Gaussian 09 GINC-KIMIK2065 CBGUSER 000192156 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 372.2424999999997 0 1 AuxInfo=1/0/N:29,22,18,19,17,26,13,23,16,24,12,25,28,20,27,9,8,14,21,10,15,7,11,6,5,2,3,1,4/CRV:6.3,8.3,10.3,13.3,14.3,15.3,19.3,24.1,25.1,27.1/rA:59OOO1OO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s8;s2s10s12;s10;s11s13;s9;s7;s17;s15s19;s3s11;s15;s15;s20;s4s21;s23;s5s24s26;s4s6;s28;s8;s9;s10;s12;s12;s13;s13;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s1;s2;s24;s25;s25;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11304.inp" -scrdir="/scratch/" chk=000192156.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192156 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 16 16 12 12 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 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 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 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 1 2 2 3 4 4 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 16 17 17 17 18 18 18 19 19 19 20 21 22 22 22 23 23 24 24 25 25 26 26 28 29 29 29 11 51 14 52 21 25 28 27 28 8 11 12 18 9 13 30 10 17 31 14 15 32 16 21 14 33 34 16 35 36 37 20 22 23 38 39 19 40 41 42 43 44 20 45 46 24 25 47 48 49 26 50 27 53 54 55 27 56 29 57 58 59 1.4379 0.9805 1.4307 0.9887 1.2047 1.4444 1.3852 1.2149 1.2097 1.5597 1.5741 1.5314 1.5325 1.5343 1.5391 1.1223 1.5538 1.5404 1.1156 1.555 1.5639 1.1239 1.5469 1.5421 1.5426 1.1063 1.1162 1.5448 1.1011 1.1037 1.1202 1.5304 1.5389 1.519 1.1081 1.1027 1.5332 1.1067 1.1081 1.1045 1.1003 1.0963 1.503 1.1108 1.1094 1.3408 1.522 1.1025 1.0963 1.0939 1.3345 1.0952 1.4798 1.0904 1.1079 1.1099 1.4872 1.0906 1.4844 1.103 1.1036 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 25 8 8 8 11 11 12 7 7 7 9 9 13 8 8 8 10 10 17 9 9 9 14 14 15 1 1 1 7 7 16 7 7 7 14 14 33 8 8 8 16 16 35 2 2 2 10 10 12 10 10 10 20 20 22 11 11 11 13 13 38 9 9 9 19 19 40 7 7 7 42 42 43 17 17 17 20 20 45 15 15 19 3 3 11 15 15 15 47 47 48 15 15 26 20 20 27 4 4 4 21 21 54 23 23 27 5 5 24 4 4 6 28 28 28 57 57 58 1 2 4 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 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 51 52 28 11 12 18 12 18 18 9 13 30 13 30 30 10 17 31 17 31 31 14 15 32 15 32 32 7 16 21 16 21 21 14 33 34 33 34 34 16 35 36 35 36 36 10 12 37 12 37 37 20 22 23 22 23 23 13 38 39 38 39 39 19 40 41 40 41 41 42 43 44 43 44 44 20 45 46 45 46 46 19 24 24 11 25 25 47 48 49 48 49 49 26 50 50 27 53 53 21 54 55 54 55 55 27 56 56 24 26 26 6 29 29 57 58 59 58 59 59 110.6632 110.9564 116.9828 100.0126 108.5619 113.8546 115.5443 108.375 110.2751 111.044 104.106 107.916 119.3104 107.0305 106.9317 107.3795 110.4009 110.216 110.701 109.3166 108.8158 113.8648 110.7129 107.0563 113.5534 105.1038 105.8407 111.1148 110.7025 102.8306 104.9334 113.7295 113.698 112.8224 110.4681 109.8094 110.1443 107.9735 105.321 104.5401 111.953 111.4468 111.694 110.9854 106.3357 112.3016 109.8628 100.9068 114.9705 108.8509 108.9726 106.7621 114.0049 109.171 108.2206 112.1834 106.601 107.0261 110.3797 110.6004 111.0229 112.0179 105.845 112.0049 109.7683 110.1862 109.5289 109.3115 105.8526 111.1467 111.6656 112.6262 106.7142 106.9906 107.3779 110.5269 110.517 109.6891 109.5069 111.3233 105.1565 115.2617 122.9291 121.8057 121.907 124.0928 114.0001 110.7186 111.1433 112.1442 107.3638 107.2304 108.0286 124.097 114.2726 121.6036 122.8984 122.7308 114.3698 111.25 109.8072 102.9637 112.248 110.7673 109.4052 122.12 122.9499 114.9275 122.3132 121.9358 115.7503 121.1981 108.7771 130.0238 112.5736 110.5308 111.0465 107.143 108.1361 107.1782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 51 52 52 52 28 28 28 25 25 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 13 13 13 30 30 30 7 7 7 9 9 9 30 30 30 8 8 8 17 17 17 31 31 31 8 8 8 10 10 10 31 31 31 9 9 9 15 15 15 32 32 32 9 9 9 14 14 14 32 32 32 1 1 1 7 7 7 21 21 21 1 1 7 7 16 16 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 10 10 22 22 23 23 10 10 10 20 20 20 23 23 23 10 10 20 20 22 22 9 9 9 40 40 40 41 41 41 17 17 45 45 46 46 15 15 19 19 3 3 3 11 11 11 15 15 50 50 20 20 53 53 23 23 56 56 4 4 4 6 6 6 1 1 1 2 2 2 4 4 4 4 4 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 11 11 11 14 14 14 25 25 25 28 28 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 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 7 16 21 10 12 37 21 54 55 6 29 9 13 30 9 13 30 9 13 30 1 16 21 1 16 21 1 16 21 14 33 34 14 33 34 14 33 34 42 43 44 42 43 44 42 43 44 10 17 31 10 17 31 10 17 31 16 35 36 16 35 36 16 35 36 14 15 32 14 15 32 14 15 32 19 40 41 19 40 41 19 40 41 2 12 37 2 12 37 2 12 37 20 22 23 20 22 23 20 22 23 13 38 39 13 38 39 13 38 39 3 25 3 25 3 25 2 10 37 2 10 37 2 10 37 11 38 39 11 38 39 11 38 39 19 24 19 24 19 24 47 48 49 47 48 49 47 48 49 26 50 26 50 26 50 20 45 46 20 45 46 20 45 46 15 24 15 24 15 24 27 53 27 53 4 54 55 4 54 55 27 56 27 56 5 26 5 26 5 24 5 24 57 58 59 57 58 59 -67.5217 48.662 170.4472 76.6287 -52.6667 -167.6057 -72.4914 52.3874 168.829 -1.4856 178.8475 173.5926 43.9858 -69.3945 -64.995 165.3981 52.0179 58.2468 -71.36 175.2597 82.9374 -36.7454 -161.6086 -33.3359 -153.0187 82.1181 -157.6312 82.6861 -42.1772 53.1732 -70.5986 173.6658 164.5046 40.7328 -75.0027 -72.1957 164.0325 48.297 -178.5234 -59.4806 61.4331 71.1604 -169.7969 -48.8831 -56.2197 62.8231 -176.2632 63.4259 -175.804 -55.5619 -175.5451 -54.775 65.4671 -54.1274 66.6427 -173.1152 -34.6597 -155.7426 85.3001 -159.1097 79.8074 -39.1498 79.4232 -41.6597 -160.6169 -52.1058 178.5156 63.6013 -172.6861 57.9353 -56.9791 67.4585 -61.9201 -176.8345 -173.0986 65.0062 -51.1871 -54.3331 -176.2283 67.5785 65.8221 -56.0732 -172.2664 -82.6272 43.9646 166.5095 45.3068 171.8986 -65.5565 160.5257 -72.8825 49.6624 -57.5979 61.848 -179.0775 172.8575 -67.6967 51.3778 58.076 177.5218 -63.4037 -103.4006 135.6687 18.8735 16.5569 -104.3737 138.8311 141.44 20.5093 -96.2859 -150.0176 29.9976 89.7373 -90.2475 -30.2868 149.7284 83.5345 -44.2957 -166.7752 -152.5152 79.6547 -42.8248 -38.0032 -165.8334 71.6871 10.9237 131.4453 -110.4597 132.178 -107.3003 10.7947 -109.345 11.1767 129.2717 58.1527 -121.1753 -64.9706 115.7014 177.7032 -1.6248 66.5396 -174.2261 -53.1858 -174.8427 -55.6084 65.4319 -53.9834 65.2509 -173.7088 119.6091 -62.2506 1.4772 179.6176 -116.812 61.3284 52.0561 -69.3315 175.1748 174.0883 52.7007 -62.793 -70.355 168.2574 52.7638 -55.9576 123.3787 66.026 -114.6377 -178.1221 1.2142 0.7498 -179.6547 -178.5351 1.0605 -22.9989 -146.4963 90.8854 156.9855 33.4881 -89.1302 -0.4386 178.9526 -178.4481 0.943 -179.8549 0.4275 0.5186 -179.1989 179.6902 -0.5911 0.2536 179.9723 7.9306 -111.8413 129.341 -171.6972 68.5308 -50.2869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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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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= 27495 NPrTT= 139300 LenC2= 23242 LenP2D= 71598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 5.10D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00158 0.00234 0.00309 0.00345 0.00429 0.00475 0.00544 0.00712 0.00747 0.00780 0.00963 0.01106 0.01204 0.01388 0.01445 0.01538 0.01583 0.01734 0.01909 0.02047 0.02149 0.02246 0.02441 0.02822 0.02895 0.03457 0.03517 0.03590 0.03735 0.04000 0.04111 0.04269 0.04336 0.04417 0.04571 0.04676 0.04760 0.04777 0.04894 0.04956 0.05032 0.05129 0.05176 0.05296 0.05391 0.05455 0.05483 0.05647 0.05768 0.05876 0.05945 0.06235 0.06448 0.06616 0.06915 0.06960 0.07098 0.07219 0.07353 0.07363 0.07428 0.07513 0.07645 0.07911 0.08290 0.08415 0.08593 0.09062 0.09169 0.09560 0.10025 0.11043 0.11629 0.11668 0.12206 0.13649 0.14200 0.14591 0.15120 0.15287 0.15604 0.15675 0.15989 0.15999 0.16003 0.16009 0.16013 0.16058 0.16067 0.16120 0.16184 0.16381 0.16545 0.16720 0.16824 0.17757 0.19315 0.19581 0.20521 0.21644 0.22556 0.22744 0.23290 0.23616 0.24087 0.24678 0.25006 0.25093 0.25236 0.25440 0.26201 0.26352 0.26946 0.27310 0.27745 0.28137 0.28405 0.28445 0.28663 0.28872 0.28951 0.29450 0.29946 0.30229 0.30490 0.31300 0.31334 0.31442 0.31604 0.31911 0.32126 0.32276 0.32427 0.32606 0.32664 0.32698 0.32803 0.32829 0.32908 0.32966 0.33015 0.33144 0.33282 0.33299 0.33327 0.33371 0.33485 0.33580 0.33793 0.33925 0.34063 0.34107 0.34217 0.34439 0.34541 0.34741 0.34789 0.34875 0.36060 0.40143 0.41302 0.44447 0.49035 0.51118 0.51851 0.53872 0.58799 0.82907 0.98971 1.01401 RFO step: Lambda=-1.21888539D-07. 1 2 0.00066808 0.00000038 0.00000033 0.00000007 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 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 2.80316 1.86965 2.80080 1.87273 2.37082 2.78611 2.64425 2.41351 2.37167 2.94961 3.02050 2.91475 2.93548 2.91784 2.92787 2.11519 2.95279 2.93035 2.09223 2.93994 3.02214 2.10666 2.95030 2.89404 2.93366 2.09389 2.09556 2.96296 2.08591 2.08916 2.10081 2.89347 2.96762 2.86482 2.08471 2.08775 2.93536 2.09118 2.09851 2.08566 2.08014 2.08362 2.86329 2.09483 2.08827 2.58714 2.90601 2.07774 2.08774 2.08445 2.57629 2.07518 2.79457 2.07385 2.08283 2.08203 2.80348 2.07180 2.84992 2.08103 2.08887 2.07850 1.90053 1.88983 2.00965 1.73107 1.89950 1.96171 2.00929 1.90803 1.94521 1.97917 1.81423 1.86482 2.08816 1.83102 1.87460 1.89805 1.92180 1.90445 1.92245 1.91332 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-0.00011 0.00011 0.00004 0.00005 -0.00002 0.00228 0.00239 0.00217 0.00230 0.00240 0.00218 0.00022 0.00002 -0.00031 0.00012 -0.00005 0.00021 -0.00019 -0.00006 0.00002 -0.00002 -0.00051 0.00005 0.00014 -0.00009 0.00004 0.00005 0.00000 0.00006 0.00001 0.00010 -0.00050 0.00005 0.00012 -0.00001 -0.00002 0.00001 0.00002 -0.00005 -0.00003 0.00001 0.00005 -0.00008 0.00033 0.00001 0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00005 -0.00004 0.00003 -0.00001 -0.00002 -0.00007 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00003 0.00000 -0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00005 0.00009 0.00012 0.00022 -0.00003 -0.00003 0.00012 -0.00017 -0.00008 0.00006 -0.00013 0.00010 0.00002 0.00003 -0.00007 0.00006 0.00005 0.00001 -0.00001 0.00008 -0.00019 -0.00017 0.00019 -0.00008 -0.00003 0.00000 0.00009 0.00015 -0.00015 -0.00014 0.00007 0.00010 -0.00002 0.00000 0.00004 0.00000 -0.00002 0.00007 -0.00009 0.00000 0.00007 -0.00008 -0.00003 0.00000 0.00005 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0.00005 0.00023 0.00000 0.00006 -0.00014 -0.00011 -0.00005 -0.00025 -0.00017 -0.00011 -0.00031 -0.00015 -0.00015 -0.00020 -0.00014 -0.00013 -0.00018 -0.00013 -0.00012 -0.00017 -0.00018 -0.00017 -0.00032 -0.00028 -0.00027 -0.00042 -0.00008 -0.00007 -0.00022 -0.00040 -0.00022 -0.00031 -0.00029 -0.00012 -0.00021 -0.00033 -0.00016 -0.00024 0.00022 0.00032 0.00018 0.00031 0.00040 0.00027 0.00041 0.00050 0.00036 0.00054 0.00015 0.00026 0.00063 0.00023 0.00034 0.00058 0.00019 0.00029 -0.00060 -0.00064 -0.00070 -0.00045 -0.00050 -0.00056 -0.00030 -0.00034 -0.00041 0.00048 0.00027 0.00034 0.00013 0.00019 -0.00002 -0.00022 -0.00028 -0.00013 -0.00018 -0.00024 -0.00009 -0.00027 -0.00032 -0.00018 0.00044 0.00053 0.00066 0.00050 0.00059 0.00072 0.00054 0.00063 0.00076 -0.00031 -0.00080 -0.00037 -0.00087 0.00021 -0.00029 0.00007 0.00008 0.00009 0.00015 0.00017 0.00017 -0.00028 -0.00027 -0.00027 0.00079 0.00081 0.00028 0.00030 0.00107 0.00109 0.00064 0.00072 0.00066 0.00048 0.00056 0.00050 0.00056 0.00064 0.00058 -0.00026 0.00023 -0.00043 0.00006 -0.00036 0.00014 0.00030 0.00035 -0.00023 -0.00018 -0.00042 -0.00045 -0.00062 -0.00021 -0.00024 -0.00041 -0.00027 -0.00012 -0.00029 -0.00014 -0.00026 -0.00025 -0.00031 -0.00030 0.00024 0.00023 0.00010 0.00009 -0.00083 -0.00086 -0.00081 -0.00085 -0.00088 -0.00084 2.80338 1.86967 2.80048 1.87284 2.37077 2.78631 2.64406 2.41344 2.37169 2.94958 3.01999 2.91480 2.93562 2.91775 2.92791 2.11524 2.95279 2.93041 2.09224 2.94004 3.02164 2.10671 2.95042 2.89403 2.93364 2.09390 2.09558 2.96291 2.08589 2.08917 2.10085 2.89338 2.96795 2.86483 2.08472 2.08771 2.93534 2.09118 2.09849 2.08568 2.08012 2.08357 2.86325 2.09486 2.08827 2.58712 2.90594 2.07771 2.08772 2.08444 2.57627 2.07517 2.79453 2.07382 2.08281 2.08203 2.80345 2.07179 2.84988 2.08102 2.08887 2.07850 1.90048 1.88992 2.00977 1.73129 1.89947 1.96168 2.00940 1.90786 1.94513 1.97923 1.81410 1.86492 2.08818 1.83105 1.87452 1.89812 1.92185 1.90446 1.92244 1.91340 1.90347 2.00699 1.95052 1.84673 2.00556 1.80670 1.82276 1.95258 1.94357 1.81269 1.79978 1.96172 1.99847 1.96975 1.90619 1.93423 1.88988 1.89595 1.86438 1.81757 1.96107 1.92657 1.95503 1.93347 1.87121 1.91218 1.94435 1.87861 1.97998 1.87615 1.86808 1.84645 1.97877 1.91692 1.90093 1.96467 1.85842 1.86488 1.90961 1.90299 1.94969 1.96513 1.87106 1.97961 1.91774 1.89305 1.90817 1.89470 1.86705 1.92246 1.93144 1.95962 1.87827 1.86813 1.90108 1.93734 1.89902 1.91932 1.91696 1.92421 1.86546 2.01745 2.13471 2.13044 2.13412 2.12663 2.02228 1.91775 1.90863 1.95363 1.91568 1.88020 1.88741 2.16931 2.01251 2.09988 2.14763 2.11193 2.02361 1.94337 1.93700 1.83858 1.93115 1.91527 1.89570 2.12196 2.12863 2.03253 2.12934 2.12594 2.02789 2.13895 1.93470 2.20951 1.93576 1.89848 1.92039 1.87870 1.93188 1.89748 -1.12727 0.87658 3.03595 2.85293 0.64765 -1.39523 -1.23283 0.92675 2.97524 -0.08365 3.04958 3.11756 0.82232 -1.15691 -1.05994 2.92801 0.94878 1.10330 -1.19194 3.11202 1.35954 -0.73088 -2.89206 -0.66364 -2.75407 1.36794 -2.86841 1.32435 -0.83682 0.95239 -1.15063 3.08326 2.87700 0.77397 -1.27532 -1.22064 2.95952 0.91023 -3.05807 -0.98328 1.14502 1.32060 -2.88780 -0.75949 -0.92041 1.15438 -3.00050 0.99570 3.10369 -1.09083 -3.13633 -1.02834 1.06032 -1.03307 1.07492 -3.11960 -0.59652 -2.71607 1.47939 -2.82604 1.33759 -0.75013 1.37581 -0.74374 -2.83146 -0.85470 3.10119 1.12760 -2.96233 0.99357 -0.98002 1.22625 -1.10104 -3.07463 -2.99336 1.14832 -0.88701 -0.90004 -3.04154 1.20631 1.20056 -0.94095 -2.97628 -1.38389 0.80097 2.86271 0.91758 3.10245 -1.11900 2.89373 -1.20459 0.85715 -1.02216 1.05989 3.13637 2.93303 -1.26810 0.80837 0.96633 3.04837 -1.15834 -1.71186 2.45776 0.41650 0.38476 -1.72881 2.51311 2.52151 0.40794 -1.63332 -2.70381 0.45632 1.46553 -1.65752 -0.58063 2.57949 1.32114 -0.84636 -2.91277 -2.84971 1.26597 -0.80044 -0.83111 -2.99861 1.21817 0.12025 2.20815 -1.96849 2.24381 -1.95148 0.15507 -1.95095 0.13695 2.24349 1.02172 -2.08393 -1.11096 2.06657 3.11537 0.00972 1.12897 -3.05048 -0.95928 -3.10368 -0.99994 1.09126 -0.98084 1.12289 -3.06909 2.05373 -1.14628 0.00132 3.08450 -2.08045 1.00272 0.86710 -1.24430 3.00115 3.01389 0.90248 -1.13525 -1.23832 2.93347 0.89573 -0.96441 2.14134 1.13639 -2.04105 -3.09561 0.01013 -0.00497 3.13267 -3.10831 0.02933 -0.27230 -2.43520 1.75636 2.85084 0.68795 -1.40368 -0.01695 3.11170 -3.09736 0.03129 3.13557 -0.01028 -0.00226 3.13507 -3.12472 0.02113 0.02913 -3.10821 0.62566 -1.43730 2.76908 -2.52470 1.69551 -0.38129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000013 0.003968 0.000668 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.893752e-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 R61 R62 1 1 2 2 3 4 4 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 16 17 17 17 18 18 18 19 19 19 20 21 22 22 22 23 23 24 24 25 25 26 26 28 29 29 29 11 51 14 52 21 25 28 27 28 8 11 12 18 9 13 30 10 17 31 14 15 32 16 21 14 33 34 16 35 36 37 20 22 23 38 39 19 40 41 42 43 44 20 45 46 24 25 47 48 49 26 50 27 53 54 55 27 56 29 57 58 59 1.4834 0.9894 1.4821 0.991 1.2546 1.4743 1.3993 1.2772 1.255 1.5609 1.5984 1.5424 1.5534 1.5441 1.5494 1.1193 1.5625 1.5507 1.1072 1.5557 1.5992 1.1148 1.5612 1.5315 1.5524 1.108 1.1089 1.5679 1.1038 1.1055 1.1117 1.5312 1.5704 1.516 1.1032 1.1048 1.5533 1.1066 1.1105 1.1037 1.1008 1.1026 1.5152 1.1085 1.1051 1.3691 1.5378 1.0995 1.1048 1.103 1.3633 1.0981 1.4788 1.0974 1.1022 1.1018 1.4835 1.0963 1.5081 1.1012 1.1054 1.0999 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 11 14 25 8 8 8 11 11 12 7 7 7 9 9 13 8 8 8 10 10 17 9 9 9 14 14 15 1 1 1 7 7 16 7 7 7 14 14 33 8 8 8 16 16 35 2 2 2 10 10 12 10 10 10 20 20 22 11 11 11 13 13 38 9 9 9 19 19 40 7 7 7 42 42 43 17 17 17 20 20 45 15 15 19 3 3 11 15 15 15 47 47 48 15 15 26 20 20 27 4 4 4 21 21 54 23 23 27 5 5 24 4 4 6 28 28 28 57 57 58 1 2 4 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 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 51 52 28 11 12 18 12 18 18 9 13 30 13 30 30 10 17 31 17 31 31 14 15 32 15 32 32 7 16 21 16 21 21 14 33 34 33 34 34 16 35 36 35 36 36 10 12 37 12 37 37 20 22 23 22 23 23 13 38 39 38 39 39 19 40 41 40 41 41 42 43 44 43 44 44 20 45 46 45 46 46 19 24 24 11 25 25 47 48 49 48 49 49 26 50 50 27 53 53 21 54 55 54 55 55 27 56 56 24 26 26 6 29 29 57 58 59 58 59 59 108.8921 108.2793 115.1447 99.1831 108.8334 112.3977 115.1236 109.3219 111.4523 113.3978 103.9476 106.8465 119.6428 104.9097 107.4065 108.7504 110.1109 109.1169 110.1485 109.6252 109.0719 115.0016 111.7455 105.8145 114.9116 103.5162 104.4315 111.8662 111.3671 103.8672 103.1161 112.3929 114.5048 112.8585 109.2143 110.8237 108.283 108.6261 106.8263 104.1394 112.3573 110.3893 112.0169 110.78 107.2093 109.5586 111.3976 107.6333 113.448 107.4992 107.0356 105.7783 113.365 109.8151 108.9467 112.5689 106.4892 106.8513 109.4077 109.0422 111.7084 112.5934 107.1984 113.436 109.8783 108.4571 109.3307 108.5513 106.973 110.1559 110.6657 112.2823 107.6143 107.0358 108.9125 111.0064 108.8118 109.9622 109.8316 110.2491 106.8805 115.5951 122.3062 122.0645 122.2773 121.8479 115.8658 109.8747 109.3605 111.9431 109.7597 107.7265 108.1343 124.2941 115.3027 120.3185 123.0522 121.0063 115.9411 111.3475 110.9868 105.3525 110.6347 109.7361 108.614 121.5771 121.9634 116.4555 122.0006 121.8085 116.1905 122.5509 110.8445 126.6026 110.9063 108.7759 110.0288 107.6416 110.6908 108.7196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51 51 51 52 52 52 28 28 28 25 25 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 13 13 13 30 30 30 7 7 7 9 9 9 30 30 30 8 8 8 17 17 17 31 31 31 8 8 8 10 10 10 31 31 31 9 9 9 15 15 15 32 32 32 9 9 9 14 14 14 32 32 32 1 1 1 7 7 7 21 21 21 1 1 7 7 16 16 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 10 10 22 22 23 23 10 10 10 20 20 20 23 23 23 10 10 20 20 22 22 9 9 9 40 40 40 41 41 41 17 17 45 45 46 46 15 15 19 19 3 3 3 11 11 11 15 15 50 50 20 20 53 53 23 23 56 56 4 4 4 6 6 1 1 1 2 2 2 4 4 4 4 4 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 11 11 11 14 14 14 25 25 25 28 28 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 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 7 16 21 10 12 37 21 54 55 6 29 9 13 30 9 13 30 9 13 30 1 16 21 1 16 21 1 16 21 14 33 34 14 33 34 14 33 34 42 43 44 42 43 44 42 43 44 10 17 31 10 17 31 10 17 31 16 35 36 16 35 36 16 35 36 14 15 32 14 15 32 14 15 32 19 40 41 19 40 41 19 40 41 2 12 37 2 12 37 2 12 37 20 22 23 20 22 23 20 22 23 13 38 39 13 38 39 13 38 39 3 25 3 25 3 25 2 10 37 2 10 37 2 10 37 11 38 39 11 38 39 11 38 39 19 24 19 24 19 24 47 48 49 47 48 49 47 48 49 26 50 26 50 26 50 20 45 46 20 45 46 20 45 46 15 24 15 24 15 24 27 53 27 53 4 54 55 4 54 55 27 56 27 56 5 26 5 26 5 24 5 24 57 58 59 57 58 -64.7371 50.0704 173.8044 163.4607 37.1078 -79.9391 -70.6345 53.0885 170.4651 -4.781 174.7414 178.6263 47.1171 -66.29 -60.7397 167.7511 54.344 63.213 -68.2962 178.2968 77.8846 -41.8913 -165.7134 -38.0271 -157.803 78.3748 -164.3598 75.8643 -47.9578 54.5685 -65.9259 176.6531 164.8223 44.3279 -73.0931 -69.9436 169.562 52.1411 -175.2271 -56.3479 65.5852 75.661 -165.4598 -43.5267 -52.7414 66.1378 -171.9291 57.0495 177.8252 -62.492 -179.6924 -58.9167 60.7661 -59.1811 61.5946 -178.7227 -34.1694 -155.6108 84.7744 -161.9126 76.646 -42.9689 78.8352 -42.6062 -162.2211 -48.9603 177.6949 64.6254 -169.7129 56.9424 -56.1272 70.2638 -63.0809 -176.1505 -171.4842 65.8067 -50.8041 -51.5515 -174.2606 69.1286 68.8058 -53.9033 -170.5141 -79.3039 45.8743 164.0112 52.5558 177.734 -64.1291 165.7752 -69.0466 49.0904 -58.5963 60.7187 179.6861 168.0146 -72.6704 46.297 55.333 174.648 -66.3847 -98.0482 140.8558 23.9038 22.071 -99.025 144.023 144.4889 23.3929 -93.559 -154.9444 26.1297 83.9496 -94.9763 -33.2789 147.7952 75.7086 -48.4771 -166.882 -163.2659 72.5484 -45.8565 -47.6036 -171.7892 69.8059 6.8645 126.4873 -112.8239 128.5319 -111.8453 8.8435 -111.8125 7.8103 128.499 58.5577 -119.3547 -63.6319 118.4558 178.4857 0.5733 64.6809 -174.7846 -54.9677 -177.8366 -57.3021 62.5148 -56.1819 64.3526 -175.8305 117.6249 -65.7233 0.0598 176.7116 -119.2627 57.3891 49.6447 -71.3344 171.9151 172.6557 51.6766 -65.0739 -70.9822 168.0386 51.2882 -55.2416 122.6763 65.1348 -116.9473 -177.345 0.5729 -0.302 179.4691 -178.0802 1.6909 -15.5778 -139.5005 100.6677 163.3531 39.4304 -80.4013 -0.9559 178.2945 -177.4491 1.8013 179.6702 -0.5748 -0.1116 179.6434 -179.0471 1.1975 1.6633 -178.0922 35.8953 -82.3023 158.7031 -144.6061 97.1962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 372.2424999999997 AuxInfo=1/0/N:29,22,18,19,17,26,13,23,16,24,12,25,28,20,27,9,8,14,21,10,15,7,11,6,5,2,3,1,4/CRV:6.3,8.3,10.3,13.3,14.3,15.3,19.3,24.1,25.1,27.1/rA:59OOO1OO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s8;s2s10s12;s10;s11s13;s9;s7;s17;s15s19;s3s11;s15;s15;s20;s4s21;s23;s5s24s26;s4s6;s28;s8;s9;s10;s12;s12;s13;s13;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s1;s2;s24;s25;s25;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3610005 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0.03023 0.05792 0.05946 0.06610 0.07164 0.07379 0.07766 0.08683 0.09464 0.09890 0.10172 0.10922 0.11245 0.11454 0.11526 0.11701 0.12238 0.12506 0.12817 0.13402 0.13523 0.13764 0.14059 0.14283 0.14523 0.15032 0.15582 0.15763 0.16146 0.16233 0.16876 0.16956 0.17298 0.17587 0.18227 0.18742 0.18974 0.19459 0.19799 0.20192 0.20560 0.20955 0.21278 0.21465 0.22175 0.22751 0.22926 0.23033 0.23218 0.23374 0.24113 0.24784 0.25016 0.25284 0.25719 0.26330 0.26816 0.27354 0.28537 0.28781 0.29068 0.29470 0.29875 0.30585 0.31047 0.31819 0.32585 0.33082 0.33239 0.33761 0.34789 0.34978 0.35525 0.36310 0.36925 0.37355 0.37464 0.37557 0.38153 0.38614 0.39306 0.40029 0.40418 0.40611 0.41037 0.41451 0.42053 0.42448 0.42693 0.43769 0.44276 0.44886 0.45661 0.46255 0.47192 0.47731 0.48299 0.48557 0.48958 0.49976 0.50318 0.50617 0.51238 0.51317 0.52296 0.53252 0.53521 0.53718 0.54823 0.55245 0.55818 0.57054 0.58065 0.58206 0.59642 0.60500 0.60672 0.61669 0.62686 0.64026 0.64246 0.66017 0.66911 0.67026 0.67895 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0.00444 -0.00953 0.00689 0.00538 0.02636 0.00034 -0.00855 -0.11436 -0.00201 -0.03562 -0.01771 -0.01353 0.00135 0.00179 0.00202 0.00099 -0.00206 0.00049 0.00481 0.00050 -0.00103 0.00744 -0.01754 0.00840 0.00509 -0.00175 -0.00037 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 -4.8746 -3.2513 -0.1566 5.8615 -215.9315 -169.8109 -167.5931 -26.0539 -8.9760 -3.7449 -31.4863 14.6342 16.8521 -26.0539 -8.9760 -3.7449 -391.2032 15.5323 27.0877 -14.0628 -20.9675 -93.3093 -27.0745 -8.4755 19.4586 1.7176 -15341.1533 -2731.6206 -1238.0036 -1514.8632 -280.9373 -314.5141 218.6740 27.5014 197.9036 -2676.3765 -2416.2622 -682.4400 -181.8531 -10.6072 -130.2664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.2424999999997 AuxInfo=1/0/N:29,22,18,19,17,26,13,23,16,24,12,25,28,20,27,9,8,14,21,10,15,7,11,6,5,2,3,1,4/CRV:6.3,8.3,10.3,13.3,14.3,15.3,19.3,24.1,25.1,27.1/rA:59OOO1OO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s8;s2s10s12;s10;s11s13;s9;s7;s17;s15s19;s3s11;s15;s15;s20;s4s21;s23;s5s24s26;s4s6;s28;s8;s9;s10;s12;s12;s13;s13;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s1;s2;s24;s25;s25;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3449394 0.0885178 0.0796882 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= 332 332 332 332 332 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 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= 27495 NPrTT= 139300 LenC2= 23113 LenP2D= 70933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 5.42D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 329 330 331 331 333 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1343.39764899838 -1343.41164430871 -0.013995310333 -1343.82428235550 -0.412638046788 -1343.81143263279 0.012849722710 -1343.98966081882 -0.178228186029 -1344.01376147879 -0.024100659974 -1344.01582652003 -0.002065041233 -1344.01633015442 -0.000503634397 -1344.01638968256 -0.000059528136 -1344.01655541118 -0.000165728623 -1344.01656626382 -0.000010852636 -1344.01655849307 0.000007770745 -1344.01657092034 -0.000012427270 -1344.01657131086 -0.000000390516 -1344.01657132661 -0.000000015750 -1344.01657132768 -0.000000001075 -1344.01657132783 -0.000000000147 -1344.01657132787 -0.000000000040 -1344.01657133 18 1.338985949534e+03 -9.216333690601e+03 3.493825472718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390368 IEndB= 390368 NGot= 402653184 MDV= 402402307 LenX= 402402307 LenY= 402279366 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. -1.91782697e+00 -1.27914501e+00 -6.15924019e-02 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 8 8 6 6 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 -0.004973491 0.009307633 0.023897205 -0.005997438 0.014064300 -0.028027305 -0.039405476 -0.035583188 -0.052040687 -0.022146254 -0.000783869 0.004082555 0.075089982 0.021570285 0.036675027 0.061334879 0.009996690 -0.023310651 0.001234284 -0.000862478 0.004866457 -0.003640031 -0.001212197 -0.005112791 -0.000209056 -0.002165100 0.007003248 -0.002443624 -0.002174497 0.008625320 -0.006415787 -0.003580705 -0.003754349 -0.009941281 0.010298110 0.007702423 0.006889071 -0.005881469 -0.002075849 0.002795578 0.008066748 0.017162622 0.012650809 0.007085259 0.008010376 -0.007349826 -0.009497554 -0.007231126 -0.003828162 -0.006649382 -0.003112103 -0.004386549 -0.000697171 -0.008735403 0.009281943 -0.008255756 -0.004190525 -0.016780260 -0.005695423 -0.009567603 0.044950063 0.028368590 0.046640105 -0.004968858 0.006752055 -0.014674279 -0.023564486 -0.008222443 -0.011376887 0.018350189 0.010244231 0.009872799 -0.001097339 0.007621117 0.013449345 0.021884381 0.006283567 0.010484715 -0.067973413 -0.018166342 -0.032363813 -0.051119334 -0.008694482 0.020498503 -0.016339131 0.009542000 -0.011790719 0.000018336 0.001703977 -0.003810222 0.000342871 -0.002589534 0.005593909 -0.001734212 -0.001575669 -0.005702855 0.002451604 -0.002700498 0.000906415 0.006688466 -0.001696851 0.000238837 0.001596231 -0.001384499 0.000898022 0.000356775 0.000977139 -0.002127783 -0.002639977 -0.011092427 0.001901086 0.000811407 0.002347365 0.001049435 -0.001124803 0.002112458 0.002454947 -0.000461124 -0.000292468 -0.000746457 -0.000448516 0.002646818 0.001215931 0.002335376 -0.000117865 0.001677790 0.001534349 -0.005608436 -0.004123820 -0.000169923 -0.004878878 -0.002167924 -0.003049956 -0.000258739 0.000946083 -0.000243419 0.003299509 0.000696744 0.002335097 -0.000968544 0.001715437 0.006709396 -0.001257528 -0.000317197 -0.000977861 -0.005858036 -0.003343866 0.000608718 0.002502263 -0.001076242 0.005888600 -0.001919472 0.003095522 -0.000303217 0.003877662 0.000932052 0.002074715 -0.005092649 0.000185238 -0.000742339 -0.005885554 0.000956158 0.007421519 -0.001116743 -0.001681649 -0.000127240 0.004658865 0.000450756 0.004333016 -0.001436429 0.001371033 0.002204156 -0.000386412 -0.001368921 0.002430566 0.000912645 -0.001425070 0.075089982 0.014965743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1344.04960167774 -1344.04958826489 0.000013412850 -1344.04958930962 -0.000001044731 -1344.04971937939 -0.000130069770 -1344.04972807849 -0.000008699104 -1344.04972015249 0.000007926006 -1344.04972935716 -0.000009204677 -1344.04972968682 -0.000000329655 -1344.04972969194 -0.000000005119 -1344.04972969232 -0.000000000382 -1344.04972969236 -0.000000000045 -1344.04972969236 0.000000000005 -1344.04972969 12 1.337496841825e+03 -9.136944629321e+03 3.455201994296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390368 IEndB= 390368 NGot= 402653184 MDV= 402402307 LenX= 402402307 LenY= 402279366 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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V V V V V V V V V V V V V V V V V V V V V V V V -18.819026 -18.784371 -18.777343 -18.774974 -18.766474 -18.730998 -10.044355 -10.006776 -9.981093 -9.970719 -9.969830 -9.963862 -9.937167 -9.931655 -9.929299 -9.925602 -9.919862 -9.918440 -9.917060 -9.915897 -9.910563 -9.910549 -9.910159 -9.909285 -9.906242 -9.906090 -9.902087 -9.887158 -9.881052 -1.024104 -0.976499 -0.952942 -0.942773 -0.934564 -0.920686 -0.804965 -0.787070 -0.740248 -0.727358 -0.720917 -0.706290 -0.692317 -0.679401 -0.668007 -0.658261 -0.641371 -0.619338 -0.601978 -0.577362 -0.573456 -0.559821 -0.547801 -0.523727 -0.518372 -0.501954 -0.498012 -0.483916 -0.472494 -0.461252 -0.460189 -0.452121 -0.440497 -0.437643 -0.429034 -0.424987 -0.420440 -0.417440 -0.415776 -0.406429 -0.402416 -0.393789 -0.389695 -0.380365 -0.377860 -0.373285 -0.370463 -0.366506 -0.364000 -0.356842 -0.354660 -0.352129 -0.342823 -0.342597 -0.338522 -0.337579 -0.333745 -0.330787 -0.325428 -0.320852 -0.316999 -0.314467 -0.313654 -0.310125 -0.301872 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1.630105 1.657993 1.699905 1.721890 1.747311 1.828680 1.832450 22.352638 22.361859 22.435823 22.512018 22.544599 22.551827 22.576934 22.586713 22.600078 22.601008 22.620676 22.627141 22.636333 22.659537 22.672956 22.687833 22.700128 22.705514 22.714681 22.733140 22.759634 22.768378 22.778246 41.492043 41.518435 41.536632 41.557349 41.566431 41.579190 29.115651 29.117039 29.116265 29.116987 29.117786 29.117570 15.958088 15.953779 15.958215 15.956189 15.956386 15.959452 15.957632 15.957921 15.954546 15.957408 15.956160 15.953907 15.956718 15.954783 15.956439 15.956141 15.956926 15.957197 15.953705 15.955011 15.952903 15.955637 15.954817 2.465093 2.609582 2.538619 2.838425 2.505409 2.606115 1.377366 1.431354 1.487025 1.469927 1.603565 1.476168 1.574654 1.581809 1.513583 1.542004 1.531338 1.448820 1.499927 1.504819 1.492562 1.423771 1.490522 1.633217 1.593205 1.235870 1.542035 1.854523 1.291426 1.317308 1.271035 1.304781 1.220974 1.612073 1.559984 1.282548 1.177551 1.250917 1.185828 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1.529083 1.809252 1.865812 1.776488 1.774513 2.007656 1.677700 1.892281 2.096990 1.918157 2.185006 2.073042 2.051569 2.279963 1.968614 2.222349 1.984701 2.110937 2.090614 2.095671 2.133921 1.943268 2.095999 2.440320 2.067633 2.086721 2.201286 2.112697 2.011687 2.390861 2.643410 2.613647 1.943033 1.866698 2.582788 2.301995 2.093977 2.187638 2.087915 1.827076 2.203831 2.120882 2.049487 1.968574 2.454435 1.919358 2.236018 2.140055 2.330961 2.242014 2.290695 2.267617 2.350263 2.396943 2.330573 2.221142 2.380010 1.963164 2.273027 2.198281 2.619113 2.097892 2.447178 2.245505 2.403682 2.614630 2.285855 2.559722 2.582358 2.444690 2.483710 2.554046 2.545328 2.498550 2.824804 2.815357 2.775263 2.625233 2.820049 2.796165 2.785369 2.755839 2.863276 2.885323 2.777682 2.957077 2.825135 2.888730 2.993561 2.826080 2.857417 2.863716 2.871173 2.941581 2.999380 2.855719 3.017654 2.929727 2.742346 2.853349 2.841622 2.829854 2.870343 2.742230 2.905547 2.821738 2.806864 2.930879 2.822639 2.717138 2.742729 2.930620 2.736698 2.747886 2.848959 2.838049 2.864188 2.984797 2.829338 2.860506 2.827403 2.841926 2.858492 2.775974 3.011444 2.965346 3.043909 2.927146 2.920250 2.971376 3.287428 3.042679 3.207259 3.226484 3.649336 3.365469 5.114995 5.043714 5.168434 5.220351 5.168305 4.815762 57.413199 57.406332 57.418504 57.417012 57.406460 57.395025 57.390208 57.410691 57.400445 57.397969 57.396216 57.398991 57.400549 57.400825 57.382773 57.397922 57.395981 57.386479 57.397894 57.397675 57.402642 57.403487 57.394772 105.846644 105.846661 105.846743 105.841212 105.843124 105.842459 1.337496841825D+03 PT43188.400S 2017-10-19T12:29:03.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13225 0.85948 0.93483 0.92927 1.15475 1.29837 1.01930 0.36505 0.49168 0.27413 1.13226 0.85950 0.93876 0.90164 1.29307 1.17029 1.00917 0.46353 0.41312 0.23125 1.13245 0.85916 0.97426 0.85528 1.23042 1.14315 1.03107 0.33073 0.32458 0.26100 1.13237 0.85929 0.95371 0.86920 1.18723 1.17449 1.07728 0.37239 0.37239 0.22855 1.13244 0.85923 0.97297 0.83660 1.09001 1.33046 0.98487 0.24630 0.43422 0.32436 1.13242 0.85924 0.96957 0.84307 1.09435 1.11165 1.21499 0.19286 0.39549 0.41336 1.17435 0.81378 0.71900 0.53235 0.84000 0.87946 0.86371 -0.01492 -0.03073 -0.10938 1.17433 0.81385 0.71634 0.61407 0.87729 0.86012 0.87941 0.06161 0.02690 0.09837 1.17428 0.81389 0.71681 0.61346 0.87152 0.86227 0.89748 0.04621 0.04909 0.07949 1.17435 0.81388 0.71734 0.62696 0.85207 0.86434 0.89269 0.00596 0.04236 0.21394 1.17445 0.81365 0.73835 0.56562 0.90764 0.88843 0.72734 0.06712 0.01532 -0.03258 1.17422 0.81401 0.71335 0.69910 0.88134 0.88166 0.92400 0.14745 0.09921 0.25217 1.17425 0.81416 0.71933 0.64048 0.86335 0.89043 0.92206 0.10571 0.15220 0.28843 1.17442 0.81390 0.73281 0.62359 0.89193 0.92405 0.73307 0.07311 0.22442 0.03957 1.17428 0.81375 0.71861 0.62373 0.87052 0.87293 0.86970 -0.00297 -0.09317 -0.01841 1.17425 0.81413 0.71797 0.65071 0.88581 0.85855 0.93447 0.13922 0.10379 0.28715 1.17427 0.81413 0.72170 0.64855 0.86117 0.90109 0.90630 0.05507 0.19349 0.21201 1.17417 0.81414 0.71599 0.77883 0.92656 0.94449 0.86657 0.21302 0.28096 0.14824 1.17421 0.81410 0.71715 0.70760 0.90038 0.88049 0.91440 0.20665 0.12046 0.23018 1.17445 0.81374 0.75891 0.35076 0.90313 0.89993 0.75589 -0.19447 -0.18151 0.09812 1.17457 0.81357 0.79458 0.35010 0.88409 0.83095 0.76880 0.10572 0.07524 0.09420 1.17420 0.81419 0.72108 0.73096 0.94432 0.94066 0.84348 0.28232 0.24550 0.14205 1.17444 0.81383 0.75829 0.49732 0.92376 0.90970 0.75711 0.07150 0.09615 0.17206 1.17435 0.81388 0.74720 0.61351 0.91900 0.91072 0.81039 0.21403 0.25368 0.24354 1.17434 0.81402 0.74516 0.65764 0.85195 0.89650 0.87331 0.14934 0.12735 0.13466 1.17439 0.81393 0.75210 0.57699 0.90239 0.92892 0.79542 0.10451 0.16997 0.21840 1.17452 0.81387 0.79256 0.33018 0.85557 0.93237 0.73444 0.06036 0.00461 0.13909 1.17459 0.81397 0.81644 0.18514 0.91669 0.75733 0.79515 0.03866 0.10446 0.08134 1.17413 0.81434 0.72666 0.71446 0.89459 0.93335 0.93510 0.17046 0.20408 0.21026 0.51548 0.28424 0.51574 0.25151 0.50902 0.24266 0.51115 0.25856 0.50471 0.22257 0.51784 0.25617 0.51666 0.23811 0.51586 0.23797 0.50817 0.22171 0.51266 0.24980 0.51663 0.25433 0.51432 0.26335 0.50613 0.19258 0.52466 0.29588 0.51439 0.23110 0.51082 0.26094 0.51282 0.24993 0.50457 0.21152 0.51372 0.24520 0.51902 0.26541 0.51678 0.20419 0.48910 0.16276 0.48925 0.17213 0.51482 0.21706 0.50577 0.21205 0.50313 0.22687 0.51373 0.23261 0.50393 0.23028 0.50157 0.24521 0.50349 0.25142 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 O O C C 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 -0.459110 -0.412596 -0.142095 -0.226895 -0.211449 -0.226999 0.332386 -0.122270 -0.124496 -0.203902 0.134668 -0.586493 -0.570394 -0.230877 0.171042 -0.566047 -0.487783 -0.862977 -0.665619 0.621045 0.108166 -0.838757 -0.174171 -0.700290 -0.424264 -0.437014 0.162438 0.316242 -0.777437 0.200276 0.232746 0.248319 0.230286 0.272717 0.225994 0.245227 0.246167 0.270112 0.237546 0.229044 0.222333 0.301287 0.179462 0.254513 0.228243 0.237251 0.283914 0.241078 0.215572 0.279035 0.348142 0.338622 0.268127 0.282176 0.269997 0.253662 0.265790 0.253222 0.245086 0.00000 -18.73100 -10.04436 -10.00678 -9.98109 -9.97072 -9.96983 -9.96386 -9.93717 -9.93165 -9.92930 -9.92560 -9.91986 -9.91844 -9.91706 -9.91590 -9.91056 -9.91055 -9.91016 -9.90928 -9.90624 -9.90609 -9.90209 -9.88716 -9.88105 -1.02410 -0.97650 -0.95294 -0.94277 -0.93456 -0.92069 -0.80497 -0.78707 -0.74025 -0.72736 -0.72092 -0.70629 -0.69232 -0.67940 -0.66801 -0.65826 -0.64137 -0.61934 -0.60198 -0.57736 -0.57346 -0.55982 -0.54780 -0.52373 -0.51837 -0.50195 -0.49801 -0.48392 -0.47249 -0.46125 -0.46019 -0.45212 -0.44050 -0.43764 -0.42903 -0.42499 -0.42044 -0.41744 -0.41578 -0.40643 -0.40242 -0.39379 -0.38969 -0.38036 -0.37786 -0.37329 -0.37046 -0.36651 -0.36400 -0.35684 -0.35466 -0.35213 -0.34282 -0.34260 -0.33852 -0.33758 -0.33375 -0.33079 -0.32543 -0.32085 -0.31700 -0.31447 -0.31365 -0.31012 -0.30187 -0.29682 -0.29239 -0.29040 -0.28098 -0.27515 -0.27278 -0.26043 -0.24326 -0.24163 -0.23812 -0.22606 -0.22458 -0.21718 -0.18277 -0.08964 -0.08678 -0.05863 -0.03720 0.00966 0.03315 0.04997 0.05613 0.06059 0.06907 0.07231 0.07672 0.08112 0.08736 0.09295 0.09399 0.10124 0.10468 0.11109 0.11446 0.11868 0.11905 0.12232 0.12520 0.12835 0.13172 0.13653 0.13744 0.14206 0.14401 0.14986 0.15137 0.15369 0.15661 0.15892 0.16132 0.16710 0.16844 0.17008 0.17952 0.18182 0.18427 0.18917 0.18952 0.19238 0.19891 0.19941 0.20508 0.20942 0.21563 0.22054 0.22270 0.22451 0.22952 0.23293 0.23468 0.24071 0.24593 0.25247 0.25340 0.25536 0.25902 0.26964 0.27686 0.28268 0.28588 0.28780 0.29332 0.29925 0.30511 0.30983 0.31342 0.32419 0.32514 0.33063 0.33820 0.34286 0.34429 0.34950 0.35856 0.36119 0.36714 0.36846 0.37203 0.37660 0.38409 0.38682 0.38941 0.39488 0.39668 0.40422 0.40565 0.41699 0.42053 0.42957 0.43384 0.43910 0.44643 0.45091 0.46083 0.46564 0.47273 0.47529 0.47941 0.48243 0.48507 0.49506 0.50066 0.50634 0.50872 0.51318 0.52505 0.52911 0.54079 0.54932 0.55427 0.55796 0.56594 0.57405 0.58494 0.58781 0.60189 0.61269 0.61466 0.62008 0.62678 0.64855 0.65391 0.66741 0.67026 0.68195 0.69436 0.70103 0.72005 0.73287 0.74862 0.76263 0.76706 0.78134 0.78302 0.80071 0.80881 0.82131 0.82562 0.83285 0.83907 0.84339 0.86747 0.87299 0.88950 0.89225 0.89978 0.90753 0.91250 0.92123 0.93203 0.94441 0.95010 0.95500 0.96959 0.97535 0.98373 0.99598 1.00176 1.00568 1.01332 1.02577 1.02898 1.04054 1.05646 1.06426 1.07018 1.07573 1.08688 1.09606 1.10946 1.11486 1.12496 1.13820 1.14192 1.14614 1.15022 1.15714 1.17005 1.18429 1.18971 1.21849 1.22320 1.23646 1.25128 1.25699 1.26467 1.27062 1.28850 1.30196 1.32488 1.34348 1.34472 1.36335 1.37675 1.41667 1.45111 1.46669 1.50087 1.54102 1.58476 1.63011 1.65799 1.69990 1.72189 1.74731 1.82868 1.83245 22.35264 22.36186 22.43582 22.51202 22.54460 22.55183 22.57693 22.58671 22.60008 22.60101 22.62068 22.62714 22.63633 22.65954 22.67296 22.68783 22.70013 22.70551 22.71468 22.73314 22.75963 22.76838 22.77825 41.49204 41.51843 41.53663 41.55735 41.56643 41.57919 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 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0.24448 0.50014 0.23777 0.50492 0.25212 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 O O C C 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 -0.470531 -0.469382 -0.185301 -0.227633 -0.255806 -0.273143 0.363954 -0.090902 -0.167361 -0.158232 0.137284 -0.655127 -0.552406 -0.146857 0.135264 -0.550825 -0.471394 -0.861259 -0.646657 0.572719 0.127335 -0.773586 -0.189658 -0.655945 -0.412586 -0.414454 0.182217 0.323654 -0.755526 0.169064 0.254903 0.235921 0.230200 0.268969 0.223927 0.243419 0.220538 0.274179 0.236328 0.228985 0.210614 0.259791 0.264786 0.237509 0.227907 0.234735 0.282275 0.228565 0.215815 0.264477 0.345806 0.358331 0.261781 0.277841 0.276285 0.252726 0.251420 0.262083 0.242964 0.00000 -1.94737355e+00 -9.54156859e-01 -1.58152021e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9497 -2.4252 -0.4020 5.5266 -216.9313 -164.9137 -173.5676 -28.9418 -12.6023 -7.6494 -31.7937 20.2238 11.5699 -28.9418 -12.6023 -7.6494 -385.7567 15.2916 22.8761 -24.1834 -43.6760 -111.9002 -31.3146 -10.7211 1.7488 -11.6907 -15468.8552 -2806.9260 -1336.2024 -1579.9086 -429.9696 -286.6562 136.9980 -14.0496 148.2259 -2788.3388 -2577.3725 -699.8036 -248.3666 -42.4902 -152.8867 0 -1344.0497297 4.942E-9 3.253E-5 -23.6378585,15.0359102,8.6019483,-21.5175307,-9.3694805,-5.6871615 C01 [X(C23H30O6)] -1.9473736 -0.9541569 -0.158152 @ -0.000008164 0.000008739 0.000075005 0.000062936 -0.000039932 0.000091717 0.000021154 0.000009923 0.000026430 -0.000000531 0.000056024 -0.000077502 -0.000048282 -0.000013148 -0.000018628 -0.000014876 0.000003073 -0.000007309 -0.000042921 -0.000047688 0.000088486 0.000043146 0.000041202 -0.000025735 -0.000064443 0.000032959 0.000008467 0.000112750 0.000006979 -0.000044596 0.000021719 0.000020727 -0.000153746 0.000008971 -0.000015800 -0.000000332 -0.000001713 -0.000013715 0.000005595 -0.000021590 -0.000000374 -0.000106246 -0.000103031 -0.000014232 0.000167935 0.000003106 -0.000018363 0.000014034 0.000018889 -0.000015163 0.000024078 -0.000017249 -0.000045979 -0.000058750 0.000007078 0.000024802 -0.000005831 -0.000019382 0.000010958 -0.000010861 -0.000004836 0.000006031 -0.000018534 0.000018171 -0.000016462 -0.000079704 0.000019801 0.000013555 -0.000014923 0.000011227 0.000006420 0.000002715 0.000055652 -0.000064110 0.000012930 0.000007322 -0.000009948 -0.000000358 0.000024728 0.000011697 0.000028075 -0.000036537 -0.000025100 0.000057268 0.000029528 -0.000009752 -0.000011711 -0.000000924 -0.000004021 0.000005965 0.000008139 -0.000015191 0.000000260 -0.000005025 -0.000009307 0.000015848 -0.000006418 -0.000002779 0.000001901 -0.000006384 0.000009359 0.000004028 -0.000008706 0.000003138 -0.000005228 -0.000000241 0.000006474 -0.000007150 0.000001070 0.000007944 0.000002406 0.000003013 -0.000004627 -0.000007206 0.000000278 0.000003879 -0.000007504 0.000004648 0.000001606 -0.000002236 -0.000004096 -0.000001323 -0.000005126 -0.000001627 0.000010119 0.000004802 0.000008822 0.000017286 0.000009254 0.000003341 0.000020875 0.000017585 -0.000005822 -0.000001575 -0.000009771 0.000003441 0.000005871 0.000000248 0.000014726 -0.000000271 0.000008698 0.000002284 0.000009692 0.000006925 0.000009211 0.000002537 0.000017977 -0.000000405 -0.000002192 0.000016315 0.000000782 0.000000049 -0.000007075 -0.000059631 0.000031061 -0.000011180 -0.000005852 0.000004496 -0.000001808 -0.000013644 0.000004726 0.000001077 -0.000010051 0.000003495 -0.000008142 -0.000002786 -0.000002224 0.000001958 -0.000005028 0.000000289 -0.000007854 -0.000002224 -0.000003235 -0.000003109 -0.000003512 0.000000528 0.000000168 372.2424999999997 AuxInfo=1/0/N:29,22,18,19,17,26,13,23,16,24,12,25,28,20,27,9,8,14,21,10,15,7,11,6,5,2,3,1,4/CRV:6.3,8.3,10.3,13.3,14.3,15.3,19.3,24.1,25.1,27.1/rA:59OOO1OO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s8;s2s10s12;s10;s11s13;s9;s7;s17;s15s19;s3s11;s15;s15;s20;s4s21;s23;s5s24s26;s4s6;s28;s8;s9;s10;s12;s12;s13;s13;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s1;s2;s24;s25;s25;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000192156 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C23H30O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 372.2424999999997 0 1 AuxInfo=1/0/N:29,22,18,19,17,26,13,23,16,24,12,25,28,20,27,9,8,14,21,10,15,7,11,6,5,2,3,1,4/CRV:6.3,8.3,10.3,13.3,14.3,15.3,19.3,24.1,25.1,27.1/rA:59OOO1OO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s8;s2s10s12;s10;s11s13;s9;s7;s17;s15s19;s3s11;s15;s15;s20;s4s21;s23;s5s24s26;s4s6;s28;s8;s9;s10;s12;s12;s13;s13;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s1;s2;s24;s25;s25;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13085.inp" -scrdir="/scratch/" chk=000192156-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000192156 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 16 16 12 12 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 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 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 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| 0.000655 0.000145 0.098801 0.019561 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.400130e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3000.1960496916 350 816 350 108 108 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 C23H30O6 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 0 372.2424999999997 AuxInfo=1/0/N:29,22,18,19,17,26,13,23,16,24,12,25,28,20,27,9,8,14,21,10,15,7,11,6,5,2,3,1,4/CRV:6.3,8.3,10.3,13.3,14.3,15.3,19.3,24.1,25.1,27.1/rA:59OOO1OO1O1CCCCCCCCCCCCCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s8;s2s10s12;s10;s11s13;s9;s7;s17;s15s19;s3s11;s15;s15;s20;s4s21;s23;s5s24s26;s4s6;s28;s8;s9;s10;s12;s12;s13;s13;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s1;s2;s24;s25;s25;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3449394 0.0885178 0.0796882 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= 27495 NPrTT= 139300 LenC2= 23113 LenP2D= 70933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 5.42D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 321 322 322 323 325 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1343.43273867787 -1342.83608549018 0.596653187686 -1341.12512637707 1.710959113115 -1343.82910222684 -2.703975849774 -1343.99097800998 -0.161875783131 -1344.02597920534 -0.035001195369 -1344.04726409526 -0.021284889916 -1344.04926289819 -0.001998802933 -1344.04940564624 -0.000142748049 -1344.04946202001 -0.000056373762 -1344.04948091502 -0.000018895019 -1344.04949537894 -0.000014463913 -1344.04973936762 -0.000243988678 -1344.04975091162 -0.000011544006 -1344.04974203953 0.000008872088 -1344.04975320675 -0.000011167216 -1344.04975368738 -0.000000480629 -1344.04975370965 -0.000000022273 -1344.04975371166 -0.000000002013 -1344.04975371186 -0.000000000196 -1344.04975371206 -0.000000000198 -1344.04975371 21 1.337496725891e+03 -9.136944110916e+03 3.455201581622e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390952 IEndB= 390952 NGot= 402653184 MDV= 402401723 LenX= 402401723 LenY= 402278782 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= 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= 402652240 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= 720000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 5.14D+02 1.31D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 3.14D+02 3.22D+00. 177 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 9.20D-01 5.19D-02. 177 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 7.25D-04 2.00D-03. 109 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 7.21D-08 1.23D-05. 9 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 7.72D-12 2.42D-07. 2 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 5.51D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 828 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.736 3.621 239.239 -29.594 -6.129 210.348 554.510 27.217 397.166 -105.233 -19.283 444.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT19718.300S 2017-10-19T13:51:35.000+02:00 -18.81903 -18.78437 -18.77737 -18.77496 -18.76648 -18.73101 -10.04435 -10.00679 -9.98109 -9.97072 -9.96984 -9.96385 -9.93717 -9.93164 -9.92931 -9.92561 -9.91988 -9.91845 -9.91708 -9.91589 -9.91057 -9.91055 -9.91015 -9.90929 -9.90626 -9.90607 -9.90209 -9.88715 -9.88105 -1.02410 -0.97651 -0.95295 -0.94277 -0.93456 -0.92069 -0.80497 -0.78708 -0.74026 -0.72736 -0.72092 -0.70629 -0.69232 -0.67940 -0.66801 -0.65826 -0.64137 -0.61934 -0.60198 -0.57736 -0.57346 -0.55982 -0.54780 -0.52373 -0.51837 -0.50196 -0.49802 -0.48392 -0.47250 -0.46125 -0.46020 -0.45212 -0.44050 -0.43764 -0.42903 -0.42499 -0.42044 -0.41744 -0.41577 -0.40643 -0.40242 -0.39379 -0.38969 -0.38037 -0.37787 -0.37328 -0.37046 -0.36651 -0.36400 -0.35684 -0.35466 -0.35213 -0.34282 -0.34260 -0.33852 -0.33758 -0.33375 -0.33079 -0.32543 -0.32086 -0.31700 -0.31447 -0.31365 -0.31013 -0.30188 -0.29682 -0.29239 -0.29040 -0.28098 -0.27515 -0.27278 -0.26043 -0.24326 -0.24164 -0.23813 -0.22606 -0.22458 -0.21719 -0.18278 -0.08964 -0.08679 -0.05862 -0.03720 0.00965 0.03315 0.04997 0.05613 0.06058 0.06907 0.07231 0.07671 0.08112 0.08735 0.09294 0.09399 0.10125 0.10468 0.11109 0.11446 0.11869 0.11905 0.12233 0.12520 0.12835 0.13172 0.13653 0.13744 0.14207 0.14401 0.14986 0.15137 0.15369 0.15662 0.15892 0.16132 0.16710 0.16844 0.17008 0.17951 0.18183 0.18428 0.18917 0.18952 0.19240 0.19891 0.19941 0.20508 0.20942 0.21562 0.22054 0.22269 0.22450 0.22952 0.23293 0.23469 0.24072 0.24594 0.25248 0.25339 0.25536 0.25902 0.26964 0.27686 0.28267 0.28588 0.28780 0.29333 0.29925 0.30512 0.30982 0.31343 0.32417 0.32514 0.33063 0.33819 0.34285 0.34429 0.34950 0.35856 0.36117 0.36713 0.36845 0.37203 0.37658 0.38408 0.38682 0.38940 0.39487 0.39667 0.40422 0.40565 0.41700 0.42051 0.42955 0.43384 0.43910 0.44643 0.45091 0.46084 0.46561 0.47272 0.47528 0.47943 0.48240 0.48508 0.49505 0.50068 0.50633 0.50872 0.51317 0.52506 0.52912 0.54080 0.54930 0.55425 0.55795 0.56595 0.57403 0.58493 0.58776 0.60189 0.61270 0.61465 0.62007 0.62679 0.64855 0.65391 0.66741 0.67025 0.68194 0.69431 0.70103 0.72006 0.73287 0.74861 0.76263 0.76704 0.78136 0.78301 0.80067 0.80880 0.82133 0.82563 0.83285 0.83907 0.84339 0.86747 0.87301 0.88949 0.89226 0.89979 0.90755 0.91250 0.92123 0.93204 0.94442 0.95013 0.95499 0.96959 0.97535 0.98375 0.99600 1.00179 1.00568 1.01334 1.02577 1.02900 1.04056 1.05646 1.06426 1.07018 1.07574 1.08688 1.09605 1.10945 1.11485 1.12496 1.13820 1.14192 1.14614 1.15022 1.15715 1.17005 1.18430 1.18971 1.21848 1.22319 1.23644 1.25128 1.25699 1.26466 1.27061 1.28849 1.30195 1.32487 1.34348 1.34474 1.36337 1.37676 1.41668 1.45112 1.46669 1.50087 1.54102 1.58476 1.63011 1.65801 1.69991 1.72190 1.74728 1.82869 1.83246 22.35263 22.36186 22.43582 22.51202 22.54459 22.55182 22.57694 22.58672 22.60008 22.60101 22.62068 22.62714 22.63634 22.65954 22.67295 22.68783 22.70012 22.70551 22.71467 22.73315 22.75962 22.76837 22.77824 41.49204 41.51845 41.53662 41.55733 41.56642 41.57918 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 O O C C 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 -0.470579 -0.469436 -0.185240 -0.227694 -0.255813 -0.273220 0.364222 -0.091419 -0.167773 -0.158232 0.137234 -0.655168 -0.552310 -0.146415 0.135691 -0.550825 -0.471064 -0.861038 -0.646568 0.572226 0.127186 -0.773651 -0.189786 -0.656060 -0.412291 -0.414435 0.182292 0.323795 -0.755528 0.169269 0.255028 0.235962 0.230110 0.268915 0.223905 0.243393 0.220464 0.274193 0.236349 0.228935 0.210550 0.259740 0.264738 0.237464 0.227891 0.234719 0.282304 0.228540 0.215818 0.264527 0.345807 0.358322 0.261814 0.277734 0.276241 0.252743 0.251409 0.262061 0.242953 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 28 29 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 C C -0.124772 -0.111114 -0.185240 -0.227694 -0.255813 -0.273220 0.364222 0.077849 0.087255 0.077730 0.137234 -0.156143 -0.085011 0.074049 0.135691 -0.040283 -0.031579 -0.099097 -0.183959 0.572226 0.127186 -0.046989 0.074741 -0.394245 0.141684 -0.161692 0.182292 0.323795 0.000895 0.00000 1.98289284e+00 8.16360551e-01 -3.58222224e-01 3.35736314e+02 3.62055672e+00 2.39239185e+02 -2.95943411e+01 -6.12873694e+00 2.10348375e+02 -7.7386 -0.0005 -0.0005 0.0005 8.8829 10.7216 25.8443 31.5381 41.2233 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 25.3798 31.5024 41.1892 57.0042 61.1146 68.3993 80.2409 85.5720 97.5302 126.2803 136.2646 159.0067 167.6936 184.7116 202.3546 213.4202 214.7837 219.5844 226.1606 244.7548 254.2567 265.1868 271.7417 287.2464 289.2044 304.0226 309.8151 320.8652 329.4935 346.7999 351.0873 367.5791 375.4729 401.2964 413.0040 419.6925 432.6926 449.4613 455.2793 477.4940 495.0680 517.5466 524.7381 538.2637 561.6214 567.1414 575.0059 619.5092 629.2568 640.1318 667.8526 689.2646 696.6661 733.5365 754.8464 760.6351 787.0811 795.4003 797.7544 822.2314 831.1018 851.2918 862.5386 877.9344 890.3443 902.7865 912.3862 922.0072 932.7933 940.2420 951.5410 960.4495 973.1115 979.3871 1002.6905 1004.8330 1010.2804 1015.8439 1029.4894 1032.4453 1034.8904 1043.5304 1053.6795 1067.6904 1079.7360 1095.3833 1102.4876 1105.3806 1112.2495 1116.6262 1132.7351 1143.5016 1152.4877 1159.7080 1175.0076 1182.7602 1204.2551 1209.4548 1217.6613 1226.2736 1226.6353 1244.7325 1250.4271 1268.3578 1271.3550 1280.1926 1288.3084 1292.6447 1297.7471 1310.0992 1313.9602 1319.5311 1322.1679 1337.2115 1346.8750 1348.4953 1348.9324 1358.2352 1364.9151 1377.1277 1383.4624 1385.0989 1394.2590 1409.4573 1411.2992 1452.6092 1453.0389 1461.1390 1462.1977 1467.2601 1468.6662 1471.4449 1475.8056 1488.7423 1496.8650 1507.7792 1555.0438 1610.6148 1632.1318 1643.3422 1660.2387 2864.1652 2927.7141 2944.6542 2960.2303 2971.9648 2976.6849 2996.6006 3002.2245 3003.9555 3005.4043 3008.2002 3019.3165 3029.6403 3036.3072 3044.1525 3047.0466 3060.0684 3083.4814 3086.9774 3092.1649 3101.4585 3108.4045 3110.5017 3113.5968 3125.5283 3126.2213 3142.9251 3148.2157 3553.6897 3573.0423 6.1343 5.7181 5.1939 1.5513 4.6029 2.3544 4.0796 4.5059 4.2250 4.5114 3.5269 5.1926 3.0004 4.5232 1.9032 2.8971 1.7854 3.1739 2.3057 3.2493 1.7415 2.0753 2.6933 2.3307 1.9116 3.7517 2.7589 4.3865 3.1367 1.4908 2.1261 2.9071 3.4811 3.3475 3.6833 3.2811 3.6576 2.9096 3.0387 3.5206 3.5826 3.6562 3.2751 4.1059 3.1747 3.3397 3.1520 4.6976 3.9978 4.4500 4.0619 3.2081 3.2053 3.9103 4.6745 4.0046 2.8709 2.7412 2.4514 1.9350 1.7709 2.3928 3.0342 2.6949 2.9749 1.8838 1.8209 2.2918 2.2554 2.1895 1.9309 2.1155 2.4632 2.6923 1.9472 1.4237 2.9191 2.6583 2.3262 2.3557 2.0870 1.6581 3.1187 2.3449 3.0223 1.8843 2.0044 2.6362 1.7945 2.1221 1.8073 1.6172 1.5720 2.3265 1.8434 1.4114 1.7129 1.7003 1.5194 1.3509 1.4174 1.5442 1.4466 1.3420 1.4332 1.3682 1.7881 1.7140 1.4340 1.4612 1.3410 1.3876 1.4186 1.4269 1.6624 1.5509 1.6544 1.4408 1.4635 2.3126 1.4225 1.2398 1.3041 1.1358 1.1383 1.0583 1.0570 1.0769 1.0755 1.0875 1.0771 1.0761 1.0752 1.0814 1.0553 1.0536 8.5753 8.5143 9.2700 9.8195 7.3791 1.0796 1.0807 1.0816 1.0641 1.0636 1.0622 1.0388 1.0573 1.0636 1.0558 1.0381 1.0633 1.0999 1.0961 1.0586 1.1000 1.1020 1.1030 1.0988 1.0986 1.0944 1.0867 1.0991 1.1036 1.0924 1.0981 1.1024 1.0978 1.0660 1.0660 0.0023 0.0033 0.0052 0.0030 0.0101 0.0065 0.0155 0.0194 0.0237 0.0424 0.0386 0.0774 0.0497 0.0909 0.0459 0.0777 0.0485 0.0902 0.0695 0.1147 0.0663 0.0860 0.1172 0.1133 0.0942 0.2043 0.1560 0.2661 0.2006 0.1056 0.1544 0.2314 0.2892 0.3176 0.3702 0.3405 0.4035 0.3463 0.3711 0.4729 0.5173 0.5770 0.5313 0.7009 0.5900 0.6329 0.6140 1.0622 0.9327 1.0744 1.0674 0.8980 0.9166 1.2397 1.5693 1.3651 1.0479 1.0218 0.9192 0.7708 0.7207 1.0217 1.3300 1.2238 1.3894 0.9046 0.8931 1.1479 1.1563 1.1405 1.0301 1.1498 1.3743 1.5216 1.1534 0.8470 1.7554 1.6163 1.4526 1.4794 1.3169 1.0639 2.0401 1.5749 2.0760 1.3321 1.4355 1.8978 1.3080 1.5589 1.3663 1.2459 1.2302 1.8435 1.4995 1.1633 1.4636 1.4654 1.3273 1.1969 1.2565 1.4097 1.3326 1.2720 1.3649 1.3212 1.7485 1.6874 1.4230 1.4777 1.3641 1.4235 1.4611 1.5033 1.7768 1.6617 1.7736 1.5661 1.6063 2.5840 1.6041 1.4014 1.4937 1.3294 1.3358 1.3157 1.3148 1.3546 1.3548 1.3795 1.3688 1.3727 1.3797 1.4121 1.3932 1.4113 12.2175 13.0131 14.5492 15.6242 11.9838 5.2178 5.4577 5.5257 5.4940 5.5349 5.5453 5.4960 5.6148 5.6549 5.6189 5.5349 5.7109 5.9482 5.9537 5.7796 6.0174 6.0800 6.1790 6.1693 6.1889 6.2022 6.1866 6.2656 6.3035 6.2874 6.3229 6.4160 6.4104 7.9316 8.0185 2.6643 0.5191 1.6797 1.1381 2.1826 0.6487 1.5742 4.4158 2.7098 3.7354 1.7427 1.2841 1.0413 1.8646 12.6718 38.6252 73.9299 27.6634 32.2209 5.0422 3.2705 2.4545 4.9494 12.1555 12.7368 3.7104 1.7697 9.5268 4.2042 91.2723 32.5686 2.1552 0.3717 6.5898 15.5767 2.8254 14.8574 2.1780 0.8253 7.0662 11.2599 2.7975 2.4953 8.4576 1.3868 4.4960 2.3126 2.1097 3.4163 1.8614 4.3921 8.9409 4.9950 11.5101 9.8896 5.0963 7.1357 11.9951 2.9736 13.1092 6.5792 17.4110 0.2675 2.0562 36.3686 26.4548 13.1139 19.6044 19.4708 18.6079 18.9342 6.3812 30.9568 4.3772 0.9733 0.3829 95.6846 5.1549 4.4654 1.9406 6.6105 10.0835 5.7136 45.6874 19.4947 88.2778 12.1495 39.7314 3.3501 0.8493 11.8234 2.4672 15.8401 5.2285 6.9522 12.9974 124.4046 20.7586 28.2132 4.6747 70.9030 18.8977 2.3252 1.7509 6.1177 5.3642 10.7229 26.2906 6.8381 13.6319 10.1853 9.7468 12.9043 7.6566 18.8029 6.7766 4.9274 7.5778 3.3769 15.7572 0.5537 59.5498 20.8912 63.2255 2.9232 26.4485 22.9165 7.8010 17.4500 3.4966 14.9035 1.9875 20.2574 2.9781 7.5301 6.8278 192.8111 12.3697 245.4555 55.3341 161.7101 33.7669 10.6557 36.5789 28.3373 32.0925 19.5157 21.6745 5.6288 15.8756 29.6200 0.9077 21.9285 9.2975 53.1959 5.7677 31.1970 15.7477 20.9124 34.6867 10.9508 7.9971 5.3306 11.6488 2.1928 7.7238 7.5441 6.8639 14.0361 5.3906 3.6624 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 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 -0.09 0.02 -0.03 0.04 -0.17 0.01 0.01 0.11 -0.01 0.00 0.10 0.13 0.12 0.24 0.12 0.02 -0.07 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