Gaussian 09 GINC-KIMIK2101 CBGUSER 000150786 EM64L-G09RevD.01 2-Sep-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 316.2222999999998 0 1 AuxInfo=1/0/N:25,18,21,22,17,16,15,14,12,11,19,10,13,7,5,8,20,24,6,9,23,1,4,2,3/E:(24,25)/CRV:17.3,22.1/rA:59O1OOOCCCCCCCCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s6;s8s11;s9;s5;s7;s10s14;s13s15;s6;s13;s1s9;s9;s10;s2s3s19;s4s20s23;s22;s5;s7;s8;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;s21;s21;s22;s22;s24;s25;s25;s25;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12643.inp" -scrdir="/scratch/" chk=000150786.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000150786 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 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R61 R62 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 21 22 22 22 23 24 25 25 25 20 23 57 23 58 24 59 6 7 14 26 10 11 18 8 15 27 9 12 28 13 20 21 16 22 29 12 30 31 32 33 17 19 34 16 35 36 17 37 38 39 40 41 42 43 44 45 23 46 47 24 48 49 50 25 51 52 24 53 54 55 56 1.2328 1.4273 0.9718 1.427 0.9718 1.4197 0.9726 1.5448 1.5328 1.5255 1.1032 1.5484 1.5359 1.5496 1.56 1.534 1.0951 1.5649 1.5527 1.0995 1.5624 1.546 1.5491 1.5471 1.522 1.1005 1.5398 1.0977 1.0965 1.0942 1.0963 1.5402 1.5449 1.0994 1.5402 1.0948 1.0957 1.5268 1.0965 1.0964 1.096 1.0957 1.0969 1.0965 1.0961 1.0931 1.0945 1.5314 1.0964 1.0986 1.5218 1.095 1.097 1.0929 1.5183 1.0955 1.0961 1.5266 1.0952 1.0941 1.0948 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A119 A120 A121 A122 A123 A124 A125 A126 23 23 24 6 6 6 7 7 14 5 5 5 10 10 11 5 5 5 8 8 15 7 7 7 9 9 12 8 8 8 13 13 20 6 6 6 16 16 22 6 6 6 12 12 30 8 8 8 11 11 32 9 9 9 17 17 19 5 5 5 16 16 35 7 7 7 17 17 37 10 10 10 14 14 39 13 13 13 15 15 41 6 6 6 43 43 44 13 13 13 23 23 46 1 1 9 9 9 9 48 48 49 10 10 10 25 25 51 2 2 2 3 3 19 4 4 4 20 20 23 22 22 22 54 54 55 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 57 58 59 7 14 26 14 26 26 10 11 18 11 18 18 8 15 27 15 27 27 9 12 28 12 28 28 13 20 21 20 21 21 16 22 29 22 29 29 12 30 31 30 31 31 11 32 33 32 33 33 17 19 34 19 34 34 16 35 36 35 36 36 17 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 43 44 45 44 45 45 23 46 47 46 47 47 9 24 24 48 49 50 49 50 50 25 51 52 51 52 52 3 19 24 19 24 24 20 23 53 23 53 53 54 55 56 55 56 56 108.4356 108.2007 107.4579 112.9485 103.6192 108.2876 119.2008 106.417 105.8055 99.1307 107.8874 114.0731 114.8466 111.0403 109.5993 108.4169 111.5973 108.9441 111.1618 109.5978 107.0864 111.9939 111.8925 106.2745 113.8355 107.3601 104.8177 110.4178 109.8266 111.8318 108.4244 108.6569 107.5793 103.6681 116.6172 108.2339 112.902 107.3867 107.62 111.5828 110.0815 110.6577 108.5128 109.5079 106.3382 113.1624 110.5619 109.7801 108.9118 107.922 106.2351 111.986 113.1748 108.2671 109.7745 106.7469 106.5272 104.0735 111.9768 111.522 111.2472 110.4397 107.617 112.0804 109.8494 110.1088 108.5065 109.8583 106.2565 106.3181 112.2617 110.5104 109.5491 110.752 107.482 113.3207 109.9795 109.4857 109.1791 108.9042 105.6832 110.6512 112.8269 112.5447 106.4789 107.235 106.7379 112.7489 111.368 108.748 108.9475 109.4176 105.3329 122.0293 120.5562 117.3411 112.114 110.6397 112.8657 106.3075 107.3114 107.2533 111.5656 111.2879 109.5828 108.1899 109.014 107.0689 109.774 107.7294 109.4926 110.2062 109.3437 110.2737 109.7413 109.3413 106.9596 110.732 109.1775 110.8113 111.8253 111.1776 109.9779 108.3971 107.5047 107.8021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 57 57 57 58 58 58 59 59 59 7 7 7 14 14 14 26 26 26 6 6 6 14 14 14 26 26 26 6 6 6 7 7 7 26 26 26 5 5 5 11 11 11 18 18 18 5 5 5 10 10 10 18 18 18 5 5 5 10 10 10 11 11 11 5 5 5 15 15 15 27 27 27 5 5 5 8 8 8 27 27 27 7 7 7 12 12 12 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 20 20 20 21 21 21 8 8 13 13 21 21 8 8 8 13 13 13 20 20 20 6 6 6 22 22 22 29 29 29 6 6 6 16 16 16 29 29 29 6 6 6 30 30 30 31 31 31 9 9 9 19 19 19 34 34 34 9 9 9 17 17 17 34 34 34 5 5 5 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 13 13 13 46 46 46 47 47 47 1 1 1 9 9 9 10 10 10 51 51 51 52 52 52 2 2 2 3 3 3 19 19 19 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 3 19 24 2 19 24 20 23 53 10 11 18 10 11 18 10 11 18 8 15 27 8 15 27 8 15 27 16 35 36 16 35 36 16 35 36 16 22 29 16 22 29 16 22 29 12 30 31 12 30 31 12 30 31 43 44 45 43 44 45 43 44 45 9 12 28 9 12 28 9 12 28 17 37 38 17 37 38 17 37 38 13 20 21 13 20 21 13 20 21 11 32 33 11 32 33 11 32 33 17 19 34 17 19 34 17 19 34 1 24 1 24 1 24 48 49 50 48 49 50 48 49 50 14 39 40 14 39 40 14 39 40 25 51 52 25 51 52 25 51 52 8 32 33 8 32 33 8 32 33 15 41 42 15 41 42 15 41 42 23 46 47 23 46 47 23 46 47 10 39 40 10 39 40 10 39 40 13 41 42 13 41 42 13 41 42 2 3 24 2 3 24 2 3 24 4 23 53 4 23 53 54 55 56 54 55 56 54 55 56 4 20 53 4 20 53 4 20 53 80.0822 -39.9366 -159.875 -84.6692 33.8298 155.1973 64.1343 -174.2269 -54.1804 178.0583 -62.003 60.0191 47.6887 167.6273 -70.3506 -64.3497 55.5889 177.611 59.8962 -177.3493 -59.3168 -178.1267 -55.3723 62.6603 -58.7886 63.9658 -178.0017 -34.7187 -154.987 84.351 -161.2315 78.5002 -42.1618 79.1182 -41.1501 -161.8121 -42.034 -166.7733 71.7883 -156.6949 78.5658 -42.8725 78.2624 -46.4769 -167.9152 56.5578 -63.9846 178.7618 166.0212 45.4788 -71.7747 -68.1857 171.2719 54.0184 -177.2604 -58.0813 62.7862 71.7577 -169.0632 -48.1958 -56.1844 62.9946 -176.1379 178.12 -52.6816 61.1745 55.1019 -175.6997 -61.8436 -63.0792 66.1193 179.9753 -175.3103 63.9851 -52.7015 -54.1389 -174.8435 68.4699 65.5485 -55.1562 -171.8428 -53.9653 -173.4838 67.1558 177.8595 58.341 -61.0194 62.3254 -57.193 -176.5535 50.9558 -71.5237 171.5895 179.183 56.7034 -60.1834 -63.7976 173.7228 56.836 52.3674 -72.3627 169.7869 172.7302 48.0001 -69.8503 -70.6237 164.6462 46.7958 -105.3233 71.5764 133.9469 -49.1534 16.6085 -166.4917 63.2827 -178.2321 -58.0458 -174.5816 -56.0964 64.0899 -57.3946 61.0906 -178.7231 21.8618 -97.9125 142.1071 148.9667 29.1924 -90.788 -92.5683 147.6575 27.6771 -178.7508 60.3023 -57.9248 61.3394 -59.6076 -177.8347 -56.9896 -177.9365 63.8364 -53.1813 70.2121 -174.8643 68.2753 -168.3313 -53.4077 -176.0444 -52.6509 62.2727 -52.9197 -175.4258 68.8686 73.675 -48.8311 -164.5367 -171.246 66.2479 -49.4577 -54.6762 68.1531 -176.2109 179.4032 -57.7675 57.8685 64.1844 -172.9864 -57.3503 7.7359 129.2589 -112.353 128.4946 -109.9823 8.4058 -112.0693 9.4538 127.8419 53.711 176.6601 -68.4019 175.1902 -61.8608 53.0772 -69.0398 53.9093 168.8473 -62.7383 177.5166 56.7047 173.0899 53.3448 -67.4671 58.4161 -61.329 177.8591 -8.6101 -129.412 108.3219 174.4421 53.6402 -68.626 -64.4972 56.8182 176.1396 58.2399 179.5553 -61.1233 174.3453 -64.3394 54.9821 -57.1252 63.9137 -174.7794 63.1806 -175.7805 -54.4736 -175.4928 -54.4539 66.853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 354 354 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 59 59 59 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= 23871 NPrTT= 118968 LenC2= 20936 LenP2D= 65146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.22D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00243 0.00269 0.00303 0.00359 0.00461 0.00478 0.00510 0.00520 0.00545 0.00574 0.00648 0.00772 0.01168 0.01323 0.01423 0.01530 0.01891 0.02050 0.02271 0.02550 0.02856 0.02973 0.03281 0.03389 0.03569 0.03613 0.03730 0.03809 0.03847 0.03980 0.04198 0.04263 0.04290 0.04403 0.04601 0.04643 0.04743 0.04786 0.04831 0.04909 0.04949 0.04982 0.05065 0.05096 0.05227 0.05238 0.05320 0.05426 0.05459 0.05489 0.05527 0.05565 0.05580 0.05609 0.05713 0.05793 0.05883 0.05966 0.06561 0.06874 0.06977 0.07065 0.07230 0.07333 0.07402 0.07603 0.08016 0.08081 0.08201 0.08316 0.08354 0.08388 0.08443 0.08689 0.08713 0.09321 0.09996 0.10369 0.10843 0.11119 0.11915 0.12286 0.12635 0.12916 0.13905 0.13995 0.15335 0.15560 0.15686 0.15919 0.15996 0.15998 0.16003 0.16006 0.16010 0.16028 0.16057 0.16143 0.16571 0.17422 0.17689 0.18253 0.18752 0.19181 0.19929 0.20527 0.21220 0.21867 0.22156 0.23366 0.23828 0.25437 0.25531 0.26087 0.26617 0.27053 0.27188 0.27562 0.27668 0.27788 0.27862 0.28218 0.28353 0.28525 0.28761 0.29010 0.29053 0.29348 0.29677 0.30294 0.31291 0.32892 0.33403 0.33686 0.33742 0.33796 0.33853 0.33930 0.33974 0.34023 0.34036 0.34065 0.34077 0.34083 0.34103 0.34115 0.34121 0.34142 0.34149 0.34164 0.34171 0.34183 0.34240 0.34254 0.34266 0.34287 0.34315 0.34328 0.34385 0.34418 0.34484 0.34989 0.35793 0.37028 0.40630 0.44229 0.52154 0.52846 0.54469 0.87463 RFO step: Lambda=-7.39008873D-07. 1 2 3 0.00095671 0.00000159 0.00000000 0.00000149 0.00000023 0.00000023 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 R61 R62 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 A119 A120 A121 A122 A123 A124 A125 A126 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 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 2.39242 2.73763 1.89251 2.77518 1.87515 2.75261 1.89833 2.95486 2.91644 2.92816 2.10841 2.96007 2.92645 2.93583 2.95578 2.92800 2.09667 2.99590 2.93787 2.10277 2.99635 2.88567 2.92738 2.96913 2.91618 2.10410 2.93404 2.09914 2.09413 2.08987 2.09505 2.93245 2.92589 2.09496 2.96684 2.08724 2.09242 2.92248 2.09146 2.09729 2.09247 2.08745 2.09406 2.09129 2.08903 2.08545 2.08738 2.89790 2.08526 2.09257 2.91829 2.08207 2.08731 2.08153 2.92077 2.09429 2.09691 2.93568 2.09274 2.08930 2.09143 2.08931 1.83439 1.86811 1.83895 1.98564 1.81224 1.84428 2.08659 1.85642 1.86237 1.74282 1.88564 1.96783 2.01374 1.92380 1.92441 1.88389 1.95842 1.89467 1.93830 1.90426 1.88339 1.94420 1.96344 1.84452 1.96876 1.87426 1.85980 1.90875 1.90517 1.96147 1.87024 1.92490 1.89091 1.80766 2.03581 1.85794 1.99713 1.88452 1.87197 1.94126 1.90186 1.93984 1.90633 1.90735 1.86540 1.96502 1.91896 1.91412 1.91020 1.90348 1.84835 1.92567 1.97488 1.86331 1.92872 1.89729 1.87052 1.81351 1.96148 1.93016 1.95686 1.93616 1.86710 1.96362 1.91026 1.90240 1.90889 1.92297 1.85235 1.85800 1.92374 1.94075 1.93636 1.94513 1.86106 1.96882 1.89976 1.91045 1.91753 1.90844 1.85538 1.92507 1.96152 1.95240 1.86911 1.87699 1.87461 2.00438 1.94584 1.89725 1.86928 1.87483 1.86628 2.15712 2.03868 2.08694 1.94194 1.92190 1.94935 1.86368 1.89719 1.88692 1.97094 1.91587 1.90902 1.90300 1.90204 1.85960 1.92660 1.89331 1.90018 1.93001 1.83896 1.97443 1.90075 1.89102 1.92523 1.93313 1.91983 1.89378 1.94107 1.93674 1.94319 1.87904 1.87983 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1.90904 1.90298 1.90205 1.85957 1.92685 1.89351 1.90065 1.92978 1.83827 1.97443 1.90039 1.89141 1.92484 1.93294 1.92037 1.89379 1.94106 1.93677 1.94321 1.87902 1.87981 1.88117 -1.32507 2.84094 0.68511 -0.78728 1.30822 -2.83634 0.20133 2.30514 -1.90739 3.11710 -1.05539 1.07577 0.82105 2.93175 -1.22028 -1.13600 0.97470 3.10586 1.01971 -3.12229 -1.04226 -3.11045 -0.96926 1.11077 -1.00325 1.13794 -3.06522 -0.59059 -2.70998 1.48795 -2.82575 1.33804 -0.74721 1.35324 -0.76615 -2.85141 -0.72477 -2.93548 1.26002 -2.74033 1.33215 -0.75554 1.34909 -0.86162 -2.94930 0.97805 -1.12443 3.10759 2.91035 0.80787 -1.24329 -1.17940 3.00131 0.95015 -3.10077 -1.01642 1.09410 1.25168 -2.94715 -0.83663 -0.99170 1.09265 -3.08002 3.12377 -0.92974 1.09348 0.97030 -3.08321 -1.05999 -1.10358 1.12610 -3.13386 -3.03762 1.11960 -0.89928 -0.92754 -3.05351 1.21080 1.15887 -0.96709 -2.98597 -1.00126 -3.04202 1.14222 3.05492 1.01416 -1.08479 1.01082 -1.02994 -3.12889 0.92646 -1.20828 3.04931 -3.14012 1.00832 -1.01727 -1.08755 3.06089 1.03529 0.98720 -1.18401 3.04563 3.05035 0.87914 -1.17440 -1.17774 2.93423 0.88069 -2.01628 1.15919 2.20165 -0.90607 0.12492 -2.98280 1.19277 -3.02739 -0.93071 -2.95600 -0.89298 1.20370 -0.91429 1.14874 -3.03776 0.37775 -1.72354 2.49956 2.61271 0.51142 -1.54867 -1.58782 2.59407 0.53399 -3.01337 1.14241 -0.89206 1.15649 -0.97092 -3.00539 -0.93320 -3.06061 1.18811 -0.94974 1.18995 -3.07857 1.15014 -2.99335 -0.97869 -3.09803 -0.95834 1.05633 -0.96800 -3.10120 1.16080 1.22927 -0.90393 -2.92511 -3.00551 1.14447 -0.87671 -0.91561 1.21420 -3.01595 -3.08484 -0.95502 1.09802 1.13367 -3.01971 -0.96667 0.12794 2.22111 -1.99110 2.25043 -1.93958 0.13139 -1.94658 0.14660 2.21757 0.94088 3.06401 -1.18909 3.06766 -1.09239 0.93770 -1.18581 0.93733 2.96741 -1.25650 2.91131 0.85437 2.85578 0.74040 -1.31653 0.85602 -1.25936 2.96689 -0.15487 -2.23291 1.95659 2.95512 0.87708 -1.21661 -1.05977 1.03147 3.12686 1.07488 -3.11707 -1.02168 3.09817 -1.09378 1.00161 -0.76148 1.32198 -2.85169 1.30525 -2.89448 -0.78497 -2.86830 -0.78485 1.32467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000029 0.007714 0.000957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.277221e-06 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 R61 R62 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 21 22 22 22 23 24 25 25 25 20 23 57 23 58 24 59 6 7 14 26 10 11 18 8 15 27 9 12 28 13 20 21 16 22 29 12 30 31 32 33 17 19 34 16 35 36 17 37 38 39 40 41 42 43 44 45 23 46 47 24 48 49 50 25 51 52 24 53 54 55 56 1.266 1.4487 1.0015 1.4686 0.9923 1.4566 1.0046 1.5636 1.5433 1.5495 1.1157 1.5664 1.5486 1.5536 1.5641 1.5494 1.1095 1.5854 1.5547 1.1127 1.5856 1.527 1.5491 1.5712 1.5432 1.1134 1.5526 1.1108 1.1082 1.1059 1.1087 1.5518 1.5483 1.1086 1.57 1.1045 1.1073 1.5465 1.1068 1.1098 1.1073 1.1046 1.1081 1.1067 1.1055 1.1036 1.1046 1.5335 1.1035 1.1073 1.5443 1.1018 1.1046 1.1015 1.5456 1.1083 1.1096 1.5535 1.1074 1.1056 1.1067 1.1056 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 23 23 24 6 6 6 7 7 14 5 5 5 10 10 11 5 5 5 8 8 15 7 7 7 9 9 12 8 8 8 13 13 20 6 6 6 16 16 22 6 6 6 12 12 30 8 8 8 11 11 32 9 9 9 17 17 19 5 5 5 16 16 35 7 7 7 17 17 37 10 10 10 14 14 39 13 13 13 15 15 41 6 6 6 43 43 44 13 13 13 23 23 46 1 1 9 9 9 9 48 48 49 10 10 10 25 25 51 2 2 2 3 3 19 4 4 4 20 20 23 22 22 22 54 54 55 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 57 58 59 7 14 26 14 26 26 10 11 18 11 18 18 8 15 27 15 27 27 9 12 28 12 28 28 13 20 21 20 21 21 16 22 29 22 29 29 12 30 31 30 31 31 11 32 33 32 33 33 17 19 34 19 34 34 16 35 36 35 36 36 17 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 43 44 45 44 45 45 23 46 47 46 47 47 9 24 24 48 49 50 49 50 50 25 51 52 51 52 52 3 19 24 19 24 24 20 23 53 23 53 53 54 55 56 55 56 56 105.1026 107.0349 105.3642 113.7687 103.8337 105.6692 119.5525 106.3651 106.7061 99.856 108.0393 112.7484 115.3786 110.2258 110.2606 107.9388 112.2094 108.5566 111.0564 109.1061 107.9103 111.3942 112.4971 105.6832 112.8014 107.3875 106.5587 109.3633 109.1583 112.3838 107.1569 110.2888 108.341 103.5714 116.6432 106.4522 114.4273 107.9749 107.2561 111.2258 108.9685 111.1446 109.2249 109.2832 106.8797 112.5876 109.9484 109.6709 109.4464 109.0613 105.9028 110.3326 113.1524 106.7599 110.5077 108.7068 107.173 103.9065 112.3844 110.5899 112.1196 110.934 106.977 112.5073 109.4501 108.9995 109.3712 110.1781 106.1319 106.4556 110.2219 111.1971 110.9452 111.4475 106.631 112.8049 108.8485 109.4606 109.8663 109.3456 106.3056 110.2986 112.3867 111.8641 107.0921 107.5437 107.4075 114.8422 111.4883 108.7041 107.1021 107.4198 106.9302 123.5936 116.808 119.5731 111.2647 110.117 111.6894 106.7813 108.7009 108.1125 112.9268 109.7713 109.379 109.0339 108.9786 106.5473 110.3862 108.4785 108.8722 110.5813 105.3649 113.1265 108.9051 108.3477 110.3077 110.7602 109.9982 108.5053 111.2149 110.9671 111.3369 107.6611 107.7061 107.784 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-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 = 0.0001|-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 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 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 57 57 57 58 58 58 59 59 59 7 7 7 14 14 14 26 26 26 6 6 6 14 14 14 26 26 26 6 6 6 7 7 7 26 26 26 5 5 5 11 11 11 18 18 18 5 5 5 10 10 10 18 18 18 5 5 5 10 10 10 11 11 11 5 5 5 15 15 15 27 27 27 5 5 5 8 8 8 27 27 27 7 7 7 12 12 12 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 20 20 20 21 21 21 8 8 13 13 21 21 8 8 8 13 13 13 20 20 20 6 6 6 22 22 22 29 29 29 6 6 6 16 16 16 29 29 29 6 6 6 30 30 30 31 31 31 9 9 9 19 19 19 34 34 34 9 9 9 17 17 17 34 34 34 5 5 5 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 13 13 13 46 46 46 47 47 47 1 1 1 9 9 9 10 10 10 51 51 51 52 52 52 2 2 2 3 3 3 19 19 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 3 19 24 2 19 24 20 23 53 10 11 18 10 11 18 10 11 18 8 15 27 8 15 27 8 15 27 16 35 36 16 35 36 16 35 36 16 22 29 16 22 29 16 22 29 12 30 31 12 30 31 12 30 31 43 44 45 43 44 45 43 44 45 9 12 28 9 12 28 9 12 28 17 37 38 17 37 38 17 37 38 13 20 21 13 20 21 13 20 21 11 32 33 11 32 33 11 32 33 17 19 34 17 19 34 17 19 34 1 24 1 24 1 24 48 49 50 48 49 50 48 49 50 14 39 40 14 39 40 14 39 40 25 51 52 25 51 52 25 51 52 8 32 33 8 32 33 8 32 33 15 41 42 15 41 42 15 41 42 23 46 47 23 46 47 23 46 47 10 39 40 10 39 40 10 39 40 13 41 42 13 41 42 13 41 42 2 3 24 2 3 24 2 3 24 4 23 53 4 23 53 54 55 56 54 55 56 54 55 56 4 20 53 4 20 53 4 20 -75.6947 162.9998 39.5042 -45.4113 74.6366 -162.7971 11.6807 132.2323 -109.129 178.6129 -60.4505 61.6543 47.047 167.9836 -69.9115 -65.0732 55.8634 177.9683 58.3945 -178.9159 -59.743 -178.2359 -55.5464 63.6265 -57.5119 65.1777 -175.6494 -33.8406 -155.2732 85.2513 -161.922 76.6454 -42.8301 77.5248 -43.9077 -163.3832 -41.5286 -168.1888 72.1936 -157.0151 76.3248 -43.2928 77.3058 -49.3543 -168.9719 56.0453 -64.4202 178.0548 166.7619 46.2963 -71.2286 -67.5769 171.9575 54.4326 -177.7042 -58.2804 62.6442 71.668 -168.9082 -47.9836 -56.8595 62.5644 -176.511 178.9578 -53.2529 62.6395 55.5653 -176.6455 -60.7531 -63.2576 64.5316 -179.576 -174.0499 64.141 -51.532 -53.141 -174.9501 69.3769 66.3987 -55.4104 -171.0833 -57.318 -174.261 65.5173 175.057 58.114 -62.1077 57.9534 -58.9896 -179.2113 53.0957 -69.2204 174.7199 -179.8619 57.822 -58.2377 -62.2692 175.4147 59.355 56.526 -67.8622 174.4829 174.7262 50.338 -67.317 -67.5479 168.064 50.409 -115.4121 66.4765 126.2545 -51.8569 7.2637 -170.8477 68.3555 -173.4485 -53.3165 -169.3315 -51.1355 68.9965 -52.338 65.8581 -174.01 21.6439 -98.7559 143.2099 149.691 29.2912 -88.7429 -90.9762 148.624 30.5899 -172.675 65.4329 -51.1351 66.2461 -55.646 -172.214 -53.4895 -175.3816 68.0504 -54.4435 68.1552 -176.4133 65.8707 -171.5307 -56.0992 -177.5269 -54.9283 60.5032 -55.4626 -177.6754 66.5223 70.4308 -51.7819 -167.5842 -172.2161 65.5712 -50.2311 -52.4502 69.5907 -172.7836 -176.743 -54.702 62.9236 64.9629 -172.9961 -55.3704 7.333 127.2655 -114.0735 128.9422 -111.1253 7.5357 -111.5234 8.4091 127.0702 53.9213 175.5602 -68.1284 175.7752 -62.586 53.7254 -67.9302 53.7086 170.02 -71.9432 166.8716 48.9584 163.6697 42.4845 -75.4287 49.0961 -72.0892 169.9976 -8.9746 -128.0302 112.0249 169.2628 50.2073 -69.7377 -60.711 59.1084 179.1645 61.5951 -178.5855 -58.5295 177.5231 -62.6574 57.3986 -43.6706 75.7208 -163.4451 74.7352 -165.8734 -45.0393 -164.3489 -44.9574 -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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 0 0 316.2222999999998 AuxInfo=1/0/N:25,18,21,22,17,16,15,14,12,11,19,10,13,7,5,8,20,24,6,9,23,1,4,2,3/E:(24,25)/CRV:17.3,22.1/rA:59O1OOOCCCCCCCCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s6;s8s11;s9;s5;s7;s10s14;s13s15;s6;s13;s1s9;s9;s10;s2s3s19;s4s20s23;s22;s5;s7;s8;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;s21;s21;s22;s22;s24;s25;s25;s25;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4539597 0.1213172 0.1154542 -9.98125 -9.95774 -9.92209 -9.91538 -9.91428 -9.90983 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 4.7047 -4.8774 -0.8638 6.8315 -179.5780 -146.9414 -155.7357 24.5916 1.2537 0.2276 -18.8263 13.8103 5.0160 24.5916 1.2537 0.2276 76.4323 17.1016 -0.9622 -39.7430 -112.1997 20.2372 -2.5359 -20.6812 -20.2907 -11.8021 -10657.8774 -1874.6172 -1397.7341 483.5182 -20.0734 -59.0371 -27.9357 7.3581 37.6098 -1889.8467 -1957.2397 -554.2798 93.3262 80.7163 62.5881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:25,18,21,22,17,16,15,14,12,11,19,10,13,7,5,8,20,24,6,9,23,1,4,2,3/E:(24,25)/CRV:17.3,22.1/rA:59O1OOOCCCCCCCCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s6;s8s11;s9;s5;s7;s10s14;s13s15;s6;s13;s1s9;s9;s10;s2s3s19;s4s20s23;s22;s5;s7;s8;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;s21;s21;s22;s22;s24;s25;s25;s25;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4307316 0.1208345 0.1159160 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= 301 301 301 301 301 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 23871 NPrTT= 118968 LenC2= 20884 LenP2D= 64857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.95D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 301 301 301 301 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1119.36344819244 -1119.60301505182 -0.239566859379 -1119.91414476519 -0.311129713371 -1118.89544077630 1.018703988891 -1119.91194151726 -1.016500740964 -1120.02883860246 -0.116897085194 -1120.02912802255 -0.000289420090 -1120.02938106874 -0.000253046197 -1120.02938864356 -0.000007574813 -1120.03047480407 -0.001086160517 -1120.03047666738 -0.000001863301 -1120.03047623697 0.000000430402 -1120.03047692835 -0.000000691379 -1120.03047697624 -0.000000047889 -1120.03047697921 -0.000000002969 -1120.03047697958 -0.000000000374 -1120.03047697965 -0.000000000066 -1120.03047697961 0.000000000039 -1120.03047698 18 1.115733154397e+03 -7.672244906441e+03 2.905903054634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892493. IVT= 326492 IEndB= 326492 NGot= 2818572288 MDV= 1531910516 LenX= 1531910516 LenY= 1531808951 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85096935e+00 -1.91893525e+00 -3.39856372e-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 58 59 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 1 1 1 1 -0.006695468 0.025682422 0.017821597 -0.011610268 0.021721563 0.019412256 0.002282273 0.020161626 -0.016499090 -0.023473438 0.002842252 -0.010765077 -0.007852002 -0.002741229 0.010223422 -0.001897692 0.006385882 -0.004004510 -0.002521999 0.000257883 -0.006760096 0.006204986 0.002609294 0.001278630 -0.005616436 -0.001535109 0.012205742 0.006036139 0.001017811 0.008576434 -0.000829750 -0.000600442 0.001092456 -0.001121594 -0.002061859 0.000645232 0.000969933 -0.007625223 -0.007146980 -0.002022356 -0.009485985 -0.000674090 -0.000438780 -0.000946368 0.002022084 0.003404716 -0.004923395 -0.004104857 0.000258957 0.000447234 0.002695544 -0.000793382 -0.002018682 -0.003026044 0.012761041 0.004811907 0.002034802 0.019712751 -0.025977023 -0.004762439 0.000650515 0.001818485 0.000389945 -0.001965720 0.001539152 -0.001102527 0.010861705 -0.013663057 -0.000551637 -0.009083090 0.005057591 0.000368455 0.008014939 0.004430937 -0.002257974 -0.001562666 0.005605349 -0.006229630 0.001900475 0.000844470 0.008869072 -0.001381226 -0.002764038 -0.009621395 -0.004150891 0.003288577 -0.005729149 0.000390513 -0.000890959 -0.008827584 0.002314081 0.006795724 0.002803865 -0.000508825 0.000155115 0.007311554 -0.005834069 0.005346006 -0.000353698 -0.004618714 0.002859234 0.004831145 -0.002077055 -0.006431944 -0.002005242 -0.001158440 -0.003464921 0.006327601 0.005139505 -0.004497268 0.000591976 0.000219495 0.001137370 -0.008960767 0.006944262 0.001660521 0.002697510 0.004314761 -0.002229648 -0.004169396 -0.005345874 -0.005636008 -0.002648126 0.000679526 -0.000496264 0.006977144 0.002713499 0.005372300 0.000101914 -0.006430479 -0.000877279 0.003075348 0.004814142 -0.005269654 0.000305225 0.005702248 0.001682648 -0.003233059 -0.006347842 -0.006561938 -0.000935886 0.000495167 0.004899800 -0.000157487 -0.005151495 -0.000215761 0.000823677 0.004636353 -0.005792529 -0.000285323 0.000130375 -0.001911852 0.007748559 -0.002361760 0.008308847 0.001192352 0.012047459 -0.010406430 -0.007265596 0.002166412 -0.006410844 -0.000617202 -0.001524097 0.000646739 -0.007496474 0.006849703 0.004029001 -0.000524230 -0.006988585 -0.015903833 0.000462073 -0.003584244 -0.015823136 -0.008420534 0.002332307 0.015746939 0.006250483 0.025977023 0.007156779 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1120.07354384826 -1120.07357990345 -0.000036055194 -1120.07477170405 -0.001191800596 -1120.07477184482 -0.000000140767 -1120.07477295273 -0.000001107916 -1120.07477425231 -0.000001299574 -1120.07477453971 -0.000000287403 -1120.07477454685 -0.000000007143 -1120.07477454731 -0.000000000462 -1120.07477454739 -0.000000000074 -1120.07477454745 -0.000000000067 -1120.07477455 11 1.114356894177e+03 -7.632014397267e+03 2.886564369413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892493. IVT= 326492 IEndB= 326492 NGot= 2818572288 MDV= 1531910516 LenX= 1531910516 LenY= 1531808951 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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15.957079 15.956947 15.956624 15.956325 15.957776 15.956914 15.957421 15.957722 15.957958 15.955446 15.957368 15.955734 2.384192 2.479524 2.688098 2.759616 1.291269 1.328099 1.422003 1.393805 1.499348 1.414456 1.470556 1.513728 1.477913 1.404854 1.527284 1.340629 1.487511 1.379219 1.482766 1.537772 1.382218 1.488248 1.485727 1.153724 1.603777 1.297608 1.314318 1.381744 1.485472 1.011677 1.230449 1.104488 1.078071 1.146007 1.173132 1.156104 1.332524 1.423321 1.372383 1.187509 1.314529 1.170811 1.191699 1.642233 1.145664 1.382961 1.357520 1.747216 1.258621 1.137754 1.219292 1.248223 1.339611 1.308658 1.329058 1.375484 1.738091 1.421309 1.676341 1.799250 1.346669 1.394295 1.249194 1.169759 1.399445 1.478646 2.248086 2.258316 1.601060 2.310876 2.261222 2.113662 1.834715 1.363759 1.354151 1.159113 1.221535 1.121512 1.105056 1.174771 1.241395 1.093596 1.167020 1.152454 1.365382 1.377835 1.293046 1.279877 1.365819 1.520620 1.263827 1.373898 1.316876 1.331056 1.303307 1.321777 1.294590 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2.745608 2.950162 2.912550 2.942195 2.824606 2.914298 2.931153 2.736764 2.877973 2.868902 2.885526 3.040590 2.911923 2.932624 2.865247 2.887270 2.597779 2.876917 2.768289 2.763568 2.703985 2.983385 2.951929 2.846446 2.785487 2.719321 2.786673 2.705878 2.720590 2.701388 2.830517 2.859433 2.799689 2.799655 2.951282 2.728594 2.741059 2.727858 2.814421 2.800860 2.716104 2.855626 2.894906 3.000699 2.883233 3.031305 2.945357 2.925695 2.988484 3.207696 3.033679 3.002231 3.249539 3.138321 3.345218 3.283321 4.837994 5.031180 5.152409 5.221310 57.421041 57.421314 57.411056 57.419011 57.408357 57.407195 57.407431 57.393919 57.395530 57.398520 57.394593 57.398464 57.398337 57.393048 57.396386 57.378624 57.377998 57.400291 57.396357 57.396782 57.394431 105.849697 105.842768 105.847952 105.839176 1.114356894177D+03 PT33023.800S Sat Sep 2 21:59:50 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13250 0.85914 0.97620 0.85985 1.08227 1.10210 1.19800 0.35888 0.26900 0.32503 1.13230 0.85941 0.94652 0.90027 1.14291 1.08038 1.24061 0.35837 0.26683 0.44787 1.13231 0.85938 0.94688 0.90491 1.31882 1.09828 1.04530 0.50587 0.27656 0.29300 1.13230 0.85944 0.94558 0.91571 1.13150 0.96856 1.36267 0.37898 0.18319 0.51329 1.17429 0.81387 0.71760 0.60488 0.87838 0.86807 0.89086 0.04748 0.05746 0.12239 1.17433 0.81384 0.71841 0.52634 0.86764 0.86822 0.85235 -0.06468 -0.03011 -0.17225 1.17427 0.81388 0.71845 0.59867 0.87231 0.85882 0.90790 0.04163 0.01834 0.11988 1.17432 0.81391 0.71745 0.62833 0.84670 0.87249 0.89705 0.01268 0.07039 0.11847 1.17433 0.81376 0.71541 0.60663 0.85991 0.85919 0.87384 -0.03036 -0.04376 -0.05524 1.17431 0.81394 0.72105 0.58940 0.87474 0.86329 0.89188 0.00844 -0.00024 0.12814 1.17426 0.81407 0.72083 0.65554 0.86977 0.90032 0.90608 0.12247 0.17687 0.23298 1.17423 0.81407 0.71804 0.66141 0.87806 0.88252 0.91925 0.10907 0.15535 0.21412 1.17431 0.81398 0.71750 0.60612 0.89854 0.86180 0.86397 0.05985 0.01760 0.03102 1.17423 0.81412 0.72037 0.63054 0.86198 0.90277 0.92107 0.07635 0.17053 0.30431 1.17423 0.81412 0.72041 0.64551 0.88223 0.89892 0.90483 0.10179 0.18026 0.21302 1.17426 0.81415 0.72092 0.62447 0.88994 0.86379 0.92046 0.16402 0.09512 0.24957 1.17424 0.81411 0.71894 0.66025 0.87622 0.88541 0.91960 0.09577 0.14471 0.21226 1.17419 0.81421 0.72049 0.73993 0.92488 0.92574 0.87986 0.26103 0.26654 0.17102 1.17424 0.81406 0.72009 0.66955 0.90775 0.87908 0.90388 0.26202 0.17523 0.22334 1.17461 0.81358 0.78888 0.38264 0.75713 0.83223 0.87543 0.13578 0.14190 0.04249 1.17419 0.81421 0.72200 0.72404 0.93190 0.93922 0.85925 0.26063 0.24969 0.15124 1.17422 0.81417 0.72423 0.62677 0.87636 0.91167 0.90121 0.10244 0.20709 0.15458 1.17449 0.81385 0.75702 0.42235 0.80355 0.93679 0.73462 0.06345 0.14329 -0.00742 1.17428 0.81390 0.74104 0.57479 0.85822 0.82274 0.93492 0.12467 0.04822 0.12379 1.17421 0.81430 0.72510 0.68278 0.89919 0.92607 0.90108 0.18010 0.23213 0.18716 0.52154 0.24577 0.52458 0.22084 0.52366 0.26783 0.52241 0.24934 0.51954 0.27412 0.51985 0.26120 0.52118 0.24330 0.52069 0.26679 0.51980 0.24908 0.52183 0.26464 0.52155 0.23649 0.52049 0.25053 0.52185 0.25865 0.52034 0.25389 0.52094 0.26048 0.51919 0.28096 0.52002 0.25205 0.51564 0.25274 0.51885 0.24829 0.51747 0.24712 0.51794 0.21222 0.51805 0.25627 0.51274 0.23726 0.51318 0.25063 0.51809 0.26525 0.52133 0.25608 0.52127 0.26675 0.51775 0.22805 0.51754 0.25030 0.51617 0.27297 0.51593 0.26576 0.50044 0.15809 0.50056 0.16338 0.49597 0.15418 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 58 59 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 H H H H -0.162953 -0.375466 -0.381313 -0.391219 -0.175274 0.445898 -0.124156 -0.151777 0.226301 -0.064945 -0.573183 -0.526127 -0.044686 -0.576281 -0.535323 -0.516705 -0.501509 -0.877888 -0.729222 0.055320 -0.826385 -0.492745 0.158002 -0.216572 -0.722110 0.232689 0.254583 0.208506 0.228247 0.206342 0.218951 0.235517 0.212523 0.231122 0.213529 0.241959 0.228989 0.219502 0.225770 0.218578 0.199851 0.227933 0.231624 0.232861 0.235410 0.269842 0.225681 0.250002 0.236184 0.216659 0.222598 0.211975 0.254191 0.232162 0.210860 0.218309 0.341468 0.336056 0.349846 0.00000 -10.00161 -9.96682 -9.93245 -9.91692 -9.91528 -9.90411 -9.90395 -9.90338 -9.90004 -9.89610 -9.89596 -9.89550 -9.89407 -9.89201 -9.88939 -9.88853 -9.88841 -9.88631 -9.88086 -9.88083 -0.98762 -0.97057 -0.92888 -0.90438 -0.79492 -0.77399 -0.72886 -0.71730 -0.69957 -0.69029 -0.67949 -0.65474 -0.64153 -0.61786 -0.61181 -0.60495 -0.57379 -0.55120 -0.54771 -0.54164 -0.52482 -0.51382 -0.49398 -0.48665 -0.47444 -0.46989 -0.45231 -0.44555 -0.43489 -0.43104 -0.41887 -0.40964 -0.40772 -0.40276 -0.39274 -0.38666 -0.38184 -0.37994 -0.36895 -0.36447 -0.36004 -0.35630 -0.34828 -0.34588 -0.34139 -0.33940 -0.33702 -0.33410 -0.32941 -0.32791 -0.32019 -0.31431 -0.30868 -0.30745 -0.29979 -0.29668 -0.29215 -0.29021 -0.28667 -0.27996 -0.27729 -0.27199 -0.26775 -0.26368 -0.26287 -0.25561 -0.24548 -0.24068 -0.23757 -0.22521 -0.22217 -0.08551 0.03465 0.05450 0.05757 0.06499 0.06918 0.07338 0.08047 0.08772 0.08936 0.09520 0.09995 0.10797 0.11087 0.11335 0.11485 0.12036 0.12186 0.12365 0.12664 0.12788 0.13109 0.13349 0.14071 0.14340 0.14676 0.15063 0.15312 0.15936 0.16049 0.16243 0.16550 0.16888 0.17341 0.17491 0.17908 0.18018 0.18416 0.18996 0.19483 0.19657 0.19789 0.20100 0.20277 0.20496 0.21072 0.21405 0.22065 0.22208 0.22980 0.23623 0.23880 0.23971 0.24501 0.24934 0.25351 0.25795 0.26377 0.27084 0.27810 0.28247 0.29236 0.29336 0.29846 0.30384 0.31413 0.31641 0.31868 0.32488 0.33383 0.33628 0.34531 0.35236 0.35370 0.36201 0.36790 0.37164 0.37480 0.38030 0.39668 0.39924 0.40272 0.40825 0.41257 0.41734 0.42460 0.42563 0.43664 0.44838 0.45192 0.45525 0.46072 0.46529 0.47902 0.48254 0.48660 0.48890 0.49061 0.50139 0.50417 0.51239 0.51716 0.52869 0.53401 0.55130 0.55614 0.56266 0.57075 0.57692 0.58023 0.58495 0.58908 0.60659 0.61769 0.62520 0.63132 0.64934 0.65924 0.66473 0.69707 0.69809 0.71322 0.74331 0.75326 0.78275 0.78379 0.80204 0.81355 0.82555 0.83266 0.85068 0.85718 0.87971 0.88451 0.88863 0.89694 0.90109 0.91112 0.91443 0.92766 0.93125 0.94385 0.95901 0.96626 0.97274 0.98925 0.99774 1.01072 1.01221 1.03276 1.03479 1.04553 1.04842 1.06383 1.06742 1.07953 1.08117 1.09419 1.09530 1.10134 1.11151 1.11680 1.12373 1.13343 1.14446 1.14757 1.15106 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13254 0.85913 0.97390 0.87988 1.07666 1.07511 1.21456 0.36421 0.29209 0.35286 1.13234 0.85941 0.94474 0.91038 1.02687 1.13962 1.27917 0.28626 0.35488 0.49962 1.13236 0.85937 0.94629 0.91840 1.23699 1.19619 1.00455 0.44307 0.39740 0.29046 1.13234 0.85945 0.94288 0.92416 1.14865 1.12594 1.16620 0.42183 0.36517 0.37904 1.17434 0.81389 0.71620 0.62192 0.86851 0.85769 0.88591 0.04507 0.05213 0.11308 1.17438 0.81385 0.71759 0.53973 0.85819 0.85893 0.84907 -0.05638 -0.02700 -0.14128 1.17430 0.81389 0.71705 0.61289 0.86562 0.85460 0.90089 0.04437 0.01977 0.11807 1.17436 0.81392 0.71665 0.63825 0.83721 0.87155 0.89146 0.01209 0.05779 0.12844 1.17435 0.81376 0.71585 0.61042 0.85384 0.85222 0.87627 -0.02340 -0.04728 -0.06425 1.17437 0.81397 0.71970 0.60796 0.86392 0.85141 0.88612 0.00848 0.00085 0.11659 1.17430 0.81409 0.71948 0.66878 0.86214 0.89574 0.89801 0.11899 0.17767 0.21932 1.17426 0.81409 0.71643 0.68113 0.87582 0.87649 0.91177 0.11449 0.15031 0.19470 1.17435 0.81400 0.71821 0.62405 0.89801 0.83945 0.86853 0.07686 0.01628 0.05781 1.17429 0.81416 0.71936 0.65253 0.84813 0.89429 0.91345 0.08457 0.17344 0.27430 1.17427 0.81415 0.71890 0.66284 0.87352 0.88810 0.90151 0.10366 0.17456 0.21059 1.17432 0.81417 0.72010 0.64303 0.88034 0.85185 0.91271 0.16491 0.10620 0.23226 1.17428 0.81414 0.71825 0.67458 0.86632 0.88155 0.91327 0.08962 0.14376 0.19650 1.17422 0.81422 0.71922 0.74552 0.91788 0.92013 0.87659 0.25342 0.26350 0.16795 1.17424 0.81409 0.72167 0.64494 0.91152 0.88562 0.88785 0.17854 0.15134 0.16054 1.17468 0.81357 0.79050 0.42522 0.74979 0.80781 0.87605 0.15185 0.11460 0.04797 1.17420 0.81424 0.72063 0.73265 0.92851 0.93737 0.85503 0.25032 0.24685 0.14582 1.17428 0.81419 0.72206 0.64799 0.86890 0.90052 0.88989 0.10856 0.19383 0.14984 1.17462 0.81382 0.75815 0.46294 0.78219 0.92089 0.72897 0.06899 0.15653 0.00833 1.17436 0.81392 0.73758 0.59484 0.83747 0.82049 0.92166 0.15138 0.07048 0.10562 1.17426 0.81433 0.72331 0.69727 0.89211 0.91906 0.88955 0.18532 0.23575 0.18460 0.51604 0.27139 0.51854 0.24757 0.51783 0.26674 0.51659 0.27885 0.51350 0.28515 0.51468 0.27384 0.51629 0.25624 0.51560 0.27337 0.51496 0.23727 0.51699 0.27419 0.51618 0.25510 0.51584 0.26300 0.51563 0.27010 0.51515 0.27172 0.51662 0.26974 0.51344 0.28414 0.51581 0.26404 0.51219 0.26087 0.51488 0.26175 0.51345 0.25501 0.51309 0.23941 0.51027 0.26264 0.50967 0.24507 0.50991 0.25974 0.51398 0.26876 0.51581 0.27272 0.51530 0.27919 0.50818 0.22394 0.51261 0.26086 0.51107 0.27918 0.51125 0.27289 0.46686 0.16213 0.48291 0.16765 0.46444 0.16322 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 58 59 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 H H H H -0.220943 -0.433297 -0.425089 -0.465672 -0.148734 0.412905 -0.121452 -0.141698 0.238217 -0.043371 -0.548522 -0.509491 -0.087534 -0.548511 -0.522100 -0.499899 -0.472274 -0.852649 -0.530354 0.047942 -0.805621 -0.470054 0.124570 -0.227808 -0.715546 0.212568 0.233887 0.215431 0.204561 0.201345 0.211480 0.227475 0.211036 0.247770 0.208814 0.228725 0.221167 0.214273 0.213130 0.213639 0.202416 0.220154 0.226942 0.223373 0.231535 0.247498 0.227082 0.245256 0.230354 0.217263 0.211470 0.205509 0.267881 0.226533 0.209751 0.215861 0.371014 0.349448 0.372345 0.00000 1.24838177e+00 -1.03103525e+00 2.42092628e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1731 -2.6206 0.6153 4.1611 -163.5090 -153.9854 -158.0200 8.4007 -0.7584 2.6903 -5.0042 4.5194 0.4848 8.4007 -0.7584 2.6903 -38.9018 14.4028 7.2421 -16.6211 -8.9910 6.0275 -10.5019 -19.2730 -0.7423 -17.7859 -9897.9195 -1985.7708 -1531.7876 -75.6438 94.5605 -37.4740 51.3978 38.5134 67.6580 -1987.4814 -1906.9115 -598.2867 111.2157 15.2368 69.3247 0 -1120.0747745 5.269E-9 5.176E-5 -3.7204971,3.3600921,0.360405,6.2457033,-0.5638176,2.0001686 C01 [X(C21H34O4)] 1.2483818 -1.0310352 0.2420926 @ -0.000075651 0.000082964 -0.000053660 0.000060542 0.000013080 -0.000091153 0.000113714 0.000089903 -0.000202214 0.000102401 0.000022497 0.000003317 -0.000008904 0.000027503 -0.000016355 -0.000012749 0.000006748 0.000009210 0.000008431 0.000028760 0.000042697 -0.000013097 -0.000023131 -0.000003860 0.000082413 0.000020481 -0.000030238 0.000010113 -0.000009369 -0.000010567 -0.000005407 -0.000002007 -0.000002294 -0.000050638 -0.000008074 0.000023656 -0.000024271 0.000059308 0.000022907 0.000005140 0.000001436 -0.000004713 0.000011062 -0.000002714 0.000004085 -0.000013712 -0.000005986 -0.000025282 0.000011502 -0.000019706 -0.000006275 -0.000016759 -0.000025650 0.000016121 -0.000021775 0.000023127 -0.000088568 -0.000058669 -0.000079219 -0.000202641 0.000057869 -0.000044574 0.000022712 -0.000001660 -0.000011931 -0.000009785 -0.000216677 -0.000123397 0.000421448 0.000095956 -0.000013645 0.000027188 -0.000008087 -0.000000061 -0.000003238 -0.000009349 0.000009541 -0.000009793 -0.000000317 -0.000003174 0.000046710 -0.000017960 0.000002701 -0.000018018 0.000010009 -0.000002352 -0.000002656 -0.000005098 0.000004316 0.000002959 0.000000561 -0.000006723 0.000002294 0.000000233 -0.000009797 0.000013183 -0.000006494 0.000001136 0.000005461 0.000010112 -0.000003667 -0.000003514 0.000002515 -0.000001323 -0.000010100 0.000006615 -0.000011689 -0.000010034 -0.000005452 -0.000000774 -0.000008603 0.000002905 -0.000000332 0.000003474 -0.000002050 -0.000007540 -0.000006996 0.000001775 -0.000006915 -0.000008270 -0.000005838 -0.000002112 0.000003214 0.000014491 0.000011362 0.000008744 -0.000006378 -0.000008297 -0.000005464 -0.000003311 -0.000015671 0.000002158 -0.000001002 -0.000001797 0.000003961 0.000001894 0.000017625 -0.000019697 0.000012764 0.000012230 0.000018968 0.000018915 -0.000004075 -0.000002606 0.000012735 -0.000006415 0.000000306 0.000031756 -0.000037241 0.000001119 0.000009075 -0.000005491 -0.000008826 0.000002146 -0.000000713 0.000001085 -0.000018856 0.000038412 -0.000004244 0.000001061 -0.000002634 -0.000005370 0.000000209 0.000002102 -0.000005694 -0.000005016 -0.000003528 -0.000004710 0.000016327 -0.000008396 0.000093250 -0.000026388 -0.000000221 0.000019025 -0.000073672 0.000045108 0.000066185 316.2222999999998 AuxInfo=1/0/N:25,18,21,22,17,16,15,14,12,11,19,10,13,7,5,8,20,24,6,9,23,1,4,2,3/E:(24,25)/CRV:17.3,22.1/rA:59O1OOOCCCCCCCCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s6;s8s11;s9;s5;s7;s10s14;s13s15;s6;s13;s1s9;s9;s10;s2s3s19;s4s20s23;s22;s5;s7;s8;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;s21;s21;s22;s22;s24;s25;s25;s25;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000150786 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C21H34O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2222999999998 0 1 AuxInfo=1/0/N:25,18,21,22,17,16,15,14,12,11,19,10,13,7,5,8,20,24,6,9,23,1,4,2,3/E:(24,25)/CRV:17.3,22.1/rA:59O1OOOCCCCCCCCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s6;s8s11;s9;s5;s7;s10s14;s13s15;s6;s13;s1s9;s9;s10;s2s3s19;s4s20s23;s22;s5;s7;s8;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;s21;s21;s22;s22;s24;s25;s25;s25;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16030.inp" -scrdir="/scratch/" chk=000150786-Freq.chk nprocshared=8 mem=21GB #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 000150786 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 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000581 0.000138 0.046099 0.012755 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.603549e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2511.0183175581 318 736 318 96 96 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 59 59 59 1.00e+00 60 F C21H34O4 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 0 0 316.2222999999998 AuxInfo=1/0/N:25,18,21,22,17,16,15,14,12,11,19,10,13,7,5,8,20,24,6,9,23,1,4,2,3/E:(24,25)/CRV:17.3,22.1/rA:59O1OOOCCCCCCCCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s6;s6;s8s11;s9;s5;s7;s10s14;s13s15;s6;s13;s1s9;s9;s10;s2s3s19;s4s20s23;s22;s5;s7;s8;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;s21;s21;s22;s22;s24;s25;s25;s25;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4307316 0.1208345 0.1159159 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= 23871 NPrTT= 118968 LenC2= 20884 LenP2D= 64857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.95D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 302 302 302 304 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1119.46619228736 -1119.68501563110 -0.218823343736 -1119.95926078118 -0.274245150084 -1118.85077622431 1.108484556870 -1119.94115817641 -1.090381952102 -1120.07298066349 -0.131822487082 -1120.07316588967 -0.000185226175 -1120.07354816140 -0.000382271734 -1120.07356409867 -0.000015937273 -1120.07451893839 -0.000954839712 -1120.07452042147 -0.000001483086 -1120.07451998101 0.000000440464 -1120.07452117059 -0.000001189586 -1120.07452125579 -0.000000085194 -1120.07452125842 -0.000000002627 -1120.07452125882 -0.000000000400 -1120.07452125882 -0.000000000005 -1120.07452125886 -0.000000000038 -1120.07452126 18 1.114358048055e+03 -7.632015453770e+03 2.886564566897e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1302893029. IVT= 327028 IEndB= 327028 NGot= 2818572288 MDV= 1531909980 LenX= 1531909980 LenY= 1531808415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 2818571376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1302583087. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 2.19D+02 2.41D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 3.78D+01 9.68D-01. 177 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 7.28D-02 2.56D-02. 177 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 2.77D-05 2.88D-04. 83 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 1.88D-09 3.72D-06. 4 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 1.39D-13 3.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 795 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.770 -1.348 214.329 3.567 -6.381 200.492 370.823 -13.047 370.887 6.424 -16.422 377.065 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7790.200S Sat Sep 2 22:16:18 2017 -18.78113 -18.76814 -18.76615 -18.76242 -10.01317 -10.00163 -9.96681 -9.93244 -9.91690 -9.91525 -9.90411 -9.90395 -9.90333 -9.90002 -9.89607 -9.89595 -9.89547 -9.89408 -9.89200 -9.88937 -9.88853 -9.88841 -9.88631 -9.88087 -9.88084 -0.98763 -0.97058 -0.92888 -0.90439 -0.79490 -0.77399 -0.72885 -0.71729 -0.69957 -0.69029 -0.67949 -0.65474 -0.64153 -0.61786 -0.61181 -0.60496 -0.57379 -0.55119 -0.54771 -0.54164 -0.52482 -0.51382 -0.49398 -0.48664 -0.47444 -0.46989 -0.45230 -0.44554 -0.43488 -0.43103 -0.41886 -0.40963 -0.40771 -0.40275 -0.39274 -0.38666 -0.38184 -0.37993 -0.36895 -0.36447 -0.36005 -0.35629 -0.34828 -0.34588 -0.34139 -0.33940 -0.33702 -0.33410 -0.32941 -0.32792 -0.32019 -0.31430 -0.30868 -0.30744 -0.29979 -0.29667 -0.29215 -0.29021 -0.28667 -0.27997 -0.27730 -0.27199 -0.26775 -0.26369 -0.26287 -0.25561 -0.24549 -0.24068 -0.23757 -0.22521 -0.22217 -0.08552 0.03464 0.05449 0.05758 0.06500 0.06919 0.07339 0.08047 0.08773 0.08938 0.09521 0.09997 0.10798 0.11088 0.11334 0.11486 0.12036 0.12186 0.12366 0.12665 0.12789 0.13109 0.13349 0.14072 0.14341 0.14676 0.15063 0.15311 0.15936 0.16050 0.16244 0.16550 0.16889 0.17341 0.17492 0.17909 0.18018 0.18417 0.18996 0.19483 0.19659 0.19790 0.20100 0.20277 0.20495 0.21072 0.21405 0.22065 0.22209 0.22980 0.23624 0.23879 0.23971 0.24502 0.24933 0.25351 0.25795 0.26376 0.27084 0.27809 0.28247 0.29236 0.29337 0.29847 0.30384 0.31413 0.31642 0.31868 0.32486 0.33385 0.33630 0.34533 0.35237 0.35369 0.36201 0.36789 0.37164 0.37481 0.38031 0.39669 0.39925 0.40272 0.40823 0.41254 0.41734 0.42458 0.42563 0.43661 0.44837 0.45193 0.45525 0.46072 0.46530 0.47902 0.48254 0.48659 0.48890 0.49060 0.50139 0.50413 0.51242 0.51716 0.52869 0.53403 0.55133 0.55616 0.56267 0.57077 0.57696 0.58023 0.58496 0.58911 0.60661 0.61773 0.62523 0.63131 0.64938 0.65924 0.66471 0.69708 0.69813 0.71326 0.74338 0.75328 0.78278 0.78381 0.80205 0.81356 0.82555 0.83268 0.85069 0.85718 0.87973 0.88452 0.88865 0.89693 0.90108 0.91113 0.91445 0.92765 0.93125 0.94382 0.95905 0.96626 0.97274 0.98925 0.99776 1.01072 1.01222 1.03277 1.03480 1.04553 1.04843 1.06383 1.06741 1.07953 1.08118 1.09419 1.09530 1.10135 1.11151 1.11680 1.12374 1.13343 1.14446 1.14759 1.15106 1.15827 1.17120 1.18061 1.19432 1.21008 1.21497 1.21760 1.23525 1.24373 1.24792 1.26241 1.26830 1.28505 1.32532 1.33876 1.36041 1.37137 1.40560 1.40690 1.43443 1.46450 1.48768 1.50521 1.57922 1.62506 1.66912 1.69617 1.71779 1.80220 1.85191 22.39555 22.48282 22.54358 22.57337 22.58634 22.60756 22.61642 22.61917 22.63220 22.64291 22.65705 22.67531 22.68345 22.69417 22.69845 22.70572 22.71117 22.73466 22.74812 22.76104 22.77421 41.51029 41.53673 41.55480 41.58817 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 58 59 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 H H H H -0.220862 -0.433221 -0.425051 -0.465619 -0.148562 0.412847 -0.120093 -0.140945 0.237794 -0.043793 -0.548049 -0.510197 -0.087361 -0.548408 -0.522803 -0.499784 -0.472267 -0.852751 -0.530398 0.047735 -0.805414 -0.470123 0.124344 -0.227818 -0.715431 0.212406 0.233463 0.215226 0.204723 0.201237 0.211443 0.227603 0.211119 0.247872 0.208745 0.228644 0.221192 0.214317 0.213098 0.213603 0.202449 0.220145 0.226957 0.223359 0.231502 0.247450 0.227070 0.245225 0.230358 0.217194 0.211471 0.205549 0.267894 0.226508 0.209722 0.215840 0.371038 0.349454 0.372353 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 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 -0.220862 -0.062183 -0.075597 -0.093266 0.063844 0.412847 0.113370 0.074281 0.237794 0.160931 -0.135369 -0.071475 0.160510 -0.111019 -0.087295 -0.073083 -0.049673 -0.170933 -0.055879 0.047735 -0.112637 -0.053103 0.124344 0.040076 -0.063360 0.00000 -1.23730522e+00 1.06744951e+00 1.02521975e-01 2.66770135e+02 -1.34775936e+00 2.14329232e+02 3.56702531e+00 -6.38116048e+00 2.00492026e+02 -12.8563 -6.0376 -0.0010 -0.0008 -0.0005 11.5684 32.5689 50.8379 62.2909 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2657 50.6808 62.2431 73.1243 87.5720 102.5009 113.9216 131.5888 143.7899 176.0529 184.1500 195.3820 220.4848 232.5986 235.1420 238.8661 251.4638 264.5836 269.3382 277.5856 283.0064 295.5199 304.2950 312.6315 330.3877 351.7073 357.9032 374.9981 383.2122 394.4910 402.7687 426.7944 444.9834 446.0857 478.5111 481.4512 520.8494 528.7713 561.6044 568.9639 581.8175 593.5590 605.8627 624.7089 630.3533 692.6488 698.5289 718.7513 771.2888 776.2284 803.2058 819.1467 828.1009 836.2763 843.9516 845.1389 880.7145 891.5952 896.2257 914.4448 928.0959 937.7336 944.4801 963.9106 974.8628 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