 37 38 39 40 41 20 25 42 43 24 44 45 46 47 48 27 26 50 51 26 53 55 56 1.4241 0.9723 1.4205 0.9722 1.4195 0.9724 1.2301 1.4119 0.9726 1.2292 1.5464 1.5542 1.5431 1.5532 1.5363 1.5305 1.1029 1.5635 1.5368 1.0947 1.5835 1.5607 1.1034 1.5484 1.4991 1.545 1.0968 1.094 1.5348 1.5566 1.5455 1.0959 1.5442 1.0963 1.0949 1.096 1.5211 1.0963 1.0981 1.0952 1.0915 1.0945 1.5091 1.3436 1.097 1.0971 1.5204 1.0991 1.0966 1.0944 1.097 1.0943 1.5138 1.506 1.0957 1.0946 1.4809 1.0848 1.0922 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A116 A117 A118 11 14 16 27 8 8 8 11 11 12 7 7 7 9 9 15 8 8 8 10 10 17 9 9 9 13 13 14 1 1 1 7 7 16 7 7 7 14 14 31 10 10 10 19 19 21 2 2 2 10 10 12 8 8 8 16 16 34 3 3 3 11 11 15 9 9 9 20 20 37 7 7 7 39 39 40 13 13 20 17 17 17 19 19 42 13 13 13 24 24 44 13 13 13 46 46 47 4 4 11 21 21 21 26 26 50 19 19 26 6 6 24 5 5 5 23 23 55 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 49 52 54 57 11 12 18 12 18 18 9 15 28 15 28 28 10 17 29 17 29 29 13 14 30 14 30 30 7 16 23 16 23 23 14 31 32 31 32 32 19 21 22 21 22 22 10 12 33 12 33 33 16 34 35 34 35 35 11 15 36 15 36 36 20 37 38 37 38 38 39 40 41 40 41 41 20 25 25 19 42 43 42 43 43 24 44 45 44 45 45 46 47 48 47 48 48 11 27 27 26 50 51 50 51 51 26 53 53 24 25 25 23 55 56 55 56 56 108.1778 107.8268 107.3619 107.5182 99.1195 107.3039 113.3135 116.0165 109.9329 110.7323 113.6 104.0086 108.2725 118.9003 105.9235 105.5367 108.8036 110.3609 109.8011 110.3107 109.8329 107.7235 112.9096 112.4731 104.7857 115.5372 105.5043 104.3518 110.8876 110.7906 104.5981 103.36 114.4675 112.9086 113.1539 110.2025 110.3876 107.5253 108.3179 107.0232 109.166 108.025 113.5981 109.9648 107.1158 108.9495 111.4132 109.3765 106.393 113.2721 108.7851 107.2848 104.3587 110.3081 111.7833 110.0659 112.3079 108.0101 111.2482 111.2404 107.3004 106.2432 113.0276 107.7788 111.8445 110.0595 110.0379 108.5941 109.4254 106.7355 110.9321 113.1079 112.7147 106.9343 106.8395 105.8917 116.3201 124.1212 119.5331 111.8686 109.5789 108.6909 109.0404 111.3065 106.1883 113.5863 109.4689 110.6382 107.8723 108.6217 106.3662 111.9678 111.5199 112.2605 106.1131 107.7992 106.831 121.2875 122.4227 116.2898 110.2039 109.1535 111.875 108.5315 108.8226 108.1753 121.2593 121.928 116.699 121.8776 119.919 118.0822 110.6779 108.1676 107.389 109.1321 111.8115 109.583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D195 D196 D197 D198 D199 D200 D201 D202 D203 49 49 49 52 52 52 54 54 54 57 57 57 11 11 11 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 11 11 11 12 12 12 7 7 7 15 15 15 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 17 17 17 29 29 29 8 8 8 10 10 10 29 29 29 9 9 9 14 14 14 30 30 30 9 9 9 13 13 13 30 30 30 1 1 1 7 7 7 23 23 23 1 1 7 7 16 16 7 7 7 31 31 31 32 32 32 10 10 21 21 22 22 10 10 10 19 19 19 22 22 22 10 10 10 19 19 19 21 21 21 8 8 8 34 34 34 35 35 35 9 9 9 37 37 37 38 38 38 13 13 13 25 25 25 13 13 20 20 13 13 13 44 44 44 45 45 45 4 4 4 11 11 11 21 21 50 50 51 51 19 19 53 53 1 1 1 2 2 2 3 3 3 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 11 11 11 14 14 14 16 16 16 27 27 27 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 26 26 26 26 26 26 26 26 26 26 7 16 23 10 12 33 11 15 36 23 55 56 9 15 28 9 15 28 9 15 28 1 16 23 1 16 23 1 16 23 14 31 32 14 31 32 14 31 32 39 40 41 39 40 41 39 40 41 10 17 29 10 17 29 10 17 29 16 34 35 16 34 35 16 34 35 13 14 30 13 14 30 13 14 30 20 37 38 20 37 38 20 37 38 19 21 22 19 21 22 19 21 22 2 12 33 2 12 33 2 12 33 3 15 36 3 15 36 3 15 36 4 27 4 27 4 27 2 10 33 2 10 33 2 10 33 20 25 20 25 20 25 24 44 45 24 44 45 24 44 45 46 47 48 46 47 48 46 47 48 3 11 36 3 11 36 3 11 36 19 42 43 19 42 43 19 42 43 17 42 43 17 42 43 26 53 26 53 26 50 51 26 50 51 26 50 51 5 55 56 5 55 56 6 25 6 25 6 25 6 24 6 24 -167.5383 -53.3687 68.5794 -176.3735 57.6258 -57.9541 64.8028 -176.9596 -59.3021 65.4513 -175.0405 -56.849 177.5425 46.8075 -65.0997 -61.4391 167.8259 55.9188 61.1089 -69.6261 178.4668 75.5732 -43.1855 -166.3903 -38.8558 -157.6145 79.1806 -165.4415 75.7998 -47.4051 55.254 -65.1664 176.8281 164.9352 44.5147 -73.4908 -68.8811 170.6985 52.693 -172.1034 -51.9528 68.1371 78.028 -161.8214 -41.7315 -51.4776 68.673 -171.2371 59.9181 -178.9182 -60.3153 -177.1994 -56.0357 62.5672 -58.7967 62.3669 -179.0301 -32.2186 85.9699 -153.8366 -159.739 -41.5505 78.643 81.6578 -160.1538 -39.9602 175.7649 -51.2901 61.4541 54.5705 -172.4845 -59.7403 -64.0214 68.9237 -178.3322 -176.5598 62.637 -54.7164 -56.2974 -177.1006 65.5459 63.5761 -57.2271 -174.5806 -49.7377 -169.2912 69.7241 178.8228 59.2693 -61.7154 64.1381 -55.4154 -176.4001 -75.5919 48.2292 167.4334 56.0535 179.8746 -60.9212 171.3967 -64.7822 54.422 26.9357 -94.2729 147.7311 145.7615 24.553 -93.443 -90.0087 148.7827 30.7868 -120.5754 59.4482 117.8711 -62.1053 -0.0271 179.9965 73.9987 -50.9295 -170.9925 -164.0689 71.0029 -49.0601 -48.7319 -173.6601 66.2769 49.2475 -132.6057 167.5939 -14.2594 -74.1525 103.9943 163.5979 42.9658 -73.9386 44.5503 -76.0819 167.0138 -72.5656 166.8023 49.8979 76.0037 -165.2625 -45.4136 -163.3729 -44.6391 75.2097 -44.4609 74.2729 -165.8783 -116.7234 4.4903 125.9094 124.9226 -113.8638 7.5554 4.5472 125.7609 -112.82 54.8645 -66.1902 178.1706 176.5155 55.4608 -60.1784 -67.3301 171.6152 55.9759 -52.7324 68.6336 -174.5476 129.0309 -109.6031 7.2157 -4.6554 179.3492 173.4354 -2.56 -55.6257 -174.7253 65.587 65.9016 -53.198 -172.8857 -179.196 61.7044 -57.9833 30.5803 -88.3459 150.2576 -149.4436 91.6302 -29.7663 -147.8512 36.1579 -28.3732 155.6359 89.1321 -86.8587 177.1999 -6.728 -6.6042 169.4679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 342 342 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 57 57 57 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= 24753 NPrTT= 124908 LenC2= 21310 LenP2D= 66381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.82D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00175 0.00237 0.00254 0.00417 0.00471 0.00490 0.00613 0.00714 0.00792 0.00826 0.01132 0.01179 0.01203 0.01272 0.01364 0.01545 0.01619 0.01955 0.02052 0.02279 0.02526 0.02670 0.02717 0.03112 0.03266 0.03509 0.03659 0.03737 0.04040 0.04212 0.04241 0.04335 0.04580 0.04730 0.04793 0.04849 0.04939 0.04955 0.05082 0.05115 0.05217 0.05273 0.05339 0.05369 0.05475 0.05512 0.05558 0.05646 0.05725 0.05803 0.05957 0.06045 0.06145 0.06314 0.06519 0.06869 0.07034 0.07218 0.07282 0.07730 0.07988 0.08161 0.08276 0.08382 0.08426 0.08553 0.08787 0.08970 0.09404 0.09479 0.09823 0.11369 0.11583 0.11702 0.12035 0.12405 0.12812 0.13346 0.13664 0.14394 0.15333 0.15483 0.15751 0.15810 0.15939 0.15976 0.16006 0.16014 0.16051 0.16158 0.16509 0.16669 0.17096 0.18320 0.18443 0.19043 0.19268 0.19644 0.20094 0.21706 0.22014 0.22403 0.22832 0.23036 0.24897 0.25591 0.25806 0.25928 0.26615 0.26746 0.26966 0.27727 0.27759 0.28048 0.28411 0.28493 0.28866 0.29041 0.29349 0.29485 0.30488 0.30864 0.31532 0.32554 0.32830 0.33301 0.33415 0.33575 0.33794 0.33875 0.33935 0.34012 0.34016 0.34046 0.34069 0.34075 0.34107 0.34126 0.34172 0.34188 0.34261 0.34266 0.34281 0.34310 0.34350 0.34374 0.34566 0.34679 0.34810 0.35196 0.35488 0.36744 0.39855 0.41314 0.41912 0.42370 0.48208 0.51575 0.52050 0.52836 0.52959 0.54595 0.80461 0.89896 RFO step: Lambda=-1.52265552D-07. 1 2 3 0.00144112 0.00000226 0.00000000 0.00000186 0.00000038 0.00000038 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 R58 R59 R60 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 A116 A117 A118 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 D195 D196 D197 D198 D199 D200 D201 D202 D203 2.77040 1.90002 2.80653 1.87257 2.80632 1.86781 2.39509 2.73535 1.88883 2.39952 2.95197 2.99960 2.91635 2.93247 2.91311 2.92256 2.10147 2.95024 2.92722 2.09455 2.99892 2.94001 2.10894 2.99732 2.88719 2.93643 2.09112 2.09986 2.91045 2.94767 2.95566 2.09901 2.93383 2.08939 2.08333 2.08556 2.92277 2.09157 2.09769 2.09001 2.07944 2.08595 2.86718 2.59286 2.09864 2.08881 2.91467 2.09733 2.08896 2.07765 2.08917 2.08602 2.88423 2.88684 2.08676 2.09609 2.79079 2.07528 2.09448 2.09483 1.82677 1.88661 1.92114 1.86610 1.72718 1.88134 1.97792 1.99664 1.91381 1.95634 1.98787 1.81573 1.83728 2.08806 1.85513 1.86206 1.89465 1.91210 1.92071 1.91216 1.91673 1.90743 1.98714 1.98903 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0.00013 0.00022 0.00023 -0.00034 -0.00025 -0.00024 0.00015 0.00024 0.00025 0.00032 0.00026 0.00024 0.00089 0.00082 0.00081 0.00041 0.00034 0.00033 0.00038 0.00030 0.00036 0.00027 0.00019 0.00025 0.00032 0.00024 0.00030 -0.00015 -0.00014 -0.00016 0.00004 0.00005 0.00004 -0.00010 -0.00009 -0.00011 -0.00039 -0.00044 -0.00049 -0.00034 -0.00039 -0.00044 -0.00037 -0.00042 -0.00047 -0.00057 -0.00048 -0.00057 -0.00071 -0.00062 -0.00071 -0.00066 -0.00057 -0.00065 0.00011 0.00018 0.00022 0.00006 0.00012 0.00017 -0.00025 -0.00019 -0.00014 -0.00246 -0.00220 -0.00232 -0.00206 -0.00223 -0.00196 0.00009 0.00002 0.00010 0.00001 -0.00005 0.00002 0.00013 0.00006 0.00014 0.00027 -0.00012 0.00037 -0.00002 0.00039 0.00000 -0.00001 -0.00005 -0.00007 0.00003 0.00000 -0.00003 0.00001 -0.00003 -0.00005 -0.00042 -0.00040 -0.00043 -0.00059 -0.00057 -0.00059 -0.00054 -0.00052 -0.00054 -0.00041 -0.00028 -0.00042 -0.00036 -0.00024 -0.00038 -0.00025 -0.00013 -0.00026 -0.00019 -0.00017 -0.00018 -0.00021 -0.00019 -0.00020 -0.00019 -0.00017 -0.00017 0.00000 -0.00003 -0.00004 0.00038 0.00036 0.00034 0.00012 0.00016 -0.00029 -0.00025 -0.00010 -0.00010 -0.00010 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00004 -0.00161 -0.00179 -0.00161 -0.00186 -0.00204 -0.00187 0.00009 0.00021 0.00011 0.00022 0.00015 0.00026 -0.00011 -0.00022 -0.00015 -0.00026 2.77039 1.90008 2.80655 1.87258 2.80632 1.86783 2.39524 2.73531 1.88885 2.39957 2.95176 2.99962 2.91625 2.93246 2.91312 2.92261 2.10150 2.95026 2.92725 2.09458 2.99893 2.94003 2.10895 2.99734 2.88700 2.93647 2.09113 2.09990 2.91042 2.94770 2.95566 2.09901 2.93388 2.08941 2.08334 2.08557 2.92281 2.09158 2.09771 2.08999 2.07946 2.08594 2.86719 2.59289 2.09866 2.08882 2.91469 2.09733 2.08897 2.07765 2.08919 2.08602 2.88428 2.88684 2.08678 2.09610 2.79078 2.07529 2.09459 2.09488 1.82650 1.88670 1.92119 1.86601 1.72737 1.88132 1.97771 1.99658 1.91384 1.95643 1.98753 1.81568 1.83729 2.08800 1.85537 1.86231 1.89481 1.91212 1.92064 1.91215 1.91660 1.90746 1.98702 1.98908 1.83195 1.99996 1.82435 1.80324 1.90813 1.90320 1.89194 1.79796 1.99356 1.96616 1.97094 1.88992 1.94712 1.90020 1.88688 1.86545 1.87663 1.89082 1.98499 1.92407 1.86847 1.91828 1.90775 1.93837 1.88008 1.98276 1.88486 1.86613 1.82287 1.94301 1.97320 1.93079 1.91128 1.88273 1.88479 1.91624 1.91655 1.85683 1.91274 1.97390 1.97196 1.92000 1.89257 1.90791 1.90309 1.86514 1.93085 1.92934 1.96385 1.87280 1.86080 1.90273 2.03241 2.14345 2.10580 1.97018 1.89201 1.92682 1.89095 1.92111 1.85879 1.98774 1.89783 1.90441 1.88628 1.91206 1.87198 1.92117 1.92206 1.95483 1.91450 1.87516 1.87488 2.13856 2.07319 2.07143 1.94635 1.94748 1.92805 1.89850 1.87827 1.86189 2.16217 2.10181 2.01761 2.13297 2.12651 2.02236 1.94737 1.92258 1.93528 1.90994 1.89068 1.85540 -2.26402 -0.31037 1.83590 3.00730 0.80603 -1.23206 1.79850 -2.46702 -0.28635 0.08320 2.20816 -2.02604 3.13502 0.83274 -1.12277 -1.06550 2.91540 0.95989 1.10993 -1.19235 3.13532 1.29290 -0.72905 -2.86726 -0.70174 -2.72369 1.42129 -2.91673 1.34451 -0.79370 0.95220 -1.15338 3.08165 2.85439 0.74880 -1.29935 -1.23595 2.94166 0.89351 -3.07349 -1.00150 1.13039 1.29811 -2.91308 -0.78119 -0.93931 1.13268 -3.01861 1.01882 3.10637 -1.07922 -3.10299 -1.01544 1.08215 -0.99597 1.09158 -3.09401 -0.60993 1.47418 -2.68640 -2.85222 -0.76812 1.35449 1.32741 -2.87167 -0.74906 3.07306 -0.87177 1.08853 0.98552 -2.95931 -0.99901 -1.10958 1.22877 -3.09411 -2.99595 1.14978 -0.88424 -0.91908 -3.05653 1.19263 1.18161 -0.95585 -2.98987 -0.94729 -3.02658 1.11824 3.00266 0.92337 -1.21500 1.04176 -1.03752 3.10729 -1.35420 0.82139 2.88818 0.97808 -3.12951 -1.06272 2.95148 -1.15611 0.91068 0.41013 -1.64611 2.49739 2.43561 0.37936 -1.76032 -1.69110 2.53584 0.39616 -2.63192 0.51404 1.51934 -1.61788 -0.52422 2.62174 1.29219 -0.86683 -2.94437 -2.89128 1.23288 -0.84466 -0.87077 -3.02979 1.17586 0.89181 -2.30881 2.94968 -0.25094 -1.24743 1.83514 2.81651 0.71218 -1.32437 0.76740 -1.33693 2.90970 -1.28819 2.89066 0.85411 1.12146 -3.04872 -0.96352 -3.09152 -0.97852 1.10669 -1.00173 1.11128 -3.08670 -1.90262 0.13270 2.23333 2.28824 -1.95963 0.14101 0.21536 2.25068 -1.93187 0.87216 -1.22275 3.03058 3.01635 0.92144 -1.10842 -1.23357 2.95470 0.92485 -0.88280 1.21273 -3.04437 2.31646 -1.87120 0.15489 -0.08914 3.11572 2.99101 -0.08731 -0.95763 -3.08470 1.13034 1.15317 -0.97390 -3.04205 -3.09573 1.06038 -1.00777 -0.09741 -2.22967 2.03766 3.03998 0.90772 -1.10813 -2.59649 0.60003 -0.44134 2.75517 1.56952 -1.51715 3.10416 -0.09213 -0.09792 2.98897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000013 0.009834 0.001441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.300983e-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 R58 R59 R60 1 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 24 24 24 25 25 27 27 11 49 14 52 16 54 23 27 57 26 8 11 12 18 9 15 28 10 17 29 13 14 30 16 23 14 31 32 19 21 22 33 16 34 35 36 20 37 38 39 40 41 20 25 42 43 24 44 45 46 47 48 27 26 50 51 26 53 55 56 1.466 1.0054 1.4852 0.9909 1.485 0.9884 1.2674 1.4475 0.9995 1.2698 1.5621 1.5873 1.5433 1.5518 1.5416 1.5466 1.1121 1.5612 1.549 1.1084 1.587 1.5558 1.116 1.5861 1.5278 1.5539 1.1066 1.1112 1.5401 1.5598 1.5641 1.1107 1.5525 1.1057 1.1025 1.1036 1.5467 1.1068 1.1101 1.106 1.1004 1.1038 1.5172 1.3721 1.1106 1.1053 1.5424 1.1099 1.1054 1.0994 1.1055 1.1039 1.5263 1.5276 1.1043 1.1092 1.4768 1.0982 1.1083 1.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A116 A117 A118 11 14 16 27 8 8 8 11 11 12 7 7 7 9 9 15 8 8 8 10 10 17 9 9 9 13 13 14 1 1 1 7 7 16 7 7 7 14 14 31 10 10 10 19 19 21 2 2 2 10 10 12 8 8 8 16 16 34 3 3 3 11 11 15 9 9 9 20 20 37 7 7 7 39 39 40 13 13 20 17 17 17 19 19 42 13 13 13 24 24 44 13 13 13 46 46 47 4 4 11 21 21 21 26 26 50 19 19 26 6 6 24 5 5 5 23 23 55 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 49 52 54 57 11 12 18 12 18 18 9 15 28 15 28 28 10 17 29 17 29 29 13 14 30 14 30 30 7 16 23 16 23 23 14 31 32 31 32 32 19 21 22 21 22 22 10 12 33 12 33 33 16 34 35 34 35 35 11 15 36 15 36 36 20 37 38 37 38 38 39 40 41 40 41 41 20 25 25 19 42 43 42 43 43 24 44 45 44 45 45 46 47 48 47 48 48 11 27 27 26 50 51 50 51 51 26 53 53 24 25 25 23 55 56 55 56 56 104.6663 108.0946 110.0733 106.9199 98.9604 107.793 113.3264 114.3993 109.6533 112.0901 113.8968 104.0336 105.2681 119.637 106.2912 106.6883 108.5557 109.5554 110.0483 109.5588 109.8206 109.2874 113.855 113.9628 104.96 114.5897 104.5253 103.3176 109.3287 109.0485 108.3905 103.0178 114.2437 112.6352 112.9335 108.2826 111.5656 108.8767 108.101 106.8797 107.5297 108.3294 113.7342 110.239 107.0554 109.9098 109.3049 111.0563 107.7208 113.6048 107.9962 106.9239 104.4338 111.3299 113.0517 110.6324 109.5109 107.8736 107.9802 109.7981 109.8079 106.3933 109.5969 113.0934 112.9865 110.0079 108.4361 109.3148 109.0389 106.8639 110.6337 110.55 112.5171 107.2931 106.6184 109.0187 116.4499 122.8132 120.6507 112.8812 108.406 110.3973 108.3444 110.0726 106.5004 113.8915 108.7348 109.1157 108.0748 109.5539 107.2563 110.0747 110.1269 112.0038 109.6914 107.4386 107.4228 122.5428 118.7802 118.6766 111.5219 111.58 110.4713 108.775 107.6138 106.6785 123.8833 120.4252 115.6006 122.2109 121.8406 115.8714 111.5724 110.1617 110.8779 109.4092 108.3422 106.3187 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D195 D196 D197 D198 D199 D200 D201 D202 49 49 49 52 52 52 54 54 54 57 57 57 11 11 11 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 11 11 11 12 12 12 7 7 7 15 15 15 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 17 17 17 29 29 29 8 8 8 10 10 10 29 29 29 9 9 9 14 14 14 30 30 30 9 9 9 13 13 13 30 30 30 1 1 1 7 7 7 23 23 23 1 1 7 7 16 16 7 7 7 31 31 31 32 32 32 10 10 21 21 22 22 10 10 10 19 19 19 22 22 22 10 10 10 19 19 19 21 21 21 8 8 8 34 34 34 35 35 35 9 9 9 37 37 37 38 38 38 13 13 13 25 25 25 13 13 20 20 13 13 13 44 44 44 45 45 45 4 4 4 11 11 11 21 21 50 50 51 51 19 19 53 1 1 1 2 2 2 3 3 3 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 11 11 11 14 14 14 16 16 16 27 27 27 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 26 26 26 26 26 26 26 26 26 7 16 23 10 12 33 11 15 36 23 55 56 9 15 28 9 15 28 9 15 28 1 16 23 1 16 23 1 16 23 14 31 32 14 31 32 14 31 32 39 40 41 39 40 41 39 40 41 10 17 29 10 17 29 10 17 29 16 34 35 16 34 35 16 34 35 13 14 30 13 14 30 13 14 30 20 37 38 20 37 38 20 37 38 19 21 22 19 21 22 19 21 22 2 12 33 2 12 33 2 12 33 3 15 36 3 15 36 3 15 36 4 27 4 27 4 27 2 10 33 2 10 33 2 10 33 20 25 20 25 20 25 24 44 45 24 44 45 24 44 45 46 47 48 46 47 48 46 47 48 3 11 36 3 11 36 3 11 36 19 42 43 19 42 43 19 42 43 17 42 43 17 42 43 26 53 26 53 26 50 51 26 50 51 26 50 51 5 55 56 5 55 56 6 25 6 25 6 25 6 24 6 -129.7468 -17.8063 105.1409 172.3751 46.2537 -70.5213 103.0716 -141.3219 -16.3799 4.7022 126.4268 -116.1602 179.6571 47.7246 -64.3033 -61.015 167.0525 55.0246 63.6308 -68.3017 179.6705 74.0836 -41.7703 -164.2728 -40.1976 -156.0515 81.4459 -167.1023 77.0438 -45.4587 54.5216 -66.1264 176.5255 163.4989 42.8509 -74.4972 -70.8628 168.4893 51.1411 -176.1352 -57.4248 64.7264 74.3464 -166.9432 -44.792 -53.8486 64.8618 -172.987 58.3667 177.9694 -61.8478 -177.7691 -58.1664 62.0164 -57.0733 62.5294 -177.2878 -34.9647 84.4494 -153.9331 -163.4714 -44.0574 77.5602 76.0315 -164.5544 -42.9368 176.0513 -49.9663 62.3473 56.4508 -169.5669 -57.2533 -63.5928 70.3896 -177.2968 -171.6469 65.8853 -50.6544 -52.6618 -175.1296 68.3306 67.7071 -54.7608 -171.3005 -54.2531 -173.3847 64.0984 172.0591 52.9274 -69.5894 59.7099 -59.4217 178.0614 -77.5573 47.0901 165.5132 56.0804 -179.2721 -60.849 169.145 -66.2075 52.2155 23.4924 -94.3255 143.0774 139.5467 21.7288 -100.8683 -96.8785 145.3036 22.7065 -150.6567 29.5786 87.185 -92.5797 -29.9082 150.3271 74.0323 -49.6669 -168.7052 -165.659 70.6418 -48.3966 -49.8986 -173.5978 67.3638 51.0815 -132.2781 168.9834 -14.3763 -71.4945 105.1459 161.3751 40.8074 -75.8767 43.967 -76.6006 166.7152 -73.8085 165.6239 48.9398 64.279 -174.6559 -55.1809 -177.0974 -56.0323 63.4427 -57.3638 63.7013 -176.8237 -108.9889 7.6192 127.9845 131.1272 -112.2647 8.1005 12.3538 128.9619 -110.6729 49.982 -70.0488 173.6495 172.8362 52.8053 -63.4964 -70.6676 169.3015 52.9998 -50.5805 69.4857 -174.427 132.7016 -107.2323 8.855 -5.1143 178.5087 171.3891 -4.9879 -54.8623 -176.7348 64.7694 66.0745 -55.798 -174.2938 -177.3703 60.7572 -57.7386 -5.4894 -127.6482 116.8418 174.2843 52.1255 -63.3845 -148.773 34.3673 -25.2933 157.8471 89.9186 -86.9411 177.8617 -5.266 -5.6022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 348.22109999999975 AuxInfo=1/0/N:22,18,20,17,24,21,25,15,12,27,19,26,9,8,14,16,23,10,13,7,11,5,6,2,3,4,1/CRV:7.3,11.3,12.3,17.3,23.1,26.1/rA:57OOOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s10;s2s10s12;s8;s3s11s15;s9;s7;s13;s17s19;s13;s13;s4s11;s21;s19;s6s24s25;s5s23;s8;s9;s10;s12;s12;s14;s15;s15;s16;s17;s17;s18;s18;s18;s20;s20;s21;s21;s22;s22;s22;s1;s24;s24;s2;s25;s3;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4394664 0.1019759 0.0925619 -18.73478 -9.99916 -9.97143 -9.96888 -9.96092 -9.95993 -9.95640 -9.93106 -9.92723 -9.92341 -9.91574 -9.90571 -9.90523 -9.90258 -9.90094 -9.89767 -9.89741 -9.89521 -9.89400 -9.89310 -9.89236 -9.87964 -1.00824 -0.98674 -0.96197 -0.96103 -0.95940 -0.95180 -0.80661 -0.78970 -0.74127 -0.72858 -0.71280 -0.69501 -0.68476 -0.66844 -0.65795 -0.64209 -0.62803 -0.60537 -0.58322 -0.57183 -0.55748 -0.54728 -0.52746 -0.51891 -0.50768 -0.50705 -0.49577 -0.47240 -0.46691 -0.46039 -0.45441 -0.45147 -0.44702 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0.38444 0.39576 0.40118 0.40570 0.41223 0.41416 0.41515 0.42810 0.43669 0.43772 0.44299 0.44792 0.45759 0.46025 0.46540 0.46945 0.47330 0.48003 0.49028 0.49646 0.50926 0.51080 0.51508 0.52214 0.53503 0.53711 0.54407 0.55436 0.55669 0.56209 0.56764 0.57585 0.57842 0.58759 0.59978 0.60769 0.61630 0.62861 0.63271 0.63970 0.64724 0.65641 0.66097 0.67741 0.68459 0.69465 0.71174 0.72736 0.73580 0.75020 0.77150 0.78041 0.78668 0.79840 0.80870 0.82579 0.83265 0.84855 0.85454 0.86270 0.87040 0.87918 0.88799 0.89325 0.90187 0.91427 0.91670 0.93047 0.93508 0.94708 0.95286 0.96583 0.97416 0.97943 0.98271 0.99515 1.00397 1.01256 1.01693 1.02549 1.04176 1.05135 1.06094 1.08048 1.08749 1.09927 1.10773 1.13603 1.14153 1.14630 1.15060 1.15966 1.17666 1.18114 1.19248 1.20054 1.20429 1.21689 1.22109 1.22640 1.24714 1.25958 1.27047 1.28276 1.30025 1.33285 1.33466 1.34131 1.34618 1.37899 1.38599 1.40468 1.43974 1.48461 1.48970 1.52993 1.61828 1.65478 1.67541 1.70959 1.72500 1.77584 1.83696 1.84516 22.37653 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0.02465 0.00327 0.00759 0.02122 0.01807 0.00166 -0.00169 0.00189 0.00387 -0.00382 0.00321 -0.00859 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 3.2738 -0.9272 -0.3392 3.4195 -217.2320 -158.2721 -160.9617 5.8535 26.0833 -3.7559 -38.4101 20.5498 17.8603 5.8535 26.0833 -3.7559 229.2885 -17.5553 17.5035 -60.2120 57.5914 1.8898 49.4256 0.6883 -10.2224 0.7649 -14723.5177 -2339.7827 -1002.6968 490.7530 1264.8155 1.0233 20.4778 48.2848 -9.1496 -2454.2176 -2072.5032 -541.8754 -15.9088 -59.2779 -15.3273 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22109999999975 AuxInfo=1/0/N:22,18,20,17,24,21,25,15,12,27,19,26,9,8,14,16,23,10,13,7,11,5,6,2,3,4,1/CRV:7.3,11.3,12.3,17.3,23.1,26.1/rA:57OOOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s10;s2s10s12;s8;s3s11s15;s9;s7;s13;s17s19;s13;s13;s4s11;s21;s19;s6s24s25;s5s23;s8;s9;s10;s12;s12;s14;s15;s15;s16;s17;s17;s18;s18;s18;s20;s20;s21;s21;s22;s22;s22;s1;s24;s24;s2;s25;s3;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4236185 0.0995594 0.0910984 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= 306 308 309 309 312 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 24753 NPrTT= 124908 LenC2= 21221 LenP2D= 65905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.96D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 307 308 308 310 311 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1267.27055259544 -1266.76678375232 0.503768843117 -1264.82564548379 1.941138268527 -1267.70210698979 -2.876461505996 -1267.85803795741 -0.155930967620 -1267.87868816434 -0.020650206931 -1267.88567822361 -0.006990059276 -1267.88614693731 -0.000468713696 -1267.88619703807 -0.000050100756 -1267.88620251717 -0.000005479105 -1267.88663667433 -0.000434157158 -1267.88664935727 -0.000012682935 -1267.88664282748 0.000006529788 -1267.88665148455 -0.000008657077 -1267.88665178905 -0.000000304492 -1267.88665180596 -0.000000016916 -1267.88665180629 -0.000000000327 -1267.88665180640 -0.000000000111 -1267.88665180647 -0.000000000069 -1267.88665181 19 1.263492374027e+03 -8.536641451677e+03 3.217507951344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 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. 1.28802506e+00 -3.64792899e-01 -1.33461325e-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 55 56 57 8 8 8 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 -0.020073715 -0.016255309 0.024852279 -0.013253430 0.000758099 -0.035811379 -0.002306091 0.019355268 0.024672978 0.039712180 0.015793649 -0.017309063 0.026500383 -0.023802398 -0.008352122 -0.052333567 0.004127731 0.029713164 -0.012441971 -0.006842150 0.004768027 -0.009066680 0.002961349 -0.002834493 0.001552105 -0.001359217 0.006865018 0.003199868 0.002990131 -0.010018684 -0.003176225 -0.002705029 -0.025089224 -0.001688132 0.006447251 0.004677309 0.001225672 -0.008377367 0.006451191 -0.000855845 0.013185050 0.019927035 -0.003397807 0.001559694 0.000414830 -0.013388330 0.006572205 -0.023520165 0.006052120 -0.001525161 -0.002911788 0.002808347 0.006295237 0.000630981 0.023073646 0.006921938 -0.009622936 -0.004122834 0.000665133 0.002369867 0.006089607 0.000690743 -0.003266624 -0.002729015 -0.001970823 -0.007834640 -0.026673670 -0.012693913 -0.001318201 0.004796145 -0.002049685 0.005560404 -0.012379770 -0.017436168 0.007249111 0.027988352 0.009612165 -0.020331769 -0.006091718 0.001566683 0.008990292 0.001254975 -0.004440270 0.006037520 0.000800928 -0.001862280 -0.009031060 -0.000718016 0.000328016 0.006561702 0.003244221 0.003096201 0.006188676 0.002468570 -0.009599468 -0.001089821 -0.005002727 -0.003169510 0.012765043 -0.000064608 0.002913140 -0.005870108 0.002446871 0.004893650 0.002541408 0.005282792 -0.009586580 -0.005094387 0.004542046 0.005019112 -0.002440059 0.000634684 0.000318150 0.007429043 0.003035637 -0.006128822 -0.000874884 -0.006413127 -0.002613839 0.001732575 0.006331846 0.005581250 -0.000562347 0.001334191 -0.001082408 -0.008637993 -0.006415592 0.002613393 0.001350981 0.002639150 0.002402552 0.006164562 0.004791205 -0.004139163 -0.003467012 0.005682800 -0.003001012 0.001154833 -0.006789182 0.003621042 0.000351450 0.004177167 0.002015695 -0.003370273 0.006346828 0.015259670 0.010737570 -0.006157172 -0.003826839 0.001491191 -0.002598002 -0.002220070 -0.007216604 0.008325112 -0.013184660 -0.003956696 -0.003944329 0.006264845 0.001723862 0.021395401 0.003024740 -0.000129569 -0.001172835 -0.005041469 -0.006230094 -0.015709904 0.002826398 0.002355986 0.011231442 0.005233428 0.010463106 0.052333567 0.010968320 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1267.93512082511 -1267.93600834498 -0.000887519868 -1267.93600386120 0.000004483774 -1267.93601952826 -0.000015667053 -1267.93602350129 -0.000003973030 -1267.93627817677 -0.000254675483 -1267.93628694491 -0.000008768138 -1267.93628601686 0.000000928043 -1267.93628705321 -0.000001036346 -1267.93628708071 -0.000000027503 -1267.93628708146 -0.000000000745 -1267.93628708169 -0.000000000233 -1267.93628708183 -0.000000000142 -1267.93628708 13 1.261762273695e+03 -8.469685371119e+03 3.185162590866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.025684 0.043191 0.059911 0.061672 0.068423 0.072971 0.077417 0.081690 0.084525 0.093282 0.097237 0.100019 0.101659 0.110051 0.112094 0.116673 0.120891 0.121184 0.125526 0.129080 0.131485 0.135349 0.139304 0.141528 0.145593 0.148295 0.151361 0.156545 0.160672 0.164462 0.169650 0.172800 0.174985 0.179076 0.181977 0.185258 0.188199 0.193920 0.195615 0.198957 0.203877 0.210112 0.212809 0.218150 0.221056 0.222936 0.229334 0.230707 0.235459 0.236416 0.244892 0.253095 0.258739 0.264321 0.269914 0.280037 0.281054 0.291661 0.295022 0.298981 0.301160 0.313224 0.313979 0.317439 0.330291 0.331897 0.336375 0.338097 0.348192 0.350734 0.357628 0.368087 0.372229 0.375825 0.381009 0.384497 0.389999 0.396079 0.404619 0.408545 0.412201 0.420755 0.426008 0.429236 0.434797 0.446005 0.449688 0.453477 0.456930 0.460714 0.470737 0.475188 0.487579 0.496895 0.505922 0.508329 0.516549 0.520686 0.532390 0.536575 0.542254 0.548333 0.557369 0.561827 0.567544 0.575880 0.580393 0.580808 0.603789 0.608400 0.615553 0.627587 0.643752 0.650062 0.657435 0.664385 0.674239 0.681239 0.700211 0.713799 0.724473 0.738443 0.755801 0.774190 0.778746 0.796752 0.797320 0.818224 0.820306 0.825885 0.827743 0.839448 0.854238 0.862847 0.874644 0.880502 0.891532 0.900147 0.910489 0.917698 0.922505 0.934804 0.939401 0.947173 0.957896 0.966069 0.968085 0.978670 0.981562 0.987584 1.003961 1.013513 1.020926 1.022729 1.036274 1.044789 1.056494 1.067342 1.080212 1.085568 1.113018 1.118829 1.127863 1.134704 1.146578 1.150323 1.165998 1.173161 1.184195 1.197399 1.197960 1.213729 1.217929 1.229357 1.239750 1.244124 1.268470 1.286643 1.291304 1.324213 1.333160 1.339856 1.355473 1.388962 1.392256 1.425097 1.453096 1.492553 1.535409 1.603788 1.639364 1.649377 1.669328 1.710601 1.744578 1.816532 1.835100 22.368725 22.439360 22.510913 22.545649 22.560437 22.580057 22.597751 22.602455 22.609586 22.629845 22.642772 22.660657 22.673936 22.676864 22.687941 22.702865 22.715132 22.735867 22.748685 22.764475 22.791057 41.469736 41.489239 41.526962 41.537321 41.570198 41.586923 29.118467 29.116905 29.116918 29.117857 29.118726 29.117307 15.953257 15.957241 15.959187 15.956592 15.959429 15.956787 15.957852 15.954814 15.958357 15.957040 15.956733 15.955712 15.955711 15.955295 15.955849 15.956891 15.956759 15.952791 15.955203 15.955129 15.955388 2.490184 2.470830 2.621413 2.517999 2.621203 2.633723 1.387378 1.412206 1.467771 1.458503 1.466409 1.664261 1.556318 1.541464 1.557045 1.518198 1.475575 1.480856 1.445008 1.514589 1.471403 1.521801 1.453999 1.517831 1.327426 1.594627 1.604243 1.541596 1.320698 1.260006 1.220960 1.270953 1.730845 1.247043 1.259534 1.188824 1.157721 1.143774 1.353440 1.431754 1.305799 1.731313 1.560560 1.262477 1.295814 1.301402 1.314530 1.288351 1.498570 1.337609 1.525895 1.372264 1.550457 1.535027 1.556456 1.381363 1.640001 1.496500 1.551905 1.699689 1.474309 1.633979 2.251018 1.382261 1.441824 1.672928 1.795627 2.200868 2.008017 1.634670 2.197720 1.620642 2.057212 2.269146 2.327323 2.072179 1.817551 1.662687 1.611364 1.432161 1.762740 1.357625 1.585404 1.163224 1.216797 1.503157 1.348773 1.331623 1.472411 1.384506 1.297620 1.288037 1.340820 1.309789 1.472713 1.388108 1.369246 1.218517 1.423720 1.412134 1.297379 1.689468 1.261324 1.481615 1.513415 1.691223 1.322819 1.416702 1.392781 1.524572 1.336928 1.422581 1.340774 1.558433 1.494919 1.564112 1.440403 1.590937 1.348343 1.627305 1.496621 1.579285 1.592514 1.510528 1.642261 1.622775 1.743388 1.639397 1.594552 1.690308 1.643393 1.757807 1.982733 1.785609 1.671483 1.689741 1.710467 1.610936 1.405399 1.725582 1.901294 1.514215 1.712304 1.874240 1.838336 1.979195 1.997591 2.150175 1.842935 1.962161 2.286367 2.109207 2.146216 1.969985 2.054847 2.532597 2.186152 2.353986 2.110853 1.971930 1.996768 2.361372 1.913209 2.173683 2.358972 2.008964 1.888324 2.139053 2.025018 2.182270 2.178340 2.085524 2.111869 2.250237 2.295711 2.255442 2.290642 2.219373 2.196090 2.392479 2.385385 2.135205 2.166404 2.144266 2.137664 2.352915 2.368408 2.255368 2.155152 2.013335 2.203109 2.189580 2.219199 2.140943 2.158052 2.242893 2.246437 2.079219 2.163122 2.420477 2.595704 2.357295 2.513370 2.554852 2.567860 2.624625 2.592412 2.863915 2.677964 2.649090 2.655232 2.598203 2.697748 2.707707 2.663752 2.797150 2.725617 2.861202 2.750140 2.745322 2.852554 2.895140 2.898222 2.913262 2.780368 2.954284 2.913951 2.866199 2.872807 2.905648 2.952053 2.904254 2.836562 3.014805 2.973564 2.928338 2.897853 2.883695 2.848502 2.796301 2.846643 2.737644 2.833092 2.845417 2.850607 2.794427 2.762857 2.901480 2.792594 2.804681 2.754032 2.775041 2.900084 3.011229 2.794919 2.829084 2.894272 2.807732 2.872665 2.846384 2.972940 2.993608 2.922612 3.105534 2.972152 3.100239 3.441302 3.311414 3.734766 4.415583 3.715871 4.871286 5.073066 5.069850 4.782368 5.258859 57.418756 57.417403 57.415864 57.410754 57.401705 57.400073 57.406883 57.410607 57.392941 57.406667 57.390131 57.402856 57.382191 57.392683 57.396301 57.387433 57.394191 57.397223 57.398680 57.394451 57.407545 105.848522 105.851073 105.847001 105.841687 105.842999 105.842533 1.261762273695D+03 PT49483.900S 2017-07-27T13:19:41.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13226 0.85945 0.93871 0.92169 1.17941 1.28807 1.00415 0.37163 0.45332 0.26215 1.13224 0.85953 0.93694 0.91633 1.28038 1.10491 1.09440 0.45542 0.31181 0.32969 1.13230 0.85946 0.94422 0.91279 1.05470 1.21050 1.20015 0.24973 0.45740 0.40864 1.13249 0.85915 0.97632 0.85569 1.14236 1.27825 0.96501 0.26335 0.38592 0.29507 1.13228 0.85951 0.94611 0.89143 1.05103 1.24718 1.16932 0.28874 0.45916 0.35893 1.13247 0.85921 0.97352 0.84727 1.05769 1.35491 0.98156 0.24235 0.44609 0.31468 1.17434 0.81378 0.71710 0.56220 0.84028 0.88245 0.86342 -0.05780 -0.03954 -0.14288 1.17427 0.81387 0.71660 0.60954 0.87374 0.84998 0.91681 0.02243 0.02757 0.14221 1.17427 0.81388 0.71683 0.60774 0.86796 0.86020 0.90923 0.05218 0.03458 0.13264 1.17434 0.81388 0.71691 0.64802 0.84981 0.85816 0.90197 -0.00939 0.03332 0.18489 1.17433 0.81363 0.73377 0.55538 0.92219 0.91986 0.72697 0.12433 0.04558 -0.03520 1.17424 0.81398 0.71781 0.68702 0.86952 0.88889 0.92787 0.07790 0.16297 0.33411 1.17433 0.81372 0.71517 0.62741 0.85453 0.85890 0.86943 0.00882 -0.10749 -0.08286 1.17438 0.81389 0.73032 0.66193 0.90460 0.90952 0.74941 0.07422 0.20979 -0.02523 1.17421 0.81410 0.72020 0.64382 0.85100 0.91476 0.92957 0.06996 0.19277 0.28807 1.17434 0.81397 0.73691 0.55976 0.90989 0.82120 0.84906 0.16447 0.05952 0.07796 1.17423 0.81412 0.72197 0.64183 0.86954 0.89655 0.91850 0.05109 0.17052 0.23734 1.17418 0.81418 0.71908 0.74669 0.94673 0.92031 0.86836 0.25834 0.23143 0.16376 1.17448 0.81373 0.76061 0.38155 0.90346 0.89644 0.74834 -0.10593 -0.22791 0.10222 1.17418 0.81409 0.71947 0.69525 0.89363 0.89589 0.91895 0.15598 0.15516 0.22885 1.17425 0.81413 0.72087 0.65074 0.87063 0.90343 0.90545 0.06813 0.21153 0.21224 1.17420 0.81417 0.72312 0.72058 0.92869 0.93812 0.85979 0.21663 0.27551 0.15454 1.17458 0.81351 0.79414 0.35050 0.87219 0.91908 0.69702 0.14747 0.05044 0.14864 1.17418 0.81409 0.72403 0.64598 0.88531 0.89296 0.93760 0.09655 0.14829 0.25153 1.17434 0.81388 0.74568 0.62486 0.90824 0.92216 0.81439 0.16514 0.23160 0.23025 1.17458 0.81385 0.79432 0.33570 0.82955 0.93885 0.72077 0.06307 0.03288 0.12936 1.17425 0.81409 0.74335 0.60618 0.78222 0.89808 0.97545 0.04682 0.13582 0.23321 0.51826 0.20609 0.52365 0.21937 0.51721 0.25769 0.51355 0.22402 0.52392 0.25291 0.52877 0.24528 0.51987 0.23377 0.51505 0.23278 0.51973 0.22767 0.52105 0.24377 0.51834 0.25409 0.51711 0.27718 0.51234 0.20075 0.51778 0.24988 0.51558 0.25201 0.51785 0.24474 0.51887 0.26282 0.52024 0.24863 0.51208 0.23410 0.51623 0.26094 0.51678 0.25987 0.49269 0.17040 0.51282 0.24415 0.51367 0.23784 0.49889 0.15826 0.51632 0.21333 0.49859 0.15510 0.51618 0.24441 0.51872 0.22457 0.49931 0.16042 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 55 56 57 O O O 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 -0.410844 -0.421634 -0.429875 -0.153616 -0.403682 -0.209758 0.386656 -0.147029 -0.169511 -0.171915 0.019168 -0.654308 0.268034 -0.202823 -0.598454 -0.167078 -0.495691 -0.843060 0.553000 -0.651462 -0.531399 -0.805358 0.032420 -0.570515 -0.630552 0.167070 -0.409473 0.275642 0.256977 0.225109 0.262438 0.223163 0.225950 0.246357 0.252165 0.252602 0.235181 0.227572 0.205706 0.286910 0.232345 0.232411 0.237410 0.218305 0.231134 0.253811 0.222826 0.223342 0.336914 0.243029 0.248490 0.342844 0.270350 0.346315 0.239416 0.256710 0.340265 0.00000 -18.73695 -10.00977 -9.98297 -9.98079 -9.97281 -9.96491 -9.95943 -9.93545 -9.93077 -9.92977 -9.91916 -9.91346 -9.91219 -9.91035 -9.91026 -9.90966 -9.90673 -9.90094 -9.90067 -9.89776 -9.89215 -9.88164 -0.99076 -0.97487 -0.93984 -0.93755 -0.92859 -0.92837 -0.80307 -0.78473 -0.73739 -0.72755 -0.70915 -0.69198 -0.68037 -0.66803 -0.65574 -0.63829 -0.62235 -0.60552 -0.58180 -0.57035 -0.55548 -0.54630 -0.52384 -0.50949 -0.49877 -0.49834 -0.48963 -0.47445 -0.46633 -0.45027 -0.44678 -0.44240 -0.43194 -0.42859 -0.42647 -0.41536 -0.41221 -0.40722 -0.39570 -0.39397 -0.38692 -0.37620 -0.37265 -0.37052 -0.36285 -0.36130 -0.35945 -0.35627 -0.35435 -0.34640 -0.33836 -0.33449 -0.33330 -0.32866 -0.32461 -0.32187 -0.31677 -0.31218 -0.30860 -0.29970 -0.29962 -0.29328 -0.29124 -0.28665 -0.28565 -0.27965 -0.26903 -0.26452 -0.25977 -0.25536 -0.23006 -0.22709 -0.22444 -0.21710 -0.18418 -0.09609 -0.08335 -0.00603 0.01833 0.02568 0.04319 0.05991 0.06167 0.06842 0.07297 0.07742 0.08169 0.08453 0.09328 0.09724 0.10002 0.10166 0.11005 0.11209 0.11667 0.12089 0.12118 0.12553 0.12908 0.13149 0.13535 0.13930 0.14153 0.14559 0.14829 0.15136 0.15654 0.16067 0.16446 0.16965 0.17280 0.17499 0.17908 0.18198 0.18526 0.18820 0.19392 0.19562 0.19896 0.20388 0.21011 0.21281 0.21815 0.22106 0.22294 0.22933 0.23071 0.23546 0.23642 0.24489 0.25310 0.25874 0.26432 0.26991 0.28004 0.28105 0.29166 0.29502 0.29898 0.30116 0.31322 0.31398 0.31744 0.33029 0.33190 0.33637 0.33810 0.34819 0.35073 0.35763 0.36809 0.37223 0.37583 0.38101 0.38450 0.39000 0.39608 0.40462 0.40855 0.41220 0.42075 0.42601 0.42924 0.43480 0.44600 0.44969 0.45348 0.45693 0.46071 0.47074 0.47519 0.48758 0.49689 0.50592 0.50833 0.51655 0.52069 0.53239 0.53657 0.54225 0.54833 0.55737 0.56183 0.56754 0.57588 0.58039 0.58081 0.60379 0.60840 0.61555 0.62759 0.64375 0.65006 0.65744 0.66438 0.67424 0.68124 0.70021 0.71380 0.72447 0.73844 0.75580 0.77419 0.77875 0.79675 0.79732 0.81822 0.82031 0.82589 0.82774 0.83945 0.85424 0.86285 0.87464 0.88050 0.89153 0.90015 0.91049 0.91770 0.92250 0.93480 0.93940 0.94717 0.95790 0.96607 0.96808 0.97867 0.98156 0.98758 1.00396 1.01351 1.02093 1.02273 1.03627 1.04479 1.05649 1.06734 1.08021 1.08557 1.11302 1.11883 1.12786 1.13470 1.14658 1.15032 1.16600 1.17316 1.18420 1.19740 1.19796 1.21373 1.21793 1.22936 1.23975 1.24412 1.26847 1.28664 1.29130 1.32421 1.33316 1.33986 1.35547 1.38896 1.39226 1.42510 1.45310 1.49255 1.53541 1.60379 1.63936 1.64938 1.66933 1.71060 1.74458 1.81653 1.83510 22.36873 22.43936 22.51091 22.54565 22.56044 22.58006 22.59775 22.60246 22.60959 22.62984 22.64277 22.66066 22.67394 22.67686 22.68794 22.70287 22.71513 22.73587 22.74869 22.76448 22.79106 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0.71824 0.70211 0.88166 0.88937 0.91554 0.15383 0.15420 0.23478 1.17428 0.81416 0.71924 0.66956 0.86245 0.89775 0.90347 0.06703 0.19221 0.19975 1.17423 0.81419 0.72144 0.73298 0.92581 0.94103 0.84470 0.21838 0.27247 0.14838 1.17467 0.81355 0.79243 0.41495 0.81780 0.83544 0.78869 0.13401 0.11107 0.06596 1.17424 0.81411 0.72154 0.67132 0.87414 0.88728 0.92591 0.10559 0.16138 0.23602 1.17437 0.81393 0.74480 0.63182 0.89339 0.91910 0.81260 0.15813 0.21230 0.22978 1.17465 0.81389 0.79255 0.35086 0.81716 0.92802 0.71259 0.06267 0.03388 0.13501 1.17433 0.81413 0.74228 0.61742 0.83298 0.86191 0.92487 0.12347 0.13877 0.13170 0.51405 0.22353 0.51711 0.22405 0.51204 0.26864 0.50661 0.22318 0.51407 0.27599 0.52102 0.25451 0.51418 0.23612 0.51102 0.24001 0.51373 0.20620 0.51637 0.25891 0.51359 0.26948 0.51167 0.27081 0.50904 0.21386 0.51343 0.25676 0.50951 0.26326 0.51369 0.25196 0.51428 0.27375 0.51517 0.25202 0.50612 0.21595 0.51248 0.27054 0.51407 0.27486 0.46176 0.16003 0.50890 0.24713 0.50768 0.25905 0.48915 0.16833 0.51111 0.23467 0.48365 0.14533 0.50883 0.24887 0.50349 0.24802 0.47136 0.16239 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 55 56 57 O O O 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 -0.467589 -0.458966 -0.476073 -0.243875 -0.446270 -0.236793 0.380474 -0.107914 -0.188970 -0.155837 0.095658 -0.638007 0.241597 -0.155986 -0.580860 -0.246862 -0.473640 -0.832983 0.535307 -0.638072 -0.499906 -0.793628 0.051429 -0.571525 -0.590215 0.178715 -0.361854 0.262416 0.258847 0.219325 0.270215 0.209934 0.224469 0.249691 0.248970 0.280069 0.224724 0.216926 0.217517 0.277097 0.229812 0.227235 0.234348 0.211970 0.232813 0.277936 0.216987 0.211077 0.378208 0.243967 0.233274 0.342525 0.254221 0.371020 0.242303 0.248493 0.366256 0.00000 1.63433167e+00 9.20530190e-01 -8.17260404e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1541 2.3398 -2.0773 5.2005 -216.7886 -155.0822 -167.2385 18.1404 14.6099 0.4405 -37.0855 24.6209 12.4646 18.1404 14.6099 0.4405 292.7573 37.8601 7.8644 -36.5580 131.7995 -93.9441 25.7302 13.8242 -10.8130 25.0178 -14942.1395 -2324.0661 -1121.2330 844.9487 719.2727 254.0101 29.1559 -7.8008 -9.2459 -2428.7293 -2333.5461 -561.6296 156.3577 -94.0121 41.5089 0 -1267.9362871 9.923E-9 2.357E-5 -27.572199,18.3050471,9.2671518,13.4869407,10.8620715,0.3274829 C01 [X(C21H30O6)] 1.6343317 0.9205302 -0.8172604 @ -0.000003642 -0.000084299 -0.000011994 -0.000009506 -0.000015909 0.000008220 0.000002016 0.000055973 -0.000027223 0.000043146 0.000042192 -0.000098738 -0.000015250 0.000002925 0.000019720 -0.000028198 -0.000003583 0.000012607 -0.000038644 0.000007959 0.000020494 0.000006636 -0.000011134 -0.000007980 0.000013641 -0.000019630 -0.000004572 0.000002550 0.000008656 -0.000005162 0.000029214 -0.000001249 -0.000022377 0.000019630 0.000017451 0.000006731 -0.000016745 0.000005619 -0.000013330 -0.000009816 0.000011240 -0.000019301 -0.000019027 -0.000007983 0.000025147 0.000009647 0.000030127 0.000027239 0.000001400 0.000005957 0.000005528 0.000009639 0.000012017 -0.000015206 0.000026659 0.000004089 0.000015207 0.000000454 -0.000006036 -0.000001016 0.000001223 -0.000001033 0.000001777 0.000018999 -0.000001656 0.000003940 -0.000081143 -0.000041944 0.000144067 -0.000024044 -0.000008002 -0.000014909 -0.000015801 -0.000014915 -0.000006103 0.000047222 -0.000006833 -0.000012507 0.000087308 0.000027478 -0.000040290 0.000002651 -0.000017485 0.000019337 0.000003268 -0.000012743 -0.000013644 -0.000002896 -0.000003421 0.000002447 -0.000011833 0.000001406 0.000004179 0.000024292 0.000001109 -0.000002167 -0.000000132 0.000004217 -0.000003072 -0.000001714 0.000003374 0.000003715 0.000005148 0.000006522 0.000007059 -0.000001434 0.000000697 0.000015111 0.000000126 0.000001717 0.000002217 -0.000002694 -0.000000490 0.000007434 0.000009161 0.000014535 0.000014569 -0.000018084 0.000021443 0.000003922 -0.000003460 -0.000002969 -0.000003095 -0.000001710 0.000002844 -0.000002578 -0.000004121 -0.000002320 0.000007766 -0.000000040 -0.000007428 -0.000003883 0.000000980 -0.000005162 -0.000008315 0.000003548 0.000002426 -0.000005511 -0.000004639 0.000001410 -0.000004343 -0.000002191 0.000006069 -0.000001579 0.000001540 0.000045677 -0.000014619 -0.000002757 -0.000009177 -0.000006514 0.000007814 -0.000006136 -0.000006237 0.000016343 0.000012624 -0.000019625 -0.000004753 -0.000001747 0.000002454 0.000000286 -0.000007922 0.000014322 -0.000048165 -0.000061531 0.000020409 -0.000011507 0.000004753 -0.000012354 -0.000010596 0.000000234 -0.000007374 348.22109999999975 AuxInfo=1/0/N:22,18,20,17,24,21,25,15,12,27,19,26,9,8,14,16,23,10,13,7,11,5,6,2,3,4,1/CRV:7.3,11.3,12.3,17.3,23.1,26.1/rA:57OOOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s10;s2s10s12;s8;s3s11s15;s9;s7;s13;s17s19;s13;s13;s4s11;s21;s19;s6s24s25;s5s23;s8;s9;s10;s12;s12;s14;s15;s15;s16;s17;s17;s18;s18;s18;s20;s20;s21;s21;s22;s22;s22;s1;s24;s24;s2;s25;s3;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000102003 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C21H30O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 348.22109999999975 0 1 AuxInfo=1/0/N:22,18,20,17,24,21,25,15,12,27,19,26,9,8,14,16,23,10,13,7,11,5,6,2,3,4,1/CRV:7.3,11.3,12.3,17.3,23.1,26.1/rA:57OOOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s10;s2s10s12;s8;s3s11s15;s9;s7;s13;s17s19;s13;s13;s4s11;s21;s19;s6s24s25;s5s23;s8;s9;s10;s12;s12;s14;s15;s15;s16;s17;s17;s18;s18;s18;s20;s20;s21;s21;s22;s22;s22;s1;s24;s24;s2;s25;s3;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8422.inp" -scrdir="/scratch/" chk=000102003-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 000102003 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 16 16 16 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 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 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 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| 0.000260 0.000061 0.030652 0.008699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.944241e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2754.8242067415 330 768 330 102 102 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 57 57 57 1.00e+00 60 F C21H30O6 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 0 0 0 348.22109999999975 AuxInfo=1/0/N:22,18,20,17,24,21,25,15,12,27,19,26,9,8,14,16,23,10,13,7,11,5,6,2,3,4,1/CRV:7.3,11.3,12.3,17.3,23.1,26.1/rA:57OOOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s10;s2s10s12;s8;s3s11s15;s9;s7;s13;s17s19;s13;s13;s4s11;s21;s19;s6s24s25;s5s23;s8;s9;s10;s12;s12;s14;s15;s15;s16;s17;s17;s18;s18;s18;s20;s20;s21;s21;s22;s22;s22;s1;s24;s24;s2;s25;s3;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4236185 0.0995594 0.0910984 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= 24753 NPrTT= 124908 LenC2= 21221 LenP2D= 65905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.96D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 309 311 311 311 311 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1267.35697453135 -1266.77334677995 0.583627751400 -1264.94811911826 1.825227661695 -1267.74165852394 -2.793539405682 -1267.90423372003 -0.162575196090 -1267.92761609557 -0.023382375542 -1267.93540986286 -0.007793767286 -1267.93589667464 -0.000486811782 -1267.93596890930 -0.000072234661 -1267.93597556265 -0.000006653348 -1267.93626354587 -0.000287983223 -1267.93627549041 -0.000011944537 -1267.93627240817 0.000003082235 -1267.93627603699 -0.000003628820 -1267.93627622360 -0.000000186610 -1267.93627622958 -0.000000005973 -1267.93627622962 -0.000000000040 -1267.93627622984 -0.000000000223 -1267.93627622986 -0.000000000018 -1267.93627623 19 1.261762263565e+03 -8.469685351800e+03 3.185162605264e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349876 IEndB= 349876 NGot= 939524096 MDV= 939300091 LenX= 939300091 LenY= 939190750 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523192 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= 750000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 4.05D+02 1.12D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 1.64D+02 3.11D+00. 171 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 3.03D-01 4.15D-02. 171 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 1.32D-04 7.41D-04. 100 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 1.22D-08 4.99D-06. 6 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 1.23D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 3.93D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 792 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.027 0.629 219.402 -21.219 5.284 192.448 473.419 -4.802 367.902 -76.951 12.364 395.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15097.700S 2017-07-27T14:23:04.000+02:00 -18.80411 -18.79105 -18.77407 -18.77021 -18.75998 -18.73694 -10.00977 -9.98297 -9.98079 -9.97281 -9.96492 -9.95943 -9.93545 -9.93077 -9.92977 -9.91916 -9.91347 -9.91220 -9.91035 -9.91026 -9.90967 -9.90673 -9.90094 -9.90066 -9.89776 -9.89215 -9.88163 -0.99076 -0.97487 -0.93983 -0.93754 -0.92859 -0.92837 -0.80307 -0.78473 -0.73739 -0.72755 -0.70915 -0.69198 -0.68037 -0.66803 -0.65574 -0.63829 -0.62235 -0.60552 -0.58180 -0.57036 -0.55548 -0.54630 -0.52384 -0.50949 -0.49877 -0.49834 -0.48963 -0.47444 -0.46633 -0.45027 -0.44679 -0.44240 -0.43194 -0.42859 -0.42647 -0.41536 -0.41221 -0.40722 -0.39570 -0.39397 -0.38691 -0.37620 -0.37265 -0.37051 -0.36285 -0.36130 -0.35945 -0.35627 -0.35434 -0.34640 -0.33836 -0.33449 -0.33330 -0.32866 -0.32461 -0.32187 -0.31677 -0.31218 -0.30860 -0.29970 -0.29962 -0.29328 -0.29124 -0.28665 -0.28564 -0.27966 -0.26903 -0.26452 -0.25977 -0.25536 -0.23006 -0.22708 -0.22444 -0.21710 -0.18418 -0.09609 -0.08335 -0.00602 0.01833 0.02568 0.04320 0.05990 0.06168 0.06842 0.07297 0.07742 0.08169 0.08452 0.09328 0.09724 0.10002 0.10166 0.11005 0.11210 0.11667 0.12089 0.12119 0.12553 0.12908 0.13148 0.13535 0.13931 0.14153 0.14560 0.14829 0.15136 0.15655 0.16067 0.16445 0.16965 0.17279 0.17499 0.17908 0.18198 0.18526 0.18820 0.19392 0.19562 0.19896 0.20388 0.21012 0.21281 0.21816 0.22106 0.22294 0.22933 0.23071 0.23546 0.23642 0.24489 0.25310 0.25875 0.26432 0.26991 0.28004 0.28105 0.29167 0.29502 0.29898 0.30116 0.31322 0.31399 0.31744 0.33029 0.33190 0.33638 0.33810 0.34819 0.35073 0.35762 0.36808 0.37223 0.37584 0.38102 0.38450 0.39000 0.39608 0.40462 0.40855 0.41220 0.42075 0.42601 0.42923 0.43478 0.44602 0.44969 0.45348 0.45694 0.46071 0.47074 0.47518 0.48758 0.49689 0.50591 0.50833 0.51655 0.52068 0.53240 0.53658 0.54224 0.54834 0.55738 0.56183 0.56755 0.57588 0.58039 0.58081 0.60380 0.60841 0.61556 0.62760 0.64377 0.65007 0.65743 0.66439 0.67424 0.68124 0.70021 0.71379 0.72447 0.73843 0.75579 0.77419 0.77874 0.79675 0.79732 0.81822 0.82031 0.82587 0.82774 0.83944 0.85424 0.86284 0.87465 0.88050 0.89153 0.90013 0.91049 0.91770 0.92250 0.93481 0.93940 0.94717 0.95790 0.96607 0.96808 0.97867 0.98156 0.98758 1.00393 1.01351 1.02092 1.02272 1.03627 1.04479 1.05649 1.06735 1.08021 1.08557 1.11302 1.11883 1.12787 1.13470 1.14658 1.15032 1.16600 1.17316 1.18420 1.19742 1.19795 1.21373 1.21793 1.22936 1.23976 1.24413 1.26847 1.28665 1.29131 1.32421 1.33316 1.33985 1.35547 1.38897 1.39226 1.42510 1.45310 1.49256 1.53541 1.60380 1.63937 1.64939 1.66934 1.71061 1.74458 1.81654 1.83510 22.36872 22.43936 22.51091 22.54565 22.56044 22.58005 22.59775 22.60245 22.60958 22.62984 22.64277 22.66066 22.67393 22.67686 22.68794 22.70286 22.71513 22.73587 22.74868 22.76447 22.79106 41.46974 41.48924 41.52696 41.53732 41.57020 41.58693 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 55 56 57 O O O 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 -0.467585 -0.458988 -0.476107 -0.243913 -0.446292 -0.236797 0.380687 -0.107898 -0.189056 -0.155301 0.095558 -0.638177 0.241133 -0.155974 -0.580882 -0.246833 -0.473895 -0.833083 0.535440 -0.637942 -0.499781 -0.793516 0.051478 -0.571587 -0.590301 0.178750 -0.361822 0.262374 0.258870 0.219216 0.270260 0.210009 0.224445 0.249698 0.248970 0.280065 0.224755 0.216976 0.217544 0.277111 0.229819 0.227202 0.234343 0.211954 0.232805 0.277928 0.216975 0.211060 0.378195 0.243974 0.233280 0.342528 0.254244 0.371016 0.242320 0.248498 0.366249 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.089389 -0.116460 -0.105091 -0.243913 -0.080043 -0.236797 0.380687 0.154477 0.069814 0.063915 0.095558 -0.157908 0.241133 0.068471 -0.082214 0.033232 -0.032165 -0.108609 0.535440 -0.176397 -0.055021 -0.087553 0.051478 -0.094333 -0.336058 0.178750 0.128996 0.00000 -1.60785941e+00 9.09375201e-01 8.80249467e-01 3.09026661e+02 6.29030856e-01 2.19402291e+02 -2.12192203e+01 5.28375323e+00 1.92448427e+02 -16.5895 -7.9645 -6.3381 -0.0006 0.0006 0.0009 25.7026 32.9024 48.8810 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4868 32.7669 48.8400 57.4841 67.2695 77.3562 111.4881 126.3709 138.0302 149.9299 168.4205 181.5045 196.1703 199.5272 214.2854 219.6651 227.9929 236.5293 248.2472 254.9295 273.5034 279.5059 297.4875 304.7090 308.4682 323.3420 339.5527 345.4616 360.1296 371.6373 375.2424 386.4695 403.8790 416.1444 431.4570 451.3136 467.9817 485.0787 497.9400 512.8358 522.5862 528.1129 537.9304 567.5641 603.9043 624.8586 642.1503 651.8342 680.1398 714.1665 742.1984 752.1148 762.6290 774.7344 787.9741 800.7311 839.9487 847.7880 853.0144 872.5440 881.7617 899.6923 909.3060 918.3034 929.6439 940.6710 951.4728 967.6743 979.4952 984.0178 1004.5135 1009.0122 1024.9861 1026.2910 1031.7117 1033.5544 1048.4550 1063.0820 1073.9762 1085.4478 1107.6245 1115.8964 1116.3790 1124.7170 1131.0978 1145.6010 1156.3694 1163.6687 1165.9132 1176.3981 1179.7958 1187.9015 1197.9427 1205.9416 1208.7397 1226.6931 1239.0677 1245.2545 1250.5355 1262.4405 1274.2219 1278.5808 1279.0589 1287.9970 1291.6196 1311.7653 1323.1288 1326.6378 1329.8178 1340.0960 1343.2351 1345.6315 1347.9390 1352.6868 1359.6280 1373.9141 1376.0036 1377.9070 1385.1957 1394.3547 1404.6093 1430.1510 1443.5428 1455.7484 1457.3816 1464.8374 1467.3340 1468.0220 1472.0124 1474.0938 1492.1733 1496.5315 1584.8871 1586.6058 1624.1111 2919.3614 2948.4182 2949.5201 2959.8290 2962.6633 2963.1197 2968.8691 2981.3750 2982.6119 2987.8290 2992.1681 2994.4074 3006.9538 3016.1890 3032.3031 3038.9197 3040.3790 3043.3606 3050.5557 3063.8380 3070.7974 3076.1757 3082.4670 3104.7088 3117.1539 3123.5322 3317.1677 3424.3607 3551.0727 3598.3805 6.8225 5.2853 8.7580 4.6033 3.9037 3.6031 3.8147 3.1644 3.8244 4.3889 2.3398 2.9017 2.8263 3.0287 3.5508 1.8330 1.8248 2.2768 1.8636 2.1643 2.4961 2.7492 2.9919 1.1709 3.2900 5.7908 3.5141 3.3266 2.7892 3.3096 2.5772 1.3570 3.1350 3.9907 3.5518 2.6856 2.7797 2.8608 3.2422 3.3951 2.9780 2.5491 3.8465 3.0407 3.5646 3.6802 3.2689 1.1750 3.6482 3.5035 4.5753 4.1401 3.1857 2.4570 3.0711 2.2605 2.8162 2.7525 3.1256 2.8786 1.4982 2.6551 2.0157 2.1616 1.7999 2.0123 1.8761 2.4071 2.3023 2.7514 2.4015 2.6622 3.6332 2.3387 2.1146 2.0731 2.2563 2.4745 3.2008 2.5809 2.0748 1.8783 2.2783 1.8678 1.7682 1.5640 1.8499 1.6212 1.2910 1.5239 1.6455 1.8675 2.0541 1.3596 1.5782 1.3389 1.5266 1.7369 1.6072 1.4703 1.6057 1.7900 1.4656 1.4057 1.4689 1.4731 1.4104 1.4167 1.4336 1.5122 1.8516 1.4019 1.4072 1.3888 1.3429 1.4032 1.3305 1.3933 1.4296 1.2506 1.1914 1.0838 1.0781 1.0720 1.0806 1.0848 1.0826 1.0896 1.0639 1.0736 1.0551 1.0551 9.9568 8.0678 7.7859 1.0803 1.0806 1.0702 1.0672 1.0747 1.0609 1.0698 1.0583 1.0636 1.0396 1.0550 1.0639 1.0645 1.0996 1.0967 1.0936 1.0976 1.0974 1.0876 1.0960 1.0963 1.0978 1.0997 1.0997 1.0911 1.0977 1.0642 1.0642 1.0658 1.0670 0.0026 0.0033 0.0123 0.0090 0.0104 0.0127 0.0279 0.0298 0.0429 0.0581 0.0391 0.0563 0.0641 0.0710 0.0961 0.0521 0.0559 0.0751 0.0677 0.0829 0.1100 0.1265 0.1560 0.0641 0.1844 0.3567 0.2387 0.2339 0.2131 0.2693 0.2138 0.1194 0.3013 0.4072 0.3896 0.3223 0.3587 0.3966 0.4736 0.5261 0.4792 0.4189 0.6558 0.5771 0.7659 0.8466 0.7942 0.2941 0.9943 1.0528 1.4849 1.3798 1.0916 0.8689 1.1235 0.8539 1.1706 1.1656 1.3400 1.2912 0.6863 1.2663 0.9820 1.0740 0.9165 1.0491 1.0007 1.3280 1.3014 1.5697 1.4277 1.5969 2.2489 1.4514 1.3262 1.3048 1.4613 1.6476 2.1752 1.7916 1.4998 1.3780 1.6729 1.3921 1.3329 1.2094 1.4574 1.2934 1.0340 1.2426 1.3494 1.5527 1.7368 1.1650 1.3585 1.1871 1.3809 1.5868 1.4808 1.3807 1.5360 1.7241 1.4127 1.3740 1.4438 1.4934 1.4548 1.4690 1.4937 1.6001 1.9683 1.4956 1.5065 1.4972 1.4626 1.5606 1.4842 1.5586 1.6162 1.4326 1.3849 1.3061 1.3236 1.3385 1.3523 1.3714 1.3734 1.3835 1.3582 1.3745 1.3841 1.3922 14.7355 11.9658 12.1001 5.4247 5.5348 5.4856 5.5083 5.5577 5.4880 5.5556 5.5421 5.5748 5.4677 5.5652 5.6206 5.6710 5.8940 5.9413 5.9507 5.9781 5.9885 5.9634 6.0616 6.0909 6.1206 6.1565 6.2457 6.2464 6.3098 6.8992 7.3522 7.9184 8.1402 2.1728 0.7646 2.2349 2.3100 4.9753 8.9980 1.4787 2.4835 0.4635 5.7859 2.6360 8.8604 12.5288 3.0904 0.5601 8.0224 5.3601 9.4331 48.2632 2.6363 2.4511 30.0133 0.8667 150.4539 3.9717 35.3309 0.6013 5.0165 2.1929 0.8897 7.0381 95.1473 0.6410 10.8696 5.1873 3.3958 2.7582 8.6738 13.0074 8.7322 1.6147 0.6902 13.5021 1.4705 0.8237 9.6432 6.3649 112.7559 2.5552 10.2131 5.4281 1.2597 6.1234 3.2154 10.8973 1.9749 5.6548 20.6000 10.2733 31.1439 12.7375 51.4543 25.2444 1.7861 11.0939 18.2897 4.8566 5.5575 1.3177 96.4354 2.4704 26.3891 77.0794 32.4245 11.1342 5.5870 10.2608 14.2946 42.3115 17.4849 5.1301 12.4256 6.4462 7.7582 11.2067 4.9368 2.2277 9.6983 6.8235 25.0604 6.2634 23.3293 19.3414 31.8850 35.2873 20.1407 26.3978 16.9661 126.7515 5.5197 21.5918 7.8131 30.4035 4.7095 14.6569 16.3645 2.3611 4.1504 10.1689 9.8181 3.4872 23.2876 38.6996 6.7120 3.3030 5.3642 18.4751 56.4444 1.3519 21.7001 26.2150 25.1138 21.8308 3.3386 29.3491 14.9513 8.7251 9.0247 4.2947 0.6047 4.6880 6.0442 196.4952 50.8739 196.1647 8.0710 5.0948 34.6727 17.6339 26.5434 29.6249 64.9808 30.3822 16.5189 16.8736 11.3268 44.7794 13.5089 14.5827 48.0024 8.3660 29.3270 33.4989 9.0967 23.8666 30.4250 38.4824 10.6256 10.9950 10.9945 4.9871 121.5135 20.2108 5.0310 25.6413 8 8 8 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 -0.11 0.04 0.01 0.02 -0.06 -0.20 -0.12 0.01 0.10 0.05 -0.05 0.12 0.01 -0.04 0.13 0.17 -0.07 0.30 0.01 0.02 -0.06 -0.01 0.03 -0.08 0.00 0.03 -0.11 0.00 0.03 -0.10 -0.04 0.01 0.02 -0.01 0.04 -0.12 -0.02 0.02 -0.05 0.00 0.03 -0.16 -0.01 0.02 -0.03 -0.03 0.00 0.05 0.00 0.02 -0.13 0.09 -0.01 -0.05 0.01 0.01 -0.03 -0.01 0.03 -0.09 0.01 0.01 -0.02 -0.08 0.03 -0.04 -0.01 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