Gaussian 09 GINC-KIMIK2020 CBGUSER 000270729 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 376.2757999999997 0 1 AuxInfo=1/0/N:30,28,29,22,23,5,26,27,7,17,18,6,15,16,19,20,24,10,25,21,11,13,8,9,14,12,1,4,2,3/E:(2,3)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.1/rA:52OO1OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s8;s7;s9;s2s8;s11;s4s12s13;s10;s10;s11;s13;s15;s16;s3s19s20;s17;s18s22;s3;s24;s25;s25;s26;s27;s28s29;s5;s5;s6;s6;s7;s7;s15;s16;s17;s18;s19;s20;s22;s23;s1;s24;s24;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27790.inp" -scrdir="/scratch/" chk=000270729.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270729 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 9 45 12 21 24 14 6 7 31 32 8 33 34 10 35 36 9 12 11 15 16 13 17 14 14 18 19 37 20 38 22 39 23 40 21 41 21 42 23 43 44 25 46 47 26 27 28 48 29 49 30 50 30 51 52 1.3632 1.0166 1.2054 1.3771 1.4612 1.2038 1.5346 1.5352 1.1154 1.1089 1.5001 1.1106 1.1161 1.5038 1.1087 1.1107 1.3591 1.4752 1.4785 1.3984 1.41 1.4112 1.3984 1.5586 1.493 1.397 1.4006 1.0896 1.3878 1.0905 1.401 1.093 1.4013 1.0939 1.3983 1.0838 1.4124 1.0878 1.3962 1.0908 1.0904 1.5043 1.1066 1.1053 1.4012 1.4032 1.3977 1.0918 1.3971 1.0878 1.3982 1.089 1.3992 1.0888 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 21 6 6 6 7 7 31 5 5 5 8 8 33 5 5 5 10 10 35 6 6 9 1 1 8 7 7 15 9 9 13 2 2 8 11 11 14 4 4 12 10 10 19 10 10 20 11 11 22 13 13 23 15 15 21 16 16 21 3 3 19 17 17 23 18 18 22 3 3 3 25 25 46 24 24 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 45 24 7 31 32 31 32 32 8 33 34 33 34 34 10 35 36 35 36 36 9 12 12 8 11 11 15 16 16 13 17 17 8 14 14 14 18 18 12 13 13 19 37 37 20 38 38 22 39 39 23 40 40 21 41 41 21 42 42 19 20 20 23 43 43 22 44 44 25 46 47 46 47 47 26 27 27 28 48 48 29 49 49 30 50 50 30 51 51 29 52 52 111.8751 117.7179 111.5474 110.3201 109.9485 109.4958 109.9042 105.4464 112.907 110.6888 109.5901 109.4922 109.3335 104.4848 110.8732 110.2942 109.8653 110.6499 110.1132 104.8849 124.2136 116.15 119.5379 124.5279 111.4468 124.0148 120.6214 119.9256 119.4525 118.3611 121.6796 119.9592 124.891 119.8882 115.2208 119.8875 119.9454 120.1486 121.2559 123.4948 115.2412 121.0173 120.0638 118.9186 120.7205 119.6464 119.6331 119.7418 119.69 120.5681 119.8975 119.5078 120.5942 118.4172 119.6836 121.8992 118.7142 121.871 119.4144 125.861 112.4605 121.6783 120.3323 119.6081 120.0594 120.1195 119.7276 120.1525 105.2982 108.5102 108.2024 111.3418 112.5881 110.6367 120.8451 119.0808 120.065 119.8693 119.5243 120.6031 119.746 120.4722 119.7817 120.1579 119.799 120.0431 120.2374 119.8218 119.9406 119.9231 120.0674 120.0094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 24 24 21 21 21 7 7 7 31 31 31 32 32 32 6 6 6 31 31 31 32 32 32 5 5 33 33 34 34 5 5 35 35 36 36 6 6 12 12 6 6 9 9 1 1 8 8 7 7 16 16 7 7 15 15 9 9 17 17 9 9 13 13 2 2 8 8 11 11 18 18 11 11 14 14 10 10 37 37 10 10 38 38 11 11 39 39 13 13 40 40 15 15 41 41 16 16 42 42 17 17 43 43 3 3 46 46 47 47 24 24 27 27 24 24 26 26 25 25 48 48 25 25 49 49 26 26 50 50 27 27 51 51 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 9 9 21 21 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 23 23 23 23 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 8 11 19 20 25 46 47 8 33 34 8 33 34 8 33 34 10 35 36 10 35 36 10 35 36 9 12 9 12 9 12 15 16 15 16 15 16 1 11 1 11 2 14 2 14 13 17 13 17 19 37 19 37 20 38 20 38 14 18 14 18 22 39 22 39 4 13 4 13 4 12 4 12 23 40 23 40 21 41 21 41 21 42 21 42 23 43 23 43 22 44 22 44 3 20 3 20 3 19 3 19 18 44 18 44 26 27 26 27 26 27 28 48 28 48 29 49 29 49 30 50 30 50 30 51 30 51 29 52 29 52 28 52 28 52 -7.93 173.2098 -1.5665 178.6188 179.1265 59.8214 -60.2671 178.4658 -58.3869 56.3335 -59.6065 63.5408 178.2612 56.2771 179.4244 -65.8552 176.3034 53.3867 -61.7525 53.9011 -69.0156 175.8452 -61.4824 175.6009 60.4617 57.7599 -125.8774 -66.0492 110.3135 -179.9639 -3.6011 -99.235 80.4946 23.4758 -156.7946 138.9659 -41.3044 -3.4079 175.3122 -179.655 -0.935 -17.6636 162.4114 158.8795 -21.0455 -169.385 10.7619 11.748 -168.1052 179.725 -0.4512 -0.006 179.8178 -179.6954 0.3711 0.0374 -179.896 1.6251 -179.9384 -178.5191 -0.0826 179.418 -0.7075 -0.4328 179.4417 33.4587 -147.5456 -146.6122 32.3834 156.0339 -22.9365 -22.3993 158.6302 0.6227 -179.1133 179.055 -0.681 -0.0477 179.8476 -179.8735 0.0218 -0.0138 -179.7873 179.9196 0.1461 0.4099 -179.7268 -179.4634 0.3998 -0.6483 179.5961 179.0849 -0.6708 -179.7264 0.0724 0.3807 -179.8205 179.7815 -0.0421 -0.4394 179.7371 0.1309 179.8855 -179.7317 0.0229 -25.525 155.5762 91.8779 -87.0209 -143.2062 37.8949 -178.9196 1.7427 -0.0315 -179.3692 178.6272 -1.4527 -0.2805 179.6396 0.3062 -179.7166 179.6366 -0.3862 0.3196 -179.8598 -179.601 0.2196 -0.2678 179.8427 179.755 -0.1345 -0.0465 179.8431 -179.8669 0.0227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 312 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 52 52 52 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= 25200 NPrTT= 129982 LenC2= 17134 LenP2D= 52058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 2.92D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00280 0.00314 0.00356 0.00711 0.00754 0.00941 0.01322 0.01446 0.01494 0.01529 0.01563 0.01757 0.01909 0.01992 0.02022 0.02042 0.02067 0.02074 0.02076 0.02087 0.02091 0.02092 0.02095 0.02097 0.02097 0.02102 0.02105 0.02107 0.02108 0.02111 0.02111 0.02116 0.02117 0.02119 0.02131 0.02152 0.02179 0.02518 0.03410 0.03565 0.04083 0.04312 0.04443 0.04815 0.05433 0.05474 0.06429 0.07389 0.08313 0.09273 0.09458 0.11543 0.12183 0.12861 0.13038 0.13961 0.15825 0.15986 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16008 0.16020 0.16103 0.20759 0.21912 0.21997 0.22000 0.22000 0.22019 0.22249 0.22613 0.22945 0.23085 0.23377 0.23875 0.24401 0.24539 0.24860 0.24945 0.24974 0.24992 0.25004 0.25018 0.25083 0.25646 0.26024 0.27376 0.28893 0.29051 0.29685 0.31960 0.32022 0.32156 0.32461 0.32527 0.32560 0.32682 0.32744 0.32901 0.33018 0.33158 0.33689 0.33953 0.34368 0.34467 0.34590 0.34720 0.34755 0.34774 0.34861 0.34929 0.34964 0.35024 0.35036 0.35071 0.35483 0.35831 0.37359 0.40163 0.41102 0.41540 0.41658 0.41699 0.41882 0.44408 0.44606 0.44957 0.45345 0.45390 0.45631 0.45701 0.45754 0.45773 0.45897 0.46095 0.46594 0.48221 0.50624 0.52423 0.52851 0.84348 1.02675 RFO step: Lambda=-8.29927578D-08. 1 2 0.00119655 0.00000093 0.00000053 0.00000008 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 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 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-0.00016 0.00007 -0.00004 0.00003 -0.00009 -0.00011 -0.00012 0.00000 -0.00001 -0.00004 -0.00007 -0.00003 -0.00005 -0.00007 0.00012 0.00007 0.00026 0.00001 -0.00016 0.00012 -0.00005 0.00006 0.00008 0.00007 0.00009 0.00055 0.00037 0.00066 0.00048 0.00055 0.00037 -0.00013 -0.00013 0.00005 0.00005 0.00011 0.00017 -0.00006 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00004 -0.00003 -0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00001 -0.00002 2.63450 1.87335 2.40109 2.65630 2.77729 2.38400 2.93993 2.93402 2.09582 2.08996 2.86631 2.10393 2.08844 2.87519 2.09488 2.09465 2.62083 2.77623 2.78127 2.67253 2.68834 2.69720 2.67574 2.94089 2.82100 2.67356 2.67403 2.07368 2.65629 2.07311 2.66920 2.06517 2.66621 2.06914 2.67582 2.06720 2.67879 2.06807 2.67503 2.06961 2.06890 2.86726 2.10171 2.09707 2.67549 2.67794 2.67055 2.06706 2.66968 2.07439 2.67232 2.07097 2.67232 2.07072 2.07068 1.93232 2.05028 1.95645 1.93964 1.89436 1.90850 1.90700 1.85484 1.97145 1.91658 1.88911 1.95049 1.87822 1.85269 1.96536 1.90533 1.88735 1.91738 1.92408 1.86116 2.13806 2.05820 2.08649 2.13114 1.97949 2.17255 2.12085 2.10613 2.05589 2.07997 2.11677 2.08645 2.13119 2.08290 2.06909 2.10238 2.09231 2.08850 2.09215 2.13536 2.05568 2.12576 2.08332 2.07409 2.11835 2.08563 2.07918 2.09567 2.07957 2.10794 2.10063 2.06143 2.12113 2.08135 2.08353 2.11828 2.09218 2.12025 2.07075 2.17818 2.01217 2.09281 2.10190 2.08824 2.09305 2.08941 2.09709 2.09668 1.89949 1.90043 1.92002 1.92744 1.93009 1.88620 2.11875 2.08192 2.08190 2.09773 2.07763 2.10770 2.10329 2.09231 2.08758 2.10101 2.08890 2.09327 2.09528 2.09164 2.09622 2.08709 2.09872 2.09735 -0.00314 3.13513 0.03075 -3.11899 3.08163 0.97964 -1.08441 3.11289 -0.98024 1.03507 -1.02872 1.16134 -3.10654 1.00494 -3.08819 -1.07288 -3.13405 1.01467 -1.00374 0.99002 -1.14445 3.12033 -1.03343 3.11529 1.09688 1.45631 -1.65320 -0.71533 2.45835 -2.74276 0.43092 -1.80540 1.30850 0.32226 -2.84702 2.36837 -0.80091 0.01076 -3.12714 3.11976 -0.01813 -0.00454 3.13439 -3.11502 0.02390 -3.13418 0.00819 0.00399 -3.13682 3.10929 -0.03856 -0.00539 3.12995 -3.10995 0.03864 0.00496 -3.12963 0.00337 -3.14025 -3.13899 0.00058 3.13984 -0.00150 -0.00097 3.14087 -0.02022 3.12222 3.12397 -0.01678 -3.13743 0.00330 0.00618 -3.13628 0.00039 -3.14082 3.13998 -0.00123 -0.00036 3.13309 -3.13573 -0.00228 0.00120 -3.13496 3.13582 -0.00035 0.00039 -3.14145 -3.14145 -0.00011 -0.00097 3.14113 3.14023 -0.00085 3.13977 0.00668 0.00650 -3.12660 -3.14099 -0.00711 -0.00467 3.12921 0.00058 -3.14152 -3.14076 0.00032 -0.46073 2.71889 1.62452 -1.47906 -2.57170 0.60791 -3.09868 0.05979 0.00490 -3.11982 3.09252 -0.05260 -0.01186 3.12620 0.00488 -3.13593 3.12930 -0.01151 0.00905 3.14105 -3.12902 0.00298 -0.00774 3.14033 3.13307 -0.00205 0.00080 3.13591 -3.13118 0.00394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000011 0.006920 0.001197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.887547e-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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 9 45 12 21 24 14 6 7 31 32 8 33 34 10 35 36 9 12 11 15 16 13 17 14 14 18 19 37 20 38 22 39 23 40 21 41 21 42 23 43 44 25 46 47 26 27 28 48 29 49 30 50 30 51 52 1.3941 0.9913 1.2705 1.4057 1.4697 1.2615 1.5558 1.5526 1.1091 1.1059 1.5168 1.1134 1.1051 1.5215 1.1086 1.1084 1.3868 1.4692 1.4717 1.4142 1.4226 1.4272 1.4159 1.5563 1.4928 1.4148 1.415 1.0973 1.4056 1.097 1.4125 1.0928 1.4109 1.0949 1.416 1.0939 1.4175 1.0944 1.4155 1.0952 1.0948 1.5173 1.1122 1.1097 1.4158 1.4171 1.4132 1.0938 1.4127 1.0977 1.4141 1.0959 1.4141 1.0958 1.0958 -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 = 0.0001|-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 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 9 21 6 6 6 7 7 31 5 5 5 8 8 33 5 5 5 10 10 35 6 6 9 1 1 8 7 7 15 9 9 13 2 2 8 11 11 14 4 4 12 10 10 19 10 10 20 11 11 22 13 13 23 15 15 21 16 16 21 3 3 19 17 17 23 18 18 22 3 3 3 25 25 46 24 24 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 45 24 7 31 32 31 32 32 8 33 34 33 34 34 10 35 36 35 36 36 9 12 12 8 11 11 15 16 16 13 17 17 8 14 14 14 18 18 12 13 13 19 37 37 20 38 38 22 39 39 23 40 40 21 41 41 21 42 42 19 20 20 23 43 43 22 44 44 25 46 47 46 47 47 26 27 27 28 48 48 29 49 49 30 50 50 30 51 51 29 52 52 110.7063 117.4629 112.0902 111.1257 108.5428 109.3557 109.2615 106.2792 112.9472 109.8023 108.2473 111.7603 107.6097 106.1602 112.6074 109.1703 108.1415 109.8547 110.2322 106.6419 122.5081 117.9189 119.5474 122.1046 113.4199 124.4752 121.5176 120.671 117.7928 119.1783 121.2782 119.5435 122.105 119.3456 118.5493 120.4585 119.8829 119.6585 119.8672 122.3544 117.7784 121.7972 119.3701 118.8318 121.3733 119.4957 119.1298 120.0728 119.1536 120.7735 120.357 118.1137 121.5293 119.254 119.3744 121.37 119.8738 121.4815 118.6439 124.8025 115.2889 119.9071 120.4309 119.6441 119.925 119.7128 120.1543 120.1329 108.8294 108.8807 110.0078 110.4395 110.5921 108.0711 121.3959 119.2853 119.2831 120.1914 119.0387 120.7628 120.5104 119.8809 119.6084 120.3794 119.6846 119.9359 120.0504 119.8423 120.105 119.5813 120.2483 120.1694 -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 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 45 45 24 24 21 21 21 7 7 7 31 31 31 32 32 32 6 6 6 31 31 31 32 32 32 5 5 33 33 34 34 5 5 35 35 36 36 6 6 12 12 6 6 9 9 1 1 8 8 7 7 16 16 7 7 15 15 9 9 17 17 9 9 13 13 2 2 8 8 11 11 18 18 11 11 14 14 10 10 37 37 10 10 38 38 11 11 39 39 13 13 40 40 15 15 41 41 16 16 42 42 17 17 43 43 3 3 46 46 47 47 24 24 27 27 24 24 26 26 25 25 48 48 25 25 49 49 26 26 50 50 27 27 51 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 9 9 21 21 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 23 23 23 23 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 8 11 19 20 25 46 47 8 33 34 8 33 34 8 33 34 10 35 36 10 35 36 10 35 36 9 12 9 12 9 12 15 16 15 16 15 16 1 11 1 11 2 14 2 14 13 17 13 17 19 37 19 37 20 38 20 38 14 18 14 18 22 39 22 39 4 13 4 13 4 12 4 12 23 40 23 40 21 41 21 41 21 42 21 42 23 43 23 43 22 44 22 44 3 20 3 20 3 19 3 19 18 44 18 44 26 27 26 27 26 27 28 48 28 48 29 49 29 49 30 50 30 50 30 51 30 51 29 52 29 52 28 52 28 -0.0977 179.6901 1.6755 -178.7807 176.5779 56.1424 -62.1144 178.332 -56.194 59.2858 -58.9655 66.5085 -178.0117 57.5587 -176.9673 -61.4876 -179.5702 58.1353 -57.5212 56.7299 -65.5646 178.7789 -59.2135 178.492 62.8355 83.4043 -94.7468 -41.0061 140.8428 -157.1808 24.6681 -103.2932 75.1042 18.6148 -162.9878 135.8472 -45.7554 0.5948 -179.169 178.7168 -1.0469 -0.2562 179.5945 -178.4639 1.3867 -179.5565 0.4895 0.2254 -179.7286 178.1389 -2.2217 -0.303 179.3365 -178.1746 2.2238 0.281 -179.3206 0.1978 -179.9142 -179.8474 0.0405 179.8899 -0.0895 -0.0639 179.9567 -1.1598 178.878 178.9854 -0.9769 -179.7678 0.1935 0.344 -179.6947 0.0179 -179.9597 179.9068 -0.0708 -0.0211 179.5199 -179.6624 -0.1214 0.0645 -179.618 179.6676 -0.0149 0.0291 -179.9848 -179.9917 -0.0056 -0.053 179.9774 179.9239 -0.0458 179.8998 0.3756 0.3683 -179.156 -179.9659 -0.398 -0.2744 179.2935 0.0295 -180.0008 -179.9565 0.0131 -26.4291 155.7596 93.0399 -84.7714 -147.3789 34.8098 -177.5335 3.4332 0.2778 -178.7555 177.182 -3.0237 -0.676 179.1183 0.2798 -179.6758 179.2963 -0.6594 0.5166 179.9669 -179.2783 0.172 -0.4422 179.9272 179.5134 -0.1172 0.0453 179.6761 -179.4036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 376.2757999999997 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0.00301 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 3.2742 -3.6924 4.6752 6.7979 -174.4627 -178.7933 -168.9032 21.5027 -10.0914 5.3471 -0.4096 -4.7402 5.1499 21.5027 -10.0914 5.3471 160.1735 -45.4877 -0.9492 -29.1755 -262.2259 110.9339 92.5529 -11.0260 5.1928 -15.2251 -28751.1667 -2896.8601 -1389.5819 951.9206 -258.2505 622.6817 -42.1850 -328.8504 24.4711 -5717.6551 -5392.5974 -695.4151 315.5890 -223.8131 79.3954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2757999999997 AuxInfo=1/0/N:30,28,29,22,23,5,26,27,7,17,18,6,15,16,19,20,24,10,25,21,11,13,8,9,14,12,1,4,2,3/E:(2,3)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.1/rA:52OO1OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s8;s7;s9;s2s8;s11;s4s12s13;s10;s10;s11;s13;s15;s16;s3s19s20;s17;s18s22;s3;s24;s25;s25;s26;s27;s28s29;s5;s5;s6;s6;s7;s7;s15;s16;s17;s18;s19;s20;s22;s23;s1;s24;s24;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3233692 0.0391718 0.0382679 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= 305 306 307 307 307 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 25200 NPrTT= 129982 LenC2= 16871 LenP2D= 51215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.56D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 302 303 304 305 305 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1302.63066257855 -1302.78707771389 -0.156415135342 -1302.88618683203 -0.099109118138 -1300.80912047405 2.077066357976 -1302.87602513370 -2.066904659653 -1303.00689094081 -0.130865807106 -1303.08997883184 -0.083087891027 -1303.12366810136 -0.033689269522 -1303.12474188081 -0.001073779455 -1303.12530451761 -0.000562636797 -1303.12533199436 -0.000027476749 -1303.12533991755 -0.000007923185 -1303.12511070807 0.000229209478 -1303.12512468108 -0.000013973009 -1303.12512206381 0.000002617270 -1303.12512490023 -0.000002836423 -1303.12512500312 -0.000000102888 -1303.12512500539 -0.000000002273 -1303.12512500574 -0.000000000352 -1303.12512500573 0.000000000013 -1303.12512500570 0.000000000028 -1303.12512501 21 1.298122145071e+03 -7.958588310464e+03 2.896223626131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 939524096 MDV= 939281627 LenX= 939281627 LenY= 939162850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28817664e+00 -1.45270929e+00 1.83935285e+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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.028788654 0.001644132 0.021123351 -0.009334143 0.087978181 -0.015681048 0.008960584 -0.004113833 -0.000839007 -0.031093558 0.015724450 -0.076655630 -0.001962089 0.003112819 -0.001650802 -0.001684911 0.009580277 0.003850616 0.000166258 0.005930964 0.002358778 -0.003016203 0.023602542 -0.011504663 -0.015392970 -0.018502070 -0.006358712 -0.005411466 0.008501065 0.002727527 0.006527734 0.011758959 0.000564574 0.005319724 -0.087538930 0.013780988 0.000180874 0.005181721 -0.004625630 0.028127988 -0.014273851 0.073017790 -0.000952660 -0.000855406 0.004284912 -0.004911451 0.002184990 -0.003974123 0.006656968 -0.005808039 0.009125474 -0.007961222 -0.000711779 -0.008312947 0.002169788 -0.002402711 0.004182127 -0.000364737 -0.000502519 0.000953812 -0.000345857 0.001834948 -0.013337701 0.001336471 -0.008575927 0.007351914 -0.011102612 -0.004441748 -0.006160994 -0.002893834 0.002539969 -0.008018531 -0.002930657 0.002443545 0.010583516 -0.008425315 -0.000476768 -0.006271224 -0.000211875 0.000598222 0.002860942 -0.000383714 -0.002540986 -0.008613785 0.009464715 -0.001490009 0.005677282 0.009120598 -0.003653345 -0.004275301 0.009021843 0.003897712 -0.002684404 -0.000215790 -0.000480638 0.001929227 0.003543461 -0.000301973 0.001511410 -0.000544971 -0.006949736 0.001527124 -0.000908821 -0.002778237 0.000315770 -0.002267691 -0.002973459 -0.001356039 -0.002527419 0.001132580 0.004263870 -0.002282724 0.002340775 -0.002963476 0.000447211 0.000498237 -0.000471192 0.000303287 0.001266511 -0.000867216 0.003994887 -0.002633978 0.004873685 0.002925433 -0.000628355 -0.002807310 -0.000572837 -0.002545463 0.001431638 -0.002613117 -0.002000806 -0.000432633 -0.016990930 -0.010854029 -0.001198518 -0.000304531 -0.001066312 0.004385086 0.002764140 -0.002188073 0.004640835 -0.000509807 0.000645274 0.000070230 -0.000400790 0.002033116 0.005938440 0.000037940 -0.001252697 -0.004463566 0.004247654 -0.000264291 0.002364753 0.004412491 -0.001625025 -0.002171217 0.087978181 0.014978390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1303.15351085203 -1303.15364642845 -0.000135576417 -1303.15364624989 0.000000178558 -1303.15364670595 -0.000000456064 -1303.15379465705 -0.000147951099 -1303.15380273372 -0.000008076668 -1303.15378428526 0.000018448459 -1303.15380476127 -0.000020476010 -1303.15380577762 -0.000001016349 -1303.15380578237 -0.000000004747 -1303.15380578252 -0.000000000152 -1303.15380578262 -0.000000000099 -1303.15380578 12 1.296644217801e+03 -7.883788843299e+03 2.859837449168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 939524096 MDV= 939281627 LenX= 939281627 LenY= 939162850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V -18.832141 -18.794059 -18.774023 -18.761285 -10.008357 -10.002191 -9.992997 -9.965672 -9.963504 -9.952430 -9.941483 -9.936665 -9.934100 -9.933425 -9.933049 -9.932550 -9.920872 -9.919925 -9.912336 -9.910007 -9.909866 -9.909627 -9.909510 -9.909380 -9.907616 -9.907291 -9.906777 -9.906589 -9.904575 -9.903907 -1.012892 -0.972767 -0.971098 -0.944359 -0.816395 -0.784881 -0.777595 -0.768038 -0.736530 -0.715321 -0.713652 -0.700503 -0.680295 -0.676293 -0.670885 -0.645124 -0.636691 -0.616380 -0.579326 -0.566446 -0.563781 -0.558985 -0.551667 -0.544604 -0.530475 -0.517384 -0.506589 -0.496213 -0.482740 -0.467175 -0.465753 -0.437365 -0.429521 -0.428186 -0.427445 -0.422988 -0.415562 -0.411482 -0.407330 -0.405182 -0.396021 -0.392842 -0.388120 -0.378634 -0.377690 -0.374516 -0.373799 -0.373312 -0.371526 -0.361347 -0.354841 -0.348611 -0.344517 -0.341320 -0.334619 -0.326668 -0.323372 -0.322557 -0.318191 -0.313410 -0.307183 -0.305854 -0.302345 -0.296099 -0.281999 -0.272915 -0.268607 -0.253377 -0.234319 -0.229783 -0.227590 -0.222203 -0.219217 -0.201759 -0.191785 -0.148402 -0.084453 -0.053126 -0.043734 -0.040056 -0.037963 -0.027705 -0.016217 0.002489 0.032154 0.049196 0.078587 0.084638 0.087714 0.091919 0.094730 0.096239 0.098641 0.100896 0.108423 0.112279 0.113419 0.116746 0.124580 0.128916 0.130511 0.136794 0.138031 0.143515 0.149120 0.149862 0.151528 0.157757 0.159900 0.162459 0.166070 0.172756 0.180899 0.183933 0.185853 0.189230 0.193095 0.199267 0.205327 0.209392 0.214304 0.216134 0.222430 0.225717 0.237326 0.241195 0.243645 0.245615 0.249668 0.258438 0.260827 0.262204 0.268341 0.273592 0.280726 0.283470 0.284640 0.291601 0.297352 0.300074 0.304493 0.306765 0.307637 0.314553 0.318333 0.323362 0.324049 0.333004 0.335879 0.336813 0.340168 0.344573 0.344951 0.350366 0.352067 0.355935 0.357744 0.360449 0.363528 0.368057 0.372474 0.375961 0.378474 0.384186 0.388440 0.394713 0.396433 0.397307 0.399568 0.402683 0.403382 0.407829 0.411150 0.417213 0.421497 0.424319 0.428531 0.431616 0.433076 0.437698 0.441629 0.454485 0.458718 0.465297 0.475176 0.479459 0.482861 0.489261 0.493791 0.496925 0.500813 0.508450 0.511906 0.523402 0.526121 0.539928 0.547681 0.565381 0.568554 0.578574 0.581755 0.589875 0.598037 0.607886 0.610351 0.613741 0.622547 0.627141 0.630373 0.652273 0.657070 0.664360 0.676378 0.687956 0.694645 0.706223 0.712661 0.726909 0.731046 0.740746 0.754893 0.772061 0.775516 0.810285 0.821112 0.825735 0.832234 0.850556 0.860860 0.867781 0.869337 0.892890 0.896518 0.903172 0.909177 0.909648 0.915331 0.927154 0.942342 0.946487 0.960212 0.966478 0.975033 0.983695 0.989900 1.004739 1.016519 1.034733 1.041510 1.044312 1.053504 1.062518 1.073123 1.082877 1.085863 1.104498 1.111938 1.119295 1.126052 1.140706 1.147444 1.151488 1.164350 1.170571 1.190519 1.194089 1.212160 1.239137 1.245576 1.275109 1.296582 1.309549 1.312638 1.346221 1.357693 1.376310 1.440016 1.467919 1.477707 1.492937 1.645393 1.690983 1.756716 1.812249 22.250718 22.324502 22.341957 22.449854 22.518945 22.523227 22.549167 22.553301 22.556045 22.562070 22.572549 22.580281 22.600030 22.622526 22.636142 22.657439 22.658844 22.672628 22.677301 22.679341 22.687726 22.715711 22.741621 22.769965 22.774234 22.785943 41.480437 41.533117 41.558716 41.567608 29.116178 29.115945 29.116640 29.116814 15.954662 15.953977 15.954224 15.956874 15.957819 15.952460 15.951969 15.955563 15.952821 15.955400 15.954016 15.954138 15.954753 15.956740 15.955422 15.954984 15.954804 15.958061 15.954532 15.956056 15.955983 15.956189 15.954759 15.956951 15.954329 15.954697 2.577137 2.565864 2.522631 2.727587 1.554950 1.496451 1.509084 1.609063 1.456681 1.593382 1.681848 1.602778 1.600462 1.608187 1.669388 1.813656 1.616607 1.629752 1.625636 1.682836 1.662274 1.452908 1.476895 1.444777 1.492372 1.432332 1.574429 1.273866 1.411661 1.542626 1.051385 1.188849 1.353226 1.233799 1.432379 1.416724 1.197799 1.311406 1.286247 1.307295 1.307487 1.535358 1.433522 1.500763 1.479445 1.591337 1.562858 1.588167 1.664341 1.557357 1.955093 1.200531 1.369124 1.275326 1.467635 1.600936 1.480040 1.574428 1.257548 1.443605 1.445660 1.448265 1.445566 1.240730 1.928421 1.553232 1.502838 1.311572 2.477562 1.132878 1.135954 1.218009 1.612797 2.350627 1.688109 1.988717 1.550366 1.665737 1.372887 1.367701 1.423948 1.634099 1.861341 1.546495 1.896512 1.997756 1.259670 1.279255 1.336261 1.519641 1.591419 1.321595 1.653533 1.430159 1.257594 1.401598 1.362309 1.780268 1.288979 1.342278 1.141827 1.268137 1.156517 1.213210 1.515411 1.376995 1.571494 1.373283 1.304549 1.547259 1.426720 1.572728 1.399679 1.473137 1.856885 1.552872 1.433406 1.444675 1.480877 1.412117 1.433312 1.333655 1.333046 1.402706 1.210972 1.504313 1.284147 1.679486 1.292906 1.583816 1.468080 1.462829 1.424720 1.417253 1.330622 1.487484 1.386937 1.485237 1.807418 1.567915 1.469435 1.616022 1.988812 1.810493 1.714488 1.499575 1.696338 1.735664 1.416336 1.395194 1.788079 1.613857 1.718517 1.627079 1.543893 1.991377 1.811092 1.815918 1.698391 1.611284 1.563155 1.540000 1.619941 1.946600 1.822740 1.648419 2.145093 1.706216 1.984128 1.937820 1.735520 1.751991 1.912697 1.711491 2.222216 2.016579 2.024974 1.885329 2.006011 2.357478 2.271883 2.406014 1.816705 1.774637 1.787135 1.746996 2.059535 2.090582 2.456060 2.055332 1.993280 2.276230 2.831856 2.609688 1.688581 1.976550 2.005816 2.146065 2.018894 1.790859 2.142472 2.289852 2.807100 2.160539 2.465799 2.578047 2.431565 3.005813 3.242387 2.276548 1.925595 2.385418 2.559290 1.925497 2.655235 2.745342 2.774769 2.419842 2.484113 2.347530 2.386252 2.368010 2.010859 2.372726 2.709964 2.576316 2.514709 2.704215 2.615615 2.546648 2.705186 2.828471 2.835543 2.768567 2.928624 2.848402 2.877700 2.811869 2.923372 2.858542 2.949490 2.984257 2.937676 2.980331 2.936353 2.806062 2.969361 2.772972 2.856858 3.056890 2.933156 2.944024 2.704957 2.956843 2.967180 2.789573 2.895765 2.842874 2.668346 2.632513 2.836672 2.716288 2.585194 2.808170 2.833841 3.011720 2.787958 2.774776 2.797858 2.740347 2.763268 2.801549 2.730286 2.886606 2.785034 2.823468 2.868082 2.912432 2.895608 2.982381 5.084444 5.109517 5.195954 5.385662 57.414078 57.406334 57.408128 57.410411 57.409077 57.414331 57.412019 57.406258 57.404297 57.412310 57.408550 57.407703 57.399952 57.392927 57.401260 57.388153 57.381394 57.389872 57.396456 57.399240 57.390574 57.397689 57.394255 57.381272 57.381173 57.383100 105.846688 105.843058 105.841188 105.841628 1.296644217801D+03 PT10512.500S 2018-03-16T16:39:55.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85944 0.94738 0.89312 1.05868 1.20690 1.19972 0.26777 0.41390 0.41336 1.13246 0.85919 0.97770 0.83745 1.17317 1.11021 1.11822 0.36931 0.19168 0.35043 1.13229 0.85935 0.94223 0.90626 1.05061 1.24514 1.15348 0.23246 0.41108 0.34572 1.13247 0.85916 0.97964 0.84202 1.02871 1.28637 1.08031 0.31955 0.38070 0.19913 1.17432 0.81415 0.72738 0.62328 0.86263 0.86943 0.91630 0.03976 0.11718 0.22702 1.17420 0.81416 0.71504 0.68208 0.85718 0.91208 0.92547 0.05060 0.17114 0.25577 1.17423 0.81414 0.71977 0.69685 0.87080 0.88952 0.92780 0.06771 0.15769 0.25759 1.17423 0.81390 0.73809 0.40749 0.88331 0.89600 0.86452 0.00864 -0.10259 0.12700 1.17441 0.81364 0.77320 0.36621 0.82919 0.93333 0.78244 0.07294 0.08939 0.12165 1.17433 0.81395 0.75220 0.38388 0.88729 0.80782 0.91321 -0.09308 0.11932 -0.27227 1.17429 0.81373 0.75392 0.44769 0.86975 0.89745 0.86397 -0.05453 -0.01591 -0.01468 1.17450 0.81369 0.78395 0.40711 0.83632 0.88104 0.80352 0.17597 0.08257 0.18824 1.17429 0.81373 0.75166 0.46906 0.88400 0.88567 0.86445 -0.01460 0.01941 -0.08211 1.17453 0.81362 0.78864 0.40103 0.75177 0.90059 0.85498 0.19556 0.19618 0.07436 1.17436 0.81396 0.74888 0.55955 0.89606 0.79934 0.93260 0.13363 0.21524 0.17416 1.17436 0.81401 0.75237 0.53267 0.90341 0.79950 0.92687 0.12221 0.23300 0.11782 1.17434 0.81399 0.75276 0.54974 0.88589 0.87973 0.86440 0.14782 0.08884 0.21583 1.17437 0.81395 0.75586 0.55172 0.87955 0.87711 0.86296 0.16191 0.09037 0.20486 1.17427 0.81410 0.74535 0.51561 0.91166 0.83598 0.91478 0.08985 0.25361 0.11313 1.17432 0.81405 0.74894 0.54985 0.90610 0.80838 0.92718 0.09821 0.20470 0.17112 1.17441 0.81399 0.77764 0.28490 0.78056 0.81742 0.95836 -0.02173 0.13028 -0.08565 1.17440 0.81409 0.75770 0.52484 0.86367 0.90088 0.85066 0.04746 0.17790 0.11374 1.17439 0.81411 0.75646 0.52448 0.88436 0.88790 0.84808 0.16087 0.09481 0.08442 1.17436 0.81406 0.74450 0.67716 0.85944 0.92659 0.82717 0.10614 0.17290 0.11404 1.17435 0.81391 0.75638 0.39458 0.89661 0.79433 0.91592 -0.13822 0.16167 -0.19209 1.17436 0.81399 0.75208 0.55448 0.94180 0.77458 0.91189 0.15700 0.19716 0.10633 1.17435 0.81405 0.75085 0.53623 0.91215 0.79387 0.92779 0.05972 0.24314 0.21695 1.17439 0.81410 0.75600 0.50783 0.91153 0.77604 0.93319 -0.03784 0.22389 0.16593 1.17439 0.81412 0.75604 0.50531 0.92740 0.77722 0.91634 0.12819 0.20754 0.02098 1.17439 0.81414 0.75612 0.51524 0.92750 0.78167 0.91137 0.11336 0.22865 0.02115 0.52610 0.30701 0.51132 0.23337 0.50959 0.25659 0.50326 0.22842 0.51341 0.27569 0.51059 0.26537 0.52022 0.24324 0.51901 0.23999 0.51220 0.20431 0.51198 0.20845 0.52093 0.22509 0.51458 0.22944 0.51729 0.24219 0.51715 0.24148 0.46473 0.18524 0.51313 0.26447 0.51468 0.26087 0.51340 0.21833 0.52050 0.24421 0.51923 0.24938 0.51955 0.25009 0.51938 0.24787 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 O O O O C C C C C C C C C C C C C C C C C C C C C C C 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 -0.392541 -0.119795 -0.278625 -0.108065 -0.371445 -0.557721 -0.576101 0.189402 0.043588 0.513347 0.264310 -0.146918 0.234445 -0.151254 -0.447779 -0.376217 -0.373336 -0.372672 -0.368327 -0.402855 0.369810 -0.225328 -0.229873 -0.416358 0.422557 -0.383666 -0.429092 -0.225053 -0.227534 -0.243592 0.166890 0.255313 0.233821 0.268323 0.210902 0.224042 0.236537 0.241002 0.283492 0.279577 0.253977 0.255985 0.240528 0.241367 0.350025 0.222398 0.224455 0.268263 0.235289 0.231392 0.230356 0.232756 0.00000 -10.00219 -9.99300 -9.96567 -9.96350 -9.95243 -9.94148 -9.93666 -9.93410 -9.93343 -9.93305 -9.93255 -9.92087 -9.91993 -9.91234 -9.91001 -9.90987 -9.90963 -9.90951 -9.90938 -9.90762 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85943 0.94884 0.89692 1.15854 1.20709 1.09205 0.36976 0.41189 0.32004 1.13257 0.85909 0.98133 0.86515 1.12387 1.03517 1.19227 0.36553 0.26853 0.33364 1.13232 0.85935 0.94280 0.91359 1.03350 1.24110 1.15658 0.23823 0.40982 0.35682 1.13258 0.85907 0.98367 0.86524 1.09748 1.21109 1.04083 0.34028 0.37821 0.22872 1.17434 0.81419 0.72716 0.61772 0.83203 0.88551 0.92463 0.02991 0.15789 0.22891 1.17424 0.81418 0.71553 0.70734 0.85670 0.91498 0.90893 0.05722 0.20896 0.23699 1.17426 0.81416 0.72023 0.69409 0.86139 0.89459 0.91831 0.07114 0.17247 0.23576 1.17430 0.81388 0.74038 0.42060 0.86274 0.87181 0.87984 0.10413 -0.05958 -0.04260 1.17448 0.81365 0.77161 0.41090 0.84097 0.90778 0.76475 0.10451 0.12937 0.07293 1.17438 0.81399 0.75236 0.40365 0.88186 0.79884 0.90399 -0.09689 0.12543 -0.26858 1.17432 0.81376 0.75320 0.46036 0.84159 0.87587 0.90069 0.00488 0.00174 -0.16647 1.17457 0.81368 0.78193 0.42408 0.80710 0.80846 0.86981 0.18481 0.13421 0.16392 1.17432 0.81375 0.74975 0.49650 0.85858 0.87242 0.88561 0.04612 0.03752 -0.22573 1.17460 0.81362 0.78674 0.42788 0.79529 0.84724 0.82768 0.22468 0.22782 0.08298 1.17439 0.81399 0.74882 0.57357 0.89142 0.79187 0.92561 0.12652 0.22015 0.18226 1.17439 0.81404 0.75179 0.55067 0.89836 0.79416 0.91915 0.12683 0.23861 0.10496 1.17437 0.81399 0.75341 0.56090 0.84060 0.85549 0.91864 0.15109 0.09521 0.21713 1.17440 0.81396 0.75674 0.57079 0.82664 0.85629 0.92174 0.15189 0.10610 0.19583 1.17431 0.81412 0.74558 0.52855 0.90767 0.82790 0.90372 0.08887 0.26045 0.09609 1.17434 0.81408 0.74811 0.55832 0.89808 0.80481 0.92548 0.08649 0.20893 0.17156 1.17446 0.81403 0.77540 0.31236 0.77027 0.81910 0.94265 -0.02846 0.13257 -0.07222 1.17443 0.81410 0.75827 0.53795 0.82826 0.87779 0.89015 0.11047 0.17224 0.05788 1.17441 0.81413 0.75605 0.54112 0.84780 0.87359 0.88218 0.19000 0.12872 0.02413 1.17437 0.81409 0.74198 0.67907 0.85748 0.91055 0.83508 0.10192 0.16296 0.12935 1.17439 0.81394 0.75505 0.41646 0.88533 0.78860 0.91309 -0.13091 0.16673 -0.19739 1.17439 0.81402 0.75180 0.56640 0.92928 0.77212 0.91019 0.15612 0.20381 0.11248 1.17438 0.81407 0.75024 0.55071 0.90003 0.79160 0.92273 0.05710 0.24151 0.20929 1.17442 0.81413 0.75596 0.51912 0.89857 0.77316 0.93001 -0.02674 0.22193 0.15755 1.17442 0.81415 0.75565 0.51768 0.91535 0.77500 0.91235 0.12453 0.21042 0.02540 1.17442 0.81417 0.75576 0.52854 0.91711 0.77917 0.90544 0.11804 0.23217 0.01525 0.51479 0.26717 0.51288 0.23520 0.51266 0.28853 0.50639 0.21055 0.51457 0.28534 0.51153 0.26844 0.51694 0.25602 0.51554 0.24523 0.51187 0.20107 0.50947 0.19902 0.51719 0.23639 0.51190 0.23855 0.51484 0.24542 0.51453 0.24291 0.47623 0.14487 0.51066 0.26787 0.51329 0.26572 0.51276 0.22286 0.51621 0.25679 0.51595 0.25719 0.51618 0.25733 0.51586 0.25525 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 O O O O C C C C C C C C C C C C C C C C C C C C C C C 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 -0.396858 -0.157146 -0.284116 -0.137171 -0.392285 -0.595068 -0.556389 0.234508 0.009052 0.510971 0.340054 -0.162568 0.291158 -0.208523 -0.448612 -0.372959 -0.380840 -0.374376 -0.347270 -0.390201 0.359847 -0.221545 -0.232133 -0.406853 0.414705 -0.390604 -0.411664 -0.218125 -0.224937 -0.240083 0.218031 0.251922 0.198808 0.283060 0.200098 0.220030 0.227042 0.239225 0.287058 0.291509 0.246421 0.249548 0.239747 0.242555 0.378897 0.221468 0.220989 0.264379 0.227002 0.226862 0.226489 0.228892 0.00000 4.22763819e-01 -1.50713154e+00 2.46274245e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0746 -3.8307 6.2597 7.4171 -161.6324 -175.3328 -171.0383 17.4229 -15.4908 9.4261 7.7021 -5.9983 -1.7038 17.4229 -15.4908 9.4261 74.7628 -26.8359 31.5199 -73.8526 -256.6503 129.6873 93.9047 -22.0131 12.5262 -28.9376 -29482.1446 -2679.7650 -1767.9602 561.7570 -163.5528 338.8866 -59.7275 -284.5936 33.0886 -5596.8961 -5638.6980 -742.3894 336.2904 -175.6389 72.3802 0 -1303.1538058 8.682E-9 2.142E-5 5.7263268,-4.4595693,-1.2667575,12.9535231,-11.5170084,7.0080649 C01 [X(C26H22O4)] 0.4227638 -1.5071315 2.4627424 @ -0.000035423 0.000037811 0.000010968 0.000018963 0.000062746 -0.000057943 0.000013428 0.000021912 0.000047538 -0.000029104 -0.000000021 -0.000017444 -0.000032269 0.000025360 0.000013902 0.000036886 -0.000042608 0.000019093 0.000044730 -0.000005579 0.000016405 -0.000040136 0.000061536 -0.000071813 0.000040415 -0.000039903 0.000012439 -0.000007994 -0.000010027 -0.000010993 -0.000003599 -0.000049356 0.000038005 -0.000002920 -0.000055906 0.000110788 -0.000025937 0.000003536 -0.000018342 0.000036128 0.000023365 -0.000008760 -0.000011024 0.000012283 0.000020735 -0.000026469 -0.000001381 0.000006213 -0.000008657 -0.000000007 -0.000002477 -0.000003357 -0.000019010 0.000000897 0.000026448 -0.000006039 0.000001842 0.000021179 0.000000844 -0.000025267 -0.000000491 -0.000022557 -0.000009337 0.000005561 -0.000008674 0.000010449 0.000001079 0.000013027 -0.000010877 -0.000037671 -0.000005799 -0.000044398 -0.000001378 -0.000016224 0.000007356 -0.000008297 0.000012059 -0.000002694 -0.000001510 0.000006560 0.000011733 -0.000003321 0.000000440 -0.000010771 0.000002837 0.000000195 0.000001942 0.000006984 -0.000003182 -0.000003036 0.000016010 -0.000001972 -0.000010201 -0.000001226 -0.000003715 -0.000006130 -0.000020625 0.000009455 -0.000008906 0.000012355 0.000006151 0.000001223 -0.000008411 -0.000001790 -0.000004208 -0.000012771 0.000011671 0.000012055 -0.000008917 0.000000935 -0.000003912 0.000000882 0.000000672 0.000000578 0.000000982 0.000004166 -0.000002087 0.000000275 0.000004026 -0.000003291 0.000003391 0.000007158 -0.000004042 -0.000002715 -0.000000138 0.000006145 -0.000001499 -0.000003490 -0.000007370 -0.000003291 -0.000002484 -0.000001232 0.000020460 -0.000021905 -0.000002536 0.000018552 -0.000010823 0.000004977 0.000010344 0.000006594 0.000001671 -0.000002096 0.000000563 -0.000003617 -0.000000782 -0.000002866 0.000001187 0.000000353 0.000001882 -0.000003622 0.000001995 -0.000001110 0.000000117 0.000001649 0.000001618 -0.000002954 376.2757999999997 AuxInfo=1/0/N:30,28,29,22,23,5,26,27,7,17,18,6,15,16,19,20,24,10,25,21,11,13,8,9,14,12,1,4,2,3/E:(2,3)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.1/rA:52OO1OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s8;s7;s9;s2s8;s11;s4s12s13;s10;s10;s11;s13;s15;s16;s3s19s20;s17;s18s22;s3;s24;s25;s25;s26;s27;s28s29;s5;s5;s6;s6;s7;s7;s15;s16;s17;s18;s19;s20;s22;s23;s1;s24;s24;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000270729 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C26H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 376.2757999999997 0 1 AuxInfo=1/0/N:30,28,29,22,23,5,26,27,7,17,18,6,15,16,19,20,24,10,25,21,11,13,8,9,14,12,1,4,2,3/E:(2,3)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.1/rA:52OO1OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s8;s7;s9;s2s8;s11;s4s12s13;s10;s10;s11;s13;s15;s16;s3s19s20;s17;s18s22;s3;s24;s25;s25;s26;s27;s28s29;s5;s5;s6;s6;s7;s7;s15;s16;s17;s18;s19;s20;s22;s23;s1;s24;s24;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28696.inp" -scrdir="/scratch/" chk=000270729-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 000270729 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000117 0.000031 0.082204 0.023921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.251393e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2424.1534126580 344 808 344 105 105 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 52 52 52 1.00e+00 60 F C26H22O4 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 0 376.2757999999997 AuxInfo=1/0/N:30,28,29,22,23,5,26,27,7,17,18,6,15,16,19,20,24,10,25,21,11,13,8,9,14,12,1,4,2,3/E:(2,3)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.1/rA:52OO1OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s8;s7;s9;s2s8;s11;s4s12s13;s10;s10;s11;s13;s15;s16;s3s19s20;s17;s18s22;s3;s24;s25;s25;s26;s27;s28s29;s5;s5;s6;s6;s7;s7;s15;s16;s17;s18;s19;s20;s22;s23;s1;s24;s24;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3233692 0.0391718 0.0382679 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= 25200 NPrTT= 129982 LenC2= 16871 LenP2D= 51215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.56D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 303 304 305 305 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1302.66464574291 -1302.73673213246 -0.072086389551 -1302.46304540924 0.273686723220 -1302.74842334031 -0.285377931068 -1303.08299448529 -0.334571144981 -1303.12698503434 -0.043990549053 -1303.14886212365 -0.021877089302 -1303.15288540305 -0.004023279408 -1303.15345980018 -0.000574397129 -1303.15369261743 -0.000232817244 -1303.15370968128 -0.000017063851 -1303.15371312133 -0.000003440049 -1303.15375428168 -0.000041160355 -1303.15376675473 -0.000012473045 -1303.15374896173 0.000017792993 -1303.15376757030 -0.000018608569 -1303.15376868704 -0.000001116739 -1303.15376869072 -0.000000003674 -1303.15376869084 -0.000000000127 -1303.15376869094 -0.000000000099 -1303.15376869090 0.000000000040 -1303.15376869 21 1.296644426251e+03 -7.883789219490e+03 2.859837611890e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378358 IEndB= 378358 NGot= 939524096 MDV= 939281059 LenX= 939281059 LenY= 939162282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523228 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 540000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.51D-14 1.00D-09 XBig12= 6.82D+02 1.22D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.51D-14 1.00D-09 XBig12= 2.90D+02 2.45D+00. 156 vectors produced by pass 2 Test12= 2.51D-14 1.00D-09 XBig12= 7.78D-01 6.35D-02. 156 vectors produced by pass 3 Test12= 2.51D-14 1.00D-09 XBig12= 5.48D-04 1.32D-03. 114 vectors produced by pass 4 Test12= 2.51D-14 1.00D-09 XBig12= 1.23D-07 2.10D-05. 15 vectors produced by pass 5 Test12= 2.51D-14 1.00D-09 XBig12= 1.45D-11 3.44D-07. 3 vectors produced by pass 6 Test12= 2.51D-14 1.00D-09 XBig12= 4.67D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 756 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.807 -17.767 242.154 -11.279 -23.128 280.491 593.053 -50.758 508.965 -23.990 -138.239 689.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7936.400S 2018-03-16T17:13:12.000+01:00 -18.83214 -18.79406 -18.77402 -18.76129 -10.00835 -10.00219 -9.99300 -9.96567 -9.96350 -9.95243 -9.94148 -9.93666 -9.93410 -9.93342 -9.93305 -9.93255 -9.92087 -9.91992 -9.91233 -9.91001 -9.90987 -9.90963 -9.90951 -9.90938 -9.90761 -9.90729 -9.90678 -9.90659 -9.90458 -9.90390 -1.01289 -0.97277 -0.97110 -0.94436 -0.81639 -0.78488 -0.77759 -0.76803 -0.73653 -0.71532 -0.71365 -0.70050 -0.68029 -0.67629 -0.67088 -0.64512 -0.63669 -0.61638 -0.57932 -0.56644 -0.56378 -0.55898 -0.55167 -0.54460 -0.53047 -0.51738 -0.50659 -0.49621 -0.48274 -0.46717 -0.46575 -0.43736 -0.42952 -0.42818 -0.42744 -0.42299 -0.41556 -0.41148 -0.40733 -0.40518 -0.39602 -0.39284 -0.38812 -0.37863 -0.37769 -0.37452 -0.37380 -0.37331 -0.37153 -0.36135 -0.35484 -0.34861 -0.34452 -0.34132 -0.33462 -0.32667 -0.32337 -0.32256 -0.31819 -0.31341 -0.30718 -0.30585 -0.30234 -0.29610 -0.28200 -0.27292 -0.26861 -0.25338 -0.23432 -0.22978 -0.22759 -0.22220 -0.21922 -0.20176 -0.19178 -0.14840 -0.08445 -0.05313 -0.04373 -0.04006 -0.03796 -0.02771 -0.01622 0.00249 0.03215 0.04920 0.07858 0.08464 0.08773 0.09192 0.09473 0.09624 0.09865 0.10090 0.10842 0.11228 0.11342 0.11675 0.12458 0.12892 0.13051 0.13679 0.13803 0.14351 0.14912 0.14986 0.15153 0.15776 0.15990 0.16246 0.16607 0.17276 0.18090 0.18393 0.18585 0.18924 0.19309 0.19927 0.20532 0.20939 0.21430 0.21613 0.22243 0.22572 0.23734 0.24120 0.24365 0.24562 0.24967 0.25844 0.26083 0.26221 0.26834 0.27360 0.28073 0.28347 0.28464 0.29161 0.29735 0.30008 0.30450 0.30676 0.30764 0.31455 0.31833 0.32336 0.32405 0.33300 0.33587 0.33681 0.34017 0.34458 0.34495 0.35037 0.35207 0.35593 0.35774 0.36045 0.36353 0.36806 0.37247 0.37596 0.37848 0.38419 0.38844 0.39471 0.39644 0.39731 0.39956 0.40268 0.40340 0.40783 0.41115 0.41721 0.42150 0.42433 0.42854 0.43161 0.43306 0.43770 0.44164 0.45449 0.45873 0.46530 0.47518 0.47946 0.48286 0.48927 0.49380 0.49693 0.50082 0.50846 0.51190 0.52340 0.52614 0.53993 0.54768 0.56539 0.56855 0.57857 0.58175 0.58988 0.59804 0.60790 0.61035 0.61375 0.62255 0.62714 0.63038 0.65230 0.65707 0.66436 0.67638 0.68798 0.69464 0.70621 0.71267 0.72692 0.73105 0.74076 0.75490 0.77206 0.77551 0.81029 0.82111 0.82572 0.83222 0.85056 0.86086 0.86778 0.86935 0.89289 0.89652 0.90318 0.90918 0.90965 0.91534 0.92716 0.94234 0.94649 0.96021 0.96648 0.97504 0.98371 0.98991 1.00474 1.01653 1.03473 1.04151 1.04434 1.05351 1.06252 1.07312 1.08287 1.08587 1.10449 1.11195 1.11931 1.12605 1.14070 1.14743 1.15148 1.16435 1.17056 1.19051 1.19408 1.21215 1.23913 1.24557 1.27510 1.29659 1.30955 1.31264 1.34623 1.35769 1.37631 1.44001 1.46792 1.47771 1.49294 1.64540 1.69099 1.75672 1.81226 22.25072 22.32450 22.34196 22.44986 22.51895 22.52323 22.54917 22.55330 22.55605 22.56207 22.57255 22.58028 22.60003 22.62253 22.63614 22.65744 22.65885 22.67263 22.67730 22.67934 22.68773 22.71571 22.74163 22.76997 22.77424 22.78594 41.48043 41.53312 41.55872 41.56760 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 O O O O C C C C C C C C C C C C C C C C C C C C C C C 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 -0.396833 -0.157134 -0.284139 -0.137169 -0.392265 -0.595097 -0.556415 0.234652 0.008908 0.511026 0.340143 -0.162632 0.291206 -0.208507 -0.448643 -0.372984 -0.380918 -0.374388 -0.347306 -0.390237 0.359901 -0.221537 -0.232130 -0.406746 0.414811 -0.390756 -0.411667 -0.218131 -0.224954 -0.240089 0.218029 0.251904 0.198801 0.283059 0.200104 0.220030 0.227061 0.239231 0.287077 0.291501 0.246415 0.249569 0.239748 0.242545 0.378894 0.221419 0.220962 0.264420 0.227007 0.226863 0.226495 0.228897 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C -0.017939 -0.157134 -0.284139 -0.137169 0.077667 -0.113238 -0.136281 0.234652 0.008908 0.511026 0.340143 -0.162632 0.291206 -0.208507 -0.221582 -0.133753 -0.093841 -0.082888 -0.100891 -0.140668 0.359901 0.018211 0.010415 0.035635 0.414811 -0.126336 -0.184660 0.008732 0.001541 -0.011192 0.00000 4.36828092e-01 1.37726191e+00 -2.53525854e+00 3.95807264e+02 -1.77674142e+01 2.42153819e+02 -1.12786395e+01 -2.31278263e+01 2.80491173e+02 -9.0861 -3.2447 -0.0006 0.0008 0.0010 0.6066 9.9859 10.8035 12.8458 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7850 10.0970 12.6127 21.3478 28.9375 35.9768 51.8759 58.8401 73.0757 95.4514 104.1825 119.7763 129.0422 156.1721 177.2200 200.0703 211.4087 240.7936 250.4336 274.1328 312.2474 330.1341 337.2735 348.0438 361.3441 393.6125 400.6600 402.2801 412.0272 413.7612 417.0511 446.5335 456.4389 478.7857 484.1691 490.0186 510.4233 540.6750 568.5573 602.3502 616.7050 625.6773 634.6840 652.0120 672.6041 682.7792 702.3346 724.2994 731.7582 736.7256 741.5989 766.0855 788.6049 799.8096 809.4258 816.3249 832.3374 841.1558 856.5917 866.2421 869.6684 912.7578 922.0622 927.3346 934.2552 964.8021 977.1830 979.7521 983.3622 989.2986 989.9912 996.4961 1003.3939 1009.9792 1015.6548 1021.0183 1028.0260 1031.7715 1038.5699 1051.8620 1076.4183 1085.1729 1105.8149 1128.6918 1159.7078 1172.4963 1172.7968 1178.1669 1184.9965 1186.3112 1205.4997 1213.0769 1221.6591 1222.2645 1228.4267 1243.2768 1260.1693 1280.3302 1284.8439 1299.7764 1307.8158 1314.3090 1328.6738 1340.5065 1356.1352 1382.7534 1384.4182 1391.5791 1395.3419 1417.9173 1439.0701 1439.9963 1466.8285 1470.3252 1470.5329 1485.4438 1486.7468 1488.0639 1502.5177 1536.1411 1572.4641 1582.2391 1583.6292 1596.2708 1611.7410 1617.2260 1619.1149 1624.9061 2929.2698 2932.3751 2968.4887 2978.5085 2991.9357 3018.0469 3036.2394 3056.8767 3113.0870 3117.1112 3123.0573 3128.0529 3139.3701 3141.7109 3153.1590 3158.8754 3159.8669 3164.2664 3167.3774 3172.4212 3181.6611 3555.1298 6.5711 5.7677 4.4039 3.7075 6.3245 5.4250 10.4528 6.7157 4.3734 3.9278 2.0631 5.1299 4.8337 5.1785 5.5704 4.0348 4.8329 3.6058 4.4570 4.2050 3.1109 4.7031 3.1260 6.2826 10.1415 5.0012 7.0755 2.8442 2.7316 2.3219 3.5857 3.4671 4.2016 3.1701 3.5085 3.2379 4.5916 3.2990 4.5663 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