Gaussian 09 GINC-KIMIK2120 CBGUSER 000005832 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.2335999999998 0 1 AuxInfo=1/0/N:24,25,15,19,16,20,14,18,11,10,9,13,21,23,17,22,12,7,6,5,4,8,3,2,1/CRV:1.2,4.2,13.3,14.3,15.3,16.3,23.1,24.1/rA:53OO1O1CCCCCCCCCCCCCC3CC2CC3C3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s7;s8s10;s6;s4;s14;s12s16;s12;s8;s18;s17;s2s20s21;s1s3;s19;s23;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s20;s20;s21;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18784.inp" -scrdir="/scratch/" chk=000005832.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005832 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 20 20 20 21 21 23 24 25 25 25 8 23 22 23 5 8 9 15 6 10 26 7 14 27 11 12 28 13 19 11 29 30 13 31 32 33 34 17 18 35 36 37 16 38 39 40 41 42 17 43 44 21 20 45 46 24 22 47 48 22 49 25 50 51 52 53 1.4215 1.3677 1.2292 1.2235 1.5456 1.5589 1.54 1.5576 1.5309 1.5263 1.1017 1.5673 1.542 1.0972 1.546 1.5526 1.1008 1.5517 1.4762 1.5404 1.0962 1.0967 1.5427 1.095 1.0959 1.0957 1.0961 1.5186 1.5362 1.0997 1.097 1.0969 1.5316 1.0962 1.0979 1.0946 1.0964 1.0928 1.505 1.0966 1.0962 1.3415 1.5186 1.0937 1.0997 1.2005 1.5108 1.0948 1.0954 1.4835 1.0842 1.4988 1.0648 1.0928 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 14 6 6 6 11 11 12 1 1 1 4 4 13 4 4 4 11 11 29 5 5 5 13 13 31 7 7 7 9 9 33 7 7 7 17 17 18 8 8 8 10 10 36 6 6 6 16 16 38 4 4 4 40 40 41 14 14 14 17 17 43 12 12 16 12 12 12 20 20 45 18 18 18 22 22 47 17 17 22 2 2 20 1 1 3 23 23 23 51 51 52 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 25 25 25 23 8 9 15 9 15 15 6 10 26 10 26 26 7 14 27 14 27 27 11 12 28 12 28 28 4 13 19 13 19 19 11 29 30 29 30 30 13 31 32 31 32 32 9 33 34 33 34 34 17 18 35 18 35 35 10 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 17 43 44 43 44 44 16 21 21 20 45 46 45 46 46 22 47 48 47 48 48 22 49 49 20 21 21 3 25 25 51 52 53 52 53 53 115.8134 100.4215 108.2017 113.6089 117.1071 109.3206 108.2043 112.8192 103.5626 108.8649 118.6839 106.219 106.2755 108.7993 112.0434 109.4647 111.2199 108.6734 106.5624 111.8439 109.0019 107.5735 113.4622 106.4466 108.2631 111.5346 110.426 108.27 102.9552 113.4911 110.098 112.0813 110.8736 110.5461 107.1476 109.6329 106.3445 104.7126 111.7207 111.4876 111.2258 110.2346 107.502 113.3549 109.8854 109.7181 110.1214 107.2195 106.2668 107.3577 116.2731 107.7264 111.2497 108.0869 105.8396 106.8108 112.0323 112.6898 109.108 109.3758 106.7832 111.9423 110.0955 109.6642 108.7633 109.417 106.8194 112.5426 110.5191 113.0431 107.074 106.6697 106.6179 109.3431 110.1854 109.2874 109.4417 111.7101 106.8454 114.0081 124.2479 121.5919 112.6078 111.9063 108.0032 110.3586 108.1283 105.4838 110.1011 111.6538 109.2985 108.8014 108.4986 108.4178 120.2849 122.2068 117.3296 121.8683 119.8912 118.1091 126.0463 109.8956 124.0581 109.7796 109.7882 109.3794 110.6599 108.5924 108.6097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A110 A111 A112 A113 8 19 8 19 19 24 19 24 24 50 24 50 2 2 2 2 -1 -1 -2 -2 180.0229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9853 179.9975 179.9978 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 23 23 23 8 8 8 8 8 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 14 14 14 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 12 12 12 28 28 28 6 6 6 11 11 11 28 28 28 1 1 1 4 4 4 19 19 19 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 18 18 35 35 7 7 7 17 17 17 35 35 35 6 6 6 38 38 38 39 39 39 14 14 43 43 44 44 12 12 16 16 12 12 12 45 45 45 46 46 46 18 18 47 47 48 48 17 17 49 49 1 1 1 3 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 8 8 8 23 23 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 4 13 19 3 25 6 10 26 6 10 26 6 10 26 1 13 19 1 13 19 1 13 19 11 29 30 11 29 30 11 29 30 40 41 42 40 41 42 40 41 42 7 14 27 7 14 27 7 14 27 13 31 32 13 31 32 13 31 32 11 12 28 11 12 28 11 12 28 16 38 39 16 38 39 16 38 39 9 33 34 9 33 34 9 33 34 17 18 35 17 18 35 17 18 35 10 36 37 10 36 37 10 36 37 7 33 34 7 33 34 7 33 34 8 36 37 8 36 37 8 36 37 16 21 16 21 16 21 20 45 46 20 45 46 20 45 46 17 43 44 17 43 44 17 43 44 12 21 12 21 12 21 22 49 22 49 22 47 48 22 47 48 22 47 48 2 21 2 21 2 21 2 20 2 20 51 52 53 51 52 53 174.4403 60.603 -60.0007 0.0006 179.9737 175.6475 46.0663 -66.7072 -61.1105 169.3083 56.5348 59.0628 -70.5184 176.7081 -159.3657 -40.9566 78.0199 83.8303 -157.7606 -38.7841 -39.6304 78.7787 -162.2449 55.5616 -64.1226 178.1954 168.0333 48.3491 -69.3329 -67.9382 172.3775 54.6956 61.5551 -178.7895 -59.3807 -49.6944 69.9611 -170.6301 -178.273 -58.6176 60.7912 59.6624 -176.9476 -58.9595 -178.991 -55.601 62.3871 -59.5287 63.8613 -178.1506 -32.9475 -153.4469 86.24 -158.8735 80.6271 -39.6861 81.6934 -38.806 -159.1192 -52.7981 -179.0762 63.7475 -176.6789 57.043 -60.1334 66.32 -59.9581 -177.1344 -176.1526 62.7397 -54.5141 -54.1357 -175.2433 67.5029 64.1455 -56.9621 -174.216 50.458 -73.2291 170.2795 174.2642 50.5771 -65.9143 -66.7676 169.5453 53.0539 -58.9631 175.7429 57.23 175.6949 50.4009 -68.1119 57.7748 -67.5192 173.9679 140.7273 21.3099 -99.1428 21.5448 -97.8725 141.6748 -99.7683 140.8144 20.3617 -52.3504 71.2075 -173.5871 69.4911 -166.9511 -51.7457 -175.5006 -51.9427 63.2626 6.7828 128.0743 -115.4531 127.6105 -111.098 5.3746 -113.2449 8.0466 124.5192 62.1432 -113.424 -169.6025 14.8302 -53.8119 130.6209 78.1214 -46.8827 -162.5561 -45.1732 -170.1773 74.1494 -162.3402 72.6557 -43.0176 53.0405 -67.2842 175.6015 174.9153 54.5906 -62.5237 -68.74 170.9353 53.821 -58.7023 116.9963 62.0763 -122.2251 -179.8041 -4.1055 4.4498 179.4591 -170.7957 4.2136 55.9466 -65.0205 175.0329 -178.2082 60.8246 -59.122 -63.3032 175.7297 55.7831 147.3435 -36.8295 -89.9949 85.8321 27.7698 -156.4032 -176.9565 7.131 7.7962 -168.1162 60.7005 -61.1604 179.7569 -119.3258 118.8133 -0.2693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 318 318 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 18433 LenP2D= 57826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.85D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00200 0.00290 0.00466 0.00494 0.00544 0.00625 0.00648 0.00906 0.01150 0.01396 0.01514 0.01669 0.01739 0.01975 0.02203 0.02359 0.02682 0.02768 0.02779 0.03188 0.03279 0.03366 0.03530 0.03581 0.03638 0.03833 0.04006 0.04157 0.04223 0.04308 0.04382 0.04543 0.04574 0.04691 0.04778 0.04863 0.05047 0.05109 0.05195 0.05283 0.05294 0.05404 0.05486 0.05522 0.05653 0.05718 0.05994 0.06099 0.06165 0.06437 0.06661 0.06974 0.07067 0.07197 0.07328 0.07477 0.07752 0.07803 0.07989 0.08077 0.08155 0.08337 0.08343 0.08401 0.08663 0.08744 0.09116 0.09298 0.09985 0.10334 0.10538 0.11156 0.11563 0.11804 0.12348 0.13917 0.14196 0.15546 0.15784 0.15892 0.16011 0.16030 0.16059 0.16090 0.16423 0.16567 0.17299 0.18188 0.19119 0.19792 0.20305 0.21082 0.21491 0.22847 0.23515 0.24392 0.24907 0.25200 0.25676 0.26194 0.26619 0.26855 0.27194 0.27415 0.27875 0.28179 0.28602 0.28724 0.29060 0.29113 0.29328 0.29507 0.29846 0.30728 0.30837 0.32188 0.32472 0.33532 0.33572 0.33639 0.33732 0.33847 0.33899 0.33989 0.34024 0.34040 0.34061 0.34088 0.34110 0.34123 0.34125 0.34155 0.34170 0.34216 0.34239 0.34258 0.34306 0.34357 0.34394 0.34456 0.34479 0.34609 0.34673 0.35316 0.35789 0.36487 0.37906 0.45454 0.55158 0.85431 0.91762 1.03356 RFO step: Lambda=-2.78556565D-09. 1 2 3 0.00165471 0.00000715 0.00000000 0.00000693 0.00000005 0.00000005 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 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 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 2.85322 2.65457 2.39953 2.35946 2.95230 2.98596 2.91968 2.93439 2.91136 2.93239 2.10321 2.96302 2.92601 2.10312 2.93403 2.97383 2.10383 2.97684 2.78718 2.93527 2.09257 2.09229 2.95960 2.08541 2.09140 2.09601 2.09024 2.88064 2.92700 2.10346 2.08680 2.07780 2.94603 2.09121 2.09591 2.08504 2.08347 2.08394 2.85698 2.09720 2.08796 2.59270 2.91827 2.08716 2.09392 2.32761 2.89441 2.09764 2.08628 2.79358 2.07437 2.86271 2.03042 2.08343 2.08801 2.07811 2.07227 1.72951 1.90275 1.97321 2.03388 1.89757 1.92181 1.96678 1.81749 1.85493 2.08387 1.85763 1.86989 1.89860 1.95558 1.90463 1.94459 1.88385 1.87485 1.95138 1.90400 1.86652 1.96810 1.88110 1.88882 1.87353 1.97327 1.89027 1.80405 1.97150 1.95037 1.94011 1.90588 1.93054 1.90273 1.91521 1.86772 1.82641 1.95229 1.93220 1.94658 1.93648 1.87119 1.97447 1.90655 1.91238 1.92586 1.88654 1.85408 1.87697 2.03599 1.84078 1.94338 1.87894 1.87966 1.84732 1.89811 1.93229 1.94584 1.97110 1.86896 1.95497 1.91985 1.90887 1.90731 1.90129 1.86948 1.96610 1.91585 1.93883 1.87691 1.87791 1.88536 1.89648 1.89411 1.92523 1.92312 1.94309 1.88132 1.99858 2.13927 2.13986 1.96705 1.93531 1.88461 1.92606 1.88970 1.85667 1.94522 1.92808 1.95152 1.87785 1.89394 1.86384 2.15069 2.10825 2.02292 2.12692 2.12540 2.02956 2.16489 1.91306 2.20520 1.93322 1.91075 1.91399 1.87546 1.92619 1.90362 3.13601 3.16300 3.14870 3.15363 3.01277 1.03464 -1.13658 -0.07544 3.05701 3.09943 0.81588 -1.15564 -1.05000 2.94964 0.97812 1.09362 -1.18993 3.12174 -2.84589 -0.75612 1.35481 1.40107 -2.79235 -0.68142 -0.78236 1.30740 -2.86485 0.96810 -1.13185 3.10033 2.90606 0.80611 -1.24490 -1.20602 2.97722 0.92622 0.99985 3.09074 -1.10844 -0.90262 1.18828 -3.01091 3.13284 -1.05945 1.02455 1.02428 -3.10115 -1.02704 -3.11846 -0.96071 1.11341 -1.00222 1.15553 -3.05354 -0.56091 -2.67101 1.52646 -2.77323 1.39986 -0.68586 1.39986 -0.71025 -2.79596 -0.93791 -3.12680 1.11731 -3.10220 0.99209 -1.04698 1.12656 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0.00030 -0.00051 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00003 -0.00053 -0.00094 0.00003 0.00006 0.00005 0.00004 0.00006 0.00006 0.00003 0.00006 0.00005 -0.00008 -0.00002 0.00000 -0.00007 -0.00002 0.00000 -0.00008 -0.00003 -0.00001 0.00005 0.00004 0.00003 0.00004 0.00003 0.00003 0.00005 0.00005 0.00004 0.00005 0.00003 0.00004 0.00006 0.00004 0.00005 0.00005 0.00002 0.00003 -0.00008 -0.00008 -0.00009 -0.00011 -0.00012 -0.00013 -0.00009 -0.00010 -0.00010 -0.00008 -0.00007 -0.00010 -0.00008 -0.00006 -0.00009 -0.00009 -0.00008 -0.00011 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00006 0.00007 0.00005 0.00006 0.00008 0.00006 0.00006 0.00008 0.00006 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00005 -0.00006 -0.00004 -0.00006 -0.00007 -0.00006 -0.00008 -0.00009 -0.00009 -0.00010 -0.00008 -0.00009 -0.00010 -0.00008 -0.00008 -0.00008 -0.00007 0.00008 0.00011 0.00010 0.00008 0.00012 0.00011 0.00010 0.00014 0.00013 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 0.00001 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00006 0.00005 0.00006 0.00003 0.00005 -0.00003 0.00002 -0.00005 0.00000 0.00006 0.00008 0.00006 0.00004 0.00007 0.00005 0.00005 0.00008 0.00006 -0.00013 -0.00011 -0.00016 -0.00014 -0.00013 -0.00011 0.00013 0.00011 0.00009 0.00007 -0.00862 -0.00884 -0.00805 -0.00903 -0.00926 -0.00846 2.85328 2.65464 2.39952 2.35945 2.95230 2.98595 2.91967 2.93440 2.91136 2.93239 2.10321 2.96301 2.92601 2.10312 2.93403 2.97382 2.10384 2.97683 2.78720 2.93527 2.09257 2.09228 2.95962 2.08540 2.09140 2.09601 2.09024 2.88065 2.92700 2.10346 2.08679 2.07780 2.94603 2.09121 2.09591 2.08504 2.08347 2.08394 2.85698 2.09720 2.08796 2.59269 2.91828 2.08716 2.09392 2.32760 2.89442 2.09764 2.08628 2.79359 2.07437 2.86270 2.03042 2.08333 2.08807 2.07815 2.07221 1.72950 1.90275 1.97320 2.03389 1.89757 1.92181 1.96680 1.81746 1.85493 2.08386 1.85764 1.86991 1.89861 1.95557 1.90463 1.94458 1.88386 1.87485 1.95139 1.90400 1.86652 1.96811 1.88110 1.88882 1.87352 1.97332 1.89022 1.80406 1.97152 1.95038 1.94009 1.90589 1.93054 1.90274 1.91521 1.86772 1.82641 1.95231 1.93218 1.94656 1.93648 1.87121 1.97444 1.90656 1.91238 1.92586 1.88655 1.85409 1.87696 2.03599 1.84078 1.94339 1.87894 1.87966 1.84731 1.89814 1.93228 1.94586 1.97108 1.86896 1.95497 1.91985 1.90886 1.90731 1.90129 1.86949 1.96610 1.91584 1.93884 1.87689 1.87791 1.88536 1.89650 1.89411 1.92523 1.92311 1.94309 1.88132 1.99858 2.13927 2.13986 1.96705 1.93531 1.88462 1.92606 1.88970 1.85668 1.94520 1.92807 1.95152 1.87785 1.89396 1.86386 2.15070 2.10826 2.02291 2.12693 2.12541 2.02954 2.16488 1.91311 2.20515 1.93349 1.91045 1.91402 1.87566 1.92648 1.90310 3.13601 3.16299 3.14870 3.15361 3.01276 1.03461 -1.13661 -0.07598 3.05607 3.09946 0.81594 -1.15558 -1.04996 2.94971 0.97818 1.09365 -1.18987 3.12179 -2.84596 -0.75614 1.35481 1.40100 -2.79237 -0.68142 -0.78245 1.30738 -2.86486 0.96814 -1.13181 3.10036 2.90610 0.80614 -1.24487 -1.20596 2.97727 0.92625 0.99990 3.09077 -1.10840 -0.90256 1.18831 -3.01086 3.13288 -1.05943 1.02458 1.02420 -3.10124 -1.02713 -3.11857 -0.96083 1.11329 -1.00231 1.15543 -3.05364 -0.56099 -2.67108 1.52636 -2.77330 1.39980 -0.68595 1.39976 -0.71033 -2.79607 -0.93788 -3.12679 1.11733 -3.10217 0.99211 -1.04696 1.12659 -1.06231 -3.10138 -3.08428 1.07404 -0.97463 -0.95255 -3.07742 1.15709 1.10730 -1.01757 -3.06624 0.91626 -1.23622 3.02250 3.06934 0.91686 -1.10761 -1.13020 3.00051 0.97604 -1.01738 3.06910 0.98414 3.08664 0.88993 -1.19503 1.00747 -1.18924 3.00899 2.45104 0.35837 -1.69049 0.43109 -1.66158 2.57275 -1.69412 2.49640 0.44754 -0.93353 1.20827 -3.05437 1.16829 -2.97310 -0.95255 -3.07461 -0.93281 1.08774 0.07363 2.13475 -2.04316 2.18752 -2.03454 0.07074 -2.01084 0.05029 2.15556 1.07967 -1.95231 -2.95287 0.29833 -0.89628 2.35492 1.36144 -0.80761 -2.83530 -0.80164 -2.97070 1.28479 -2.85779 1.25634 -0.77135 0.92753 -1.16373 3.06208 3.05957 0.96831 -1.08906 -1.18649 3.00543 0.94806 -1.02281 2.00913 1.05030 -2.20094 3.13670 -0.11454 0.06562 -3.13327 -2.95754 0.12675 0.95565 -1.13104 3.07892 3.12978 1.04309 -1.03013 -1.12784 3.06865 0.99543 2.60782 -0.58783 -1.55914 1.52839 0.45150 -2.74416 -3.10961 0.08599 0.08670 -3.00089 0.78061 -1.28468 2.91137 -2.37080 1.84709 -0.24004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.016603 0.001655 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.292571e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 20 20 20 21 21 23 24 25 25 25 8 23 22 23 5 8 9 15 6 10 26 7 14 27 11 12 28 13 19 11 29 30 13 31 32 33 34 17 18 35 36 37 16 38 39 40 41 42 17 43 44 21 20 45 46 24 22 47 48 22 49 25 50 51 52 53 1.5099 1.4047 1.2698 1.2486 1.5623 1.5801 1.545 1.5528 1.5406 1.5518 1.113 1.568 1.5484 1.1129 1.5526 1.5737 1.1133 1.5753 1.4749 1.5533 1.1073 1.1072 1.5662 1.1035 1.1067 1.1092 1.1061 1.5244 1.5489 1.1131 1.1043 1.0995 1.559 1.1066 1.1091 1.1034 1.1025 1.1028 1.5118 1.1098 1.1049 1.372 1.5443 1.1045 1.1081 1.2317 1.5317 1.11 1.104 1.4783 1.0977 1.5149 1.0745 1.1025 1.1049 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 14 6 6 6 11 11 12 1 1 1 4 4 13 4 4 4 11 11 29 5 5 5 13 13 31 7 7 7 9 9 33 7 7 7 17 17 18 8 8 8 10 10 36 6 6 6 16 16 38 4 4 4 40 40 41 14 14 14 17 17 43 12 12 16 12 12 12 20 20 45 18 18 18 22 22 47 17 17 22 2 2 20 1 1 3 23 23 23 51 51 52 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 25 25 25 23 8 9 15 9 15 15 6 10 26 10 26 26 7 14 27 14 27 27 11 12 28 12 28 28 4 13 19 13 19 19 11 29 30 29 30 30 13 31 32 31 32 32 9 33 34 33 34 34 17 18 35 18 35 35 10 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 17 43 44 43 44 44 16 21 21 20 45 46 45 46 46 22 47 48 47 48 48 22 49 49 20 21 21 3 25 25 51 52 53 52 53 53 118.7321 99.0937 109.0195 113.0564 116.5328 108.7226 110.1118 112.688 104.1346 106.2797 119.397 106.4346 107.1367 108.7817 112.0463 109.1275 111.4167 107.9368 107.4212 111.8061 109.0911 106.9439 112.7639 107.7791 108.2213 107.3456 113.0602 108.3046 103.3646 112.9588 111.748 111.1603 109.1991 110.6119 109.0185 109.7334 107.0122 104.6458 111.858 110.7066 111.5307 110.952 107.2112 113.1285 109.2373 109.5714 110.3437 108.0909 106.2307 107.5423 116.6535 105.4687 111.3476 107.6555 107.6969 105.8436 108.7535 110.7118 111.4886 112.936 107.0838 112.0113 109.9992 109.3701 109.281 108.9361 107.1136 112.6494 109.7701 111.0867 107.5388 107.5962 108.0232 108.6606 108.5244 110.3074 110.1868 111.331 107.7914 114.5101 122.5714 122.6049 112.7038 110.8852 107.9803 110.3553 108.2716 106.3793 111.4529 110.471 111.8137 107.593 108.5149 106.7904 123.2257 120.794 115.9051 121.8633 121.7766 116.285 124.0391 109.61 126.3486 110.7654 109.478 109.6638 107.4558 110.3624 109.0691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A110 A111 A112 8 19 8 19 24 19 24 50 24 2 2 2 -1 -1 -2 179.6801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.2267 180.4075 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 23 23 23 8 8 8 8 8 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 14 14 14 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 12 12 12 28 28 28 6 6 6 11 11 11 28 28 28 1 1 1 4 4 4 19 19 19 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 18 18 35 35 7 7 7 17 17 17 35 35 35 6 6 6 38 38 38 39 39 39 14 14 43 43 44 44 12 12 16 16 12 12 12 45 45 45 46 46 46 18 18 47 47 48 48 17 17 49 49 1 1 1 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 8 8 8 23 23 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 4 13 19 3 25 6 10 26 6 10 26 6 10 26 1 13 19 1 13 19 1 13 19 11 29 30 11 29 30 11 29 30 40 41 42 40 41 42 40 41 42 7 14 27 7 14 27 7 14 27 13 31 32 13 31 32 13 31 32 11 12 28 11 12 28 11 12 28 16 38 39 16 38 39 16 38 39 9 33 34 9 33 34 9 33 34 17 18 35 17 18 35 17 18 35 10 36 37 10 36 37 10 36 37 7 33 34 7 33 34 7 33 34 8 36 37 8 36 37 8 36 37 16 21 16 21 16 21 20 45 46 20 45 46 20 45 46 17 43 44 17 43 44 17 43 44 12 21 12 21 12 21 22 49 22 49 22 47 48 22 47 48 22 47 48 2 21 2 21 2 21 2 20 2 20 51 52 53 51 52 172.6188 59.2806 -65.1215 -4.3225 175.1538 177.5841 46.7467 -66.2132 -60.1604 169.0021 56.0423 62.6598 -68.1777 178.8625 -163.0574 -43.3224 77.6248 80.2753 -159.9897 -39.0425 -44.8262 74.9087 -164.144 55.468 -64.8502 177.6358 166.5048 46.1866 -71.3273 -69.0996 170.5822 53.0683 57.2871 177.0866 -63.5087 -51.7164 68.0832 -172.5122 179.4983 -60.7022 58.7025 58.6869 -177.683 -58.8448 -178.6746 -55.0445 63.7937 -57.4231 66.207 -174.9549 -32.1376 -153.0375 87.4598 -158.8942 80.2059 -39.2968 80.2058 -40.6941 -160.1968 -53.7383 -179.1527 64.0171 -177.743 56.8426 -59.9876 64.5471 -60.8673 -177.6975 -176.7163 61.5381 -55.8422 -54.5778 -176.3233 66.2963 63.4429 -58.3026 -175.683 52.4947 -70.8342 173.1733 175.8564 52.5275 -63.465 -64.7592 171.9119 55.9194 -58.2899 175.8479 56.3882 176.8535 50.9912 -68.4684 57.7256 -68.1367 172.4037 140.4356 20.5358 -96.8545 24.702 -95.1978 147.4118 -97.0624 143.0379 25.6475 -53.4818 69.2346 -174.9975 66.9432 -170.3405 -54.5725 -176.1578 -53.4414 62.3265 4.2142 122.3057 -117.07 125.3308 -116.5777 4.0466 -115.2183 2.8732 123.4975 61.8615 -111.8575 -169.1858 17.0953 -51.3522 134.9288 78.0042 -46.2743 -162.452 -45.9318 -170.2102 73.6121 -163.7404 71.9812 -44.1965 53.1456 -66.6752 175.446 175.3022 55.4813 -62.3974 -67.9793 172.1998 54.3211 -58.605 115.1117 60.1752 -126.1081 179.7178 -6.5656 3.7617 -179.5239 -169.4519 7.2626 54.7515 -64.8087 176.4053 179.3209 59.7607 -59.0253 -64.6235 175.8163 57.0303 149.4248 -33.6737 -89.3231 87.5785 25.8765 -157.222 -178.1748 4.9207 4.9626 -171.9418 45.2196 -73.1002 167.2703 -135.3192 106.361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:24,25,15,19,16,20,14,18,11,10,9,13,21,23,17,22,12,7,6,5,4,8,3,2,1/CRV:1.2,4.2,13.3,14.3,15.3,16.3,23.1,24.1/rA:53OO1O1CCCCCCCCCCCCCC3CC2CC3C3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s7;s8s10;s6;s4;s14;s12s16;s12;s8;s18;s17;s2s20s21;s1s3;s19;s23;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s20;s20;s21;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5793926 0.1067778 0.1031915 -9.96986 -9.92296 -9.92170 -9.91271 -9.90876 -9.90803 -9.90446 -9.90265 -9.90185 -9.90087 -9.89940 -9.89887 -9.89713 -9.89614 -9.89495 -9.89468 -9.89354 -9.89090 -9.89047 -9.88669 -1.04050 -0.95708 -0.95192 -0.80899 -0.79022 -0.74396 -0.73087 -0.71152 -0.70107 -0.68860 -0.67747 -0.66191 -0.65143 -0.63276 -0.61838 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-0.21995 0.14039 -0.42887 -0.14092 -0.11018 -0.39629 -0.17115 -0.19015 0.39628 0.27212 0.01510 -0.05670 0.02773 -0.01389 -0.19756 -0.04098 -0.06212 0.04561 -0.02777 0.08460 -0.06898 0.11445 -0.12001 0.16773 -0.24383 -0.06956 -0.30717 -0.34102 -0.15554 0.12213 -0.29344 0.15409 -0.14005 0.04732 0.02259 0.08645 0.00170 0.19190 0.12332 -0.01839 0.02058 -0.04380 -0.12994 -0.08164 -0.10706 -0.01849 0.20336 -0.09347 -0.20158 0.03476 -0.03015 -0.18384 0.01097 -0.56868 -0.36751 0.17278 0.14418 0.10742 0.37882 0.11600 -0.29715 -0.01018 -0.13807 0.27655 -0.13200 -0.03296 -0.12093 -0.13698 -0.03841 0.06301 0.08815 -0.11856 -0.13982 -0.21884 0.13048 -0.17650 -0.04171 -0.10594 0.10644 -1.13700 -0.46089 -0.39765 0.62337 0.08161 -0.25327 0.32666 -0.48206 0.09835 0.53775 0.01901 -0.38223 0.09310 -0.22553 -0.07882 0.20621 0.44151 -0.36809 -0.14546 0.03360 -0.09870 0.35639 0.33364 -0.69335 1.82180 0.09119 -0.04544 0.46288 0.40892 -0.01460 -0.42258 -0.20678 -0.11345 0.16128 0.24132 -0.17078 0.30180 0.11355 0.19989 0.14090 0.18683 0.22780 -0.22491 -0.16541 0.12514 0.22853 -0.00823 -0.06632 0.04383 -0.04625 0.04474 -0.09703 0.03404 0.10104 -0.01023 -0.17716 -0.27307 0.01377 0.15738 -0.03855 -0.04791 0.00628 0.00434 -0.00782 0.01602 -0.01254 0.00219 -0.09206 -0.09287 -0.00631 -0.00365 0.00550 0.01655 -0.00375 -0.00030 0.00154 0.00277 0.00268 -0.01485 -0.00245 0.00133 -0.04334 -0.00011 0.00528 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 3.3973 0.7465 -3.7425 5.1093 -192.6253 -141.7767 -147.5699 -10.1849 3.1763 -0.1460 -31.9680 18.8806 13.0874 -10.1849 3.1763 -0.1460 299.4399 -1.5071 30.5843 -2.0483 13.8671 -152.4575 16.1234 -8.0102 9.7669 -27.5567 -13330.6790 -1598.3941 -1060.6782 -512.9953 195.7709 -15.2087 -14.0763 106.2290 -68.7007 -2071.2635 -2214.3590 -432.8937 83.3882 25.2808 -59.9247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:24,25,15,19,16,20,14,18,11,10,9,13,21,23,17,22,12,7,6,5,4,8,3,2,1/CRV:1.2,4.2,13.3,14.3,15.3,16.3,23.1,24.1/rA:53OO1O1CCCCCCCCCCCCCC3CC2CC3C3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s7;s8s10;s6;s4;s14;s12s16;s12;s8;s18;s17;s2s20s21;s1s3;s19;s23;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s20;s20;s21;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5523557 0.1050977 0.1013209 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= 287 287 287 288 288 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 18358 LenP2D= 57452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.47D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 286 287 287 287 288 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1078.72471280758 -1078.92014379276 -0.195430985183 -1079.07061220077 -0.150468408005 -1078.00707250381 1.063539696962 -1079.19598988012 -1.188917376315 -1079.28479467234 -0.088804792214 -1079.29526432079 -0.010469648452 -1079.29573324700 -0.000468926210 -1079.29579400320 -0.000060756200 -1079.29580832168 -0.000014318483 -1079.29621846457 -0.000410142885 -1079.29621801285 0.000000451712 -1079.29621926489 -0.000001252035 -1079.29621972889 -0.000000463999 -1079.29621980753 -0.000000078640 -1079.29621981027 -0.000000002737 -1079.29621981085 -0.000000000581 -1079.29621981103 -0.000000000182 -1079.29621981090 0.000000000131 -1079.29621981 19 1.075263911730e+03 -7.111439818103e+03 2.657805436854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931822. IVT= 303848 IEndB= 303848 NGot= 2818572288 MDV= 1715107535 LenX= 1715107535 LenY= 1715013458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33661889e+00 2.93702727e-01 -1.47239961e+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 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 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 0.005980957 -0.016167950 -0.027829955 -0.049716710 -0.013138230 0.030099426 0.003067308 0.019299242 0.034092165 -0.008088147 -0.011503738 -0.009706449 -0.004714495 0.004043615 -0.004416772 -0.002633811 -0.003871871 0.007673578 0.006456780 0.002705239 -0.004809381 -0.021079124 0.011974624 0.024285089 0.000896107 -0.001118219 0.001647697 -0.001650322 0.007666941 0.000634039 0.000172240 0.002577923 -0.000720497 -0.005282487 -0.003994788 0.001697850 -0.002009747 0.018796641 0.009656378 0.006567727 -0.001723017 -0.002435540 0.003641417 0.001839329 0.004106239 -0.005703836 0.000204125 0.001052861 0.018579564 0.014349572 -0.014650827 0.003277667 0.001243501 -0.004934543 -0.007853411 0.024847560 -0.049221370 -0.003424378 -0.002210484 -0.006307355 -0.009047725 -0.020856540 0.004740603 0.028619935 0.018575411 -0.011505781 0.025470823 -0.015936659 -0.024922956 -0.002018326 -0.026875890 0.048858683 0.007053838 -0.000152499 0.001241664 0.000535958 -0.006731456 0.004941613 0.001038097 0.000815974 -0.009310141 -0.001052000 0.000531026 0.008098456 0.003030340 0.000181654 0.008207758 0.003279795 -0.004957039 -0.003961758 -0.001949994 0.004357069 0.003374685 -0.002927176 0.004126791 -0.005558932 -0.000993901 0.001581460 -0.008402682 -0.004071589 -0.005432775 0.000630806 0.004444687 0.005556179 -0.005952331 0.005780454 -0.003084899 -0.004252531 0.004533991 -0.003821069 0.000781320 0.004598680 0.005524844 -0.000380345 -0.000606763 -0.001957840 0.006855559 0.003763482 0.005557793 -0.000090574 0.003759038 -0.003810854 0.000228369 -0.007131608 -0.000124392 0.000010884 0.002645322 0.002944222 -0.008055582 -0.004991343 0.002955714 0.003102729 0.005766373 -0.004162308 -0.002769591 -0.004348372 0.001507684 -0.003552209 0.005384290 -0.002606173 0.005680708 -0.003403605 -0.005397735 0.004082819 -0.005258419 0.004813677 0.003590551 0.000790279 -0.002679637 0.006021642 -0.001198646 -0.001152869 -0.008349239 -0.001533843 -0.005940859 -0.005521598 0.003554627 0.000831979 0.002224768 0.049716710 0.011383844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1079.31872558275 -1079.31873795716 -0.000012374418 -1079.31873795349 0.000000003679 -1079.31873795945 -0.000000005966 -1079.31873796063 -0.000000001178 -1079.31873796089 -0.000000000261 -1079.31873796089 0.000000000002 -1079.31873796 7 1.073759547385e+03 -7.054119938214e+03 2.630084654665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931822. IVT= 303848 IEndB= 303848 NGot= 2818572288 MDV= 1715107535 LenX= 1715107535 LenY= 1715013458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807107 -18.763006 -18.737582 -10.033597 -9.995365 -9.974144 -9.931818 -9.925229 -9.919509 -9.918469 -9.914021 -9.913043 -9.911481 -9.910617 -9.910292 -9.906205 -9.906080 -9.905192 -9.903460 -9.901874 -9.900703 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 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1.03904 1.04834 0.42167 0.32792 0.27158 1.17439 0.81380 0.71867 0.57006 0.83243 0.87931 0.85088 -0.06375 -0.01830 -0.06727 1.17432 0.81389 0.71499 0.62355 0.86807 0.85686 0.89511 0.04811 0.05182 0.11928 1.17432 0.81393 0.71780 0.61259 0.86553 0.85840 0.89456 0.04354 0.04631 0.10298 1.17436 0.81398 0.72073 0.57990 0.84164 0.86174 0.89603 0.01829 0.04969 0.13828 1.17453 0.81361 0.74153 0.60951 0.79220 0.88428 0.82233 -0.03132 0.01959 0.01346 1.17427 0.81407 0.71776 0.67993 0.86273 0.87811 0.92476 0.12157 0.12907 0.22402 1.17428 0.81416 0.71861 0.65884 0.84319 0.89161 0.92576 0.08554 0.15923 0.26792 1.17428 0.81413 0.71941 0.66032 0.86392 0.89785 0.89789 0.09871 0.19519 0.19237 1.17430 0.81392 0.71656 0.67119 0.86544 0.87239 0.89162 0.07907 0.01029 0.13531 1.17431 0.81411 0.72177 0.65992 0.89078 0.81225 0.94989 0.12386 0.08038 0.27401 1.17430 0.81414 0.72162 0.65777 0.85013 0.90571 0.89912 0.06564 0.20892 0.19253 1.17421 0.81422 0.72047 0.73191 0.92821 0.92574 0.86481 0.23437 0.26020 0.16473 1.17425 0.81413 0.71960 0.70594 0.87916 0.88273 0.91869 0.16471 0.12868 0.24561 1.17452 0.81381 0.76222 0.40001 0.84381 0.89579 0.78735 -0.05884 -0.17008 0.01283 1.17426 0.81420 0.71804 0.67746 0.90372 0.88458 0.87849 0.16826 0.14710 0.12992 1.17451 0.81378 0.76140 0.22412 0.80303 0.82914 0.92036 0.16694 0.09999 -0.06153 1.17425 0.81416 0.72376 0.65238 0.90949 0.89729 0.87691 0.20093 0.17646 0.11480 1.17438 0.81395 0.74578 0.60870 0.87320 0.90611 0.84325 0.16600 0.20222 0.21936 1.17465 0.81389 0.79339 0.35165 0.79758 0.92500 0.73260 0.07294 0.04513 0.11657 1.17469 0.81403 0.81373 0.23391 0.81195 0.78170 0.83059 0.07370 0.11274 0.07419 1.17452 0.81403 0.74223 0.58000 0.77861 0.83324 0.94233 0.24479 0.23809 0.18990 1.17417 0.81431 0.72663 0.72024 0.91478 0.91721 0.91272 0.18922 0.20157 0.19079 0.51513 0.23291 0.51655 0.26177 0.51503 0.24286 0.51235 0.26060 0.51345 0.26611 0.51619 0.26200 0.51527 0.25949 0.51543 0.26860 0.51610 0.27474 0.51317 0.26452 0.51250 0.25612 0.51223 0.22593 0.51592 0.25651 0.51323 0.25999 0.51412 0.25483 0.50927 0.24423 0.51423 0.26711 0.51037 0.27289 0.51359 0.25556 0.51590 0.26713 0.51329 0.26725 0.50800 0.25947 0.50921 0.24512 0.51090 0.23290 0.49905 0.21267 0.50427 0.25106 0.50228 0.24658 0.50530 0.24862 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 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 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 -0.286509 -0.234288 -0.228950 0.309787 -0.166013 -0.129959 -0.094657 0.160265 -0.526300 -0.539161 -0.514075 -0.230085 -0.501273 -0.489873 -0.818890 -0.633495 0.538578 -0.496019 0.268250 -0.540444 -0.552952 0.176590 0.278766 -0.537744 -0.761659 0.251957 0.221685 0.242111 0.227052 0.220435 0.221811 0.225247 0.215972 0.209163 0.222305 0.231386 0.261836 0.227573 0.226781 0.231056 0.246494 0.218659 0.216738 0.230849 0.216978 0.219468 0.232530 0.245673 0.256196 0.288275 0.244670 0.251139 0.246071 0.00000 1.35388514e+00 2.78230657e-01 -1.49426975e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4412 0.7072 -3.7981 5.1737 -196.3517 -141.8389 -147.4788 -14.3593 4.2540 0.5438 -34.4619 20.0509 14.4110 -14.3593 4.2540 0.5438 291.7895 -2.3598 30.8492 2.5164 7.3481 -163.9273 25.1093 -9.2986 7.9805 -27.8668 -13661.7723 -1673.6113 -1093.5509 -700.9083 219.3638 -38.2351 -19.5059 147.8265 -74.7586 -2113.2162 -2256.2727 -456.0840 119.4650 39.1848 -77.7728 0 -1079.318738 7.032E-9 3.748E-6 -25.621604,14.9073691,10.7142349,-10.6757994,3.1627274,0.4042953 C01 [X(C22H28O3)] 1.3538851 0.2782307 -1.4942698 @ -0.000002892 -0.000009196 -0.000005818 0.000005054 0.000000550 -0.000009620 -0.000000684 -0.000000227 -0.000000179 0.000001856 0.000000321 0.000002990 -0.000003342 -0.000003551 0.000000423 0.000000154 -0.000002597 -0.000000312 0.000001003 0.000001882 -0.000002701 -0.000007564 0.000015504 0.000001617 0.000001558 0.000001734 0.000001436 -0.000004343 0.000004962 0.000000319 0.000000200 -0.000000200 -0.000002528 0.000002748 -0.000003382 -0.000000778 0.000004491 -0.000004387 0.000005134 -0.000006309 0.000001457 -0.000002219 -0.000000594 0.000002859 -0.000002475 0.000005737 -0.000000137 0.000001959 -0.000006351 -0.000001173 0.000001607 -0.000000191 0.000001066 -0.000005537 0.000000088 -0.000004110 0.000010200 0.000001282 -0.000005514 -0.000004300 0.000007584 -0.000000391 -0.000008675 -0.000010450 -0.000003168 0.000003198 0.000005969 0.000006416 0.000009863 -0.000002459 0.000001172 -0.000001828 -0.000007731 -0.000012154 -0.000000908 -0.000000336 -0.000001626 0.000000684 0.000000873 0.000000698 -0.000000385 -0.000000221 -0.000000916 -0.000000053 0.000000158 0.000000157 0.000000428 0.000000364 0.000001787 0.000000150 0.000000343 -0.000002742 0.000001337 0.000000231 -0.000001493 0.000000549 0.000002794 0.000001372 -0.000001170 0.000000389 0.000000282 -0.000001325 0.000000692 0.000000108 -0.000002182 -0.000001180 0.000001940 0.000002769 -0.000002437 -0.000000002 0.000003182 -0.000001411 -0.000000858 0.000000185 -0.000000873 -0.000001937 -0.000000334 0.000000635 0.000000689 0.000002126 0.000001614 0.000002014 0.000002104 0.000000558 0.000000712 0.000001104 -0.000001433 -0.000000727 -0.000001750 -0.000001557 -0.000001735 -0.000000958 0.000001853 -0.000000624 -0.000001874 0.000002079 0.000000082 -0.000002646 0.000000761 0.000000276 -0.000002845 0.000001414 -0.000001744 -0.000004261 -0.000002433 -0.000001918 -0.000001641 -0.000001800 -0.000000609 0.000000512 0.000002256 0.000008139 0.000005551 0.000007701 0.000006812 0.000008388 0.000004152 0.000004132 0.000001488 312.2335999999998 AuxInfo=1/0/N:24,25,15,19,16,20,14,18,11,10,9,13,21,23,17,22,12,7,6,5,4,8,3,2,1/CRV:1.2,4.2,13.3,14.3,15.3,16.3,23.1,24.1/rA:53OO1O1CCCCCCCCCCCCCC3CC2CC3C3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s7;s8s10;s6;s4;s14;s12s16;s12;s8;s18;s17;s2s20s21;s1s3;s19;s23;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s20;s20;s21;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000005832 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.2335999999998 0 1 AuxInfo=1/0/N:24,25,15,19,16,20,14,18,11,10,9,13,21,23,17,22,12,7,6,5,4,8,3,2,1/CRV:1.2,4.2,13.3,14.3,15.3,16.3,23.1,24.1/rA:53OO1O1CCCCCCCCCCCCCC3CC2CC3C3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s7;s8s10;s6;s4;s14;s12s16;s12;s8;s18;s17;s2s20s21;s1s3;s19;s23;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s20;s20;s21;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31939.inp" -scrdir="/scratch/" chk=000005832-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005832 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000364 0.000086 0.141312 0.023828 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.661571e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2270.9570512354 306 712 306 92 92 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 53 53 53 1.00e+00 60 F C22H28O3 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 0 312.2335999999998 AuxInfo=1/0/N:24,25,15,19,16,20,14,18,11,10,9,13,21,23,17,22,12,7,6,5,4,8,3,2,1/CRV:1.2,4.2,13.3,14.3,15.3,16.3,23.1,24.1/rA:53OO1O1CCCCCCCCCCCCCC3CC2CC3C3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s7;s8s10;s6;s4;s14;s12s16;s12;s8;s18;s17;s2s20s21;s1s3;s19;s23;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s20;s20;s21;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5523557 0.1050977 0.1013209 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= 21321 NPrTT= 107562 LenC2= 18358 LenP2D= 57452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.47D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 287 287 287 287 287 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1078.77561724514 -1078.95325938867 -0.177642143530 -1079.03343914656 -0.080179757889 -1078.23430818159 0.799130964972 -1079.25361395964 -1.019305778055 -1079.31231238203 -0.058698422386 -1079.31815350918 -0.005841127150 -1079.31848740733 -0.000333898154 -1079.31857010602 -0.000082698687 -1079.31858617820 -0.000016072181 -1079.31874029528 -0.000154117085 -1079.31874074356 -0.000000448272 -1079.31874062771 0.000000115842 -1079.31874129250 -0.000000664788 -1079.31874134109 -0.000000048590 -1079.31874134280 -0.000000001711 -1079.31874134327 -0.000000000463 -1079.31874134332 -0.000000000058 -1079.31874134329 0.000000000036 -1079.31874134 19 1.073759475836e+03 -7.054119945970e+03 2.630084677556e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117932334. IVT= 304360 IEndB= 304360 NGot= 2818572288 MDV= 1715107023 LenX= 1715107023 LenY= 1715012946 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 2818571448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117643465. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 3.67D+02 8.97D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.48D+02 3.09D+00. 159 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 5.82D-01 7.74D-02. 159 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 2.00D-04 1.08D-03. 88 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 2.03D-08 8.26D-06. 4 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 1.62D-12 1.07D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 1.03D-15 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 731 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.453 6.918 209.275 -17.561 -5.626 204.565 441.422 36.394 361.787 -55.818 -27.016 423.565 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5926.400S 2017-04-14T01:15:49.000+02:00 -18.80711 -18.76301 -18.73759 -10.03360 -9.99536 -9.97415 -9.93182 -9.92523 -9.91951 -9.91847 -9.91401 -9.91304 -9.91148 -9.91061 -9.91029 -9.90621 -9.90608 -9.90519 -9.90346 -9.90188 -9.90071 -9.90068 -9.89956 -9.89575 -9.88832 -1.00730 -0.93414 -0.92932 -0.80418 -0.78500 -0.73939 -0.72614 -0.70498 -0.69726 -0.68631 -0.67338 -0.65998 -0.64836 -0.63033 -0.61726 -0.58060 -0.56439 -0.55292 -0.53955 -0.52896 -0.51562 -0.51029 -0.48910 -0.46687 -0.45465 -0.44994 -0.43809 -0.43721 -0.42358 -0.42152 -0.41706 -0.40821 -0.40421 -0.39999 -0.39307 -0.38642 -0.38199 -0.37189 -0.36754 -0.36229 -0.35934 -0.35223 -0.34943 -0.34826 -0.34470 -0.34051 -0.33499 -0.32558 -0.32158 -0.31978 -0.31476 -0.30837 -0.30542 -0.30053 -0.29703 -0.29088 -0.28483 -0.28100 -0.27710 -0.26977 -0.26210 -0.25335 -0.25125 -0.24341 -0.22568 -0.22355 -0.18501 -0.08371 -0.04949 -0.02536 -0.00134 0.01805 0.06086 0.06541 0.07218 0.07681 0.07789 0.08555 0.09089 0.09334 0.09962 0.10146 0.10481 0.10689 0.11203 0.11941 0.12152 0.12483 0.12696 0.13131 0.13499 0.13827 0.14031 0.14305 0.15098 0.15117 0.15454 0.15916 0.15967 0.16420 0.16581 0.17087 0.17214 0.17886 0.18174 0.18435 0.18595 0.18860 0.19415 0.19623 0.20664 0.21024 0.21330 0.21561 0.22050 0.22298 0.22432 0.22908 0.23412 0.24460 0.24686 0.25268 0.25647 0.26065 0.27083 0.27443 0.27766 0.28271 0.28684 0.29698 0.30151 0.30375 0.30573 0.31063 0.31685 0.32482 0.32861 0.33277 0.33796 0.34433 0.34819 0.35345 0.36080 0.36437 0.36672 0.37600 0.37752 0.38878 0.39113 0.40218 0.40703 0.41504 0.41938 0.42854 0.43244 0.43818 0.44424 0.45781 0.46238 0.47065 0.47196 0.47983 0.48130 0.49360 0.49937 0.50175 0.51040 0.51679 0.52593 0.52813 0.53135 0.53605 0.55301 0.55685 0.56236 0.57172 0.58256 0.59117 0.59822 0.60219 0.62020 0.63475 0.63707 0.65080 0.65502 0.67070 0.69615 0.71084 0.71525 0.71965 0.74268 0.76751 0.77895 0.79423 0.80266 0.82705 0.83791 0.84725 0.84965 0.86016 0.86339 0.87853 0.88321 0.90596 0.91879 0.91928 0.92238 0.92844 0.94678 0.96533 0.97024 0.97907 0.99418 0.99863 1.00483 1.01197 1.02320 1.03508 1.05316 1.06342 1.07536 1.08830 1.08918 1.10713 1.11916 1.12455 1.12947 1.13394 1.14199 1.14971 1.16040 1.16897 1.18606 1.19362 1.21488 1.23200 1.23685 1.25326 1.25646 1.28778 1.29602 1.31174 1.32407 1.32965 1.34682 1.36811 1.38400 1.41432 1.48133 1.49416 1.54691 1.62083 1.65611 1.67344 1.70342 1.83973 22.35828 22.37703 22.41762 22.50727 22.54619 22.59466 22.60254 22.60441 22.60804 22.61662 22.64280 22.65788 22.66204 22.67364 22.68042 22.69548 22.70863 22.73446 22.74001 22.74441 22.76075 22.77713 41.52815 41.56931 41.58124 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 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 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 -0.286502 -0.234256 -0.228928 0.309512 -0.165922 -0.129815 -0.094656 0.160232 -0.526157 -0.539033 -0.514303 -0.229759 -0.501121 -0.489963 -0.818836 -0.633471 0.538473 -0.496057 0.268211 -0.540338 -0.552882 0.176442 0.278684 -0.537744 -0.761656 0.251863 0.221608 0.242038 0.227056 0.220459 0.221790 0.225229 0.216084 0.209192 0.222220 0.231350 0.261814 0.227562 0.226826 0.231058 0.246486 0.218688 0.216717 0.230854 0.216982 0.219461 0.232528 0.245660 0.256176 0.288270 0.244671 0.251141 0.246061 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C C C C C C C C C C C C C -0.286502 -0.234256 -0.228928 0.309512 0.085941 0.091793 0.147382 0.160232 -0.078641 -0.092015 -0.089026 -0.007539 -0.007957 -0.035576 -0.122604 -0.185899 0.538473 -0.059615 0.268211 -0.062149 -0.296706 0.176442 0.278684 -0.249474 -0.019784 0.00000 1.37777882e+00 1.34488127e-01 -1.49199874e+00 2.96452685e+02 6.91778282e+00 2.09275007e+02 -1.75614452e+01 -5.62607899e+00 2.04565014e+02 -16.5307 -2.8596 0.0004 0.0005 0.0006 6.8233 11.8313 29.2223 42.3563 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.7460 29.1599 42.2144 59.2684 74.4288 80.3608 91.6716 98.5933 125.3999 134.5893 150.1733 174.2290 183.0193 190.0446 199.9831 228.8466 237.4871 264.7582 280.9660 282.6397 314.2129 332.3904 348.5683 359.1521 380.2907 394.5677 412.5332 422.4518 436.4975 445.0165 466.2980 481.3490 486.1242 500.9445 529.4482 536.0263 563.3961 577.6042 592.2088 621.7328 628.9900 641.6888 668.2680 674.8795 687.5281 709.1348 760.7975 776.8020 805.6929 813.5364 830.7625 845.2766 860.5231 866.8363 884.0276 892.8944 921.8069 933.0140 944.1742 950.5628 963.1508 967.4590 978.7086 988.5653 997.7058 1005.1808 1027.2921 1035.4674 1039.4661 1043.7788 1054.7342 1067.6095 1080.1775 1094.0027 1105.0450 1110.2096 1126.0063 1145.1753 1150.2624 1159.4675 1163.2657 1178.5423 1186.4626 1192.0555 1203.6759 1213.4176 1222.1575 1229.3540 1242.0626 1251.3477 1260.0865 1272.8087 1279.8353 1286.5841 1289.3330 1302.0910 1306.0749 1314.4615 1320.9696 1325.2518 1330.5845 1331.3978 1341.0391 1347.1209 1351.4900 1366.1557 1372.7207 1380.6746 1388.6033 1444.0601 1452.4244 1454.3247 1458.9139 1462.2611 1465.9410 1466.3590 1470.5674 1477.7263 1478.9486 1488.0867 1489.6214 1584.4763 1635.2305 1654.8374 2131.5701 2928.5138 2931.1638 2940.5799 2955.2975 2966.8491 2973.2593 2974.7087 2975.8140 2982.1252 2994.6619 2995.5324 3001.8154 3005.7577 3032.0308 3032.9392 3038.3520 3045.6577 3050.7844 3056.0136 3059.8305 3066.1157 3090.6875 3096.1143 3098.6190 3114.5093 3124.1609 3140.5168 3427.8173 1.0815 6.6207 4.1336 5.3114 3.8806 4.5937 4.0781 3.2482 3.3688 3.4533 2.1764 3.6048 4.0960 2.3891 2.0952 2.9020 2.3750 2.9612 2.9096 2.6887 2.9834 3.0594 2.6592 2.5074 3.4769 2.9432 3.1520 3.5556 3.7505 3.8767 4.4843 2.8364 3.5997 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