Gaussian 09 GINC-KIMIK2035 CBGUSER 000259209 EM64L-G09RevD.01 21-Feb-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 340.24369999999976 0 1 AuxInfo=1/0/N:13,12,26,27,9,8,6,14,16,15,17,18,20,19,21,24,25,5,10,11,22,23,7,3,4,1,2/E:(3,4)(8,9,10,11)(12,13,14,15)(16,17)(19,20)(21,22)(24,25)(26,27)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:53OOO1O1C3CC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s7;s8;s9;s10;s11;s10;s11;s14;s15;s16;s17;s1s18s20;s2s19s21;s1s3;s2s4;s24;s25;s6;s6;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16862.inp" -scrdir="/scratch/" chk=000259209.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 000259209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 24 25 26 26 26 27 27 27 22 24 23 25 24 25 6 7 8 9 28 29 10 11 12 30 31 13 32 33 14 16 15 17 34 35 36 37 38 39 18 40 19 41 20 42 21 43 22 44 23 45 22 46 23 47 26 27 48 49 50 51 52 53 1.4016 1.3908 1.4017 1.3908 1.2022 1.2023 1.5061 1.3475 1.508 1.5378 1.1085 1.1102 1.4817 1.4817 1.5285 1.1092 1.1108 1.5261 1.1089 1.1073 1.4025 1.4069 1.4026 1.4068 1.0957 1.0975 1.0957 1.0959 1.0966 1.0957 1.398 1.0897 1.398 1.0898 1.3926 1.0896 1.3926 1.0896 1.3953 1.0925 1.3953 1.0924 1.4049 1.0875 1.4048 1.0875 1.4889 1.4889 1.1029 1.102 1.1019 1.1029 1.102 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 23 6 6 7 5 5 5 9 9 28 5 5 10 5 5 5 12 12 30 6 6 6 13 13 32 7 7 14 7 7 15 8 8 8 34 34 35 9 9 9 37 37 38 10 10 18 11 11 19 10 10 20 11 11 21 14 14 22 15 15 23 16 16 22 17 17 23 1 1 18 2 2 19 1 1 3 2 2 4 24 24 24 48 48 49 25 25 25 51 51 52 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 24 25 7 8 8 9 28 29 28 29 29 10 11 11 12 30 31 30 31 31 13 32 33 32 33 33 14 16 16 15 17 17 34 35 36 35 36 36 37 38 39 38 39 39 18 40 40 19 41 41 20 42 42 21 43 43 22 44 44 23 45 45 22 46 46 23 47 47 18 20 20 19 21 21 3 26 26 4 27 27 48 49 50 49 50 50 51 52 53 52 53 53 124.2681 124.2323 122.2892 115.4977 122.2132 110.8957 110.3295 110.7906 110.0296 109.5168 105.1257 123.1625 123.1852 113.6523 111.0128 110.2084 110.6659 109.9787 109.5339 105.2883 111.6265 109.3475 109.8929 109.8529 109.918 106.0475 120.2219 119.8193 119.955 120.1795 119.8616 119.955 111.7163 111.1078 111.0934 107.5328 107.6868 107.5068 111.1424 111.5676 111.7691 107.3126 107.4334 107.3808 120.6712 119.8369 119.4918 120.6722 119.8188 119.509 120.3624 119.6734 119.9639 120.3614 119.7019 119.9363 118.0668 120.6379 121.295 118.0619 120.6481 121.2896 118.3084 121.7106 119.9803 118.306 121.7042 119.9892 125.3447 112.0108 122.6356 125.3083 112.0375 122.6428 123.6234 106.8153 129.5613 123.6157 106.8226 129.5616 112.6415 110.6479 110.6733 107.6756 107.7185 107.2682 112.6373 110.6498 110.6749 107.6773 107.7163 107.2694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 22 22 25 25 23 23 7 7 7 8 8 8 6 6 8 8 6 6 6 7 7 7 5 5 5 28 28 28 29 29 29 5 5 11 11 5 5 10 10 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 16 16 7 7 14 14 7 7 17 17 7 7 15 15 10 10 40 40 11 11 41 41 10 10 42 42 11 11 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 2 2 2 2 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 22 22 24 24 23 23 25 25 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 26 26 26 26 26 26 27 27 27 27 27 27 18 20 3 26 19 21 4 27 9 28 29 9 28 29 10 11 10 11 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 16 14 16 15 17 15 17 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 18 40 18 40 20 42 20 42 19 41 19 41 21 43 21 43 22 44 22 44 23 45 23 45 22 46 22 46 23 47 23 47 1 20 1 20 2 21 2 21 1 18 1 18 2 19 2 19 48 49 50 48 49 50 51 52 53 51 52 53 -8.4357 172.6293 -0.1937 179.8978 -9.554 171.6514 -0.1779 179.9191 89.3126 -148.5184 -32.5215 -90.7228 31.4462 147.4431 -179.6265 0.4858 0.4112 -179.4765 -90.2029 31.8981 147.9469 89.7618 -148.1373 -32.0885 178.1649 -60.0727 55.9437 55.8212 177.5836 -66.4 -59.2587 62.5037 178.52 82.8573 -97.8489 -97.2453 82.0484 82.122 -98.5982 -97.7754 81.5044 58.3142 -61.7739 178.5884 -63.9203 175.9916 56.3539 -179.1771 60.7348 -58.9029 179.6356 59.9037 -60.3432 58.1656 -61.5663 178.1867 -58.1576 -177.8895 61.8636 179.5274 -0.4025 0.2345 -179.6953 -179.6238 0.1601 -0.3281 179.4557 179.5121 -0.4325 0.2329 -179.7116 -179.6211 0.1745 -0.3397 179.4559 -0.0512 179.7644 179.8789 -0.3056 -0.0439 179.724 179.9008 -0.3313 0.2338 179.9352 -179.5494 0.152 0.2522 179.9671 -179.5429 0.1719 -178.8695 -0.042 1.3162 -179.8563 -178.7151 -0.042 1.5186 -179.8083 178.919 -0.0494 -0.7877 -179.7561 178.7696 -0.0622 -0.9502 -179.7821 -0.1678 -120.748 120.4853 179.931 59.3508 -59.4159 -0.2415 -120.8224 120.4071 179.8632 59.2823 -59.4882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 117048 LenC2= 18361 LenP2D= 55559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.49D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 56 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00047 0.00145 0.00211 0.00300 0.00388 0.00502 0.00746 0.00818 0.01083 0.01416 0.01543 0.01749 0.01830 0.01883 0.01911 0.01959 0.02026 0.02048 0.02066 0.02079 0.02095 0.02104 0.02110 0.02115 0.02121 0.02122 0.02130 0.02165 0.02173 0.02231 0.02323 0.02380 0.03585 0.04010 0.04118 0.04547 0.04661 0.04816 0.05135 0.05423 0.05470 0.05519 0.05538 0.05581 0.05638 0.06576 0.06839 0.07094 0.07830 0.08161 0.09227 0.09423 0.12011 0.12830 0.13051 0.14869 0.15342 0.15607 0.15792 0.15915 0.15963 0.15986 0.15999 0.16001 0.16005 0.16011 0.16013 0.16014 0.16035 0.16052 0.16072 0.16099 0.16135 0.16785 0.17024 0.18238 0.20648 0.21726 0.21984 0.22171 0.22677 0.22951 0.23133 0.23259 0.23807 0.24275 0.24674 0.24831 0.24981 0.25048 0.25109 0.25371 0.26204 0.26383 0.28465 0.29277 0.29831 0.31526 0.31677 0.32333 0.32606 0.32678 0.32718 0.32859 0.33095 0.33217 0.33276 0.33427 0.33458 0.33486 0.33617 0.33690 0.33855 0.33982 0.34059 0.34105 0.34150 0.34153 0.34218 0.34331 0.34354 0.34410 0.34844 0.34857 0.34861 0.34898 0.35045 0.35105 0.35203 0.36395 0.37746 0.38557 0.40469 0.41494 0.41621 0.42168 0.42414 0.43617 0.44959 0.45051 0.45306 0.45404 0.46099 0.46252 0.46544 0.49233 0.51744 0.54535 0.59503 0.63547 0.87087 1.01507 RFO step: Lambda=-2.32648634D-08. 1 2 3 0.00178570 0.00000181 0.00000000 0.00000097 0.00000002 0.00000002 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 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 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 2.70467 2.66677 2.70474 2.66692 2.35824 2.35823 2.88627 2.61300 2.88870 2.94022 2.09806 2.08521 2.83946 2.83995 2.93473 2.09626 2.08324 2.91708 2.09413 2.09251 2.68448 2.69033 2.68426 2.68987 2.08778 2.08884 2.08881 2.08898 2.09018 2.09130 2.66940 2.07038 2.66901 2.07060 2.65782 2.06973 2.65826 2.06990 2.67262 2.05987 2.67250 2.05988 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2.06990 2.67263 2.05986 2.67249 2.05988 2.67114 2.06768 2.67116 2.06775 2.85917 2.85918 2.08592 2.07730 2.08569 2.08568 2.07734 2.08587 2.18715 2.18702 2.13623 2.01063 2.13631 1.97944 1.92837 1.92554 1.88424 1.88533 1.85609 2.14477 2.14232 1.99608 1.97191 1.92490 1.92279 1.89213 1.89106 1.85704 1.95040 1.90364 1.92414 1.91477 1.90758 1.86116 2.12697 2.10330 2.05204 2.12302 2.10690 2.05219 1.96027 1.93545 1.91970 1.88498 1.87756 1.88322 1.94300 1.93823 1.93797 1.88218 1.88178 1.87800 2.13447 2.07695 2.07156 2.13496 2.07728 2.07072 2.11544 2.08271 2.08501 2.11497 2.08310 2.08510 2.06590 2.11072 2.10656 2.06558 2.11130 2.10629 2.08867 2.11845 2.07606 2.08895 2.11814 2.07609 2.19877 1.97493 2.10944 2.19880 1.97493 2.10942 2.17926 1.89761 2.20631 2.17946 1.89782 2.20591 1.92222 1.91194 1.92284 1.91684 1.87193 1.91777 1.92295 1.91185 1.92223 1.91756 1.87210 1.91686 -0.03589 3.11677 0.00849 -3.13393 -0.02286 3.12824 0.00838 -3.13308 2.18156 -1.98341 0.06402 -0.96295 1.15526 -3.08050 -2.97671 0.17168 0.16801 -2.96678 -0.96660 1.15403 -3.08434 2.17207 -1.99049 0.05433 -3.07177 -0.95168 1.08631 1.06863 -3.09446 -1.05647 -0.93182 1.18827 -3.05693 0.89081 -2.29692 -2.25707 0.83839 0.89614 -2.29651 -2.23918 0.85135 1.11256 -0.99837 -3.08007 -1.02646 -3.13740 1.06409 -3.03504 1.13721 -0.94448 -3.13685 1.04884 -1.04002 1.03270 -1.06480 3.12952 -1.00223 -3.09973 1.09460 3.12085 0.00137 0.02409 -3.09538 -3.12826 0.02178 -0.03087 3.11917 3.11231 -0.00634 0.02024 -3.09841 -3.11978 0.02791 -0.02722 3.12046 -0.00241 -3.13858 3.11713 -0.01904 -0.00167 -3.13645 3.11706 -0.01772 0.01610 -3.12689 -3.13395 0.00624 0.01575 -3.12821 -3.13194 0.00729 3.13998 -0.01347 -0.00701 3.12272 3.14106 -0.01073 -0.00732 3.12408 3.13793 0.00677 -0.00230 -3.13345 3.13645 0.00383 -0.00283 -3.13546 -1.03963 3.13348 1.02186 2.10112 -0.00896 -2.12058 -1.02356 -3.13494 1.03821 2.11816 0.00679 -2.10325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.008309 0.001786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.438694e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 24 25 26 26 26 27 27 27 22 24 23 25 24 25 6 7 8 9 28 29 10 11 12 30 31 13 32 33 14 16 15 17 34 35 36 37 38 39 18 40 19 41 20 42 21 43 22 44 23 45 22 46 23 47 26 27 48 49 50 51 52 53 1.4313 1.4112 1.4313 1.4113 1.2479 1.2479 1.5273 1.3827 1.5286 1.5559 1.1102 1.1034 1.5026 1.5028 1.553 1.1093 1.1024 1.5437 1.1082 1.1073 1.4206 1.4237 1.4205 1.4234 1.1048 1.1054 1.1054 1.1054 1.1061 1.1067 1.4126 1.0956 1.4124 1.0957 1.4065 1.0953 1.4067 1.0953 1.4143 1.09 1.4142 1.09 1.4135 1.0942 1.4135 1.0942 1.513 1.513 1.1038 1.0993 1.1037 1.1037 1.0993 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 23 6 6 7 5 5 5 9 9 28 5 5 10 5 5 5 12 12 30 6 6 6 13 13 32 7 7 14 7 7 15 8 8 8 34 34 35 9 9 9 37 37 38 10 10 18 11 11 19 10 10 20 11 11 21 14 14 22 15 15 23 16 16 22 17 17 23 1 1 18 2 2 19 1 1 3 2 2 4 24 24 24 48 48 49 25 25 25 51 51 52 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 24 25 7 8 8 9 28 29 28 29 29 10 11 11 12 30 31 30 31 31 13 32 33 32 33 33 14 16 16 15 17 17 34 35 36 35 36 36 37 38 39 38 39 39 18 40 40 19 41 41 20 42 42 21 43 43 22 44 44 23 45 45 22 46 46 23 47 47 18 20 20 19 21 21 3 26 26 4 27 27 48 49 50 49 50 50 51 52 53 52 53 53 125.3155 125.3065 122.3946 115.2012 122.4039 113.4077 110.4918 110.3286 107.9604 108.0142 106.3504 122.8916 122.7417 114.3657 112.9779 110.2925 110.169 108.4113 108.3487 106.4013 111.7497 109.0675 110.2511 109.7081 109.2932 106.6377 121.8684 120.5076 117.5733 121.639 120.7164 117.5829 112.3135 110.8944 109.9919 108.0023 107.576 107.9003 111.3237 111.0537 111.0376 107.8408 107.8177 107.6023 122.296 119.0016 118.6905 122.3233 119.0183 118.6458 121.206 119.3296 119.4626 121.1786 119.3526 119.4679 118.3675 120.9355 120.6962 118.3492 120.968 120.6817 119.6715 121.3789 118.9496 119.6878 121.3607 118.9514 125.9798 113.155 120.8622 125.9811 113.1557 120.8607 124.8622 108.7265 126.4113 124.8733 108.7355 126.3911 110.1356 109.547 110.1689 109.8302 107.2513 109.8796 110.1816 109.5412 110.1294 109.874 107.2619 109.8248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 22 22 25 25 23 23 7 7 7 8 8 8 6 6 8 8 6 6 6 7 7 7 5 5 5 28 28 28 29 29 29 5 5 11 11 5 5 10 10 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 16 16 7 7 14 14 7 7 17 17 7 7 15 15 10 10 40 40 11 11 41 41 10 10 42 42 11 11 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 2 2 2 2 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 22 22 24 24 23 23 25 25 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 26 26 26 26 26 26 27 27 27 27 27 18 20 3 26 19 21 4 27 9 28 29 9 28 29 10 11 10 11 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 16 14 16 15 17 15 17 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 18 40 18 40 20 42 20 42 19 41 19 41 21 43 21 43 22 44 22 44 23 45 23 45 22 46 22 46 23 47 23 47 1 20 1 20 2 21 2 21 1 18 1 18 2 19 2 19 48 49 50 48 49 50 51 52 53 51 52 -2.0089 178.6254 0.479 -179.5633 -1.4941 179.0783 0.5214 -179.4676 124.8476 -113.7869 3.5322 -55.3077 66.0579 -176.6231 -170.5271 9.8494 9.6393 -169.9842 -55.4429 66.0601 -176.7762 124.4018 -114.0951 3.0685 -175.9821 -54.5124 62.2584 61.2432 -177.2871 -60.5162 -53.3769 68.0928 -175.1363 51.0283 -131.6255 -129.3194 48.0268 51.3856 -131.5403 -128.2673 48.8068 63.765 -57.1828 -176.4562 -58.7941 -179.742 60.9847 -173.8777 65.1745 -54.0989 -179.706 60.1166 -59.5687 59.1953 -60.9821 179.3326 -57.3962 -177.5736 62.7411 178.8054 0.0748 1.3847 -177.3458 -179.2307 1.2523 -1.7732 178.7098 178.3278 -0.3608 1.1657 -177.5229 -178.7558 1.5927 -1.5662 178.7823 -0.1399 -179.8243 178.5945 -1.0899 -0.095 -179.7166 178.5983 -1.0234 0.925 -179.1581 -179.5586 0.3583 0.9027 -179.2346 -179.4462 0.4165 179.9077 -0.7717 -0.407 178.9136 179.9913 -0.6217 -0.3859 179.001 179.7899 0.3879 -0.129 -179.5311 179.6866 0.2261 -0.1795 -179.6399 -59.5393 179.5573 58.5716 120.4176 -0.4858 -121.4715 -58.5247 -179.5078 59.6032 121.4865 0.5034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.24369999999976 AuxInfo=1/0/N:13,12,26,27,9,8,6,14,16,15,17,18,20,19,21,24,25,5,10,11,22,23,7,3,4,1,2/E:(3,4)(8,9,10,11)(12,13,14,15)(16,17)(19,20)(21,22)(24,25)(26,27)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:53OOO1O1C3CC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s7;s8;s9;s10;s11;s10;s11;s14;s15;s16;s17;s1s18s20;s2s19s21;s1s3;s2s4;s24;s25;s6;s6;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2285519 0.0924505 0.0732673 -10.03790 -9.96641 -9.96634 -9.90925 -9.90917 -9.90812 -9.90803 -9.90632 -9.90624 -9.90490 -9.90481 -9.90359 -9.90351 -9.90197 -9.90181 -9.89832 -9.89332 -9.88809 -9.88721 -9.88528 -9.87700 -9.87366 -1.03993 -1.03985 -0.96626 -0.96622 -0.79976 -0.78711 -0.75578 -0.72155 -0.71540 -0.69750 -0.68750 -0.68728 -0.68557 -0.66702 -0.64602 -0.61667 -0.59218 -0.57925 -0.56147 -0.56011 -0.54549 -0.52564 -0.51370 -0.51326 -0.47860 -0.45359 -0.45116 -0.45090 -0.43710 -0.43655 -0.43450 -0.43250 -0.42748 -0.40412 -0.39904 -0.39801 -0.39686 -0.39120 -0.38797 -0.38323 -0.38093 -0.37528 -0.37005 -0.36897 -0.36577 -0.36068 -0.35880 -0.35088 -0.34478 -0.33253 -0.33194 -0.32704 -0.32387 -0.31861 -0.31744 -0.30988 -0.30561 -0.30534 -0.29559 -0.29368 -0.29120 -0.28692 -0.27684 -0.26492 -0.23608 -0.23584 -0.23325 -0.23019 -0.21537 -0.20828 -0.19517 -0.05843 -0.05168 -0.04385 -0.03455 -0.01965 -0.01353 -0.00197 0.06066 0.07387 0.08896 0.09298 0.09568 0.10062 0.10163 0.10362 0.10988 0.11875 0.12056 0.12349 0.12979 0.13295 0.13682 0.13855 0.13877 0.14717 0.15209 0.15355 0.15634 0.16019 0.16174 0.16546 0.16826 0.17539 0.17555 0.17801 0.17907 0.18067 0.18538 0.19004 0.19140 0.19415 0.20211 0.20456 0.20758 0.21879 0.22147 0.23035 0.23404 0.23525 0.24064 0.24137 0.24145 0.24793 0.25340 0.25401 0.25672 0.26742 0.26835 0.27301 0.27548 0.28229 0.28387 0.28828 0.29514 0.29558 0.29754 0.30400 0.30904 0.31103 0.31451 0.32729 0.33154 0.33358 0.33826 0.34352 0.34516 0.35658 0.35870 0.36488 0.36626 0.37315 0.38016 0.38326 0.39126 0.39728 0.39862 0.40425 0.40817 0.41101 0.41919 0.42038 0.42361 0.43310 0.43679 0.44325 0.44949 0.45112 0.45949 0.46624 0.48176 0.48513 0.50199 0.50433 0.51091 0.51670 0.52994 0.53666 0.53701 0.54246 0.55063 0.56245 0.56415 0.56873 0.57643 0.58977 0.59477 0.60495 0.60586 0.60891 0.62539 0.63429 0.63995 0.64815 0.65504 0.66599 0.69042 0.70116 0.71040 0.71343 0.71508 0.72152 0.72577 0.73363 0.76104 0.77190 0.78859 0.79771 0.80326 0.80881 0.82972 0.85172 0.85563 0.86951 0.87676 0.88582 0.89389 0.90263 0.92167 0.92886 0.94380 0.94598 0.95541 0.96946 0.97457 1.00109 1.00461 1.01165 1.01741 1.03348 1.04501 1.05228 1.05271 1.05764 1.07035 1.07485 1.07794 1.08307 1.09599 1.11299 1.12662 1.14208 1.14791 1.15568 1.17246 1.18243 1.20770 1.21115 1.21507 1.22606 1.23088 1.25042 1.26046 1.27083 1.28123 1.30708 1.32449 1.33788 1.36982 1.41508 1.43154 1.48432 1.49281 1.53992 1.64327 1.64943 1.72321 1.73529 22.29759 22.37688 22.37740 22.41477 22.50142 22.55109 22.57669 22.58120 22.58265 22.58591 22.60835 22.61475 22.61549 22.65282 22.66317 22.68257 22.69085 22.71922 22.72441 22.74631 22.79230 22.82456 22.82800 41.50463 41.50507 41.53299 41.53517 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 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-0.02191 0.10840 0.06838 -0.01184 0.05571 -0.05633 0.00461 -0.02876 0.00621 -0.11468 -0.06505 -0.04347 -0.13893 0.04200 0.05909 -0.27487 -0.03769 -0.17114 0.00082 -0.10052 -0.23416 0.05418 -0.07582 -0.06388 -0.16436 -0.12374 0.00595 0.10575 0.06519 -0.09076 -0.05320 -0.15203 -0.02616 -0.08192 -0.07489 0.03923 -0.06398 0.20263 -0.06171 -0.23194 0.10172 0.14481 -0.06857 -0.08558 0.11209 -0.44786 0.03491 0.07293 0.06013 0.33102 -0.08901 0.09200 -0.09693 0.06101 -0.04242 0.06246 0.06354 -0.07664 0.07736 -0.06307 0.15028 0.00623 -0.26506 -0.20444 0.12451 -0.16711 0.14202 0.01209 0.01567 0.00107 -0.19325 -0.19788 -0.13797 -0.09236 -0.79892 -0.89256 -0.24899 -0.06024 0.13610 0.31604 0.15177 -0.02389 0.52773 -0.07607 0.08801 -0.15821 0.45400 0.08973 0.03255 -0.18043 0.18744 0.06173 0.12678 0.05315 1.71710 0.62557 -0.52239 0.09234 -0.21060 -0.65116 -0.32585 0.20033 -0.02676 0.04754 0.57076 -0.37504 -0.83496 -0.01130 -0.08624 0.09044 -0.05751 0.17765 -0.12351 0.02920 0.02714 0.00948 0.01976 -0.00493 0.12559 -0.05942 -0.14190 0.03673 -0.03126 0.10269 -0.11006 -0.00238 0.03644 -0.03478 0.03845 0.17986 -0.18254 -0.01597 -0.09037 0.05872 0.00241 -0.00368 0.00315 -0.00313 -0.00182 -0.00234 0.01543 -0.02140 -0.11806 -0.04453 -0.00257 -0.00063 -0.00100 -0.00257 0.00603 0.00076 -0.00271 0.00135 -0.00221 0.00097 -0.00153 0.00156 0.01633 -0.01582 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.0261 0.5506 -0.0836 0.5576 -146.5212 -147.3389 -160.1741 1.0606 17.8502 -1.4852 4.8235 4.0058 -8.8294 1.0606 17.8502 -1.4852 35.6491 62.9632 -0.7736 0.1233 142.3240 -3.6067 -0.9858 0.7557 -6.1821 28.8592 -11378.9811 -4891.4223 -1221.5012 -8.4099 836.5182 -160.5390 -17.9171 336.5224 17.4311 -2479.2966 -2664.5945 -1086.6651 -75.9155 79.2921 -2.3030 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 AuxInfo=1/0/N:13,12,26,27,9,8,6,14,16,15,17,18,20,19,21,24,25,5,10,11,22,23,7,3,4,1,2/E:(3,4)(8,9,10,11)(12,13,14,15)(16,17)(19,20)(21,22)(24,25)(26,27)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:53OOO1O1C3CC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s7;s8;s9;s10;s11;s10;s11;s14;s15;s16;s17;s1s18s20;s2s19s21;s1s3;s2s4;s24;s25;s6;s6;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2108303 0.0882918 0.0667039 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= 298 299 299 299 299 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 117048 LenC2= 17980 LenP2D= 54123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.48D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 299 300 301 301 301 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1190.76157734293 -1190.76219918876 -0.000621845828 -1191.12338778875 -0.361188599994 -1190.21994455390 0.903443234855 -1191.29051891300 -1.070574359105 -1191.36659406584 -0.076075152833 -1191.37018621418 -0.003592148345 -1191.37028494423 -0.000098730045 -1191.37029847722 -0.000013532994 -1191.37016463375 0.000133843472 -1191.37017380933 -0.000009175581 -1191.37016990013 0.000003909201 -1191.37017437600 -0.000004475872 -1191.37017451510 -0.000000139105 -1191.37017451715 -0.000000002047 -1191.37017451730 -0.000000000146 -1191.37017451732 -0.000000000019 -1191.37017451738 -0.000000000060 -1191.37017452 18 1.186924432356e+03 -7.466212284825e+03 2.743523285731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 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. 1.02513827e-02 2.16640862e-01 -3.28805491e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000533580 0.005864375 0.012428362 0.000236979 0.004089423 -0.013234869 0.004921147 -0.026150795 -0.067025894 -0.007771329 -0.016349327 0.069748275 -0.000223531 -0.014597618 0.001709304 -0.006375986 0.003076870 0.007609099 0.000574339 0.008862237 -0.000854703 0.008844626 -0.000770689 -0.011914889 -0.000213713 0.000109726 -0.004101138 -0.003470285 -0.006648253 -0.002066964 0.002836921 -0.006685799 0.003157429 0.004422928 -0.001955669 0.006001811 -0.003631965 -0.002065475 -0.004075978 -0.000739113 -0.000350387 -0.001998301 0.000745912 -0.000186859 0.002027581 -0.002656237 0.000755533 0.005320092 0.002661053 -0.000300486 -0.005404146 0.003247282 -0.001352227 -0.016271450 -0.003343617 0.001509123 0.016171538 -0.001018321 0.000037278 0.000339008 0.001132620 -0.000152872 -0.000305287 0.001463256 0.002953777 0.008843457 -0.001338191 0.001738871 -0.009111164 0.001942150 0.024619347 0.054553617 0.000626566 0.017160502 -0.057266925 0.016868971 0.013051694 0.005935275 -0.015508964 0.013562947 -0.007974772 0.001613861 -0.001841997 -0.001808921 0.000186469 -0.000596253 -0.003616444 -0.001775781 0.000000110 0.001587149 -0.001432651 -0.000365294 0.003274874 0.000086851 -0.000486361 0.001621939 0.001109177 -0.000737116 0.000254329 -0.005357868 -0.002982365 0.003164178 0.000837015 0.004277648 0.001000385 0.005173778 -0.004336909 0.000889999 -0.002289493 -0.001950630 -0.006085841 -0.003893990 0.003964284 0.002941784 0.001451272 -0.005712256 0.003806819 -0.001533343 -0.002131616 -0.002761713 0.001322355 -0.001756229 0.003045859 -0.002275042 -0.000589983 0.003074282 0.002266807 -0.001269769 -0.002935485 -0.001272620 -0.000277725 0.002819749 0.001218924 -0.000786399 -0.002645390 0.002712550 0.002185995 0.002385685 -0.002494213 0.002078838 -0.002715413 -0.002395238 -0.002677510 -0.002689131 0.000719072 0.000078283 -0.003108570 0.001514126 -0.001242345 -0.002532701 0.002137007 -0.002484081 0.003088761 -0.000747501 0.000570852 0.003057167 -0.001648603 -0.000756418 0.002648282 0.069748275 0.011512566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1191.39475803393 -1191.39477229772 -0.000014263799 -1191.39499475869 -0.000222460967 -1191.39500195137 -0.000007192680 -1191.39499839521 0.000003556162 -1191.39500310861 -0.000004713400 -1191.39500334796 -0.000000239354 -1191.39500335650 -0.000000008537 -1191.39500335674 -0.000000000240 -1191.39500335680 -0.000000000062 -1191.39500335677 0.000000000030 -1191.39500336 11 1.185433201695e+03 -7.354432688296e+03 2.688450432486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 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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0.099755 0.103117 0.105741 0.113155 0.116106 0.122707 0.127980 0.129110 0.133784 0.139721 0.142184 0.143813 0.146928 0.149458 0.151310 0.154875 0.157386 0.162110 0.166142 0.167668 0.169078 0.169286 0.173697 0.179957 0.180211 0.182640 0.186711 0.190424 0.193531 0.197185 0.201123 0.204724 0.209567 0.212192 0.219888 0.224128 0.232406 0.240757 0.241376 0.242688 0.251362 0.257485 0.261115 0.262599 0.266481 0.268338 0.268802 0.275537 0.279303 0.283694 0.284849 0.286093 0.293296 0.299393 0.307074 0.313043 0.318487 0.321909 0.326531 0.327201 0.331549 0.339156 0.345853 0.351203 0.351643 0.357418 0.360424 0.364380 0.369107 0.376383 0.376958 0.383508 0.385448 0.387087 0.390415 0.391566 0.406342 0.412698 0.415488 0.421145 0.425548 0.433036 0.441520 0.444295 0.449068 0.452043 0.460208 0.475633 0.484257 0.487983 0.491973 0.497557 0.507159 0.508560 0.513772 0.527964 0.547737 0.551289 0.554811 0.564118 0.577130 0.580995 0.581484 0.590167 0.604244 0.609098 0.618039 0.622198 0.630343 0.636869 0.639833 0.641882 0.681837 0.687421 0.688873 0.693122 0.699904 0.706382 0.711489 0.731804 0.735029 0.777842 0.793725 0.806076 0.809403 0.810252 0.842371 0.854067 0.857402 0.858366 0.889004 0.898285 0.903479 0.911143 0.912033 0.921523 0.934159 0.942357 0.954238 0.959911 0.962454 0.977741 1.007672 1.011019 1.037360 1.040791 1.045962 1.046232 1.047860 1.048221 1.061801 1.064771 1.082772 1.085914 1.090113 1.092847 1.097344 1.113916 1.127435 1.134471 1.155044 1.159472 1.180277 1.191431 1.211351 1.213808 1.233888 1.249697 1.263370 1.275882 1.280245 1.312139 1.324522 1.340263 1.395290 1.415589 1.445241 1.459024 1.478622 1.480855 1.643539 1.651231 1.706830 1.711502 22.294252 22.364249 22.364946 22.404425 22.501143 22.558942 22.573334 22.575408 22.576677 22.586225 22.601678 22.604215 22.604464 22.642270 22.654013 22.673079 22.676557 22.699923 22.718580 22.726274 22.781029 22.785440 22.797069 41.503449 41.504555 41.517687 41.517746 29.114984 29.114981 29.116858 29.116859 15.958623 15.958623 15.957199 15.957225 15.953496 15.954197 15.954804 15.954805 15.954007 15.954010 15.955999 15.954290 15.954226 15.954035 15.953956 15.953864 15.953887 15.954169 15.956899 15.958646 15.956333 15.957392 15.957571 2.515027 2.515037 2.810814 2.810851 1.499810 1.553882 1.494076 1.526833 1.636845 1.462113 1.494374 1.600160 1.562693 1.666430 1.552230 1.557573 1.686899 1.637168 1.520555 1.522521 1.489209 1.460384 1.512814 1.387392 1.349519 1.305873 1.669085 1.630728 1.440990 1.514714 1.319746 1.411799 1.383487 1.085576 1.352340 1.722925 1.460834 1.448667 1.199697 1.180974 1.212119 1.152630 1.231206 1.253571 1.264870 1.291719 1.227670 1.366984 1.507605 1.259683 1.341681 1.320395 1.456801 1.965629 1.464706 1.417826 1.787373 1.620383 1.351240 1.566149 1.613086 1.387068 1.172527 1.439670 1.844553 1.567180 2.030860 2.061127 1.162300 1.558371 1.425032 1.825386 1.963035 1.365296 1.965707 1.443879 1.894640 1.704934 2.176303 2.262398 1.022566 1.254820 1.699299 1.294446 1.312095 1.579814 1.305025 1.541827 1.285443 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2.380090 2.398008 2.410475 2.221797 2.280410 2.160136 2.481070 2.623911 2.618047 2.249478 2.698693 2.565398 3.038395 3.016294 2.863543 2.894958 2.872150 2.759081 2.791059 2.772325 2.514665 2.896641 2.943515 2.866778 2.832582 2.927041 3.020344 2.983490 2.953496 2.833708 2.669962 2.681303 2.779873 2.825161 2.864369 2.942751 2.657167 2.707575 2.695342 2.741921 2.713624 2.649680 2.774510 2.742322 2.855122 2.626018 2.793715 2.734019 2.714763 2.715656 2.887880 2.792472 2.876481 2.806957 2.838257 2.763046 2.876362 2.948355 2.793799 2.980755 2.930913 2.894030 3.042644 3.069263 4.929595 4.847907 5.349192 5.344017 57.408691 57.404546 57.404872 57.405032 57.413036 57.412105 57.403856 57.408447 57.406617 57.406408 57.401056 57.387502 57.387171 57.384672 57.389701 57.394423 57.385141 57.401693 57.399280 57.400899 57.377405 57.385384 57.405526 105.850283 105.850147 105.842045 105.842003 1.185433201695D+03 PT44289.800S 2018-02-21T10:55:49.000+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 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13230 0.85934 0.94800 0.87600 1.05506 1.19564 1.21022 0.22671 0.41586 0.36027 1.13230 0.85934 0.94800 0.87606 1.06982 1.17239 1.21866 0.24642 0.38639 0.37014 1.13244 0.85924 0.97377 0.83224 1.24681 1.08245 1.08979 0.40892 0.33841 0.23302 1.13244 0.85924 0.97380 0.83221 1.22607 1.10617 1.08671 0.40640 0.36054 0.21334 1.17443 0.81381 0.75349 0.40192 0.89558 0.91811 0.75425 -0.19076 -0.13367 0.19598 1.17424 0.81408 0.71989 0.70704 0.89220 0.91511 0.87827 0.13316 0.19433 0.12293 1.17424 0.81374 0.73928 0.48963 0.88961 0.92553 0.82658 -0.06587 0.00561 0.30546 1.17423 0.81414 0.71961 0.70225 0.89711 0.91199 0.87752 0.15539 0.19158 0.10853 1.17429 0.81423 0.72605 0.60588 0.88129 0.91052 0.86608 0.10652 0.15663 0.12271 1.17432 0.81374 0.75160 0.46207 0.87744 0.82203 0.91602 -0.05505 0.11038 -0.20664 1.17432 0.81374 0.75182 0.46362 0.86515 0.82906 0.92128 -0.02665 0.09091 -0.22282 1.17423 0.81431 0.72747 0.67744 0.92041 0.93036 0.86696 0.22782 0.23836 0.13475 1.17422 0.81434 0.72662 0.67380 0.88789 0.90968 0.92300 0.16324 0.20870 0.23038 1.17436 0.81391 0.74993 0.55966 0.88279 0.81644 0.92800 0.09524 0.21317 0.15884 1.17436 0.81391 0.74995 0.56021 0.86925 0.82156 0.93659 0.11112 0.18705 0.17244 1.17436 0.81394 0.75210 0.54151 0.88825 0.81151 0.92881 0.10072 0.17814 0.17618 1.17436 0.81394 0.75203 0.54248 0.87548 0.81979 0.93336 0.11634 0.18321 0.15633 1.17431 0.81401 0.74864 0.54392 0.90020 0.81283 0.93405 0.08737 0.17396 0.14473 1.17431 0.81401 0.74854 0.54446 0.88737 0.82534 0.93439 0.10544 0.17608 0.12484 1.17433 0.81402 0.74989 0.55064 0.89333 0.82675 0.91935 0.12777 0.21783 0.14687 1.17433 0.81402 0.74978 0.55111 0.88010 0.83049 0.92896 0.13909 0.19906 0.15524 1.17441 0.81399 0.77350 0.31300 0.77002 0.81524 0.96996 0.00617 0.12093 -0.09950 1.17441 0.81399 0.77344 0.31303 0.77952 0.80288 0.97285 0.02949 0.10472 -0.10707 1.17459 0.81400 0.81304 0.20005 0.83312 0.80926 0.82891 0.08343 0.10938 0.07600 1.17459 0.81400 0.81304 0.20004 0.81824 0.80571 0.84730 0.09167 0.11181 0.06581 1.17414 0.81433 0.72705 0.71333 0.90713 0.91114 0.94182 0.18021 0.19258 0.22078 1.17414 0.81433 0.72705 0.71327 0.91341 0.91121 0.93547 0.18671 0.19125 0.21560 0.51372 0.28863 0.51218 0.25885 0.51395 0.28050 0.51213 0.25344 0.51502 0.25960 0.51538 0.28220 0.51537 0.26721 0.51517 0.24281 0.51549 0.26063 0.51539 0.26263 0.51445 0.26406 0.51521 0.27115 0.51824 0.23652 0.51821 0.23617 0.51865 0.23937 0.51870 0.23905 0.50557 0.19466 0.50569 0.19505 0.51482 0.22525 0.51482 0.22524 0.50505 0.22835 0.50357 0.24837 0.50362 0.24783 0.50504 0.22836 0.50358 0.24840 0.50363 0.24781 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.279390 -0.279507 -0.197102 -0.196910 0.416858 -0.551249 -0.103801 -0.552352 -0.364192 0.334076 0.339570 -0.712094 -0.711867 -0.392345 -0.396435 -0.365509 -0.367324 -0.334017 -0.334765 -0.420789 -0.422161 0.342266 0.342735 0.258204 0.257795 -0.782486 -0.782432 0.197647 0.228971 0.205559 0.234426 0.225384 0.202422 0.217422 0.242021 0.223883 0.221982 0.221492 0.213638 0.245234 0.245612 0.241982 0.242253 0.299773 0.299267 0.259933 0.259933 0.266599 0.248058 0.248548 0.266596 0.248021 0.248567 0.00000 -10.04346 -9.97447 -9.97441 -9.91727 -9.91723 -9.91378 -9.91373 -9.91183 -9.91173 -9.91035 -9.90981 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0.16767 0.16908 0.16929 0.17370 0.17996 0.18021 0.18264 0.18671 0.19042 0.19353 0.19719 0.20112 0.20472 0.20957 0.21219 0.21989 0.22413 0.23241 0.24076 0.24138 0.24269 0.25136 0.25748 0.26111 0.26260 0.26648 0.26834 0.26880 0.27554 0.27930 0.28369 0.28485 0.28609 0.29330 0.29939 0.30707 0.31304 0.31849 0.32191 0.32653 0.32720 0.33155 0.33916 0.34585 0.35120 0.35164 0.35742 0.36042 0.36438 0.36911 0.37638 0.37696 0.38351 0.38545 0.38709 0.39042 0.39157 0.40634 0.41270 0.41549 0.42115 0.42555 0.43304 0.44152 0.44429 0.44907 0.45204 0.46021 0.47563 0.48426 0.48798 0.49197 0.49756 0.50716 0.50856 0.51377 0.52796 0.54774 0.55129 0.55481 0.56412 0.57713 0.58099 0.58148 0.59017 0.60424 0.60910 0.61804 0.62220 0.63034 0.63687 0.63983 0.64188 0.68184 0.68742 0.68887 0.69312 0.69990 0.70638 0.71149 0.73180 0.73503 0.77784 0.79373 0.80608 0.80940 0.81025 0.84237 0.85407 0.85740 0.85837 0.88900 0.89828 0.90348 0.91114 0.91203 0.92152 0.93416 0.94236 0.95424 0.95991 0.96245 0.97774 1.00767 1.01102 1.03736 1.04079 1.04596 1.04623 1.04786 1.04822 1.06180 1.06477 1.08277 1.08591 1.09011 1.09285 1.09734 1.11392 1.12744 1.13447 1.15504 1.15947 1.18028 1.19143 1.21135 1.21381 1.23389 1.24970 1.26337 1.27588 1.28025 1.31214 1.32452 1.34026 1.39529 1.41559 1.44524 1.45902 1.47862 1.48085 1.64354 1.65123 1.70683 1.71150 22.29425 22.36425 22.36495 22.40442 22.50114 22.55894 22.57333 22.57541 22.57668 22.58623 22.60168 22.60421 22.60446 22.64227 22.65401 22.67308 22.67656 22.69992 22.71858 22.72627 22.78103 22.78544 22.79707 41.50345 41.50456 41.51769 41.51775 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82105 -18.82097 -18.77145 -18.77138 -10.04354 -10.04346 -9.97447 -9.97441 -9.91727 -9.91723 -9.91378 -9.91373 -9.91183 -9.91173 -9.91035 -9.90981 -9.90966 -9.90950 -9.90938 -9.90872 -9.90868 -9.90845 -9.89289 -9.89211 -9.88987 -9.88433 -9.88095 -1.01916 -1.01911 -0.94932 -0.94923 -0.79400 -0.78214 -0.75040 -0.71860 -0.71040 -0.69428 -0.68592 -0.68308 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 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 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13234 0.85934 0.94726 0.89069 1.02124 1.20603 1.21124 0.19195 0.41733 0.40304 1.13234 0.85934 0.94727 0.89075 1.04156 1.18416 1.21271 0.21441 0.40056 0.39739 1.13254 0.85916 0.97754 0.85726 1.26328 1.07584 1.03810 0.42522 0.29450 0.30517 1.13254 0.85916 0.97754 0.85727 1.23542 1.10131 1.04049 0.41829 0.32926 0.27725 1.17448 0.81384 0.74834 0.48535 0.88407 0.91079 0.74032 -0.14564 -0.16765 0.21684 1.17425 0.81411 0.71848 0.70800 0.88762 0.89874 0.89034 0.14701 0.15668 0.14224 1.17433 0.81380 0.74161 0.48281 0.87210 0.91461 0.81478 -0.08516 -0.05492 0.27957 1.17424 0.81417 0.71825 0.70105 0.89609 0.90178 0.87979 0.17792 0.16577 0.11444 1.17431 0.81425 0.72368 0.62090 0.87855 0.88173 0.88738 0.10887 0.13321 0.16224 1.17436 0.81380 0.74760 0.49946 0.88432 0.86361 0.84641 -0.05514 -0.00827 -0.06009 1.17436 0.81380 0.74763 0.50154 0.87598 0.85335 0.86496 -0.03414 0.02920 -0.12140 1.17426 0.81433 0.72424 0.69761 0.92142 0.89964 0.87770 0.22662 0.20888 0.17014 1.17426 0.81435 0.72459 0.68970 0.87465 0.90873 0.91689 0.15454 0.21399 0.22477 1.17439 0.81391 0.74917 0.58223 0.88552 0.87096 0.85339 0.06967 0.21008 0.18668 1.17439 0.81391 0.74928 0.58228 0.87361 0.85924 0.87706 0.08467 0.18951 0.18716 1.17439 0.81397 0.75176 0.56338 0.90384 0.85681 0.84932 0.12441 0.12562 0.21505 1.17439 0.81396 0.75159 0.56373 0.89374 0.84411 0.87213 0.14172 0.12751 0.19708 1.17434 0.81404 0.74802 0.56017 0.92061 0.84625 0.86343 0.12799 0.09913 0.18941 1.17434 0.81404 0.74786 0.56118 0.91120 0.83862 0.88065 0.15129 0.10062 0.16579 1.17435 0.81406 0.74913 0.56259 0.89098 0.88421 0.85153 0.09022 0.20544 0.17640 1.17435 0.81406 0.74904 0.56296 0.87927 0.87396 0.87338 0.10025 0.20212 0.16969 1.17447 0.81401 0.77240 0.33745 0.76991 0.84894 0.90596 -0.03841 0.04356 0.02641 1.17447 0.81400 0.77232 0.33793 0.78540 0.81580 0.92360 -0.02062 0.06290 -0.01057 1.17471 0.81402 0.81318 0.24018 0.80362 0.84499 0.76773 0.09203 0.07788 0.11366 1.17471 0.81402 0.81318 0.24022 0.78893 0.83734 0.79004 0.10040 0.08565 0.09758 1.17417 0.81432 0.72729 0.71757 0.90401 0.89738 0.94384 0.17765 0.17924 0.21480 1.17417 0.81432 0.72729 0.71757 0.91287 0.89164 0.94074 0.18509 0.17442 0.21215 0.51213 0.28404 0.51428 0.24623 0.51316 0.27232 0.51513 0.23641 0.51366 0.27359 0.51644 0.27841 0.51296 0.26835 0.51042 0.26544 0.51089 0.26790 0.51123 0.26918 0.51080 0.27254 0.51062 0.28124 0.51591 0.23224 0.51581 0.23362 0.51509 0.23245 0.51503 0.23290 0.50674 0.19282 0.50672 0.19259 0.51183 0.23499 0.51182 0.23498 0.50257 0.24535 0.50522 0.24856 0.50264 0.24511 0.50264 0.24529 0.50521 0.24854 0.50258 0.24522 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.280464 -0.280475 -0.228597 -0.228524 0.339269 -0.537472 0.046455 -0.543515 -0.385114 0.293918 0.294735 -0.714826 -0.696470 -0.396005 -0.391108 -0.378538 -0.379970 -0.343387 -0.345585 -0.398903 -0.399080 0.345300 0.344776 0.257997 0.257941 -0.750261 -0.750251 0.203826 0.239493 0.214517 0.248461 0.212747 0.205148 0.218681 0.224137 0.221211 0.219586 0.216656 0.208136 0.251850 0.250577 0.252463 0.252062 0.300445 0.300696 0.253187 0.253201 0.252083 0.246224 0.252246 0.252072 0.246250 0.252198 0.00000 1.96831792e-02 5.39687509e-01 -6.59240696e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0500 1.3717 -0.1676 1.3829 -156.0497 -139.7589 -164.0749 2.0269 15.2619 -2.2455 -2.7552 13.5356 -10.7804 2.0269 15.2619 -2.2455 34.7668 54.1397 -3.9558 -6.6902 167.2651 -7.1557 2.9212 -0.1636 -5.9827 15.1034 -12810.2768 -5731.5625 -1070.4847 132.1615 1293.5827 -132.6029 -12.5680 710.3254 -26.4486 -2588.5955 -2745.0322 -1157.3931 -110.8657 161.7739 31.1526 0 -1191.3950034 5.965E-9 8.996E-6 -2.0484509,10.0634076,-8.0149568,1.5069641,11.3468483,-1.6694953 C01 [X(C23H26O4)] 0.0196832 0.5396875 -0.0659241 @ -0.000008147 0.000011045 0.000003722 -0.000012344 -0.000022677 -0.000028054 0.000003497 0.000001777 -0.000002620 0.000005391 0.000009700 -0.000004982 0.000028058 -0.000010635 -0.000001664 -0.000010624 -0.000025266 -0.000014280 -0.000025106 -0.000002550 -0.000009574 -0.000004215 0.000021473 -0.000016206 -0.000007020 0.000011579 0.000022186 0.000007720 0.000019341 0.000013915 0.000014462 0.000004843 0.000001343 -0.000000435 -0.000019728 0.000008970 0.000001192 0.000003246 0.000002730 -0.000003884 -0.000005262 -0.000006588 -0.000001312 0.000000288 0.000002124 -0.000000071 -0.000010816 -0.000002761 -0.000002638 0.000002062 0.000000242 -0.000000894 0.000000781 -0.000006870 -0.000008652 -0.000006797 -0.000007230 0.000005875 0.000001066 -0.000002046 0.000002454 0.000004344 0.000005034 -0.000006794 -0.000012081 -0.000005492 0.000019594 0.000016841 0.000019741 0.000007285 -0.000007600 -0.000007003 0.000001209 0.000000008 0.000023549 -0.000022202 0.000008612 0.000023204 0.000003386 0.000008139 -0.000005880 -0.000008066 0.000002206 0.000007311 0.000002649 0.000005930 0.000003371 -0.000000209 0.000000499 0.000004215 -0.000002627 0.000002437 -0.000000313 0.000000971 -0.000002072 0.000000726 -0.000001662 0.000001681 0.000000234 0.000001231 0.000001017 -0.000003066 -0.000000825 0.000001700 -0.000001146 -0.000002534 0.000001841 -0.000002408 -0.000003324 -0.000001487 0.000003531 -0.000001987 0.000000041 0.000001653 -0.000001482 0.000001165 0.000003096 -0.000001572 -0.000003166 0.000001513 -0.000001246 0.000000822 0.000000121 0.000002401 -0.000000613 0.000000742 -0.000001584 -0.000001293 -0.000000731 -0.000000896 -0.000002986 -0.000000569 0.000002231 0.000004031 0.000004717 0.000002082 -0.000001476 -0.000002336 0.000000488 0.000000285 0.000001149 0.000007979 -0.000006898 -0.000021872 0.000010133 0.000001155 -0.000010706 0.000011866 -0.000013136 -0.000015499 0.000000313 0.000001811 0.000009055 -0.000000110 0.000004854 0.000005056 -0.000000004 -0.000000083 0.000006645 340.24369999999976 AuxInfo=1/0/N:13,12,26,27,9,8,6,14,16,15,17,18,20,19,21,24,25,5,10,11,22,23,7,3,4,1,2/E:(3,4)(8,9,10,11)(12,13,14,15)(16,17)(19,20)(21,22)(24,25)(26,27)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:53OOO1O1C3CC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s7;s8;s9;s10;s11;s10;s11;s14;s15;s16;s17;s1s18s20;s2s19s21;s1s3;s2s4;s24;s25;s6;s6;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000259209 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C23H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.24369999999976 0 1 AuxInfo=1/0/N:13,12,26,27,9,8,6,14,16,15,17,18,20,19,21,24,25,5,10,11,22,23,7,3,4,1,2/E:(3,4)(8,9,10,11)(12,13,14,15)(16,17)(19,20)(21,22)(24,25)(26,27)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:53OOO1O1C3CC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s7;s8;s9;s10;s11;s10;s11;s14;s15;s16;s17;s1s18s20;s2s19s21;s1s3;s2s4;s24;s25;s6;s6;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29990.inp" -scrdir="/scratch/" chk=000259209-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 000259209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000258 0.000067 0.084099 0.023728 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.111895e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2289.1540359345 322 752 322 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C23H26O4 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 0 340.24369999999976 AuxInfo=1/0/N:13,12,26,27,9,8,6,14,16,15,17,18,20,19,21,24,25,5,10,11,22,23,7,3,4,1,2/E:(3,4)(8,9,10,11)(12,13,14,15)(16,17)(19,20)(21,22)(24,25)(26,27)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:53OOO1O1C3CC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s7;s8;s9;s10;s11;s10;s11;s14;s15;s16;s17;s1s18s20;s2s19s21;s1s3;s2s4;s24;s25;s6;s6;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2108303 0.0882918 0.0667039 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= 23005 NPrTT= 117048 LenC2= 17980 LenP2D= 54123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.48D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 300 301 301 301 301 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1190.80029959107 -1190.68619385139 0.114105739679 -1191.11070507892 -0.424511227529 -1191.12904459794 -0.018339519015 -1191.36871253435 -0.239667936418 -1191.39321641623 -0.024503881872 -1191.39457860348 -0.001362187259 -1191.39492485916 -0.000346255680 -1191.39495338188 -0.000028522713 -1191.39495606752 -0.000002685641 -1191.39494604867 0.000010018848 -1191.39495671162 -0.000010662945 -1191.39495434527 0.000002366342 -1191.39495704318 -0.000002697904 -1191.39495712756 -0.000000084387 -1191.39495712889 -0.000000001327 -1191.39495712919 -0.000000000302 -1191.39495712923 -0.000000000038 -1191.39495712926 -0.000000000031 -1191.39495713 19 1.185433598364e+03 -7.354432925584e+03 2.688450334156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 939524096 MDV= 939310635 LenX= 939310635 LenY= 939206510 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523240 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= 650000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 6.40D+02 1.34D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 2.33D+02 3.10D+00. 159 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 7.54D-01 5.75D-02. 159 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 3.43D-04 1.19D-03. 94 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 4.27D-08 1.16D-05. 10 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 4.30D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 2.74D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 743 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.960 -1.111 298.726 18.165 2.990 191.411 580.857 -9.467 522.926 82.719 3.801 386.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9090.700S 2018-02-21T11:33:53.000+01:00 -18.82105 -18.82097 -18.77145 -18.77137 -10.04354 -10.04347 -9.97447 -9.97441 -9.91727 -9.91722 -9.91378 -9.91373 -9.91181 -9.91174 -9.91035 -9.90980 -9.90968 -9.90951 -9.90936 -9.90872 -9.90867 -9.90845 -9.89288 -9.89211 -9.88987 -9.88432 -9.88095 -1.01916 -1.01911 -0.94932 -0.94924 -0.79400 -0.78213 -0.75040 -0.71860 -0.71040 -0.69428 -0.68592 -0.68308 -0.68187 -0.66732 -0.64637 -0.61459 -0.59105 -0.57950 -0.56402 -0.55298 -0.54832 -0.52723 -0.51477 -0.50888 -0.47590 -0.45196 -0.44770 -0.44736 -0.43534 -0.42830 -0.42787 -0.42763 -0.42452 -0.40449 -0.39770 -0.39698 -0.39630 -0.39408 -0.39143 -0.37977 -0.37937 -0.37470 -0.37060 -0.36688 -0.36658 -0.36551 -0.35692 -0.35038 -0.34209 -0.33367 -0.33055 -0.32624 -0.32359 -0.32115 -0.31531 -0.31163 -0.30491 -0.30368 -0.29898 -0.29409 -0.29157 -0.28904 -0.27923 -0.27242 -0.23595 -0.23472 -0.23402 -0.23220 -0.22966 -0.21706 -0.18500 -0.06892 -0.06595 -0.04780 -0.04276 -0.03694 -0.02880 0.01615 0.05479 0.05717 0.07545 0.08927 0.09129 0.09467 0.09976 0.10311 0.10574 0.11316 0.11611 0.12271 0.12798 0.12910 0.13379 0.13973 0.14219 0.14382 0.14692 0.14946 0.15131 0.15487 0.15738 0.16212 0.16614 0.16767 0.16907 0.16927 0.17370 0.17996 0.18022 0.18264 0.18671 0.19043 0.19354 0.19720 0.20113 0.20473 0.20958 0.21221 0.21989 0.22413 0.23241 0.24075 0.24135 0.24269 0.25137 0.25748 0.26111 0.26260 0.26646 0.26834 0.26879 0.27553 0.27930 0.28370 0.28485 0.28608 0.29329 0.29939 0.30707 0.31304 0.31849 0.32190 0.32655 0.32717 0.33155 0.33916 0.34585 0.35120 0.35164 0.35741 0.36045 0.36438 0.36910 0.37639 0.37698 0.38350 0.38544 0.38711 0.39039 0.39157 0.40634 0.41270 0.41553 0.42114 0.42554 0.43304 0.44156 0.44430 0.44906 0.45203 0.46021 0.47563 0.48428 0.48800 0.49196 0.49756 0.50718 0.50858 0.51380 0.52797 0.54773 0.55130 0.55480 0.56412 0.57713 0.58100 0.58151 0.59016 0.60426 0.60912 0.61804 0.62221 0.63035 0.63688 0.63981 0.64186 0.68180 0.68740 0.68890 0.69312 0.69989 0.70638 0.71147 0.73188 0.73507 0.77788 0.79372 0.80607 0.80940 0.81026 0.84238 0.85409 0.85740 0.85836 0.88901 0.89829 0.90349 0.91113 0.91202 0.92153 0.93414 0.94237 0.95424 0.95992 0.96245 0.97775 1.00767 1.01101 1.03736 1.04080 1.04596 1.04623 1.04785 1.04821 1.06179 1.06476 1.08277 1.08592 1.09011 1.09285 1.09736 1.11392 1.12746 1.13449 1.15510 1.15948 1.18027 1.19143 1.21136 1.21381 1.23388 1.24970 1.26337 1.27589 1.28025 1.31214 1.32451 1.34026 1.39531 1.41559 1.44522 1.45902 1.47862 1.48084 1.64352 1.65122 1.70683 1.71150 22.29425 22.36425 22.36494 22.40443 22.50114 22.55894 22.57333 22.57541 22.57669 22.58622 22.60168 22.60421 22.60446 22.64227 22.65401 22.67308 22.67656 22.69993 22.71858 22.72628 22.78103 22.78544 22.79706 41.50345 41.50456 41.51769 41.51775 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.280424 -0.280448 -0.228581 -0.228460 0.339099 -0.537495 0.046621 -0.543063 -0.385149 0.293897 0.294733 -0.714941 -0.696428 -0.396006 -0.391138 -0.378574 -0.379763 -0.343485 -0.345659 -0.398927 -0.399174 0.345325 0.344887 0.257970 0.257844 -0.750273 -0.750281 0.203803 0.239475 0.214405 0.248369 0.212752 0.205105 0.218676 0.224128 0.221202 0.219579 0.216637 0.208128 0.251854 0.250599 0.252447 0.252010 0.300478 0.300705 0.253219 0.253213 0.252088 0.246229 0.252242 0.252084 0.246255 0.252210 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 O O O O C C C C C C C C C C C C C C C C C C C C C C C -0.280424 -0.280448 -0.228581 -0.228460 0.339099 -0.094217 0.046621 -0.080290 0.032708 0.293897 0.294733 -0.050934 -0.052084 -0.144152 -0.140538 -0.126127 -0.127752 -0.043007 -0.044954 -0.145708 -0.145961 0.345325 0.344887 0.257970 0.257844 0.000286 0.000268 0.00000 -2.58314336e-02 -5.39223343e-01 -6.81276866e-02 3.79960053e+02 -1.11081502e+00 2.98725771e+02 1.81649138e+01 2.99043576e+00 1.91411071e+02 -10.2559 -5.4488 -4.0178 -0.0007 -0.0002 0.0006 19.5070 20.9120 25.6656 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4153 20.8769 24.7368 30.1537 35.4483 42.5635 48.3815 56.1837 67.1458 71.7944 81.0117 85.1380 94.7497 96.3664 112.0469 122.4677 153.5561 178.1196 191.0305 197.6443 212.3931 228.6841 230.5525 254.4655 283.9585 289.3323 322.5367 326.3470 356.2430 361.9393 366.4894 391.1520 401.5835 412.9625 416.2622 493.3804 507.5498 532.4678 538.9120 551.2496 555.5544 557.6048 597.8717 617.9466 627.5687 650.5138 668.0288 679.2729 731.1266 741.4860 745.5392 750.0411 756.5286 794.9826 819.9100 839.3160 844.6580 857.8595 862.6086 878.5522 887.0181 887.1912 891.6492 926.9612 965.7113 968.0078 981.6362 983.3584 987.3853 994.4183 994.8983 1009.0400 1011.5979 1036.6469 1039.1122 1039.3504 1046.9985 1066.2756 1096.6932 1097.4442 1113.4948 1114.4221 1149.1196 1152.3515 1179.1695 1180.1115 1188.1311 1198.4487 1199.8488 1214.4791 1238.0278 1264.8948 1278.4972 1287.8390 1297.4302 1300.0829 1309.5015 1326.8094 1340.9291 1356.3641 1360.9806 1380.7737 1383.1899 1383.3096 1389.9975 1407.5610 1408.1281 1452.1088 1452.3397 1454.0226 1454.1200 1459.5290 1470.6815 1473.2574 1476.8044 1478.1874 1482.6786 1483.5482 1487.1308 1490.7746 1570.5154 1571.1370 1604.4758 1607.0836 1610.9523 1655.2926 1655.8325 2961.8552 2971.6782 2973.5462 2979.6282 2981.1649 3008.0581 3008.2877 3025.3708 3056.8154 3057.1568 3071.1506 3075.4652 3076.8293 3083.9908 3095.9882 3096.3604 3138.4889 3139.3384 3140.5740 3141.2673 3144.5744 3144.6048 3167.4618 3167.7665 3208.1424 3208.7249 7.1659 7.5069 3.3682 4.1416 3.8853 3.7422 2.5593 3.1919 1.8291 2.0451 1.6306 1.7607 1.8753 2.8823 3.4041 6.2229 3.2321 6.0486 1.8269 4.7014 2.4519 2.2663 1.4149 3.8125 3.4258 2.8045 3.8325 3.4001 4.0962 4.5651 4.0359 4.6385 3.7346 3.0261 3.0536 4.1831 3.4959 3.3045 3.5558 3.3969 3.1509 3.2088 3.3768 5.7496 5.6211 6.4590 3.9595 6.1944 4.0982 2.6594 4.6353 1.4120 5.2281 1.3346 2.2114 1.3689 1.2913 1.5415 1.4748 1.7201 6.7652 6.7922 2.4441 2.6114 1.3469 1.3703 1.3405 1.3301 2.0021 1.9546 1.9393 2.8008 2.5194 2.3895 1.6395 1.6384 2.3949 1.7975 1.8128 1.8470 1.3472 1.3582 2.3891 2.3899 3.5514 3.5439 2.9073 1.4126 1.4747 2.5470 1.4608 1.3567 1.2641 2.0818 1.1910 1.2782 1.8143 1.3650 1.4676 6.0041 4.9627 1.2110 1.2355 1.2386 1.2131 3.5592 3.6644 1.0613 1.0613 1.0466 1.0467 1.0755 1.0747 1.0530 1.0441 1.0531 1.1294 2.0818 2.5887 1.0933 7.3494 7.3422 7.8743 6.3969 6.8341 9.5886 9.5760 1.0656 1.0634 1.0392 1.0413 1.0541 1.0367 1.0367 1.0981 1.0935 1.0953 1.1001 1.0998 1.0995 1.0990 1.0974 1.0974 1.0896 1.0900 1.0901 1.0895 1.1011 1.1011 1.0962 1.0963 1.0941 1.0941 0.0016 0.0019 0.0012 0.0022 0.0029 0.0040 0.0035 0.0059 0.0049 0.0062 0.0063 0.0075 0.0099 0.0158 0.0252 0.0550 0.0449 0.1131 0.0393 0.1082 0.0652 0.0698 0.0443 0.1455 0.1627 0.1383 0.2349 0.2134 0.3063 0.3523 0.3194 0.4181 0.3549 0.3041 0.3117 0.6000 0.5306 0.5520 0.6085 0.6082 0.5730 0.5878 0.7112 1.2936 1.3044 1.6104 1.0411 1.6840 1.2907 0.8615 1.5180 0.4680 1.7630 0.4969 0.8759 0.5682 0.5428 0.6684 0.6466 0.7823 3.1361 3.1499 1.1449 1.3221 0.7401 0.7565 0.7610 0.7578 1.1500 1.1388 1.1310 1.6801 1.5190 1.5130 1.0430 1.0428 1.5468 1.2041 1.2846 1.3106 0.9841 0.9938 1.8587 1.8698 2.9094 2.9079 2.4181 1.1954 1.2508 2.2134 1.3192 1.2789 1.2174 2.0343 1.1812 1.2729 1.8331 1.4158 1.5547 6.5080 5.4159 1.3603 1.3927 1.3964 1.3810 4.1547 4.2810 1.3185 1.3190 1.3037 1.3040 1.3499 1.3696 1.3466 1.3417 1.3557 1.4629 2.6996 3.3731 1.4316 10.6804 10.6784 11.9434 9.7341 10.4496 15.4794 15.4691 5.5075 5.5328 5.4137 5.4468 5.5197 5.5269 5.5277 5.9218 6.0201 6.0311 6.1135 6.1290 6.1327 6.1586 6.1974 6.1989 6.3238 6.3296 6.3350 6.3344 6.4149 6.4149 6.4796 6.4815 6.6347 6.6367 0.3113 1.8363 0.7710 2.5037 0.2719 2.4845 0.8555 0.8300 0.6795 0.6996 0.0895 0.3722 0.1014 0.4443 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