Gaussian 09 GINC-KIMIK2026 CBGUSER 000048382 EM64L-G09RevD.01 13-May-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 244.2059999999999 0 1 AuxInfo=1/0/N:17,18,19,20,12,13,14,8,9,10,11,7,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)/rA:54NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s4;s1s13;s2s14;s15;s16;s1;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s1;s2;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19415.inp" -scrdir="/scratch/" chk=000048382.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000048382 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 19 47 16 20 48 7 8 9 13 7 10 11 14 8 10 12 21 9 11 12 22 23 24 25 26 27 28 29 30 31 32 33 34 15 35 36 16 37 38 17 39 18 40 41 42 43 44 45 46 49 50 51 52 53 54 1.4629 1.4544 1.0198 1.463 1.4544 1.0199 1.5473 1.5461 1.5461 1.5313 1.5472 1.546 1.5461 1.5314 1.5377 1.5376 1.5368 1.0962 1.5376 1.5376 1.5367 1.0961 1.0954 1.0954 1.0977 1.0978 1.0968 1.0861 1.0967 1.0861 1.0976 1.0978 1.097 1.0969 1.5338 1.099 1.0986 1.5337 1.0992 1.0986 1.5281 1.0951 1.5281 1.095 1.0962 1.0964 1.0946 1.0948 1.0961 1.0965 1.0941 1.0951 1.0953 1.0952 1.094 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 19 16 16 20 7 7 7 8 8 9 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 23 3 3 3 5 5 25 3 3 3 6 6 27 4 4 4 5 5 29 4 4 4 6 6 31 5 5 5 6 6 33 3 3 3 15 15 35 4 4 4 16 16 37 1 1 1 13 13 17 2 2 2 14 14 18 15 15 15 41 41 42 16 16 16 44 44 45 1 1 1 49 49 50 2 2 2 52 52 53 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 20 20 20 19 47 47 20 48 48 8 9 13 9 13 13 10 11 14 11 14 14 10 12 21 12 21 21 11 12 22 12 22 22 4 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 6 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 13 17 39 17 39 39 14 18 40 18 40 40 41 42 43 42 43 43 44 45 46 45 46 46 49 50 51 50 51 51 52 53 54 53 54 54 110.7303 110.2908 109.4721 110.7295 110.2913 109.4686 108.6722 108.6674 110.2616 108.7019 110.2488 110.2421 108.6832 108.6724 110.2455 108.7114 110.2457 110.2365 109.2653 109.3022 109.6115 109.2973 109.8159 109.5332 109.2774 109.2973 109.8129 109.2979 109.6081 109.5319 110.8223 107.7922 111.6205 111.6265 107.8084 107.1425 110.4334 110.3306 110.1541 109.7735 109.5058 106.5656 110.4344 111.3405 114.2762 110.1782 101.0633 109.0823 110.429 111.3395 114.2788 110.1763 101.0753 109.0769 110.4249 110.3368 110.1534 109.7734 109.5077 106.5673 110.0221 109.9826 109.9557 109.9525 109.9921 106.8862 113.3572 109.5643 109.2564 109.5825 108.8798 105.9294 113.3658 109.5613 109.256 109.5844 108.8813 105.9195 111.4706 108.7897 110.2256 110.1646 109.2868 106.7926 111.4701 108.7875 110.2192 110.1713 109.2902 106.7917 111.9155 110.2539 112.6105 107.1476 108.5466 106.0562 112.6076 111.9245 110.2559 108.5408 106.0507 107.1501 112.8296 112.1705 108.5114 109.7 106.498 106.7837 108.5113 112.8348 112.1616 106.4967 106.7809 109.7078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 47 47 47 15 15 15 47 47 47 20 20 20 48 48 48 16 16 16 48 48 48 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 7 7 7 11 11 11 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 10 10 10 11 11 11 10 10 10 12 12 12 21 21 21 8 8 8 12 12 12 21 21 21 8 8 8 10 10 10 21 21 21 11 11 11 12 12 12 22 22 22 9 9 9 12 12 12 22 22 22 9 9 9 11 11 11 22 22 22 3 3 3 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 1 1 1 13 13 13 39 39 39 2 2 2 14 14 14 40 40 40 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 19 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 20 20 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 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 17 39 13 17 39 49 50 51 49 50 51 14 18 40 14 18 40 52 53 54 52 53 54 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 15 35 36 15 35 36 15 35 36 3 23 24 3 23 24 3 23 24 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 16 37 38 16 37 38 16 37 38 3 25 26 3 25 26 3 25 26 4 29 30 4 29 30 4 29 30 6 33 34 6 33 34 6 33 34 3 27 28 3 27 28 3 27 28 4 31 32 4 31 32 4 31 32 5 33 34 5 33 34 5 33 34 1 17 39 1 17 39 1 17 39 2 18 40 2 18 40 2 18 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 177.8743 -60.4512 56.3296 -60.7977 60.8769 177.6577 74.3184 -50.1874 -167.9146 -47.4916 -171.9973 70.2755 177.8753 -60.4436 56.3312 -60.8012 60.8799 177.6546 -167.9065 74.325 -50.1881 70.2858 -47.4826 -171.9958 -59.0544 63.3683 -179.2334 59.0724 -178.5049 -61.1065 -179.9967 -57.5739 59.8244 59.1982 -62.3384 -179.7174 -58.9068 179.5566 62.1776 -179.8517 58.6116 -58.7673 -59.1911 178.0729 53.9305 58.917 -63.8191 172.0386 179.866 57.13 -67.0124 -58.8929 178.3607 62.7229 -178.8881 58.3654 -57.2723 61.0921 -61.6543 -177.2921 59.0622 -61.1002 -178.5119 -59.085 -179.2474 63.3409 179.9977 59.8353 -57.5764 -59.2063 178.0646 53.9283 58.9162 -63.8129 172.0508 179.8583 57.1292 -67.0071 59.2103 -62.3246 -179.7089 -58.919 179.5461 62.1618 -179.8668 58.5983 -58.786 -58.8841 178.3632 62.7392 61.1126 -61.6401 -177.2641 -178.8614 58.3858 -57.2381 -59.9289 61.9369 178.6018 59.6313 -178.5029 -61.838 179.6894 -58.4448 58.22 59.9276 -176.6662 -61.4053 -59.6357 63.7705 179.0314 -179.8159 -56.4097 58.8512 -59.7674 61.4955 178.9377 59.7731 -178.964 -61.5218 -179.8735 -58.6106 58.8316 59.9159 -176.6715 -61.4098 -59.6493 63.7633 179.025 -179.826 -56.4135 58.8482 -59.9202 61.9478 178.6157 59.6447 -178.4874 -61.8195 179.6963 -58.4357 58.2322 59.7739 -61.5071 -178.9531 -59.7787 178.9403 61.4943 -179.8772 58.8419 -58.6041 -60.0939 179.0321 61.9943 62.6425 -58.2315 -175.2693 178.0797 57.2057 -59.8322 -60.0854 179.0393 61.9966 62.6546 -58.2207 -175.2634 178.0818 57.2065 -59.8362 -52.598 -171.7545 70.0142 69.8691 -49.2874 -167.5187 -171.5527 69.2908 -48.9405 70.016 -52.5933 -171.7601 -167.5148 69.8759 -49.2909 -48.9294 -171.5387 69.2945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 324 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 87258 LenC2= 16328 LenP2D= 51749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.06D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00259 0.00333 0.00395 0.00415 0.00437 0.00491 0.00837 0.00860 0.00907 0.00927 0.00936 0.00972 0.01054 0.01103 0.01114 0.02170 0.02179 0.02731 0.02849 0.03115 0.03479 0.03845 0.03932 0.03998 0.04099 0.04190 0.04259 0.04395 0.04550 0.04637 0.04690 0.04702 0.04761 0.04780 0.04807 0.04827 0.04840 0.04970 0.05202 0.05221 0.05252 0.05382 0.05466 0.05484 0.05580 0.05589 0.05854 0.06019 0.06246 0.06263 0.06774 0.06824 0.06874 0.07271 0.07515 0.07628 0.07642 0.07676 0.07727 0.07901 0.07907 0.08002 0.08033 0.08069 0.08245 0.08772 0.09198 0.09331 0.09342 0.09474 0.09645 0.09703 0.10249 0.12275 0.12288 0.12992 0.13138 0.14878 0.15157 0.15746 0.15846 0.15949 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16021 0.16046 0.16156 0.17373 0.18195 0.18941 0.20220 0.22932 0.23820 0.24075 0.24568 0.24658 0.24672 0.24828 0.25252 0.25793 0.26210 0.26226 0.28036 0.28121 0.28342 0.28483 0.28584 0.29138 0.29253 0.29523 0.29847 0.30073 0.32770 0.33783 0.33835 0.33841 0.33922 0.33929 0.33940 0.33956 0.33996 0.34024 0.34039 0.34050 0.34059 0.34078 0.34107 0.34112 0.34115 0.34136 0.34161 0.34200 0.34201 0.34213 0.34214 0.34225 0.34236 0.34265 0.34275 0.34328 0.34349 0.34396 0.35132 0.35353 0.36597 0.37387 0.37676 0.38372 0.44225 0.44367 0.53171 RFO step: Lambda=-5.37979064D-07. 1 2 3 0.00197764 0.00000199 0.00000000 0.00000145 0.00000007 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 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 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 2.80683 2.78525 1.94536 2.80683 2.78524 1.94537 2.94256 2.94928 2.94595 2.94677 2.94255 2.94587 2.94931 2.94670 2.92914 2.93294 2.93064 2.09563 2.93296 2.92914 2.93065 2.09563 2.09580 2.09580 2.09718 2.09876 2.09941 2.08918 2.09939 2.08924 2.09719 2.09877 2.09605 2.09606 2.93110 2.10385 2.09884 2.93095 2.10384 2.09884 2.94350 2.09650 2.94355 2.09649 2.09334 2.09085 2.08912 2.08912 2.09334 2.09085 2.11027 2.09097 2.08855 2.08855 2.11026 2.09097 2.03754 1.94229 1.96377 2.03764 1.94232 1.96383 1.88670 1.89876 1.95066 1.88385 1.87888 1.96232 1.89869 1.88677 1.95073 1.88396 1.96188 1.87914 1.90372 1.91108 1.90883 1.91747 1.90762 1.91502 1.90365 1.91756 1.90761 1.91110 1.90880 1.91502 1.95002 1.90633 1.90832 1.90832 1.90632 1.88333 1.93831 1.91125 1.91009 1.91254 1.92135 1.86900 1.92881 1.90833 1.90035 1.91611 1.93281 1.87652 1.92879 1.90830 1.90040 1.91612 1.93283 1.87649 1.93823 1.91126 1.91011 1.91256 1.92136 1.86901 1.90141 1.92396 1.92113 1.92111 1.92399 1.87227 2.08584 1.89289 1.87951 1.89152 1.85461 1.84538 2.08540 1.89267 1.87997 1.89125 1.85507 1.84548 1.93784 1.98702 1.85498 1.90886 1.89491 1.87655 1.93733 1.98723 1.85495 1.90899 1.89497 1.87671 1.93075 1.93622 1.94777 1.88159 1.88695 1.87812 1.94779 1.93075 1.93623 1.88694 1.87810 1.88159 2.01720 1.90528 1.90922 1.87326 1.87927 1.87443 1.90921 2.01718 1.90529 1.87927 1.87443 1.87328 3.02353 -1.09634 0.96599 -0.97270 1.19061 -3.03024 1.09246 -1.02046 -3.06688 -1.18447 2.98579 0.93938 3.02323 -1.09671 0.96592 -0.97278 1.19046 -3.03010 -3.06676 1.09260 -1.02035 0.93929 -1.18454 2.98570 -1.01846 1.09510 -3.13085 1.02296 3.13652 -1.08943 -3.08309 -0.96953 1.08771 1.02656 -1.08799 -3.13179 -1.02448 -3.13903 1.10035 3.13647 1.02192 -1.02188 -1.02213 -3.13315 1.10444 1.02111 -1.08991 -3.13550 3.09080 0.97978 -1.06582 -0.76176 -2.94000 1.35382 -2.83104 1.27390 -0.71546 1.37954 -0.79870 -2.78807 1.02322 -1.08918 3.13676 -1.01835 -3.13075 1.09520 -3.08339 1.08740 -0.96984 -1.02223 -3.13324 1.10438 1.02113 -1.08988 -3.13545 3.09095 0.97995 -1.06562 1.02668 -1.08786 -3.13169 -1.02438 -3.13892 1.10043 3.13688 1.02233 -1.02150 -0.76417 -2.94147 1.35210 1.37677 -0.80053 -2.79014 -2.83376 1.27213 -0.71748 -1.04820 1.06560 3.11674 1.05061 -3.11878 -1.06764 -3.13364 -1.01984 1.03130 1.04004 -3.13681 -1.06735 -1.05483 1.05151 3.12096 3.12622 -1.05062 1.01883 -1.04187 1.06786 3.12978 1.04851 -3.12494 -1.06302 -3.13703 -1.02729 1.03462 1.04012 -3.13668 -1.06721 -1.05478 1.05161 3.12108 3.12624 -1.05056 1.01891 -1.04837 1.06542 3.11659 1.05051 -3.11889 -1.06771 -3.13374 -1.01996 1.03121 1.04839 -1.06309 -3.12502 -1.04198 3.12972 1.06779 -3.13712 1.03459 -1.02734 -1.10629 2.96970 0.92685 1.07261 -1.13460 3.10574 3.04895 0.84175 -1.20110 -1.10346 2.97252 0.92939 1.07452 -1.13268 3.10737 3.05107 0.84387 -1.19927 -1.16031 3.03556 0.94136 1.01857 -1.06874 3.12024 3.07297 0.98566 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-0.00148 -0.00101 -0.00112 -0.00035 -0.00030 -0.00020 -0.00008 -0.00003 0.00006 0.00005 0.00010 0.00020 0.00066 0.00060 0.00076 0.00018 0.00013 0.00028 0.00031 0.00026 0.00042 0.00024 0.00019 0.00020 0.00028 0.00023 0.00024 0.00011 0.00006 0.00007 0.00016 -0.00007 0.00000 0.00061 0.00038 0.00045 0.00062 0.00039 0.00046 -0.00036 -0.00033 -0.00017 -0.00045 -0.00042 -0.00026 -0.00044 -0.00041 -0.00026 -0.00032 -0.00022 -0.00023 -0.00036 -0.00026 -0.00027 -0.00033 -0.00023 -0.00024 0.00008 0.00015 0.00017 0.00013 0.00020 0.00022 0.00013 0.00020 0.00022 -0.00038 -0.00031 -0.00033 -0.00040 -0.00033 -0.00034 -0.00034 -0.00027 -0.00029 -0.00022 -0.00019 -0.00006 -0.00038 -0.00034 -0.00021 -0.00035 -0.00032 -0.00019 0.00023 0.00028 0.00027 0.00017 0.00022 0.00021 0.00020 0.00025 0.00024 0.00064 0.00080 0.00025 0.00024 0.00040 -0.00015 0.00034 0.00050 -0.00005 -0.00143 -0.00126 -0.00160 -0.00116 -0.00099 -0.00132 -0.00121 -0.00104 -0.00137 0.00083 0.00086 0.00064 0.00061 0.00063 0.00041 0.00106 0.00108 0.00086 0.00052 0.00072 0.00074 0.00060 0.00080 0.00082 0.00089 0.00109 0.00111 -0.00008 -0.00001 -0.00005 -0.00008 0.00000 -0.00005 0.00003 0.00020 -0.00014 -0.00025 0.00004 -0.00004 0.00016 -0.00016 -0.00002 -0.00024 0.00001 0.00000 -0.00027 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00004 0.00000 0.00010 0.00005 0.00012 -0.00003 -0.00004 -0.00001 -0.00002 -0.00003 -0.00026 0.00004 -0.00002 -0.00005 0.00006 -0.00003 0.00004 -0.00002 -0.00003 -0.00001 0.00002 -0.00008 -0.00006 -0.00006 0.00002 -0.00008 -0.00002 0.00003 -0.00007 -0.00007 -0.00002 0.00003 0.00003 0.00024 0.00014 -0.00010 0.00020 0.00005 -0.00017 0.00007 0.00001 0.00005 0.00021 -0.00017 0.00017 -0.00027 -0.00009 -0.00011 0.00042 -0.00015 0.00007 -0.00001 -0.00010 0.00001 0.00001 0.00002 0.00016 -0.00012 0.00002 -0.00003 -0.00007 0.00003 0.00009 -0.00023 0.00023 0.00023 -0.00022 -0.00010 -0.00006 0.00006 -0.00007 0.00000 0.00001 0.00006 0.00002 -0.00007 -0.00008 -0.00002 0.00028 -0.00014 0.00004 -0.00003 -0.00014 -0.00003 0.00026 -0.00011 0.00005 0.00003 -0.00010 -0.00004 0.00000 0.00005 0.00002 -0.00003 0.00001 0.00004 -0.00007 0.00003 -0.00050 -0.00008 0.00029 -0.00012 0.00043 0.00006 0.00009 0.00021 -0.00034 0.00024 -0.00017 -0.00007 -0.00034 -0.00007 -0.00011 0.00028 0.00004 0.00020 0.00034 -0.00035 -0.00006 0.00011 -0.00003 -0.00001 -0.00025 0.00014 -0.00011 0.00007 0.00001 0.00015 -0.00014 -0.00025 0.00012 0.00003 0.00017 0.00008 -0.00008 0.00006 -0.00006 -0.00003 0.00007 0.00006 -0.00005 -0.00007 0.00004 0.00007 0.00007 -0.00005 -0.00129 -0.00124 -0.00110 -0.00081 -0.00076 -0.00062 -0.00134 -0.00129 -0.00136 -0.00187 -0.00182 -0.00189 -0.00088 -0.00073 -0.00099 -0.00070 -0.00055 -0.00081 -0.00153 -0.00154 -0.00145 -0.00178 -0.00179 -0.00170 0.00007 0.00025 0.00013 0.00007 0.00026 0.00013 -0.00009 0.00009 -0.00003 0.00018 0.00018 0.00011 0.00016 0.00017 0.00010 0.00021 0.00022 0.00014 0.00023 0.00028 0.00054 0.00009 0.00014 0.00040 0.00029 0.00034 0.00060 -0.00170 -0.00105 -0.00123 -0.00163 -0.00098 -0.00115 -0.00173 -0.00108 -0.00126 -0.00027 -0.00019 -0.00007 -0.00008 0.00000 0.00012 0.00032 0.00040 0.00052 0.00037 0.00041 0.00063 0.00008 0.00011 0.00033 0.00008 0.00011 0.00033 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00033 -0.00034 -0.00036 0.00156 0.00095 0.00110 0.00202 0.00141 0.00156 0.00204 0.00143 0.00158 -0.00025 -0.00022 -0.00013 -0.00020 -0.00017 -0.00009 -0.00025 -0.00021 -0.00013 -0.00010 -0.00013 -0.00012 -0.00014 -0.00017 -0.00016 -0.00018 -0.00021 -0.00020 -0.00006 -0.00002 0.00000 0.00002 0.00006 0.00009 0.00005 0.00009 0.00012 -0.00022 -0.00030 -0.00032 -0.00021 -0.00030 -0.00031 -0.00020 -0.00028 -0.00029 -0.00001 0.00004 0.00008 -0.00008 -0.00003 0.00001 -0.00009 -0.00005 -0.00001 0.00020 0.00021 0.00019 0.00010 0.00010 0.00008 0.00018 0.00018 0.00016 0.00166 0.00179 0.00136 0.00103 0.00116 0.00073 0.00125 0.00138 0.00095 -0.00217 -0.00204 -0.00207 -0.00157 -0.00144 -0.00147 -0.00163 -0.00150 -0.00153 0.00108 0.00106 0.00086 0.00080 0.00079 0.00058 0.00111 0.00110 0.00089 0.00065 0.00088 0.00086 0.00092 0.00115 0.00113 0.00094 0.00117 0.00115 2.80676 2.78524 1.94531 2.80675 2.78524 1.94531 2.94259 2.94948 2.94580 2.94651 2.94259 2.94583 2.94946 2.94654 2.92912 2.93270 2.93065 2.09563 2.93269 2.92913 2.93065 2.09563 2.09582 2.09582 2.09715 2.09876 2.09951 2.08923 2.09951 2.08921 2.09715 2.09876 2.09603 2.09603 2.93084 2.10389 2.09882 2.93089 2.10390 2.09881 2.94354 2.09648 2.94353 2.09649 2.09336 2.09077 2.08906 2.08906 2.09336 2.09078 2.11024 2.09101 2.08848 2.08848 2.11024 2.09101 2.03757 1.94253 1.96391 2.03753 1.94252 1.96389 1.88652 1.89883 1.95066 1.88390 1.87910 1.96215 1.89886 1.88650 1.95064 1.88386 1.96230 1.87900 1.90379 1.91108 1.90872 1.91748 1.90763 1.91504 1.90381 1.91744 1.90764 1.91107 1.90874 1.91505 1.95012 1.90609 1.90855 1.90855 1.90610 1.88323 1.93825 1.91130 1.91002 1.91253 1.92136 1.86906 1.92883 1.90826 1.90027 1.91609 1.93309 1.87638 1.92883 1.90827 1.90026 1.91609 1.93309 1.87638 1.93828 1.91129 1.91002 1.91252 1.92136 1.86905 1.90143 1.92393 1.92114 1.92115 1.92392 1.87230 2.08534 1.89281 1.87980 1.89140 1.85505 1.84544 2.08549 1.89288 1.87963 1.89149 1.85490 1.84541 1.93750 1.98695 1.85487 1.90914 1.89495 1.87676 1.93767 1.98688 1.85488 1.90910 1.89494 1.87670 1.93050 1.93636 1.94766 1.88166 1.88696 1.87827 1.94765 1.93050 1.93635 1.88696 1.87828 1.88166 2.01711 1.90533 1.90916 1.87324 1.87934 1.87449 1.90917 2.01712 1.90533 1.87934 1.87449 1.87323 3.02224 -1.09759 0.96489 -0.97352 1.18985 -3.03086 1.09112 -1.02175 -3.06824 -1.18635 2.98397 0.93749 3.02236 -1.09744 0.96492 -0.97348 1.18991 -3.03091 -3.06828 1.09106 -1.02180 0.93751 -1.18633 2.98400 -1.01840 1.09535 -3.13072 1.02303 3.13678 -1.08929 -3.08318 -0.96943 1.08768 1.02674 -1.08781 -3.13168 -1.02431 -3.13886 1.10045 3.13669 1.02214 -1.02174 -1.02190 -3.13286 1.10498 1.02120 -1.08976 -3.13510 3.09109 0.98012 -1.06522 -0.76347 -2.94106 1.35259 -2.83267 1.27292 -0.71662 1.37781 -0.79978 -2.78932 1.02295 -1.08937 3.13670 -1.01843 -3.13075 1.09532 -3.08307 1.08780 -0.96932 -1.02186 -3.13283 1.10501 1.02121 -1.08976 -3.13511 3.09103 0.98006 -1.06529 1.02669 -1.08786 -3.13171 -1.02436 -3.13891 1.10042 3.13654 1.02199 -1.02186 -0.76261 -2.94053 1.35321 1.37879 -0.79912 -2.78858 -2.83172 1.27355 -0.71590 -1.04845 1.06538 3.11661 1.05040 -3.11895 -1.06772 -3.13388 -1.02005 1.03118 1.03993 -3.13694 -1.06748 -1.05497 1.05134 3.12080 3.12605 -1.05082 1.01863 -1.04194 1.06784 3.12978 1.04854 -3.12487 -1.06293 -3.13697 -1.02720 1.03475 1.03990 -3.13698 -1.06752 -1.05499 1.05131 3.12077 3.12604 -1.05084 1.01862 -1.04838 1.06545 3.11667 1.05044 -3.11892 -1.06770 -3.13384 -1.02001 1.03121 1.04859 -1.06288 -3.12483 -1.04188 3.12983 1.06788 -3.13694 1.03477 -1.02717 -1.10462 2.97148 0.92821 1.07364 -1.13344 3.10648 3.05021 0.84313 -1.20014 -1.10562 2.97049 0.92732 1.07295 -1.13412 3.10589 3.04945 0.84237 -1.20079 -1.15923 3.03663 0.94221 1.01937 -1.06795 3.12082 3.07409 0.98676 -1.10765 0.94217 -1.15928 3.03658 3.12091 1.01946 -1.06786 -1.10763 3.07411 0.98678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000025 0.008001 0.001978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.691752e-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 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 19 47 16 20 48 7 8 9 13 7 10 11 14 8 10 12 21 9 11 12 22 23 24 25 26 27 28 29 30 31 32 33 34 15 35 36 16 37 38 17 39 18 40 41 42 43 44 45 46 49 50 51 52 53 54 1.4853 1.4739 1.0294 1.4853 1.4739 1.0294 1.5571 1.5607 1.5589 1.5594 1.5571 1.5589 1.5607 1.5593 1.55 1.552 1.5508 1.109 1.5521 1.55 1.5508 1.109 1.109 1.109 1.1098 1.1106 1.111 1.1055 1.1109 1.1056 1.1098 1.1106 1.1092 1.1092 1.5511 1.1133 1.1107 1.551 1.1133 1.1107 1.5576 1.1094 1.5577 1.1094 1.1077 1.1064 1.1055 1.1055 1.1078 1.1064 1.1167 1.1065 1.1052 1.1052 1.1167 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 15 15 19 16 16 20 7 7 7 8 8 9 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 23 3 3 3 5 5 25 3 3 3 6 6 27 4 4 4 5 5 29 4 4 4 6 6 31 5 5 5 6 6 33 3 3 3 15 15 35 4 4 4 16 16 37 1 1 1 13 13 17 2 2 2 14 14 18 15 15 15 41 41 42 16 16 16 44 44 45 1 1 1 49 49 50 2 2 2 52 52 53 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 20 20 20 19 47 47 20 48 48 8 9 13 9 13 13 10 11 14 11 14 14 10 12 21 12 21 21 11 12 22 12 22 22 4 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 6 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 13 17 39 17 39 39 14 18 40 18 40 40 41 42 43 42 43 43 44 45 46 45 46 46 49 50 51 50 51 51 52 53 54 53 54 54 116.7425 111.2848 112.5156 116.748 111.2865 112.5194 108.0997 108.7909 111.7644 107.9367 107.652 112.4325 108.7868 108.1042 111.7686 107.9432 112.4077 107.667 109.0751 109.4969 109.3678 109.8631 109.2986 109.7228 109.0714 109.868 109.2982 109.4978 109.3664 109.7224 111.7281 109.2244 109.3385 109.3389 109.2242 107.9068 111.0567 109.5063 109.4403 109.5802 110.0852 107.0857 110.5126 109.3392 108.8819 109.7849 110.7418 107.5167 110.5114 109.3376 108.8847 109.7857 110.7429 107.5148 111.0523 109.5074 109.4415 109.5815 110.0858 107.0861 108.943 110.2347 110.0725 110.0715 110.2367 107.2731 119.5099 108.4546 107.6879 108.3762 106.2615 105.7326 119.4847 108.4419 107.7146 108.3604 106.2876 105.7381 111.0298 113.8478 106.2824 109.3697 108.5706 107.5186 111.0006 113.86 106.2806 109.3769 108.5738 107.5275 110.6236 110.9373 111.5988 107.8074 108.1141 107.6086 111.6001 110.6237 110.9379 108.1136 107.6074 107.8069 115.577 109.1644 109.3904 107.3302 107.6741 107.3971 109.3897 115.576 109.1652 107.6742 107.3968 107.3312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 19 19 19 47 47 47 15 15 15 47 47 47 20 20 20 48 48 48 16 16 16 48 48 48 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 7 7 7 11 11 11 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 10 10 10 11 11 11 10 10 10 12 12 12 21 21 21 8 8 8 12 12 12 21 21 21 8 8 8 10 10 10 21 21 21 11 11 11 12 12 12 22 22 22 9 9 9 12 12 12 22 22 22 9 9 9 11 11 11 22 22 22 3 3 3 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 1 1 1 13 13 13 39 39 39 2 2 2 14 14 14 40 40 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 15 15 15 15 15 15 19 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 20 20 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 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 13 17 39 13 17 39 49 50 51 49 50 51 14 18 40 14 18 40 52 53 54 52 53 54 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 15 35 36 15 35 36 15 35 36 3 23 24 3 23 24 3 23 24 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 16 37 38 16 37 38 16 37 38 3 25 26 3 25 26 3 25 26 4 29 30 4 29 30 4 29 30 6 33 34 6 33 34 6 33 34 3 27 28 3 27 28 3 27 28 4 31 32 4 31 32 4 31 32 5 33 34 5 33 34 5 33 34 1 17 39 1 17 39 1 17 39 2 18 40 2 18 40 2 18 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 173.2356 -62.8159 55.3471 -55.7317 68.2169 -173.6201 62.5932 -58.4682 -175.7193 -67.8653 171.0734 53.8223 173.2186 -62.837 55.3429 -55.7361 68.2084 -173.6118 -175.7124 62.6012 -58.4615 53.8174 -67.8691 171.0683 -58.3536 62.7445 -179.3846 58.6115 179.7096 -62.4195 -176.6479 -55.5498 62.3211 58.8178 -62.3372 -179.4384 -58.6981 -179.8531 63.0457 179.7068 58.5518 -58.5494 -58.5638 -179.5161 63.2798 58.5053 -62.447 -179.6511 177.0897 56.1374 -61.0668 -43.6458 -168.4497 77.5679 -162.2068 72.9893 -40.9931 79.0418 -45.7621 -159.7445 58.626 -62.4056 179.7234 -58.3472 -179.3788 62.7502 -176.6652 62.3032 -55.5678 -58.5696 -179.5212 63.2763 58.5063 -62.4453 -179.6478 177.0986 56.1471 -61.0554 58.8246 -62.3298 -179.4329 -58.6925 -179.8469 63.05 179.7297 58.5753 -58.5278 -43.7839 -168.5341 77.4699 78.8831 -45.8671 -159.8631 -162.3623 72.8875 -41.1085 -60.0573 61.0543 178.5762 60.1954 -178.693 -61.1711 -179.5441 -58.4326 59.0894 59.5897 -179.7257 -61.1548 -60.4374 60.2472 178.8181 179.1194 -60.196 58.3749 -59.695 61.1838 179.3231 60.0755 -179.0457 -60.9065 -179.7385 -58.8597 59.2796 59.5947 -179.7185 -61.1465 -60.4343 60.2525 178.8246 179.1203 -60.1929 58.3791 -60.067 61.0439 178.5675 60.19 -178.6991 -61.1755 -179.5503 -58.4394 59.0842 60.0681 -60.9107 -179.0505 -59.7013 179.3199 61.18 -179.7435 59.2778 -58.8621 -63.3855 170.1511 53.1046 61.4559 -65.0075 177.946 174.6921 48.2287 -68.8178 -63.2235 170.313 53.2499 61.5657 -64.8978 178.0391 174.8137 48.3502 -68.7129 -66.4808 173.925 53.9358 58.36 -61.2342 178.7767 176.0684 56.4742 -63.515 53.945 -66.472 173.934 178.7621 58.3451 -61.2489 -63.5167 176.0663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 244.2059999999999 AuxInfo=1/0/N:17,18,19,20,12,13,14,8,9,10,11,7,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)/rA:54NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s4;s1s13;s2s14;s15;s16;s1;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s1;s2;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4761171 0.2282616 0.1968210 -9.89630 -9.87986 -9.87985 -9.87060 -9.87060 -9.86862 -9.86861 -9.86367 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246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 -13.96157 -13.96156 -9.90968 -9.90966 -9.89631 -9.89630 -9.87986 -9.87985 -9.87060 -9.87060 -9.86862 -9.86861 -9.86367 -9.86365 -9.86151 -9.86092 -9.86091 -9.85316 -9.84185 -9.84185 -0.82826 -0.82780 -0.77367 -0.71204 -0.70045 -0.67326 -0.66629 -0.66563 -0.60660 -0.60211 -0.58858 -0.58589 -0.58173 -0.57146 -0.52728 -0.52355 -0.49781 -0.48853 -0.48100 -0.44035 -0.41767 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0.16201 -0.04684 -0.11152 0.24685 0.18441 -0.04544 0.29863 -0.12513 0.15721 -0.19212 -0.11499 0.34808 -0.42502 0.05376 0.02624 0.05082 0.12572 0.12143 0.18640 -0.12562 0.11643 0.09043 0.08674 0.17751 -0.10680 0.03480 -0.04470 -0.10869 -0.20724 0.13350 0.10388 -0.16290 0.37501 -0.13083 -0.25906 0.27524 -0.09760 -0.06422 0.03412 -0.14818 -0.03223 0.02353 -0.14197 0.55866 -0.75350 -0.41878 -0.83946 0.38611 0.45053 -0.22013 0.32798 -0.37623 0.03961 0.76800 0.31908 0.25998 -0.30342 -0.53672 0.14749 0.05620 -0.27807 0.23971 0.95385 0.43833 -0.65547 0.39828 -0.54702 1.01947 0.19863 -0.85220 0.14990 0.96320 0.29329 -0.05396 -0.39713 0.12652 0.18473 0.07455 0.32702 -0.05595 -0.24905 0.18538 -0.00653 0.11925 -0.16367 -0.00625 0.28752 0.30094 0.00343 0.10266 0.16100 -0.29784 0.03987 -0.04288 -0.13520 -0.03472 0.01570 0.11282 -0.07109 0.10980 0.21572 -0.02627 0.06837 -0.08514 0.09426 -0.07538 0.04681 -0.03381 -0.02874 0.01007 0.01194 -0.01669 -0.01928 0.00186 0.00466 -0.00068 0.01006 0.00249 -0.00842 0.02742 -0.03144 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.0001 1.6972 -0.0003 1.6972 -114.0225 -126.9526 -127.4860 0.0004 0.5179 0.0002 8.7978 -4.1322 -4.6656 0.0004 0.5179 0.0002 -0.0154 -14.1444 0.0050 -0.0075 -10.8588 0.0127 0.0055 -6.7369 0.0019 -9.9099 -4995.4190 -2234.5356 -1206.5043 -0.0409 -18.1140 0.0038 0.0058 -22.0785 -0.0039 -1262.2356 -1095.4163 -561.3701 0.0036 -18.5578 -0.0018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:17,18,19,20,12,13,14,8,9,10,11,7,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)/rA:54NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s4;s1s13;s2s14;s15;s16;s1;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s1;s2;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3840507 0.2426190 0.1923687 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= 266 266 266 266 266 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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= 17766 NPrTT= 87258 LenC2= 16256 LenP2D= 51145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.21D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 266 266 266 266 266 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -814.066417648586 -814.197793238947 -0.131375590361 -814.603907792872 -0.406114553925 -814.614355188246 -0.010447395374 -814.619362186189 -0.005006997943 -814.619408710678 -0.000046524488 -814.619420982634 -0.000012271956 -814.620153861226 -0.000732878592 -814.620157688944 -0.000003827718 -814.620157654917 0.000000034027 -814.620157914489 -0.000000259572 -814.620157920616 -0.000000006127 -814.620157921709 -0.000000001093 -814.620157921688 0.000000000021 -814.620157921724 -0.000000000035 -814.620157922 15 8.116395190108e+02 -5.503192139110e+03 2.071794333071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644847. IVT= 237346 IEndB= 237346 NGot= 939524096 MDV= 289611670 LenX= 289611670 LenY= 289539405 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.06376780e-05 6.67717842e-01 -1.24914663e-04 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004348118 0.013606574 -0.013329221 0.004294119 0.013552273 0.013322541 0.005714823 -0.000053457 -0.006777951 -0.005749325 0.000039339 0.006651326 0.008378056 -0.008372022 -0.013492728 -0.008343535 -0.008385634 0.013486372 0.000061200 -0.008730440 0.000067457 -0.000703934 -0.000500734 -0.002693900 -0.018818700 -0.015698103 -0.016650665 0.018828282 -0.015692827 0.016684248 0.000684360 -0.000508563 0.002729618 0.000008642 -0.006714493 0.000080534 -0.002563539 0.000758408 -0.004675217 0.002512274 0.000677482 0.004570414 0.010454057 -0.001064383 0.020523900 -0.010535151 -0.001083914 -0.020505726 -0.003605776 0.014478258 0.014590986 0.003620478 0.014594917 -0.014543995 0.010941408 -0.008326450 -0.015563075 -0.010858109 -0.008351456 0.015574075 -0.004348454 -0.003952084 0.005485765 0.004366541 -0.003962301 -0.005496728 -0.005892959 0.003876061 0.004940858 0.005873943 0.003866231 -0.004947889 -0.003464028 0.005864642 0.005257195 0.006569961 -0.003918532 0.002889731 0.006114235 -0.002917851 0.003516060 0.011191912 0.013000902 0.006246639 -0.006173829 -0.002964542 -0.003557058 -0.011180305 0.013002803 -0.006233447 0.003468680 0.005896414 -0.005280200 -0.006559796 -0.003919660 -0.002885692 0.006602790 -0.005508267 0.002564753 -0.006633207 -0.005529195 -0.002581004 0.006425347 -0.004909880 0.002791859 -0.002996155 0.004991978 0.004584209 -0.006372556 -0.004861969 -0.002741965 0.002996207 0.004984435 -0.004571462 -0.005203361 0.000584196 -0.007471737 0.005252538 0.000634272 0.007490981 0.005145123 -0.004914415 0.001684818 -0.001987676 0.003695287 0.007091735 0.003502197 0.003553791 -0.004136410 -0.003460386 0.003478777 0.004082120 -0.005181370 -0.004954946 -0.001700092 0.001979584 0.003680397 -0.007081338 0.002295911 -0.009476444 0.004213822 -0.002248964 -0.009437352 -0.004184516 0.009148896 0.011803690 0.000913250 -0.004824721 0.003716898 0.001091494 0.002929614 -0.002584743 -0.008152619 -0.002931771 -0.002597028 0.008170431 -0.009187101 0.011827353 -0.000948347 0.004811650 0.003726301 -0.001094206 0.020523900 0.007649330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -814.667237755455 -814.667285598747 -0.000047843291 -814.667285370638 0.000000228109 -814.668007547536 -0.000722176898 -814.668010727346 -0.000003179810 -814.668010633606 0.000000093741 -814.668010881200 -0.000000247594 -814.668010884758 -0.000000003558 -814.668010885013 -0.000000000254 -814.668010885062 -0.000000000050 -814.668010885108 -0.000000000045 -814.668010885 11 8.101610959374e+02 -5.423149477758e+03 2.032519975372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644847. IVT= 237346 IEndB= 237346 NGot= 939524096 MDV= 289611670 LenX= 289611670 LenY= 289539405 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 -13.969222 -13.969211 -9.916656 -9.916632 -9.904918 -9.904898 -9.887141 -9.887125 -9.877780 -9.877756 -9.876885 -9.876879 -9.874256 -9.874230 -9.868723 -9.867846 -9.867839 -9.864489 -9.860802 -9.860724 -0.810106 -0.809651 -0.770283 -0.706543 -0.695873 -0.671527 -0.664518 -0.664114 -0.601264 -0.599338 -0.587590 -0.582583 -0.580281 -0.575325 -0.523211 -0.517592 -0.502388 -0.484411 -0.479805 -0.441329 -0.413471 -0.410743 -0.408516 -0.405783 -0.381383 -0.380819 -0.378172 -0.377277 -0.375061 -0.371583 -0.357745 -0.357566 -0.350001 -0.343547 -0.342492 -0.335193 -0.334476 -0.330979 -0.323548 -0.319421 -0.315358 -0.308249 -0.297919 -0.297719 -0.292381 -0.291996 -0.285844 -0.280077 -0.263201 -0.259827 -0.257989 -0.253572 -0.252045 -0.223556 -0.220595 -0.216826 -0.154666 -0.154580 0.067138 0.071352 0.083050 0.099406 0.100620 0.106244 0.106355 0.109721 0.114891 0.123165 0.124728 0.125287 0.128463 0.133039 0.137290 0.137765 0.145744 0.149717 0.151724 0.156153 0.158803 0.159658 0.161984 0.165400 0.167424 0.171323 0.172788 0.179077 0.180898 0.186302 0.191714 0.192781 0.195212 0.199257 0.202118 0.209070 0.209623 0.213403 0.217269 0.219278 0.221357 0.225256 0.226640 0.231147 0.235537 0.243373 0.249221 0.254218 0.257800 0.260858 0.266221 0.268529 0.279501 0.286679 0.287996 0.292668 0.294550 0.296859 0.301238 0.307046 0.308532 0.321527 0.324047 0.336487 0.340229 0.340988 0.351285 0.358723 0.360987 0.363279 0.383276 0.386848 0.393151 0.394789 0.414115 0.421076 0.423025 0.428498 0.432113 0.437580 0.437661 0.455307 0.457522 0.472737 0.485182 0.487351 0.491374 0.507967 0.515128 0.524775 0.529361 0.542989 0.548301 0.554177 0.555226 0.571673 0.592518 0.593866 0.611786 0.628471 0.630383 0.641824 0.663922 0.695141 0.710708 0.729133 0.747549 0.777201 0.777385 0.785607 0.805085 0.842260 0.858892 0.861899 0.865558 0.874049 0.888571 0.890889 0.909087 0.915926 0.941200 0.949450 0.961680 0.972161 0.981127 1.016398 1.019233 1.034616 1.037287 1.039442 1.046798 1.048912 1.062554 1.064950 1.075661 1.079772 1.084109 1.094545 1.102404 1.106016 1.110454 1.114213 1.127486 1.135170 1.166718 1.178812 1.188279 1.198306 1.199732 1.206608 1.225362 1.234886 1.241003 1.249083 1.264142 1.299523 1.307094 1.320355 1.326103 1.336205 1.352293 1.424734 1.436769 1.456843 1.505187 1.523440 1.526627 1.556457 1.593804 1.605489 22.471662 22.536685 22.551811 22.588671 22.589282 22.625811 22.628461 22.629715 22.664505 22.665105 22.704897 22.710148 22.718288 22.733367 22.736029 22.739228 22.765421 22.771018 31.514629 31.523869 22.049337 22.049357 15.960177 15.960180 15.958687 15.958687 15.958903 15.959462 15.958507 15.958541 15.956221 15.956324 15.956391 15.956394 15.957445 15.956500 15.956611 15.955712 15.956366 15.956362 1.716247 1.729717 1.263527 1.392748 1.394696 1.391050 1.429119 1.423249 1.385228 1.403666 1.409622 1.454556 1.406297 1.435671 1.336801 1.333723 1.300472 1.297026 1.302500 0.977740 1.291153 1.097672 1.257561 1.119110 1.003608 1.010472 1.013210 1.191995 1.010299 1.002871 1.132351 1.048804 1.201397 1.127190 1.166706 1.050396 1.049287 1.099612 1.120081 1.138401 1.147516 1.124887 1.254304 1.241305 1.278873 1.280471 1.168663 1.162469 1.315259 1.318389 1.278396 1.328500 1.324948 1.432212 1.402504 1.339319 1.713705 1.716833 1.133547 1.128327 1.072337 1.163451 1.122320 1.089504 1.066364 1.176561 1.109656 1.134878 1.127780 1.165704 1.227435 1.128388 1.208234 1.197831 1.078326 0.880671 1.282573 1.011049 1.029392 1.212354 1.057458 1.209567 1.111674 1.222270 1.197986 1.150257 1.271638 1.292829 1.358850 1.257914 1.279975 1.202201 1.248225 1.140195 1.217444 1.255915 1.386552 1.286256 1.337510 1.292846 1.346806 1.530882 1.657985 1.465485 1.430211 1.440619 1.374620 1.564196 1.476601 1.419852 1.711869 1.491000 1.474470 1.475549 1.508884 1.615513 1.483960 1.409083 1.557684 1.649424 1.665732 1.391188 1.695820 1.620953 1.995260 1.776008 1.780783 2.031599 1.710028 1.783146 2.181831 2.156521 2.010213 1.977260 2.292594 2.315317 1.908763 1.902762 1.900655 2.423190 2.053352 1.903323 2.549696 2.394496 2.162851 2.225067 1.923377 2.090941 2.078250 2.323099 2.149555 2.193237 2.284707 2.234143 2.114767 2.193291 2.031839 2.210845 2.177730 2.090864 2.080670 2.370051 2.195788 1.868365 2.196682 1.795344 1.925868 1.707532 2.320596 2.385158 2.833196 2.226450 2.832874 2.592642 2.869733 3.005804 2.850197 2.767792 2.808986 2.989443 2.869079 2.886017 2.920727 2.782111 2.704591 2.829431 2.911147 2.704436 2.887605 2.682513 2.963616 2.749102 2.780006 3.012457 3.019182 2.858748 2.687335 2.917384 2.697356 2.692293 2.728003 2.747382 2.752023 2.790689 2.668600 2.661511 2.918787 2.771445 2.772791 2.937114 2.750375 2.732520 2.792556 2.817442 2.695388 2.863322 2.852731 2.853430 2.909993 2.987537 2.932967 3.126788 3.448517 3.088755 3.167959 3.497225 3.274199 3.320701 57.417789 57.402177 57.402602 57.408092 57.406054 57.413648 57.412330 57.410721 57.390171 57.386556 57.393935 57.377380 57.395323 57.387824 57.405351 57.387702 57.392986 57.390139 80.073178 80.072508 8.101610959374D+02 PT5945.300S 2017-05-13T05:54:32.000+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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.15936 0.83091 0.83828 0.75600 1.04744 1.01466 0.99526 0.25097 0.21532 0.17419 1.15936 0.83091 0.83829 0.75606 1.04744 1.01451 0.99532 0.25100 0.21520 0.17432 1.17431 0.81392 0.72041 0.49454 0.86488 0.86456 0.86615 -0.11949 -0.11617 -0.16260 1.17430 0.81392 0.72042 0.49448 0.86491 0.86458 0.86619 -0.11955 -0.11624 -0.16273 1.17428 0.81405 0.71707 0.59713 0.87256 0.87729 0.88072 0.05197 0.06581 0.09446 1.17428 0.81405 0.71708 0.59708 0.87259 0.87732 0.88075 0.05200 0.06580 0.09446 1.17424 0.81399 0.71572 0.73010 0.88741 0.88526 0.91054 0.16044 0.18715 0.25034 1.17426 0.81407 0.72010 0.65809 0.89629 0.89514 0.88412 0.18652 0.18524 0.17513 1.17423 0.81403 0.72013 0.66178 0.88457 0.89554 0.90866 0.14675 0.14136 0.20507 1.17423 0.81403 0.72014 0.66172 0.88463 0.89558 0.90869 0.14678 0.14143 0.20513 1.17426 0.81407 0.72011 0.65806 0.89629 0.89518 0.88413 0.18644 0.18538 0.17512 1.17427 0.81415 0.72192 0.62910 0.90265 0.88685 0.88383 0.16421 0.17142 0.09687 1.17426 0.81401 0.72110 0.68375 0.89891 0.89571 0.88586 0.18720 0.19765 0.17284 1.17426 0.81401 0.72109 0.68379 0.89888 0.89568 0.88586 0.18719 0.19758 0.17288 1.17432 0.81406 0.73065 0.53866 0.88208 0.87520 0.84875 0.06799 0.07825 0.07642 1.17432 0.81406 0.73066 0.53861 0.88212 0.87529 0.84871 0.06798 0.07833 0.07633 1.17422 0.81421 0.72484 0.68698 0.90227 0.91356 0.90977 0.19798 0.22482 0.20779 1.17422 0.81421 0.72483 0.68701 0.90228 0.91353 0.90975 0.19798 0.22486 0.20780 1.17422 0.81436 0.73414 0.67934 0.92175 0.89525 0.88987 0.20807 0.18788 0.16771 1.17422 0.81436 0.73415 0.67933 0.92178 0.89519 0.88993 0.20807 0.18781 0.16777 0.52496 0.28154 0.52497 0.28149 0.52300 0.26288 0.52300 0.26290 0.51992 0.27980 0.52008 0.27655 0.52236 0.28538 0.51473 0.19820 0.52241 0.28525 0.51473 0.19817 0.51994 0.27971 0.52007 0.27656 0.52131 0.29094 0.52134 0.29087 0.51823 0.27063 0.51838 0.27324 0.51818 0.27075 0.51837 0.27325 0.52596 0.23371 0.52600 0.23360 0.51474 0.27964 0.51501 0.26741 0.51738 0.25261 0.51732 0.25273 0.51478 0.27955 0.51500 0.26743 0.51272 0.24441 0.51269 0.24445 0.52196 0.27042 0.51721 0.25927 0.51896 0.25028 0.51897 0.25025 0.52199 0.27034 0.51721 0.25928 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.282385 -0.282409 0.599509 0.599710 -0.145339 -0.145399 -0.715189 -0.588966 -0.552114 -0.552346 -0.589042 -0.445266 -0.631288 -0.631222 -0.086380 -0.086412 -0.756430 -0.756459 -0.672588 -0.672606 0.193504 0.193537 0.214118 0.214103 0.200286 0.203375 0.192256 0.287075 0.192338 0.287101 0.200345 0.203370 0.187747 0.187789 0.211138 0.208380 0.211072 0.208380 0.240325 0.240393 0.205616 0.217581 0.230015 0.229958 0.205674 0.217569 0.242866 0.242856 0.207623 0.223513 0.230762 0.230782 0.207664 0.223508 0.00000 -9.90490 -9.88714 -9.88712 -9.87778 -9.87776 -9.87689 -9.87688 -9.87426 -9.87423 -9.86872 -9.86785 -9.86784 -9.86449 -9.86080 -9.86072 -0.81011 -0.80965 -0.77028 -0.70654 -0.69587 -0.67153 -0.66452 -0.66411 -0.60126 -0.59934 -0.58759 -0.58258 -0.58028 -0.57532 -0.52321 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0.42302 0.42850 0.43211 0.43758 0.43766 0.45531 0.45752 0.47274 0.48518 0.48735 0.49137 0.50797 0.51513 0.52478 0.52936 0.54299 0.54830 0.55418 0.55523 0.57167 0.59252 0.59387 0.61179 0.62847 0.63038 0.64182 0.66392 0.69514 0.71071 0.72913 0.74755 0.77720 0.77738 0.78561 0.80509 0.84226 0.85889 0.86190 0.86556 0.87405 0.88857 0.89089 0.90909 0.91593 0.94120 0.94945 0.96168 0.97216 0.98113 1.01640 1.01923 1.03462 1.03729 1.03944 1.04680 1.04891 1.06255 1.06495 1.07566 1.07977 1.08411 1.09454 1.10240 1.10602 1.11045 1.11421 1.12749 1.13517 1.16672 1.17881 1.18828 1.19831 1.19973 1.20661 1.22536 1.23489 1.24100 1.24908 1.26414 1.29952 1.30709 1.32035 1.32610 1.33620 1.35229 1.42473 1.43677 1.45684 1.50519 1.52344 1.52663 1.55646 1.59380 1.60549 22.47166 22.53669 22.55181 22.58867 22.58928 22.62581 22.62846 22.62971 22.66450 22.66511 22.70490 22.71015 22.71829 22.73337 22.73603 22.73923 22.76542 22.77102 31.51463 31.52387 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 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-0.00310 -0.01725 -0.00285 0.02363 -0.02711 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.15934 0.83105 0.83133 0.75106 1.06759 0.98649 0.99230 0.28742 0.20214 0.20866 1.15934 0.83105 0.83133 0.75106 1.06827 0.98636 0.99178 0.28816 0.20203 0.20811 1.17436 0.81391 0.71916 0.51671 0.85508 0.85669 0.85646 -0.09533 -0.08431 -0.13400 1.17436 0.81391 0.71915 0.51674 0.85509 0.85669 0.85648 -0.09539 -0.08436 -0.13403 1.17433 0.81408 0.71779 0.60244 0.86236 0.86993 0.87908 0.03949 0.06027 0.07810 1.17433 0.81408 0.71780 0.60241 0.86233 0.87001 0.87904 0.03940 0.06047 0.07789 1.17428 0.81403 0.71412 0.74380 0.87635 0.88113 0.90689 0.13003 0.18594 0.26514 1.17431 0.81410 0.71916 0.66948 0.88739 0.88889 0.87701 0.15796 0.18019 0.17491 1.17429 0.81410 0.71873 0.67484 0.87599 0.88888 0.89495 0.16258 0.15844 0.19501 1.17429 0.81410 0.71871 0.67496 0.87596 0.88904 0.89489 0.16266 0.15849 0.19482 1.17431 0.81410 0.71916 0.66951 0.88746 0.88880 0.87705 0.15817 0.17989 0.17497 1.17431 0.81419 0.72085 0.64942 0.90104 0.88013 0.87219 0.17423 0.16493 0.09744 1.17432 0.81402 0.72018 0.69957 0.89120 0.87347 0.88653 0.18888 0.11746 0.18630 1.17432 0.81402 0.72018 0.69952 0.89120 0.87350 0.88653 0.18885 0.11756 0.18646 1.17440 0.81410 0.73017 0.56133 0.87825 0.88874 0.80465 0.09191 0.08670 0.02055 1.17440 0.81410 0.73017 0.56127 0.87831 0.88879 0.80455 0.09198 0.08679 0.02046 1.17427 0.81426 0.72398 0.69815 0.89921 0.90649 0.89446 0.20919 0.21006 0.19953 1.17427 0.81426 0.72398 0.69818 0.89913 0.90652 0.89451 0.20899 0.21012 0.19963 1.17428 0.81442 0.73341 0.67970 0.93187 0.85779 0.88533 0.22856 0.14969 0.17559 1.17428 0.81442 0.73341 0.67971 0.93184 0.85796 0.88519 0.22850 0.14987 0.17546 0.51888 0.29477 0.51888 0.29475 0.51539 0.26427 0.51538 0.26425 0.51519 0.29200 0.51515 0.29045 0.51554 0.30777 0.51129 0.23775 0.51555 0.30784 0.51123 0.23742 0.51519 0.29200 0.51515 0.29046 0.51528 0.29621 0.51527 0.29620 0.51261 0.29320 0.51317 0.29415 0.51261 0.29327 0.51316 0.29402 0.51973 0.26752 0.51972 0.26757 0.51017 0.28551 0.51008 0.27538 0.51191 0.27022 0.51191 0.27022 0.51017 0.28552 0.51007 0.27537 0.50575 0.24595 0.50575 0.24586 0.51237 0.29634 0.51293 0.26676 0.51297 0.26509 0.51297 0.26510 0.51237 0.29632 0.51293 0.26676 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.317381 -0.317491 0.521271 0.521353 -0.097878 -0.097758 -0.691701 -0.543403 -0.557818 -0.557921 -0.543405 -0.448739 -0.551921 -0.552124 -0.050779 -0.050806 -0.729602 -0.729575 -0.630665 -0.630656 0.186343 0.186369 0.220347 0.220366 0.192809 0.194399 0.176691 0.250961 0.176611 0.251351 0.192814 0.194387 0.188517 0.188523 0.194191 0.192685 0.194117 0.192818 0.212756 0.212712 0.204318 0.214541 0.217867 0.217872 0.204313 0.214553 0.248292 0.248384 0.191286 0.220309 0.221946 0.221935 0.191310 0.220304 0.00000 -1.01596547e-03 4.68379434e-01 8.16427281e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0026 1.1905 0.0021 1.1905 -115.8014 -125.7557 -127.7269 0.0032 -0.8681 -0.0018 7.2933 -2.6611 -4.6323 0.0032 -0.8681 -0.0018 0.0518 -9.3149 0.0461 0.0070 -4.8934 0.0371 -0.0279 -2.7822 -0.0002 -9.5486 -4591.7095 -2838.6974 -1300.8805 -0.4369 -158.1912 -0.6580 0.0677 -121.1129 0.0560 -1276.4806 -1027.1195 -686.3573 -0.0236 -47.2163 -0.2274 0 -814.6680109 2.326E-9 3.519E-5 5.4223929,-1.978428,-3.4439649,0.0023592,-0.6453966,-0.0013463 C01 [X(C18H34N2)] -0.001016 0.4683794 0.0008164 @ -0.000002929 -0.000104000 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0.000032805 -0.000023370 -0.000029188 -0.000022018 -0.000003134 0.000003677 0.000009873 -0.000017082 -0.000014738 -0.000003266 0.000018419 -0.000015801 0.000002950 0.000019803 -0.000001627 0.000007242 -0.000005250 0.000004614 0.000013250 0.000004214 0.000023322 0.000001860 -0.000036455 0.000025282 -0.000020219 -0.000010872 -0.000023802 -0.000010032 0.000016445 -0.000014202 -0.000017968 0.000019017 0.000010204 -0.000013433 -0.000027932 -0.000006264 -0.000001570 0.000024067 0.000014482 -0.000016287 -0.000037971 0.000030301 -0.000015402 -0.000035041 -0.000001477 -0.000022459 -0.000030265 0.000003613 -0.000024072 0.000037502 -0.000012852 -0.000016241 0.000040621 -0.000025946 -0.000019792 0.000035588 -0.000012234 0.000000568 -0.000032280 0.000006808 0.000011693 0.000032117 -0.000024040 -0.000014135 -0.000018110 -0.000018360 0.000002620 -0.000014455 -0.000025032 -0.000004184 -0.000006495 0.000022647 -0.000003322 0.000007747 0.000025327 -0.000008235 0.000019509 0.000018483 0.000002811 0.000011189 244.2059999999999 AuxInfo=1/0/N:17,18,19,20,12,13,14,8,9,10,11,7,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)/rA:54NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s4;s1s13;s2s14;s15;s16;s1;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s1;s2;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000048382 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C18H34N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:17,18,19,20,12,13,14,8,9,10,11,7,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)/rA:54NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s4;s1s13;s2s14;s15;s16;s1;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s1;s2;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20228.inp" -scrdir="/scratch/" chk=000048382-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000048382 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000406 0.000094 0.092970 0.023561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.608833e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1765.8003097474 268 616 268 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C18H34N2 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 0 244.2059999999999 AuxInfo=1/0/N:17,18,19,20,12,13,14,8,9,10,11,7,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)/rA:54NNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s3;s4;s1s13;s2s14;s15;s16;s1;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s1;s2;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3840507 0.2426190 0.1923687 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= 17766 NPrTT= 87258 LenC2= 16256 LenP2D= 51145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.21D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 266 266 266 266 266 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -814.163033934863 -814.283499322714 -0.120465387851 -814.654276133369 -0.370776810655 -814.662377120035 -0.008100986665 -814.667645215088 -0.005268095053 -814.667692297369 -0.000047082282 -814.667708053005 -0.000015755636 -814.668100783774 -0.000392730769 -814.668101719948 -0.000000936173 -814.668101728340 -0.000000008392 -814.668101874365 -0.000000146025 -814.668101876527 -0.000000002162 -814.668101876878 -0.000000000350 -814.668101876850 0.000000000027 -814.668101877 14 8.101605236772e+02 -5.423148684771e+03 2.032519749469e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645303. IVT= 237802 IEndB= 237802 NGot= 939524096 MDV= 289611214 LenX= 289611214 LenY= 289538949 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= 36046 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659422969. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.74D+02 2.14D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.56D+01 5.43D-01. 162 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 3.28D-02 1.17D-02. 162 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 6.05D-06 1.70D-04. 63 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 2.11D-10 8.44D-07. 3 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 9.59D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 714 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.897 -0.005 202.415 0.019 0.007 187.037 313.027 0.002 317.263 4.036 0.011 314.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6857.300S 2017-05-13T06:23:23.000+02:00 -13.96921 -13.96920 -9.91665 -9.91662 -9.90492 -9.90490 -9.88715 -9.88714 -9.87779 -9.87777 -9.87688 -9.87688 -9.87425 -9.87423 -9.86873 -9.86786 -9.86785 -9.86451 -9.86081 -9.86073 -0.81010 -0.80965 -0.77030 -0.70654 -0.69587 -0.67153 -0.66452 -0.66411 -0.60126 -0.59934 -0.58759 -0.58258 -0.58028 -0.57532 -0.52321 -0.51759 -0.50239 -0.48441 -0.47981 -0.44135 -0.41347 -0.41074 -0.40851 -0.40578 -0.38139 -0.38082 -0.37818 -0.37728 -0.37506 -0.37158 -0.35774 -0.35757 -0.35000 -0.34355 -0.34250 -0.33519 -0.33448 -0.33098 -0.32355 -0.31942 -0.31536 -0.30825 -0.29792 -0.29772 -0.29238 -0.29199 -0.28584 -0.28008 -0.26320 -0.25982 -0.25799 -0.25357 -0.25205 -0.22356 -0.22060 -0.21683 -0.15466 -0.15457 0.06714 0.07136 0.08303 0.09941 0.10062 0.10624 0.10636 0.10972 0.11489 0.12317 0.12472 0.12529 0.12845 0.13304 0.13729 0.13776 0.14574 0.14970 0.15172 0.15615 0.15881 0.15965 0.16197 0.16540 0.16742 0.17132 0.17279 0.17908 0.18090 0.18630 0.19171 0.19278 0.19521 0.19925 0.20212 0.20907 0.20962 0.21340 0.21726 0.21927 0.22135 0.22526 0.22664 0.23114 0.23553 0.24337 0.24922 0.25422 0.25780 0.26085 0.26621 0.26853 0.27950 0.28668 0.28799 0.29266 0.29455 0.29686 0.30123 0.30704 0.30853 0.32152 0.32404 0.33648 0.34023 0.34098 0.35128 0.35872 0.36098 0.36328 0.38327 0.38684 0.39314 0.39479 0.41410 0.42107 0.42302 0.42849 0.43210 0.43757 0.43765 0.45531 0.45752 0.47271 0.48518 0.48734 0.49138 0.50796 0.51513 0.52476 0.52937 0.54298 0.54829 0.55417 0.55522 0.57166 0.59251 0.59386 0.61177 0.62840 0.63038 0.64181 0.66392 0.69507 0.71072 0.72911 0.74750 0.77720 0.77738 0.78560 0.80506 0.84226 0.85888 0.86187 0.86555 0.87405 0.88855 0.89088 0.90906 0.91591 0.94119 0.94944 0.96166 0.97213 0.98113 1.01639 1.01923 1.03462 1.03728 1.03944 1.04679 1.04892 1.06254 1.06495 1.07565 1.07978 1.08410 1.09454 1.10240 1.10602 1.11045 1.11422 1.12749 1.13517 1.16671 1.17880 1.18826 1.19830 1.19973 1.20660 1.22536 1.23488 1.24100 1.24908 1.26413 1.29951 1.30710 1.32035 1.32609 1.33620 1.35229 1.42474 1.43677 1.45685 1.50518 1.52343 1.52662 1.55645 1.59380 1.60549 22.47166 22.53669 22.55181 22.58867 22.58928 22.62580 22.62845 22.62971 22.66451 22.66511 22.70489 22.71014 22.71829 22.73336 22.73602 22.73922 22.76541 22.77101 31.51464 31.52388 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.317424 -0.317538 0.520832 0.520878 -0.098075 -0.097949 -0.691525 -0.543295 -0.557691 -0.557776 -0.543281 -0.448629 -0.551982 -0.552183 -0.050555 -0.050568 -0.729626 -0.729602 -0.630692 -0.630683 0.186387 0.186411 0.220368 0.220386 0.192835 0.194432 0.176711 0.250987 0.176630 0.251376 0.192837 0.194421 0.188533 0.188539 0.194212 0.192689 0.194139 0.192821 0.212716 0.212669 0.204315 0.214537 0.217873 0.217878 0.204310 0.214548 0.248290 0.248382 0.191295 0.220316 0.221950 0.221939 0.191320 0.220311 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 N N C C C C C C C C C C C C C C C C C C -0.069135 -0.069156 0.520832 0.520878 0.088313 0.088463 -0.250770 -0.156028 -0.129993 -0.129769 -0.156023 -0.071557 -0.165080 -0.165224 0.162161 0.162101 -0.092901 -0.092867 0.002869 0.002886 0.00000 6.92315462e-04 -4.68333877e-01 9.35340956e-04 2.07896901e+02 -4.83079482e-03 2.02414559e+02 1.92307989e-02 6.84444900e-03 1.87036755e+02 -0.0007 0.0001 0.0004 13.1973 20.4652 20.9863 24.7441 31.6125 70.4060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8731 31.1666 70.3918 79.4864 86.0857 100.4804 110.6484 141.6022 194.9951 199.6905 210.7951 213.5853 225.6296 233.5229 243.8162 255.8275 268.9885 276.7260 284.3873 287.3232 334.9422 356.1784 392.5242 400.6163 405.6775 418.8878 428.1709 437.4595 447.3801 456.3754 509.6092 513.0712 598.8376 604.9771 624.7264 625.9669 653.8550 698.1861 759.5283 792.2655 797.0235 808.0435 843.9119 861.6557 873.0802 879.0987 882.2646 885.4708 889.9535 908.8591 936.4675 952.0352 965.0610 969.1665 971.4234 984.3692 1007.7809 1017.4262 1036.0112 1045.7276 1048.7362 1052.9735 1055.6583 1075.3005 1087.0951 1091.4759 1103.6155 1106.1641 1107.7844 1110.8583 1125.1153 1125.8660 1129.6167 1152.8989 1165.4824 1167.7026 1172.7480 1180.8827 1228.7801 1234.6635 1237.6706 1260.1565 1269.8759 1283.4433 1286.8733 1296.0599 1297.0753 1306.2075 1308.9978 1313.7368 1318.7769 1327.0247 1332.5224 1337.6099 1343.1736 1343.7291 1346.7550 1350.9031 1356.6108 1364.0136 1374.1315 1374.5907 1428.0708 1428.1822 1437.2609 1437.3294 1448.5870 1449.0919 1452.2240 1458.5186 1462.6297 1463.0521 1464.3303 1465.8599 1473.3346 1473.5277 1480.3545 1482.6539 1482.7468 1490.8448 1497.3223 1497.3596 2882.1237 2882.5857 2930.6336 2931.2099 2944.7189 2944.9550 2948.6463 2952.0872 2953.4859 2956.0077 2965.2381 2965.3549 2972.9998 2974.1737 2979.9973 2990.0034 2994.6878 2995.2611 3002.9566 3004.8564 3006.9699 3007.0486 3014.3517 3016.8169 3039.1352 3039.4941 3061.5046 3061.6296 3065.8006 3065.9104 3068.8170 3068.8796 3437.0117 3437.0726 3.6362 3.1130 2.6916 3.0124 2.3925 2.6214 2.1939 2.3654 2.3959 2.4273 1.3123 1.2931 1.2060 1.2838 2.2823 2.1078 2.5235 3.0436 2.0385 2.1750 2.2072 2.3837 1.9901 4.5316 4.5213 1.9299 2.0778 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