Gaussian 09 GINC-KIMIK2069 CBGUSER 000234430 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 308.2448999999998 0 1 AuxInfo=1/0/N:21,16,13,11,25,22,23,24,19,20,10,7,17,18,14,15,12,9,6,4,5,8,3,2,1/E:(7,8)(9,10)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.1/rA:51OO1CCC3C3CC3C3CCC3CC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s5;s4;s2s4s6;s3;s6;s7;s5;s10;s9;s9;s11;s12;s12;s14;s15;s13;s19s20;s17;s18;s23s24;s4;s7;s7;s10;s10;s11;s11;s1;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24564.inp" -scrdir="/scratch/" chk=000234430.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234430 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 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23 23 24 24 25 3 33 8 4 5 9 7 8 26 6 12 8 10 11 27 28 14 15 13 29 30 16 31 32 17 18 21 34 35 19 36 20 37 38 39 40 23 41 24 42 22 43 22 44 45 46 47 48 25 49 25 50 51 1.4319 0.9956 1.2041 1.567 1.542 1.52 1.5311 1.5383 1.1167 1.3482 1.4667 1.5015 1.4883 1.5351 1.1117 1.11 1.4008 1.403 1.5383 1.1098 1.1139 1.525 1.1144 1.1082 1.4047 1.4049 1.5257 1.1078 1.1091 1.398 1.0915 1.397 1.0893 1.0964 1.0972 1.0962 1.3964 1.094 1.397 1.0885 1.3978 1.0889 1.399 1.0889 1.0963 1.0958 1.0962 1.0885 1.3988 1.0886 1.3987 1.0885 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 3 1 1 1 4 4 5 3 3 3 7 7 8 3 3 6 5 5 8 4 4 4 11 11 27 2 2 4 3 3 14 6 6 6 13 13 29 7 7 7 16 16 31 5 5 17 10 10 10 21 21 34 9 9 19 9 9 20 11 11 11 38 38 39 12 12 23 12 12 24 14 14 22 15 15 22 13 13 13 45 45 46 19 19 20 17 17 25 18 18 25 23 23 24 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 33 4 5 9 5 9 9 7 8 26 8 26 26 6 12 12 8 10 10 11 27 28 27 28 28 4 6 6 14 15 15 13 29 30 29 30 30 16 31 32 31 32 32 17 18 18 21 34 35 34 35 35 19 36 36 20 37 37 38 39 40 39 40 40 23 41 41 24 42 42 22 43 43 22 44 44 45 46 47 46 47 47 20 48 48 25 49 49 25 50 50 24 51 51 110.1732 111.8014 105.1362 110.3941 105.0367 112.8791 111.206 115.1649 104.2859 110.3719 109.8876 108.5381 108.3673 111.7403 120.2229 128.034 110.7637 129.538 119.6916 112.1738 108.8314 109.9198 109.7961 110.2858 105.6141 124.9766 126.8513 108.1618 120.1194 120.2868 119.5714 111.7797 110.0575 109.7537 109.8912 109.6048 105.5662 111.5934 109.605 110.1065 109.7615 109.9038 105.7012 120.0064 120.2095 119.784 111.4894 109.6023 109.7005 109.9756 110.0269 105.8919 120.1788 119.7559 120.0527 120.108 120.3097 119.5796 111.9076 111.5551 111.2962 107.1568 107.4524 107.2175 119.9625 119.3936 120.643 119.9088 120.001 120.0891 120.135 119.8185 120.045 120.1744 119.8557 119.9694 111.6873 111.7369 111.0271 107.4765 107.3313 107.3476 119.8125 120.1267 120.0593 120.1801 119.8214 119.9983 120.2033 119.8283 119.9684 119.9577 120.0321 120.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 33 33 33 1 1 1 5 5 5 9 9 9 1 1 4 4 9 9 1 1 4 4 5 5 3 3 3 8 8 8 26 26 26 3 3 7 7 26 26 3 3 12 12 3 3 6 6 5 5 10 10 5 5 5 8 8 8 4 4 4 27 27 27 28 28 28 3 3 15 15 3 3 14 14 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 5 5 18 18 5 5 17 17 10 10 10 34 34 34 35 35 35 9 9 36 36 9 9 37 37 12 12 41 41 12 12 42 42 14 14 43 43 15 15 44 44 17 17 49 49 18 18 50 50 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 12 12 12 12 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 4 5 9 7 8 26 7 8 26 7 8 26 6 12 6 12 6 12 14 15 14 15 14 15 11 27 28 11 27 28 11 27 28 2 6 2 6 2 6 8 10 8 10 17 18 17 18 2 4 2 4 13 29 30 13 29 30 16 31 32 16 31 32 16 31 32 19 36 19 36 20 37 20 37 21 34 35 21 34 35 21 34 35 38 39 40 38 39 40 38 39 40 23 41 23 41 24 42 24 42 45 46 47 45 46 47 45 46 47 22 43 22 43 22 44 22 44 25 49 25 49 25 50 25 50 20 48 20 48 19 48 19 48 24 51 24 51 23 51 23 51 55.3265 168.7587 -71.2183 -5.9466 114.5491 -129.2569 -119.4407 1.055 117.2491 119.2345 -120.2698 -4.0758 -119.0111 61.5449 -0.909 179.647 121.5055 -57.9385 -6.4397 175.2869 -132.3803 49.3463 109.8595 -68.4139 -72.8139 165.491 50.273 169.8065 48.1114 -67.1066 51.4643 -70.2308 174.5512 177.9975 -0.9003 -58.034 123.0681 60.4136 -118.4842 0.3474 179.3827 179.7375 -1.2272 -54.7847 125.2043 125.871 -54.1401 -178.4938 0.3776 2.3627 -178.7659 -62.1339 60.273 176.0362 116.8277 -120.7654 -5.0022 179.3889 57.5874 -58.2812 -59.4696 178.7289 62.8603 56.5084 -65.2931 178.8382 -179.8454 -1.1383 -1.5596 177.1475 179.7689 0.3728 1.486 -177.9101 -178.0481 -56.047 59.8183 59.45 -178.5489 -62.6836 -56.1325 65.8686 -178.2661 -59.4336 60.6137 -179.6794 62.2775 -177.6753 -57.9683 178.1202 -61.8325 57.8744 -179.3379 0.9954 0.673 -178.9936 179.6949 -0.6796 -0.3161 179.3095 60.0688 -60.3615 179.8267 -61.7164 177.8532 58.0415 -177.986 61.5837 -58.2281 0.5731 -179.867 -178.1301 1.4298 -0.4264 179.8134 178.9742 -0.786 -0.5056 179.6573 179.1568 -0.6803 -0.2095 179.7979 -179.8347 0.1726 0.4951 -179.9522 -179.0638 0.4889 -0.5679 179.8792 179.192 -0.3609 -0.0206 -179.8743 179.8162 -0.0375 0.3794 -179.7669 -179.6279 0.2258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 306 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 51 51 51 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= 20503 NPrTT= 103888 LenC2= 18212 LenP2D= 56639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.98D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00247 0.00260 0.00292 0.00375 0.00412 0.00436 0.00597 0.00616 0.00987 0.01188 0.01512 0.01636 0.01764 0.01894 0.02042 0.02083 0.02087 0.02104 0.02106 0.02107 0.02109 0.02111 0.02113 0.02114 0.02117 0.02118 0.02121 0.02126 0.02183 0.02422 0.02905 0.03492 0.03564 0.03617 0.03817 0.04442 0.04557 0.04738 0.04759 0.04882 0.05226 0.05500 0.05526 0.05565 0.05580 0.05932 0.06577 0.07232 0.08217 0.08471 0.08595 0.09035 0.10168 0.12099 0.12152 0.12281 0.12716 0.12978 0.15552 0.15838 0.15938 0.15990 0.15996 0.15999 0.15999 0.16001 0.16003 0.16003 0.16006 0.16013 0.16022 0.16036 0.16049 0.16059 0.16192 0.17346 0.19898 0.20058 0.21956 0.21990 0.21997 0.22003 0.22026 0.22101 0.22486 0.23633 0.23920 0.24126 0.24701 0.25210 0.25635 0.26162 0.26589 0.28083 0.28790 0.29257 0.29817 0.29961 0.30076 0.30520 0.31269 0.31999 0.32139 0.32354 0.32412 0.32603 0.32647 0.32707 0.32822 0.32881 0.33999 0.34032 0.34087 0.34110 0.34132 0.34158 0.34339 0.34514 0.34577 0.34875 0.34941 0.34944 0.34965 0.34982 0.34989 0.35012 0.35118 0.36664 0.36856 0.38432 0.40560 0.41706 0.41734 0.41990 0.43391 0.45147 0.45462 0.45712 0.45863 0.45907 0.46053 0.46148 0.48516 0.50155 0.54984 0.90079 RFO step: Lambda=-6.26201591D-08. 1 2 0.00083507 0.00000038 0.00000047 0.00000044 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 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 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2.09261 2.67181 2.06930 2.66542 2.07426 2.09101 2.09009 2.08852 2.66532 2.06712 2.66488 2.07039 2.66877 2.07113 2.67385 2.07091 2.09061 2.09124 2.08879 2.07044 2.67300 2.07071 2.67307 2.07069 2.07075 1.88611 1.93754 1.83074 1.93762 1.81332 1.96968 1.96685 2.04981 1.81692 1.88794 1.96404 1.87371 1.86249 1.94780 2.11427 2.22104 1.91380 2.27013 2.09657 1.99298 1.86322 1.91974 1.90115 1.93269 1.84689 2.18011 2.19705 1.90561 2.12561 2.08795 2.06957 1.94625 1.94530 1.90461 1.89846 1.88315 1.88402 1.96016 1.93928 1.90031 1.90897 1.91517 1.83578 2.10986 2.10512 2.06790 1.95019 1.89954 1.90185 1.91866 1.91995 1.87181 2.10656 2.08476 2.09163 2.10918 2.09152 2.08238 1.94142 1.93361 1.94552 1.87562 1.88251 1.88235 2.10385 2.07079 2.10824 2.10847 2.08543 2.08845 2.10035 2.08838 2.09442 2.09745 2.09085 2.09488 1.93681 1.94194 1.93876 1.88196 1.88058 1.88121 2.08301 2.10067 2.09946 2.10242 2.08718 2.09359 2.09766 2.08984 2.09565 2.08578 2.09971 2.09766 0.98692 2.93496 -1.21903 -0.43788 1.74634 -2.56050 -2.39702 -0.21280 1.76354 1.75021 -2.34875 -0.37240 -1.85213 1.27712 0.18322 -2.97072 2.32104 -0.83290 0.00326 -3.12681 -2.18479 0.96833 2.05104 -1.07903 -1.25475 2.92640 0.93043 2.91933 0.81729 -1.17868 0.87522 -1.22682 3.06040 -2.98590 0.18508 -0.74800 2.42298 1.30276 -1.80944 -0.07045 2.99089 3.08442 -0.13743 -0.73614 2.37894 2.39103 -0.77708 3.09403 -0.07731 0.02343 3.13528 -1.82813 0.29728 2.37641 1.22606 -2.93172 -0.85258 -3.10753 1.03104 -0.98286 -1.02679 3.11179 1.09789 0.99734 -1.14727 3.12201 3.12881 -0.03612 -0.02419 3.09406 -3.13521 0.02267 0.01754 -3.10777 -3.11634 -0.99427 1.04160 1.01456 3.13662 -1.11069 -1.02498 1.09708 3.13296 -1.05062 1.03447 3.13076 1.11096 -3.08713 -0.99084 3.11638 -1.08171 1.01458 3.14143 -0.02636 0.02580 3.14120 -3.13009 -0.03264 -0.01439 3.08306 1.05506 -1.04050 -3.13642 -1.05592 3.13170 1.03578 -3.11334 1.07429 -1.02163 0.01260 -3.13876 -3.10557 0.02626 0.00081 -3.13746 3.12620 -0.01207 -0.01784 3.12673 -3.13267 0.01190 -0.00513 3.12825 -3.10250 0.03088 0.00612 3.13779 -3.12567 0.00599 -0.01274 3.13877 3.12552 -0.00616 -0.00208 -3.13452 3.13652 0.00408 0.01350 -3.13724 -3.11986 0.01260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.003661 0.000835 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.199732e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23 23 24 24 25 3 33 8 4 5 9 7 8 26 6 12 8 10 11 27 28 14 15 13 29 30 16 31 32 17 18 21 34 35 19 36 20 37 38 39 40 23 41 24 42 22 43 22 44 45 46 47 48 25 49 25 50 51 1.4839 0.9923 1.2639 1.5734 1.5545 1.5407 1.5445 1.5385 1.1092 1.3794 1.4799 1.4864 1.5085 1.5474 1.1074 1.1082 1.4149 1.4197 1.5583 1.1035 1.1083 1.5434 1.1109 1.1087 1.4238 1.4247 1.5425 1.1051 1.1074 1.4139 1.095 1.4105 1.0977 1.1065 1.106 1.1052 1.4104 1.0939 1.4102 1.0956 1.4123 1.096 1.4149 1.0959 1.1063 1.1066 1.1053 1.0956 1.4145 1.0958 1.4145 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 3 1 1 1 4 4 5 3 3 3 7 7 8 3 3 6 5 5 8 4 4 4 11 11 27 2 2 4 3 3 14 6 6 6 13 13 29 7 7 7 16 16 31 5 5 17 10 10 10 21 21 34 9 9 19 9 9 20 11 11 11 38 38 39 12 12 23 12 12 24 14 14 22 15 15 22 13 13 13 45 45 46 19 19 20 17 17 25 18 18 25 23 23 24 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 33 4 5 9 5 9 9 7 8 26 8 26 26 6 12 12 8 10 10 11 27 28 27 28 28 4 6 6 14 15 15 13 29 30 29 30 30 16 31 32 31 32 32 17 18 18 21 34 35 34 35 35 19 36 36 20 37 37 38 39 40 39 40 40 23 41 41 24 42 42 22 43 43 22 44 44 45 46 47 46 47 47 20 48 48 25 49 49 25 50 50 24 51 51 108.0643 111.0147 104.8918 111.0146 103.8928 112.8605 112.6913 117.4537 104.1025 108.1691 112.5351 107.3492 106.7068 111.6007 121.1339 127.2611 109.6538 130.0594 120.1339 114.1885 106.7514 109.9994 108.9321 110.7357 105.812 124.9094 125.8847 109.1822 121.7837 119.634 118.5789 111.533 111.45 109.1191 108.7782 107.9042 107.927 112.3102 111.1094 108.875 109.3794 109.7308 105.1859 120.8813 120.62 118.482 111.7401 108.849 108.9685 109.933 110.0005 107.2328 120.6964 119.4449 119.8452 120.846 119.8351 119.3123 111.2347 110.7879 111.4691 107.4659 107.8604 107.8513 120.5416 118.6505 120.7905 120.8068 119.4879 119.6572 120.3407 119.6558 120.0011 120.1749 119.7976 120.0273 110.9689 111.264 111.0866 107.8277 107.7488 107.7861 119.348 120.3593 120.2902 120.4602 119.5848 119.9549 120.1873 119.7378 120.0733 119.5056 120.3049 120.1874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 33 33 33 1 1 1 5 5 5 9 9 9 1 1 4 4 9 9 1 1 4 4 5 5 3 3 3 8 8 8 26 26 26 3 3 7 7 26 26 3 3 12 12 3 3 6 6 5 5 10 10 5 5 5 8 8 8 4 4 4 27 27 27 28 28 28 3 3 15 15 3 3 14 14 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 5 5 18 18 5 5 17 17 10 10 10 34 34 34 35 35 35 9 9 36 36 9 9 37 37 12 12 41 41 12 12 42 42 14 14 43 43 15 15 44 44 17 17 49 49 18 18 50 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 12 12 12 12 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 4 5 9 7 8 26 7 8 26 7 8 26 6 12 6 12 6 12 14 15 14 15 14 15 11 27 28 11 27 28 11 27 28 2 6 2 6 2 6 8 10 8 10 17 18 17 18 2 4 2 4 13 29 30 13 29 30 16 31 32 16 31 32 16 31 32 19 36 19 36 20 37 20 37 21 34 35 21 34 35 21 34 35 38 39 40 38 39 40 38 39 40 23 41 23 41 24 42 24 42 45 46 47 45 46 47 45 46 47 22 43 22 43 22 44 22 44 25 49 25 49 25 50 25 50 20 48 20 48 19 48 19 48 24 51 24 51 23 51 23 56.5058 168.1173 -69.8927 -25.1094 100.0484 -146.7222 -137.3577 -12.1998 101.0295 100.2614 -134.5807 -21.3514 -106.1275 73.1701 10.4897 -170.2127 132.9824 -47.7201 0.2228 -179.1028 -125.1481 55.5263 117.5474 -61.7782 -71.9007 167.6594 53.3058 167.2453 46.8054 -67.5482 50.1352 -70.3047 175.3417 -171.0593 10.6236 -42.8237 138.8593 74.6675 -103.6495 -4.0157 171.3996 176.7398 -7.8449 -42.1817 136.3059 136.9976 -44.5148 177.2487 -4.4547 1.3052 179.6018 -104.7628 17.0294 136.1219 70.2438 -167.9639 -48.8715 -178.0494 59.0703 -56.3174 -58.8338 178.2859 62.8982 57.1343 -65.7459 178.8663 179.2711 -2.0649 -1.3965 177.2675 -179.6399 1.298 1.0129 -178.0492 -178.57 -56.9722 59.6661 58.1051 179.7029 -63.6588 -58.735 62.8629 179.5011 -60.1877 59.2799 179.3885 63.6616 -176.8708 -56.7622 178.5697 -61.9627 58.1459 179.9961 -1.5059 1.4768 179.9748 -179.3469 -1.8781 -0.8236 176.6452 60.4136 -59.6502 -179.7405 -60.5563 179.38 59.2897 -178.4192 61.5171 -58.5732 0.7267 -179.834 -177.9319 1.5074 0.0466 -179.7634 179.1136 -0.6965 -1.0213 179.1485 -179.4869 0.6829 -0.294 179.2364 -177.7585 1.7719 0.354 179.7817 -179.0833 0.3444 -0.7359 179.836 179.0737 -0.3544 -0.1189 -179.5968 179.7107 0.2328 0.7728 -179.7488 -178.7561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2448999999998 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0.00173 -0.00006 0.00002 -0.00077 0.00015 0.00007 0.00032 0.00001 -0.00141 0.00287 -0.00386 0.00238 0.00096 -0.00158 0.00072 0.00486 0.00037 -0.00141 -0.00033 -0.00401 -0.00257 0.00761 0.00400 0.00671 0.00052 0.00119 -0.00699 0.00128 -0.00138 0.00950 -0.01695 0.03693 -0.00182 -0.05771 0.01191 -0.06740 0.00429 0.01332 -0.02475 -0.00702 -0.01748 -0.01822 0.04058 0.04048 -0.02109 -0.00332 0.05403 0.00881 -0.08261 0.01471 0.02402 -0.01747 0.01396 -0.04040 -0.06557 -0.07282 -0.01360 -0.10220 -0.00279 0.01500 0.06666 -0.03379 0.01460 0.02333 -0.01096 -0.04378 -0.01241 0.00807 0.00005 0.00132 0.00342 0.00208 0.00736 -0.00089 -0.00313 0.01225 -0.00420 0.00097 0.01562 -0.04978 -0.23179 -0.29602 0.16434 -0.28069 0.13646 0.03364 0.36733 0.22296 0.20452 -0.42172 -0.12332 -0.40017 -0.36202 -0.14599 -0.08544 -0.14695 0.09691 -0.10633 -0.20817 -0.06743 0.01445 -0.02811 -0.22045 0.01687 0.14941 0.01397 0.06914 0.13681 0.11093 -0.23860 0.08331 -0.17758 0.15125 0.19277 -0.37774 0.44723 0.67563 0.55858 -0.16321 -0.19383 0.15937 -0.06749 -0.20104 -0.09014 0.03202 -0.07928 0.48405 -0.17480 0.25218 -0.22248 0.06674 -0.19920 -0.21257 -0.38617 0.32643 -0.22853 0.42938 0.43390 -0.07575 -0.57431 -0.36103 -0.32212 0.42540 -1.77037 0.35292 -0.19102 0.41416 1.37236 0.98137 -0.41946 -0.50693 0.84746 0.68216 0.39480 0.48287 0.06579 -0.23757 0.14352 0.11835 -0.08290 0.09182 -0.60433 0.20622 0.05841 0.57281 -0.51849 -0.21633 -0.05220 0.24572 -0.14592 0.26403 0.21825 -0.25696 -0.11353 0.04197 -0.01724 -0.09353 -0.43497 0.07745 0.23851 -0.02794 -0.20466 1.02675 -0.89347 1.34645 1.40035 -0.33949 1.20479 1.52024 -1.01040 0.32423 -1.83220 -0.19356 1.08101 0.30679 -0.34452 -1.07026 -0.05195 -0.05382 0.34610 0.03648 -0.24852 0.38816 -0.21453 -0.00966 -0.14951 0.13090 0.22499 0.00869 -0.18530 -0.17651 0.37078 -0.57835 -0.28681 0.10199 -0.85930 -0.05841 -0.17814 -0.13809 0.30136 0.18340 -0.12738 0.28546 -0.16266 -0.19246 -0.06278 0.08572 -0.01904 -0.11404 0.05159 0.02344 0.20309 0.90719 -1.77490 0.16767 0.09283 -1.49509 -1.02558 -0.35900 0.92161 0.96322 -1.16862 0.86002 0.11075 0.85991 1.91389 0.51399 0.20933 0.86281 1.79308 0.46026 0.16527 1.12951 -1.00483 0.92675 -0.68779 0.68220 -1.09233 -0.07498 0.01391 -0.04923 -0.05890 -0.07541 -0.03509 0.01828 -0.00101 -0.00583 0.03622 -0.04412 -0.09341 0.01735 0.01215 0.01417 0.00385 -0.04470 -0.00816 0.00645 0.07332 -0.02790 -0.04466 -0.02012 -0.00510 -0.04268 -0.00531 0.01073 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1.1326 2.4127 1.1673 2.9097 -139.4176 -152.9269 -142.1831 -3.4416 3.6530 -7.0485 5.4250 -8.0844 2.6594 -3.4416 3.6530 -7.0485 -6.2129 89.3675 9.8208 1.6203 21.6489 3.9337 2.3467 38.8288 36.5954 -11.2589 -5685.5589 -4394.5167 -1518.2645 32.6025 -78.2004 99.0938 -63.4471 -149.6349 10.9219 -1457.5946 -1143.9273 -989.4910 -7.2148 -63.4979 36.3702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2448999999998 AuxInfo=1/0/N:21,16,13,11,25,22,23,24,19,20,10,7,17,18,14,15,12,9,6,4,5,8,3,2,1/E:(7,8)(9,10)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.1/rA:51OO1CCC3C3CC3C3CCC3CC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s5;s4;s2s4s6;s3;s6;s7;s5;s10;s9;s9;s11;s12;s12;s14;s15;s13;s19s20;s17;s18;s23s24;s4;s7;s7;s10;s10;s11;s11;s1;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2342631 0.2064536 0.1306964 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= 293 293 293 293 294 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 20503 NPrTT= 103888 LenC2= 18062 LenP2D= 55931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.54D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 293 293 293 293 294 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1040.58446197856 -1040.69318565143 -0.108723672866 -1040.95479460541 -0.261608953983 -1037.91207599920 3.042718606209 -1040.69858592477 -2.786509925561 -1041.06074307970 -0.362157154936 -1041.07549901414 -0.014755934435 -1041.07692795017 -0.001428936034 -1041.07724781273 -0.000319862558 -1041.07725516552 -0.000007352793 -1041.07722280691 0.000032358615 -1041.07723014644 -0.000007339529 -1041.07722529628 0.000004850152 -1041.07723174380 -0.000006447521 -1041.07723202782 -0.000000284011 -1041.07723203431 -0.000000006491 -1041.07723203455 -0.000000000240 -1041.07723203462 -0.000000000072 -1041.07723203465 -0.000000000029 -1041.07723203 19 1.036805290308e+03 -6.863178449337e+03 2.564762646358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 402653184 MDV= 402465443 LenX= 402465443 LenY= 402373798 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. 4.45583303e-01 9.49217605e-01 4.59235285e-01 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 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 0.001325275 -0.001500445 0.029956961 -0.004107843 -0.074016596 -0.041087043 0.000838645 -0.006549612 -0.009208614 -0.000806333 0.001242515 -0.008960556 0.012557405 0.008059546 0.005905834 0.003511392 -0.020269257 -0.016285037 -0.000765726 -0.005972370 0.001545062 0.001175876 0.076120398 0.036773514 -0.003078961 -0.004291831 0.001799090 -0.005995555 -0.001964360 -0.008726491 0.000574009 -0.001245316 -0.000927436 0.004676750 -0.007511410 -0.002910992 -0.001816348 0.001980942 0.005246905 -0.000276815 0.001186399 0.008708361 -0.001089730 -0.002724250 -0.004644748 0.005682509 -0.000446757 0.004277987 0.005641669 -0.002058589 0.011928104 -0.002732759 -0.000553576 -0.005573136 0.003592909 0.006525549 0.005006922 0.000181067 -0.000280474 -0.009990890 -0.004730630 -0.001674806 0.002551544 0.005735157 0.009010829 -0.003535448 -0.000413533 0.002301834 0.008217115 -0.004872814 0.004430376 -0.007800848 -0.006160632 0.008656340 0.003219045 -0.004223173 -0.001750498 0.004410520 0.001299289 0.003386978 -0.000799383 0.001543813 0.001356824 -0.000888961 -0.002208783 -0.000714650 0.001947879 0.001958529 0.002805727 0.003671261 0.006358398 -0.001720961 -0.000488026 -0.001194744 0.000991316 -0.000507973 -0.004891638 0.002112374 -0.001598690 0.000682085 -0.000603576 -0.001002512 -0.000089423 -0.001463469 -0.001375006 -0.000771121 -0.000536839 0.001271694 -0.001809750 -0.003606663 -0.002993353 -0.004572038 0.000045146 0.004455435 -0.000159439 -0.004607426 -0.003509406 0.005750999 0.001416150 0.002534711 -0.001102460 0.000144202 -0.001847346 0.000906627 -0.000963291 -0.004429092 0.001758458 0.003512289 0.002845254 0.000586150 0.000556502 -0.004772418 0.001229150 -0.005574096 -0.003271650 -0.001658028 0.005234430 -0.004400122 -0.004581770 -0.000736117 0.004507845 0.002405122 0.004014812 -0.001944558 -0.000290534 0.001256746 0.004780227 -0.002522565 0.002755075 -0.003412436 -0.003048138 0.004233934 0.001330899 0.076120398 0.010950576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1041.09471341676 -1041.09472834777 -0.000014931006 -1041.09472805864 0.000000289128 -1041.09472843572 -0.000000377078 -1041.09472844677 -0.000000011052 -1041.09472845200 -0.000000005228 -1041.09472845269 -0.000000000689 -1041.09472845274 -0.000000000056 -1041.09472845283 -0.000000000086 -1041.09472845 9 1.035628819142e+03 -6.790923543444e+03 2.529330093927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 402653184 MDV= 402465443 LenX= 402465443 LenY= 402373798 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 -18.772171 -18.749128 -9.979285 -9.977340 -9.933007 -9.922196 -9.919974 -9.918655 -9.912883 -9.911321 -9.911172 -9.911167 -9.910578 -9.910257 -9.909986 -9.909762 -9.908378 -9.908037 -9.904296 -9.899410 -9.897508 -9.895360 -9.885648 -9.885526 -9.875761 -0.945010 -0.939943 -0.796182 -0.780255 -0.768849 -0.729578 -0.710234 -0.693229 -0.687183 -0.678531 -0.677241 -0.660020 -0.631383 -0.597907 -0.593077 -0.555447 -0.551099 -0.547744 -0.535129 -0.526770 -0.520108 -0.501896 -0.480695 -0.470789 -0.450337 -0.447180 -0.431769 -0.422021 -0.415664 -0.404731 -0.402028 -0.397439 -0.395447 -0.387831 -0.378613 -0.376317 -0.375839 -0.370669 -0.369059 -0.359183 -0.353350 -0.342437 -0.336711 -0.330982 -0.326476 -0.324468 -0.322622 -0.313518 -0.310424 -0.305871 -0.304031 -0.300625 -0.295341 -0.292296 -0.291285 -0.288486 -0.277916 -0.275968 -0.253489 -0.238039 -0.232480 -0.227605 -0.224450 -0.211486 -0.194474 -0.097049 -0.048928 -0.041011 -0.037153 -0.031987 0.002194 0.039095 0.079557 0.081772 0.088648 0.093363 0.096041 0.098554 0.106155 0.111121 0.115412 0.121579 0.124780 0.127701 0.130523 0.133549 0.137199 0.140662 0.141891 0.147477 0.151316 0.155049 0.159521 0.162757 0.169736 0.171461 0.175866 0.178457 0.182187 0.186281 0.188383 0.193352 0.198430 0.200541 0.202149 0.210323 0.214413 0.220857 0.224405 0.227107 0.227871 0.232160 0.234920 0.244254 0.248347 0.252341 0.261563 0.263721 0.265878 0.272248 0.273939 0.277336 0.282685 0.288965 0.294149 0.302843 0.308424 0.309427 0.313102 0.321690 0.324465 0.329194 0.335838 0.338332 0.343375 0.348084 0.356524 0.359925 0.362715 0.363192 0.370029 0.371747 0.378467 0.381926 0.384149 0.393292 0.396851 0.400968 0.403602 0.407171 0.411086 0.416984 0.418155 0.423655 0.431692 0.438874 0.443437 0.444707 0.451298 0.462910 0.467368 0.474156 0.478960 0.484816 0.492693 0.498760 0.510238 0.515499 0.520604 0.534392 0.544011 0.562166 0.569736 0.576857 0.589832 0.591025 0.600135 0.608716 0.613786 0.620922 0.623415 0.630370 0.637281 0.643169 0.648472 0.666187 0.671891 0.685676 0.694804 0.713275 0.720570 0.738604 0.765122 0.784005 0.795717 0.816905 0.828334 0.854862 0.860852 0.874632 0.882391 0.888407 0.894962 0.905336 0.914308 0.921107 0.930398 0.947660 0.954418 0.962561 0.977869 0.991681 1.006456 1.009801 1.023557 1.038911 1.044949 1.046977 1.059817 1.061831 1.069218 1.081018 1.082031 1.090590 1.114891 1.121216 1.130895 1.135311 1.141217 1.165878 1.173243 1.182822 1.191606 1.192932 1.219172 1.231369 1.251750 1.266505 1.274271 1.293915 1.300980 1.307097 1.348619 1.388570 1.426841 1.440022 1.471600 1.516081 1.538556 1.554772 1.731695 1.801820 22.301750 22.395052 22.465456 22.532725 22.553709 22.555992 22.557717 22.571961 22.586149 22.608007 22.627059 22.643304 22.661533 22.664054 22.679687 22.681980 22.687640 22.697750 22.724941 22.738153 22.772797 22.786849 22.800557 41.563080 41.570600 29.117092 29.116787 15.958737 15.953879 15.952354 15.953335 15.953918 15.952586 15.954459 15.954017 15.955422 15.955830 15.955606 15.955760 15.954328 15.956205 15.955433 15.954421 15.953846 15.958458 15.957315 15.956342 15.957509 15.958559 15.957641 2.495053 2.606494 1.563671 1.499061 1.525951 1.394065 1.422359 1.559012 1.545295 1.608341 1.611263 1.504738 1.528449 1.571348 1.551445 1.481403 1.440164 1.461152 1.555645 1.329182 1.321585 1.479109 1.198434 1.249960 1.249471 1.301016 1.167067 1.325046 1.326892 1.325489 1.367032 1.144357 1.157803 1.224275 1.219622 1.260136 1.202492 1.218596 1.379434 1.207501 1.646620 1.440152 1.137162 1.263497 1.223572 1.087231 1.396881 1.410414 1.480032 1.391677 1.366502 1.401916 1.221324 1.232903 1.426579 1.343592 1.380762 1.362375 1.349033 2.271146 1.123834 1.180536 1.273205 1.373977 2.240243 1.765847 1.356024 1.445858 1.462318 1.553882 1.721558 1.494550 1.220316 1.484301 1.569923 1.215139 1.145279 1.200315 1.169699 1.421796 1.424809 1.212069 1.168665 1.201012 1.163421 1.210474 1.167868 1.351549 1.273970 0.968331 1.250086 1.150965 1.436604 1.370304 1.211661 1.320351 1.190499 1.237242 1.316545 1.492638 1.161756 1.081116 1.077184 1.462934 1.545227 1.596901 1.262382 1.292364 1.336969 1.259246 1.293424 1.467316 1.449656 1.664779 1.490180 1.462468 1.521282 1.358953 1.355852 1.327529 1.415750 1.506803 1.349196 1.421303 1.812194 1.501450 1.778913 1.360947 1.490894 1.448359 1.604672 1.444515 1.747299 1.562498 1.706451 1.987129 1.568142 1.851852 1.698904 1.609703 1.794318 1.614389 1.780483 1.493332 1.694207 1.906057 2.015539 1.846381 1.757072 2.306886 1.767165 1.725470 1.917790 1.864294 2.285675 2.087384 2.009273 2.106644 2.128019 2.049952 2.331719 2.202883 2.041449 2.249778 2.154095 2.139164 2.188147 1.919279 2.123767 2.528629 2.288017 1.969931 2.311447 2.009351 2.294247 1.870885 2.282568 2.064788 2.130106 2.123045 3.131536 2.622380 2.033017 2.152945 1.884994 2.064181 2.166128 2.101725 2.136153 2.596685 2.711977 2.448011 2.188801 2.507704 2.322659 2.547547 2.698159 2.532680 2.735196 2.747063 2.812901 2.973260 2.847614 2.815183 2.805731 2.916783 2.813587 2.918275 2.938191 2.873255 2.959026 2.984836 2.868711 2.909800 2.963417 2.952444 2.883598 2.962592 2.873918 2.900062 2.608844 2.672696 2.642317 2.714860 2.716046 2.835903 2.660931 2.637641 2.663270 2.730534 2.657730 2.648634 2.729191 2.731679 2.937348 2.749695 2.909257 2.807333 2.689751 2.992837 2.950441 2.780837 2.970429 2.835958 2.975424 3.032791 2.944298 2.976059 2.993051 3.161367 5.176324 5.095693 57.411461 57.407111 57.411841 57.414858 57.406544 57.407505 57.410801 57.410745 57.408687 57.403048 57.404564 57.397928 57.384887 57.387956 57.397111 57.392720 57.398406 57.395343 57.390632 57.389887 57.383132 57.384569 57.401209 105.843649 105.842179 1.035628819142D+03 PT24593S 2017-12-15T11:56:03.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13226 0.85947 0.93594 0.92867 1.11043 1.34260 1.01520 0.33007 0.51861 0.28001 1.13243 0.85922 0.97495 0.82542 1.31662 1.07690 1.01938 0.40008 0.22208 0.30443 1.17439 0.81364 0.73070 0.63132 0.89974 0.91453 0.72722 0.15536 0.06254 -0.01184 1.17427 0.81388 0.71868 0.61914 0.89970 0.85653 0.89186 0.09724 0.03632 0.14009 1.17438 0.81353 0.75501 0.46856 0.88538 0.90240 0.79741 -0.11103 -0.07553 0.16395 1.17438 0.81371 0.75103 0.44792 0.90715 0.88208 0.81006 -0.05487 -0.00757 0.10115 1.17427 0.81417 0.72064 0.64113 0.87696 0.89400 0.89846 0.09882 0.17694 0.16308 1.17458 0.81359 0.78972 0.37481 0.91778 0.83799 0.73770 0.18089 0.12561 0.16798 1.17436 0.81376 0.75390 0.40672 0.79851 0.88004 0.92724 0.14524 -0.10315 -0.24545 1.17420 0.81413 0.71879 0.67863 0.86718 0.93658 0.89388 0.07325 0.22668 0.15242 1.17429 0.81421 0.72483 0.61498 0.88266 0.87566 0.89870 0.11164 0.11773 0.13198 1.17428 0.81372 0.75122 0.46774 0.83725 0.86644 0.93089 0.10485 -0.01210 -0.24419 1.17428 0.81425 0.72446 0.61289 0.85734 0.92626 0.87719 0.05142 0.19157 0.13284 1.17434 0.81398 0.74992 0.54964 0.80337 0.87825 0.95200 0.18101 0.08562 0.23835 1.17433 0.81397 0.75005 0.54329 0.81238 0.89800 0.92845 0.19928 0.16515 0.12077 1.17421 0.81433 0.72553 0.67988 0.91982 0.90201 0.90151 0.21355 0.18711 0.18938 1.17436 0.81390 0.75343 0.56864 0.83070 0.86521 0.93014 0.16153 0.13498 0.16845 1.17435 0.81392 0.75208 0.54894 0.81967 0.87103 0.93830 0.16914 0.11008 0.21431 1.17438 0.81410 0.75523 0.51685 0.80008 0.89220 0.92929 0.19954 0.14011 0.00573 1.17438 0.81408 0.75487 0.51958 0.79834 0.87985 0.94423 0.17687 0.03271 0.15113 1.17422 0.81433 0.72641 0.67818 0.88481 0.91981 0.91615 0.15515 0.22728 0.21597 1.17439 0.81413 0.75528 0.52608 0.80616 0.89365 0.92172 0.21421 0.15089 -0.00676 1.17438 0.81408 0.75378 0.52265 0.82243 0.86261 0.93894 0.12817 0.08527 0.13818 1.17438 0.81409 0.75409 0.51701 0.82788 0.86825 0.92831 0.19965 0.12409 0.03330 1.17439 0.81412 0.75557 0.52786 0.82821 0.87317 0.91767 0.19119 0.17934 -0.01510 0.50797 0.22635 0.50857 0.25360 0.50955 0.25626 0.51183 0.27909 0.50723 0.23884 0.52376 0.30180 0.51285 0.26822 0.48215 0.19168 0.51406 0.27122 0.51366 0.25745 0.51500 0.22448 0.52023 0.23402 0.51425 0.26736 0.51309 0.26487 0.51467 0.26227 0.51005 0.18995 0.51973 0.24233 0.51968 0.25105 0.51952 0.25044 0.51470 0.26717 0.51503 0.27239 0.51513 0.26047 0.51936 0.24828 0.51971 0.24993 0.51967 0.25000 0.51967 0.24872 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 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 -0.453269 -0.131485 -0.097587 -0.247709 0.225947 0.174961 -0.458478 -0.120637 0.448829 -0.535756 -0.346688 0.309891 -0.362484 -0.426486 -0.405666 -0.707327 -0.401325 -0.411828 -0.227504 -0.246048 -0.712323 -0.249743 -0.240484 -0.241045 -0.246420 0.265681 0.237831 0.234193 0.209083 0.253929 0.174440 0.218930 0.326173 0.214715 0.228895 0.260517 0.245752 0.218395 0.222042 0.223064 0.299998 0.237946 0.229268 0.230042 0.218128 0.212580 0.224409 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13236 0.85938 0.94350 0.93613 1.11915 1.32569 0.98959 0.34682 0.50945 0.29010 1.13253 0.85914 0.97699 0.85547 1.31657 1.05968 0.99168 0.42081 0.22963 0.34408 1.17447 0.81362 0.72778 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0.17958 0.17285 0.13064 1.17425 0.81435 0.72417 0.68938 0.90621 0.89469 0.90123 0.20179 0.18583 0.20156 1.17439 0.81393 0.75462 0.57159 0.82085 0.87453 0.91397 0.17991 0.07909 0.19700 1.17439 0.81393 0.75241 0.56401 0.80665 0.88790 0.91395 0.18623 0.11505 0.19672 1.17441 0.81413 0.75494 0.52930 0.81936 0.85916 0.92546 0.18076 0.14755 0.02142 1.17441 0.81411 0.75507 0.53125 0.81446 0.85171 0.93850 0.14445 0.07731 0.13542 1.17426 0.81437 0.72517 0.68742 0.87386 0.91407 0.91304 0.15364 0.22348 0.22222 1.17442 0.81416 0.75506 0.53927 0.82485 0.86530 0.91281 0.19940 0.17448 -0.01204 1.17441 0.81410 0.75346 0.53622 0.81224 0.88177 0.91274 0.13773 0.09252 0.12168 1.17440 0.81412 0.75315 0.53540 0.81914 0.87927 0.90921 0.21712 0.06381 0.08359 1.17443 0.81414 0.75603 0.54099 0.81451 0.89217 0.89191 0.18548 0.16811 0.00627 0.50954 0.21995 0.50914 0.24700 0.51137 0.26545 0.51475 0.26147 0.50875 0.27461 0.51741 0.27857 0.51315 0.27724 0.48515 0.16562 0.51298 0.24479 0.51372 0.27536 0.51467 0.23946 0.51608 0.24948 0.51079 0.27991 0.51017 0.27290 0.51096 0.26980 0.51109 0.20152 0.51690 0.23570 0.51630 0.25787 0.51612 0.25720 0.51061 0.27509 0.51126 0.27845 0.51112 0.26612 0.51577 0.25473 0.51617 0.25633 0.51619 0.25557 0.51588 0.25404 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 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 -0.452164 -0.186584 -0.150962 -0.225790 0.228331 0.168281 -0.468391 -0.067670 0.484054 -0.496271 -0.369279 0.298276 -0.369678 -0.435184 -0.399629 -0.693469 -0.379872 -0.411246 -0.226504 -0.236686 -0.701527 -0.247709 -0.236860 -0.249195 -0.244022 0.270515 0.243853 0.223180 0.223788 0.216641 0.204021 0.209613 0.349237 0.242231 0.210912 0.245869 0.234437 0.209301 0.216931 0.219246 0.287386 0.247405 0.225827 0.226682 0.214307 0.210291 0.222761 0.229498 0.227499 0.228244 0.230075 0.00000 5.19448297e-01 1.23025272e+00 1.71798953e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3203 3.1270 0.4367 3.4223 -139.7212 -154.0298 -141.4144 -3.3270 4.7916 -4.4156 5.3340 -8.9747 3.6407 -3.3270 4.7916 -4.4156 4.9126 93.5587 -9.9115 3.1810 23.8648 -9.3625 11.7834 26.3097 29.3178 -2.2355 -5984.5060 -5072.8907 -1155.7743 10.4752 -235.4370 -67.4696 -21.1535 -274.1317 22.4233 -1591.8545 -1138.2106 -1003.7698 -21.7889 -122.9081 7.8596 0 -1041.0947285 4.357E-9 1.814E-5 3.9656805,-6.6724448,2.7067643,-2.4735303,3.562433,-3.2829213 C01 [X(C23H26O2)] 0.5194483 1.2302527 0.171799 @ 0.000009963 -0.000014339 0.000014900 -0.000001833 0.000052587 0.000007417 -0.000028743 -0.000006308 -0.000012328 -0.000007241 0.000008303 -0.000023738 0.000044250 -0.000020692 -0.000019444 -0.000036924 0.000050148 0.000019329 -0.000007615 -0.000016674 0.000007757 0.000022888 -0.000063290 -0.000013593 -0.000018108 0.000004915 0.000003405 0.000021430 0.000050989 -0.000106172 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0.000001924 0.000002906 -0.000005183 -0.000009264 -0.000001384 -0.000001392 -0.000005154 -0.000001402 -0.000008021 -0.000005483 0.000000480 -0.000004797 -0.000003556 0.000003791 0.000008987 0.000010807 -0.000000516 -0.000005029 0.000004753 -0.000000746 0.000001648 0.000005478 -0.000003504 0.000002278 0.000001575 0.000002524 -0.000001440 -0.000003060 -0.000000335 0.000006019 -0.000002101 -0.000000916 -0.000001029 0.000006767 0.000000177 -0.000001974 0.000003254 0.000001470 0.000006417 0.000009726 0.000002894 -0.000000421 0.000007968 308.2448999999998 AuxInfo=1/0/N:21,16,13,11,25,22,23,24,19,20,10,7,17,18,14,15,12,9,6,4,5,8,3,2,1/E:(7,8)(9,10)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.1/rA:51OO1CCC3C3CC3C3CCC3CC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s5;s4;s2s4s6;s3;s6;s7;s5;s10;s9;s9;s11;s12;s12;s14;s15;s13;s19s20;s17;s18;s23s24;s4;s7;s7;s10;s10;s11;s11;s1;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000234430 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C23H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2448999999998 0 1 AuxInfo=1/0/N:21,16,13,11,25,22,23,24,19,20,10,7,17,18,14,15,12,9,6,4,5,8,3,2,1/E:(7,8)(9,10)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.1/rA:51OO1CCC3C3CC3C3CCC3CC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s5;s4;s2s4s6;s3;s6;s7;s5;s10;s9;s9;s11;s12;s12;s14;s15;s13;s19s20;s17;s18;s23s24;s4;s7;s7;s10;s10;s11;s11;s1;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25987.inp" -scrdir="/scratch/" chk=000234430-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234430 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 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 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 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 (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| 0.000325 0.000068 0.112450 0.024218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.386845e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2184.8699015373 302 704 302 90 90 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 51 51 51 1.00e+00 60 F C23H26O2 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 0 308.2448999999998 AuxInfo=1/0/N:21,16,13,11,25,22,23,24,19,20,10,7,17,18,14,15,12,9,6,4,5,8,3,2,1/E:(7,8)(9,10)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.1/rA:51OO1CCC3C3CC3C3CCC3CC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s5;s4;s2s4s6;s3;s6;s7;s5;s10;s9;s9;s11;s12;s12;s14;s15;s13;s19s20;s17;s18;s23s24;s4;s7;s7;s10;s10;s11;s11;s1;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2342631 0.2064536 0.1306964 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= 20503 NPrTT= 103888 LenC2= 18062 LenP2D= 55931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.54D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 290 292 293 293 293 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1040.61956103367 -1040.78267111408 -0.163110080410 -1040.89192203799 -0.109250923910 -1038.18081862574 2.711103412250 -1040.78589138748 -2.605072761746 -1041.07706374892 -0.291172361439 -1041.09038739647 -0.013323647552 -1041.09348325388 -0.003095857401 -1041.09460202012 -0.001118766249 -1041.09461874023 -0.000016720102 -1041.09476292630 -0.000144186077 -1041.09477068533 -0.000007759029 -1041.09476312158 0.000007563748 -1041.09477305891 -0.000009937325 -1041.09477360741 -0.000000548498 -1041.09477362531 -0.000000017900 -1041.09477362547 -0.000000000168 -1041.09477362553 -0.000000000059 -1041.09477362551 0.000000000029 -1041.09477363 19 1.035628549989e+03 -6.790923092545e+03 2.529329867394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296392 IEndB= 296392 NGot= 402653184 MDV= 402464939 LenX= 402464939 LenY= 402373294 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652368 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= 770000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 7.34D+02 2.01D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 2.23D+02 2.40D+00. 153 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 6.14D-01 4.64D-02. 153 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 2.43D-04 8.46D-04. 91 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 4.26D-08 1.36D-05. 5 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 3.87D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 4.09D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 711 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.756 -0.027 302.968 11.554 -17.357 207.357 379.052 -8.599 592.372 44.960 -79.171 449.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12467.800S 2017-12-15T12:48:24.000+01:00 -18.77218 -18.74913 -9.97928 -9.97734 -9.93300 -9.92221 -9.91997 -9.91865 -9.91287 -9.91134 -9.91119 -9.91117 -9.91058 -9.91027 -9.90998 -9.90976 -9.90840 -9.90804 -9.90431 -9.89941 -9.89751 -9.89536 -9.88564 -9.88553 -9.87576 -0.94501 -0.93994 -0.79618 -0.78026 -0.76886 -0.72958 -0.71023 -0.69323 -0.68718 -0.67853 -0.67725 -0.66002 -0.63138 -0.59790 -0.59308 -0.55545 -0.55110 -0.54775 -0.53513 -0.52677 -0.52011 -0.50190 -0.48069 -0.47080 -0.45034 -0.44718 -0.43176 -0.42202 -0.41566 -0.40474 -0.40203 -0.39744 -0.39545 -0.38783 -0.37861 -0.37631 -0.37584 -0.37067 -0.36906 -0.35918 -0.35335 -0.34243 -0.33671 -0.33098 -0.32648 -0.32447 -0.32262 -0.31352 -0.31042 -0.30587 -0.30404 -0.30062 -0.29534 -0.29230 -0.29128 -0.28849 -0.27792 -0.27597 -0.25349 -0.23804 -0.23249 -0.22761 -0.22445 -0.21149 -0.19447 -0.09706 -0.04893 -0.04102 -0.03716 -0.03199 0.00221 0.03910 0.07955 0.08178 0.08864 0.09334 0.09605 0.09855 0.10613 0.11112 0.11541 0.12158 0.12478 0.12770 0.13052 0.13355 0.13719 0.14066 0.14189 0.14748 0.15132 0.15504 0.15952 0.16276 0.16975 0.17146 0.17586 0.17846 0.18220 0.18628 0.18838 0.19334 0.19843 0.20053 0.20215 0.21031 0.21440 0.22085 0.22439 0.22710 0.22786 0.23216 0.23490 0.24426 0.24832 0.25233 0.26157 0.26370 0.26587 0.27224 0.27394 0.27733 0.28268 0.28896 0.29414 0.30281 0.30843 0.30941 0.31309 0.32169 0.32445 0.32917 0.33584 0.33831 0.34337 0.34808 0.35651 0.35992 0.36269 0.36320 0.37003 0.37174 0.37849 0.38184 0.38414 0.39327 0.39685 0.40095 0.40357 0.40717 0.41106 0.41699 0.41816 0.42364 0.43169 0.43886 0.44340 0.44472 0.45130 0.46291 0.46737 0.47415 0.47895 0.48485 0.49269 0.49877 0.51024 0.51551 0.52060 0.53436 0.54400 0.56214 0.56973 0.57688 0.58983 0.59106 0.60013 0.60871 0.61376 0.62091 0.62342 0.63037 0.63728 0.64314 0.64848 0.66616 0.67194 0.68560 0.69478 0.71326 0.72056 0.73862 0.76515 0.78397 0.79571 0.81688 0.82831 0.85488 0.86085 0.87464 0.88241 0.88839 0.89495 0.90534 0.91431 0.92111 0.93037 0.94766 0.95443 0.96255 0.97786 0.99166 1.00645 1.00980 1.02354 1.03890 1.04497 1.04696 1.05984 1.06182 1.06922 1.08102 1.08203 1.09060 1.11487 1.12122 1.13090 1.13529 1.14122 1.16586 1.17324 1.18282 1.19160 1.19291 1.21909 1.23136 1.25175 1.26651 1.27427 1.29389 1.30097 1.30709 1.34864 1.38856 1.42684 1.44003 1.47159 1.51606 1.53855 1.55477 1.73169 1.80181 22.30175 22.39504 22.46545 22.53273 22.55369 22.55599 22.55771 22.57195 22.58615 22.60800 22.62706 22.64330 22.66153 22.66405 22.67968 22.68197 22.68763 22.69774 22.72495 22.73816 22.77279 22.78684 22.80056 41.56307 41.57060 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 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 -0.452198 -0.186549 -0.150956 -0.225537 0.228689 0.168119 -0.468452 -0.067740 0.483835 -0.496287 -0.369388 0.298334 -0.369637 -0.435197 -0.399563 -0.693377 -0.380211 -0.411136 -0.226445 -0.236706 -0.701487 -0.247747 -0.236791 -0.249219 -0.244033 0.270442 0.243833 0.223174 0.223769 0.216634 0.204051 0.209655 0.349259 0.242222 0.210862 0.245913 0.234387 0.209283 0.216909 0.219222 0.287453 0.247409 0.225821 0.226687 0.214294 0.210274 0.222751 0.229531 0.227488 0.228275 0.230083 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C C C C C C C C C C C C C C C C C -0.102939 -0.186549 -0.150956 0.044905 0.228689 0.168119 -0.001445 -0.067740 0.483835 -0.055884 0.044318 0.298334 0.083447 -0.189284 -0.165177 -0.047963 -0.092758 -0.163727 -0.000624 -0.010019 -0.054168 -0.018217 -0.009303 -0.020944 -0.013950 0.00000 -5.38776783e-01 1.22832660e+00 -1.19491239e-01 2.53755750e+02 -2.74144928e-02 3.02967771e+02 1.15542175e+01 -1.73571511e+01 2.07357413e+02 -8.4246 -0.0007 -0.0005 0.0004 4.2980 9.0908 21.0496 33.3446 38.4510 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0272 33.3022 38.4037 45.3951 47.8211 61.9550 64.1721 70.7474 79.0229 95.6684 114.5182 133.4205 163.7176 194.5934 216.1517 222.9572 226.3399 241.7201 248.1123 264.5291 268.9690 280.7316 283.2078 293.6646 347.9530 360.2039 383.8794 401.6552 405.8929 408.9603 456.1920 482.0849 507.7391 527.4957 612.4151 616.4358 620.6534 632.9103 654.7867 660.7047 705.1643 707.4928 713.7842 721.4011 738.9110 755.5584 769.3794 774.0611 805.4315 848.7487 852.5108 863.6526 877.2691 879.5888 894.6324 899.4878 924.7562 935.2988 943.9599 977.6545 986.3083 988.9390 989.5612 995.5838 1003.5265 1004.8843 1007.5908 1015.3938 1029.9655 1035.6754 1050.8528 1062.0769 1079.5109 1085.7054 1088.3429 1098.9657 1104.5492 1128.7855 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