Gaussian 09 GINC-KIMIK2031 CBGUSER 000149527 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 376.2311999999997 0 1 AuxInfo=1/0/N:20,27,14,29,26,28,10,12,8,24,13,25,9,23,11,19,18,21,16,22,15,17,7,5,3,6,1,4,2/CRV:4.3,5.3,6.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1,28.1/rA:49OOOO1O1O1OCCCC3CC3CC3C3C3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s8;s1s11;s3s13;s2s4s9;s15;s16s18;s14;s5s18;s6s19;s22;s21s23;s7s23;s24;s2;s25;s26s28;s8;s9;s10;s10;s12;s12;s14;s14;s20;s20;s20;s1;s3;s26;s27;s27;s27;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22444.inp" -scrdir="/scratch/" chk=000149527.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149527 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 16 16 16 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 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 16 18 18 19 20 20 20 21 22 23 23 24 25 26 26 27 27 27 28 28 29 15 41 17 27 16 42 17 21 22 25 49 9 10 14 30 11 17 31 12 32 33 13 15 13 34 35 16 20 36 37 18 19 19 21 22 38 39 40 24 23 24 25 26 28 29 43 44 45 46 29 47 48 1.3679 0.9685 1.3634 1.4311 1.3677 0.969 1.2235 1.2247 1.2249 1.3635 0.9688 1.5444 1.5328 1.5298 1.1008 1.5154 1.5046 1.0979 1.5275 1.091 1.0988 1.406 1.4061 1.5081 1.0944 1.0974 1.4047 1.5155 1.0971 1.0961 1.3996 1.3994 1.3928 1.4774 1.4776 1.0948 1.0922 1.0954 1.4771 1.4772 1.3963 1.4 1.4 1.3952 1.3951 1.0866 1.0941 1.0941 1.0931 1.3935 1.0869 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 17 16 25 9 9 9 10 10 14 8 8 8 11 11 17 8 8 8 12 12 32 9 9 13 10 10 10 13 13 34 11 11 12 8 8 8 20 20 36 1 1 11 3 3 13 2 2 4 15 15 19 16 16 18 14 14 14 38 38 39 5 5 18 6 6 19 22 22 24 21 21 23 7 7 23 24 24 29 2 2 2 44 44 45 25 25 29 26 26 28 1 2 3 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 41 27 42 49 10 14 30 14 30 30 11 17 31 17 31 31 12 32 33 32 33 33 13 15 15 13 34 35 34 35 35 12 16 16 20 36 37 36 37 37 11 18 18 13 19 19 4 9 9 19 21 21 18 22 22 38 39 40 39 40 40 18 24 24 19 23 23 24 25 25 23 26 26 23 28 28 29 43 43 44 45 46 45 46 46 29 47 47 28 48 48 110.9932 115.4454 110.5481 110.8079 110.5408 112.9578 107.5039 111.0373 107.2023 107.3141 112.5655 111.6141 107.4731 109.5652 107.5428 107.8664 110.6122 113.9542 108.9482 111.1795 107.5234 104.2198 121.6348 119.0445 119.2962 113.9638 105.775 109.2107 111.6403 108.1492 107.9305 121.8487 119.4823 118.5961 111.2883 109.0283 111.5437 108.7642 109.6989 106.3567 118.2418 120.9659 120.7922 117.9199 121.3294 120.7475 126.4118 109.5285 124.0596 119.831 119.6432 120.5258 119.8446 119.644 120.5111 111.3713 112.9563 109.5423 108.583 107.4607 106.6781 120.5197 120.4477 119.0326 120.5141 120.452 119.0339 120.4437 119.6256 119.9307 120.4526 119.6269 119.9205 123.0535 116.9829 119.9635 119.9702 121.3366 118.6931 110.2355 110.2143 108.0863 110.7469 108.7543 108.7357 120.1086 120.4175 119.4739 120.1064 119.9314 119.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 27 27 17 17 17 42 42 49 49 10 10 10 14 14 14 30 30 30 9 9 9 14 14 14 30 30 30 9 9 9 10 10 10 30 30 30 8 8 17 17 31 31 8 8 11 11 31 31 8 8 8 32 32 32 33 33 33 9 9 15 15 9 9 13 13 10 10 34 34 35 35 11 11 12 12 8 8 8 36 36 36 37 37 37 1 1 11 11 3 3 13 13 15 15 21 21 15 15 19 19 16 16 18 18 5 5 18 18 6 6 19 19 22 22 25 25 22 22 24 24 21 21 23 23 7 7 23 23 24 24 43 43 25 25 47 47 1 1 2 2 2 2 2 3 3 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 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 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 15 15 17 17 27 27 27 16 16 25 25 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 13 13 16 16 16 16 20 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 29 29 29 29 11 18 4 9 44 45 46 13 19 23 28 11 17 31 11 17 31 11 17 31 12 32 33 12 32 33 12 32 33 20 36 37 20 36 37 20 36 37 13 15 13 15 13 15 2 4 2 4 2 4 13 34 35 13 34 35 13 34 35 12 16 12 16 1 18 1 18 11 16 11 16 11 16 3 19 3 19 38 39 40 38 39 40 38 39 40 19 21 19 21 18 22 18 22 16 22 16 22 5 24 5 24 6 23 6 23 23 26 23 26 24 25 24 25 21 26 21 26 7 28 7 28 29 43 29 43 29 47 29 47 28 48 28 48 26 48 26 48 -164.6876 15.2784 -0.0085 179.9763 61.2446 -61.3069 179.9862 38.2043 -142.4331 0.1003 -179.9414 -47.9581 75.7333 -166.1878 -173.0611 -49.3697 68.7093 68.7424 -167.5662 -49.4872 61.5133 -64.6067 179.4986 -172.3017 61.5783 -54.3164 -55.3739 178.5061 62.6114 -53.8243 -173.7958 69.0476 -178.6578 61.3708 -55.7858 64.4829 -55.4885 -172.6451 19.7915 -162.0238 -105.0302 73.1546 137.9802 -43.8351 -62.4931 117.4921 62.8781 -117.1367 179.664 -0.3508 -45.1976 -168.217 75.8567 82.459 -40.5603 -156.4866 -164.0505 72.9301 -42.9961 -4.0696 179.0797 177.7502 0.8994 1.2889 -178.6771 179.5168 -0.4492 16.9271 -166.1952 136.6895 -46.4328 -104.7164 72.1613 178.4789 -0.8876 1.5256 -177.8409 -51.8053 70.7012 -170.5429 68.3225 -169.1711 -50.4152 -175.7302 -53.2237 65.5322 -179.9977 0.0474 -0.0327 -179.9875 -178.9387 0.9053 0.406 -179.7501 0.0574 -179.7851 -179.9881 0.1693 -0.153 179.8945 179.8924 -0.06 0.0215 179.9741 179.8644 -0.1831 -179.9899 0.0452 -0.0374 179.9976 -179.9618 0.0216 0.0856 -179.931 0.0215 179.9863 -179.9619 0.0029 -0.0193 -179.9765 179.9642 0.007 179.9552 -0.0219 -0.0099 -179.987 -179.9697 0.0291 -0.0101 179.9888 0.0069 -179.9907 179.9846 -0.013 0.0031 -179.9993 -179.9957 0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 294 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 49 49 49 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= 119010 LenC2= 18955 LenP2D= 58570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 8.56D-05 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00346 0.00373 0.00496 0.00541 0.00644 0.01021 0.01117 0.01171 0.01265 0.01423 0.01510 0.01551 0.01624 0.01653 0.01739 0.01809 0.01842 0.01919 0.02015 0.02068 0.02092 0.02118 0.02125 0.02137 0.02157 0.02160 0.02166 0.02174 0.02196 0.02852 0.02868 0.03450 0.03745 0.04241 0.04428 0.04587 0.04860 0.04960 0.05058 0.05585 0.05701 0.05772 0.06144 0.06508 0.08015 0.08105 0.08654 0.09308 0.09835 0.10228 0.10664 0.10755 0.11047 0.12341 0.12708 0.15027 0.15348 0.15945 0.15989 0.16000 0.16000 0.16002 0.16005 0.16022 0.16157 0.16301 0.17182 0.17765 0.18073 0.19511 0.21639 0.21966 0.22125 0.23606 0.23740 0.24104 0.24547 0.24951 0.24974 0.24995 0.24999 0.25000 0.25002 0.25144 0.25867 0.26487 0.27738 0.27802 0.28660 0.29181 0.29807 0.30532 0.30802 0.31000 0.31336 0.32096 0.32930 0.33282 0.33635 0.33761 0.33921 0.33977 0.34052 0.34110 0.34187 0.34225 0.34290 0.34342 0.34403 0.34452 0.34494 0.34639 0.35161 0.35200 0.35240 0.35392 0.37168 0.38839 0.40208 0.40780 0.41730 0.42605 0.43907 0.44512 0.44842 0.45281 0.45982 0.46395 0.46602 0.47032 0.48844 0.50204 0.51029 0.52126 0.53529 0.57053 0.63235 0.81881 0.88528 0.89108 0.93723 RFO step: Lambda=-9.18895341D-07. 1 2 3 0.00199767 0.00000216 0.00000000 0.00000086 0.00000015 0.00000015 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 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 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-2.82746 -1.91027 1.24677 2.38862 -0.73753 -1.62175 1.48676 0.58195 -2.59272 2.61427 -0.56041 -0.76925 -2.90655 1.35569 1.34487 -0.79243 -2.81338 -2.88893 1.25696 -0.76399 0.04220 -3.09347 -3.11506 0.03246 -0.03614 3.10632 3.12021 -0.02052 0.19326 -2.95417 2.31099 -0.83644 -1.93071 1.20504 3.10902 -0.02326 -0.02681 3.12410 -0.93427 1.18025 -3.02189 1.16432 -3.00435 -0.92330 -3.09435 -0.97982 1.10122 3.14089 0.00293 -0.00161 -3.13956 -3.13137 0.01384 0.00096 -3.13702 0.01117 -3.13387 -3.13420 0.00393 -0.00535 3.13628 3.13995 -0.00161 -0.00602 3.13518 3.13922 -0.00276 3.13972 0.00021 -0.00191 -3.14141 3.14049 0.00029 -0.00072 -3.14092 0.00305 -3.14064 -3.13993 -0.00044 0.00079 -3.14144 -3.13946 0.00149 3.13887 -0.00172 -0.00060 -3.14118 3.13945 -0.00135 -0.00152 3.14086 0.00059 -3.14094 3.14114 -0.00039 0.00048 -3.14118 3.14124 -0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000348 0.000045 0.009968 0.001997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.114156e-06 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 1 1 2 2 3 3 4 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 16 18 18 19 20 20 20 21 22 23 23 24 25 26 26 27 27 27 28 28 29 15 41 17 27 16 42 17 21 22 25 49 9 10 14 30 11 17 31 12 32 33 13 15 13 34 35 16 20 36 37 18 19 19 21 22 38 39 40 24 23 24 25 26 28 29 43 44 45 46 29 47 48 1.3702 1.0577 1.3984 1.4849 1.3918 0.992 1.2498 1.306 1.3006 1.3694 1.0481 1.5659 1.5446 1.548 1.1124 1.5218 1.5369 1.105 1.5445 1.106 1.106 1.4026 1.4302 1.5239 1.112 1.112 1.442 1.5443 1.1091 1.1077 1.4281 1.419 1.442 1.4639 1.4763 1.1071 1.1033 1.1051 1.4728 1.4747 1.4296 1.4391 1.4109 1.4224 1.4166 1.0933 1.1025 1.103 1.0988 1.406 1.0938 1.095 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 17 16 25 9 9 9 10 10 14 8 8 8 11 11 17 8 8 8 12 12 32 9 9 13 10 10 10 13 13 34 11 11 12 8 8 8 20 20 36 1 1 11 3 3 13 2 2 4 15 15 19 16 16 18 14 14 14 38 38 39 5 5 18 6 6 19 22 22 24 21 21 23 7 7 23 24 24 29 2 2 2 44 44 45 25 25 29 26 26 28 1 2 3 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 41 27 42 49 10 14 30 14 30 30 11 17 31 17 31 31 12 32 33 32 33 33 13 15 15 13 34 35 34 35 35 12 16 16 20 36 37 36 37 37 11 18 18 13 19 19 4 9 9 19 21 21 18 22 22 38 39 40 39 40 40 18 24 24 19 23 23 24 25 25 23 26 26 23 28 28 29 43 43 44 45 46 45 46 46 29 47 47 28 48 48 106.0941 115.3802 110.7372 106.047 109.0874 114.4649 105.4486 112.2074 107.9399 107.2654 111.4851 112.042 108.9195 112.1657 108.1529 103.6664 111.0906 109.491 109.9618 109.6139 109.2064 107.4009 123.4006 117.5455 119.0478 113.3668 108.1543 108.9934 110.1535 109.126 106.8336 121.3286 120.1077 118.5629 114.3069 107.2663 110.0097 109.3013 109.2943 106.3445 117.3068 121.5183 121.175 119.4601 118.8172 121.7207 122.5779 112.1139 125.2826 120.1063 118.0215 121.8718 117.8184 123.2315 118.9499 111.1991 111.0882 110.6426 108.664 107.6768 107.4246 120.2024 120.5502 119.2473 122.5285 118.7489 118.7224 122.1228 119.1387 118.7384 119.0852 120.0582 120.8564 121.574 118.5808 119.8452 119.6207 118.6802 121.6992 109.9347 110.3232 104.767 109.1624 111.2572 111.3356 120.1182 118.0724 121.8094 120.821 119.789 119.39 -DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 27 27 17 17 17 42 42 49 49 10 10 10 14 14 14 30 30 30 9 9 9 14 14 14 30 30 30 9 9 9 10 10 10 30 30 30 8 8 17 17 31 31 8 8 11 11 31 31 8 8 8 32 32 32 33 33 33 9 9 15 15 9 9 13 13 10 10 34 34 35 35 11 11 12 12 8 8 8 36 36 36 37 37 37 1 1 11 11 3 3 13 13 15 15 21 21 15 15 19 19 16 16 18 18 5 5 18 18 6 6 19 19 22 22 25 25 22 22 24 24 21 21 23 23 7 7 23 23 24 24 43 43 25 25 47 1 1 2 2 2 2 2 3 3 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 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 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 15 15 17 17 27 27 27 16 16 25 25 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 13 13 16 16 16 16 20 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 29 29 29 11 18 4 9 44 45 46 13 19 23 28 11 17 31 11 17 31 11 17 31 12 32 33 12 32 33 12 32 33 20 36 37 20 36 37 20 36 37 13 15 13 15 13 15 2 4 2 4 2 4 13 34 35 13 34 35 13 34 35 12 16 12 16 1 18 1 18 11 16 11 16 11 16 3 19 3 19 38 39 40 38 39 40 38 39 40 19 21 19 21 18 22 18 22 16 22 16 22 5 24 5 24 6 23 6 23 23 26 23 26 24 25 24 25 21 26 21 26 7 28 7 28 29 43 29 43 29 47 29 47 28 48 28 48 26 48 26 -179.9418 0.0358 2.7276 -179.0215 58.8961 -61.5464 178.5288 1.6824 -178.819 -0.0337 -180.0104 -48.8465 77.7944 -168.1117 -175.4904 -48.8495 65.2443 66.8617 -166.4974 -52.4036 63.6903 -57.5186 -175.2981 -168.3865 70.4046 -47.3748 -50.4084 -171.6173 70.6033 -59.4784 179.1769 63.9113 175.5063 54.1615 -61.104 57.1287 -64.2161 -179.4816 17.0739 -162.0123 -109.4994 71.4145 136.7936 -42.2925 -93.0203 85.1742 33.2516 -148.5539 149.6927 -32.1128 -44.1157 -166.5715 77.6322 77.0211 -45.4347 -161.2311 -165.5705 71.9737 -43.8226 2.4643 -177.2002 -178.4625 1.8729 -2.0857 177.9367 178.787 -1.1906 11.068 -169.2623 132.4081 -47.9223 -110.6056 69.064 178.1514 -1.3322 -1.5224 178.994 -53.5603 67.6013 -173.1737 66.6556 -172.1828 -52.9577 -177.3347 -56.1732 63.0519 179.9344 0.1466 -0.089 -179.8768 -179.4434 0.7397 0.0433 -179.7735 0.6501 -179.525 -179.5706 0.2544 -0.3019 179.5932 179.9142 -0.1906 -0.4189 179.7338 179.7663 -0.0811 179.8437 -0.0244 -0.0511 -179.9192 179.9872 0.0884 -0.1595 -180.0584 0.2245 -179.9086 -179.8763 -0.0093 -0.007 -180.0306 -179.9093 0.0671 179.8269 -0.1139 -0.0388 -179.9796 179.8999 -0.0633 -0.0772 179.9596 0.0294 -179.9594 179.9684 -0.0204 0.0288 -179.9824 179.9906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 376.2311999999997 AuxInfo=1/0/N:20,27,14,29,26,28,10,12,8,24,13,25,9,23,11,19,18,21,16,22,15,17,7,5,3,6,1,4,2/CRV:4.3,5.3,6.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1,28.1/rA:49OOOO1O1O1OCCCC3CC3CC3C3C3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s8;s1s11;s3s13;s2s4s9;s15;s16s18;s14;s5s18;s6s19;s22;s21s23;s7s23;s24;s2;s25;s26s28;s8;s9;s10;s10;s12;s12;s14;s14;s20;s20;s20;s1;s3;s26;s27;s27;s27;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.013600 0.000000 5.520133 5.296918 0.000000 3.220358 2.310076 6.829861 0.000000 2.515312 6.023590 5.988369 5.521399 0.000000 5.985329 6.917039 2.523941 8.099947 5.342973 0.000000 7.497186 9.076117 5.083677 10.002694 6.003227 2.562764 0.000000 4.282759 2.899298 5.054148 3.470403 6.553328 7.070505 9.434627 0.000000 2.791749 2.344014 4.926576 2.413093 5.139045 6.511716 8.678626 1.544442 0.000000 5.088236 2.825773 4.264585 4.309702 7.094078 6.551942 9.044060 1.532835 2.529068 0.000000 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0.000000 4.285130 3.318291 5.141450 3.316797 6.548602 7.271038 9.526102 0.000000 2.766047 2.436331 5.021923 2.478573 5.104401 6.710161 8.755972 1.565914 0.000000 5.063218 3.311918 4.381483 4.163334 7.097247 6.783466 9.178265 1.544572 2.533701 0.000000 2.391811 2.750841 3.726847 3.675087 4.225064 5.201561 7.240329 2.552140 1.521767 2.885072 0.000000 4.943278 3.828729 2.858128 5.117510 6.560226 5.337546 7.782844 2.547148 3.033280 1.544477 2.551854 0.000000 3.671100 3.432514 2.447581 4.789336 5.062239 4.395126 6.694341 2.907622 2.575443 2.564077 1.402574 1.523862 0.000000 5.253372 3.966787 6.646802 3.207894 7.667480 8.814154 11.056812 1.548045 2.618462 2.567021 3.951010 3.922783 4.435360 0.000000 1.370159 3.340773 4.212300 4.129571 2.794893 4.919389 6.576247 3.852969 2.524725 4.308258 1.430200 3.854816 2.441441 5.125113 0.000000 4.190338 4.460925 1.391789 6.016382 4.852453 2.954677 5.296621 4.332077 3.888351 3.889521 2.464907 2.550075 1.442023 5.869321 2.820647 0.000000 3.056937 1.398374 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1.476264 8.850352 2.929930 0.000000 5.140440 6.939619 4.370243 8.319487 3.695083 2.389812 2.451512 7.673985 6.679975 7.587702 5.218074 6.391283 5.035926 9.146307 4.310701 3.863736 7.308835 2.883105 2.538986 9.643030 2.501985 1.474683 0.000000 4.307374 6.608961 5.214153 7.710745 2.414564 3.702579 3.733973 7.541914 6.339862 7.698636 5.022587 6.714452 5.231404 8.913181 3.824671 4.363300 6.844673 2.533551 2.945484 9.231091 1.472816 2.541732 1.429587 0.000000 6.547509 8.296221 5.281739 9.742285 4.881868 2.803378 1.369420 9.050326 8.104588 8.884971 6.628135 7.607297 6.337022 10.541708 5.749734 5.057449 8.727674 4.322161 3.851336 11.057409 3.814186 2.512422 1.439063 2.468388 0.000000 5.175611 7.697942 6.600931 8.645150 2.844973 4.860327 4.214555 8.781380 7.496706 9.028613 6.277334 8.100820 6.603623 10.090412 4.977372 5.773945 7.899443 3.823828 4.356386 10.288674 2.498313 3.831505 2.470515 1.410921 2.845601 0.000000 4.492543 1.484933 6.724895 2.723729 6.215665 8.071015 9.844034 4.623229 3.804903 4.565087 4.192355 5.186018 4.855178 4.948971 4.553856 5.759078 2.437323 5.495685 6.061271 5.721657 6.272165 7.278796 7.872061 7.455249 9.168231 8.406520 0.000000 7.141512 9.185079 6.661711 10.492409 5.097212 4.225397 2.400487 10.105946 9.035763 10.061197 7.621562 8.858488 7.511701 11.552864 6.569020 6.318616 9.573709 5.181639 5.015166 11.951278 4.307189 3.816786 2.476200 2.834376 1.422423 2.454492 9.954111 0.000000 6.555106 8.917332 7.213644 9.999586 4.260721 5.058878 3.687254 9.981185 8.765814 10.117358 7.466508 9.065428 7.617558 11.345187 6.242848 6.608567 9.204772 4.977468 5.208763 11.600466 3.794271 4.318702 2.844290 2.443986 2.450980 1.416568 9.609771 1.406026 0.000000 4.508985 4.272621 5.029496 4.188777 6.624083 7.118774 9.357158 1.112421 2.148859 2.163717 2.795712 2.687173 3.005701 2.157809 4.004753 4.291959 3.478286 5.048819 5.180265 2.793928 6.320100 6.563198 7.576482 7.497030 8.917314 8.738348 5.643453 9.983372 9.898147 0.000000 2.487089 3.261258 5.730980 2.586126 4.880896 7.191962 9.083003 2.189780 1.104980 3.480038 2.141150 3.941439 3.350455 2.902629 2.669937 4.526494 2.094185 4.049162 4.831132 2.867108 4.986885 6.266521 6.896010 6.388287 8.325959 7.432627 4.481466 9.147551 8.752442 2.409440 0.000000 5.120121 2.614623 4.753590 3.786225 7.152957 7.046671 9.386917 2.179200 2.739278 1.106000 3.136338 2.180701 2.956125 2.895228 4.453625 4.218937 2.852153 5.374983 5.293875 4.336185 6.727693 6.630754 7.762759 7.824323 9.061424 9.122111 3.677684 10.204614 10.224480 3.079136 3.790614 0.000000 6.118729 4.281421 4.960821 4.949592 8.166816 7.504977 9.957923 2.185225 3.501724 1.105960 3.942485 2.175410 3.491575 2.720861 5.372357 4.709560 4.142184 6.236726 5.971097 4.174084 7.661811 7.255881 8.508681 8.701666 9.761792 10.050279 5.408036 10.983822 11.104850 2.568888 4.337820 1.782691 0.000000 5.675082 4.124889 2.676421 5.754378 7.110659 5.227272 7.697286 3.484519 3.921030 2.166120 3.340914 1.111963 2.173990 4.724506 4.524657 2.768262 4.585966 4.847458 4.133966 6.052418 6.287898 5.181344 6.546481 7.023564 7.661368 8.420722 5.314317 8.964748 9.288662 3.752389 4.911262 2.403011 2.570642 0.000000 5.539668 4.862197 2.929355 5.906151 7.068685 5.444931 7.900893 2.931851 3.660931 2.177155 3.205694 1.112039 2.160843 4.240933 4.437262 2.898522 4.818429 4.853047 4.230821 5.333129 6.295604 5.336334 6.671519 7.088728 7.819276 8.477958 6.250826 9.101992 9.382305 2.652128 4.383118 3.074610 2.401189 1.785856 0.000000 6.242865 4.824829 6.900089 4.271910 8.606057 9.238992 11.571943 2.155409 3.542814 2.729425 4.704946 4.095419 4.920426 1.109108 5.979157 6.316899 4.039171 7.172230 7.331317 2.178847 8.436892 8.746695 9.804504 9.692500 11.163102 10.920462 5.789198 12.244383 12.128965 2.478723 3.880639 3.196913 2.418910 4.812853 4.217646 0.000000 5.440040 3.514790 7.031016 2.724475 7.874195 9.179030 11.404419 2.190227 2.905818 2.827422 4.267267 4.300075 4.799240 1.107742 5.392554 6.235079 2.720793 6.697681 7.075338 2.177742 7.855150 8.536372 9.464298 9.193010 10.866950 10.346984 4.230109 11.857573 11.618653 3.085194 3.336669 2.716719 3.032598 4.926829 4.831850 1.774458 0.000000 5.399530 5.486154 7.545096 4.188865 7.691021 9.433567 11.497897 2.827009 3.445773 4.248996 4.678773 5.190336 5.373057 2.201618 5.527553 6.666760 4.232914 6.792776 7.306420 1.107096 7.787901 8.710931 9.497452 9.118831 10.880660 10.171251 6.537730 11.773609 11.449414 2.568051 2.981969 4.852477 4.417854 6.203082 5.183904 2.578137 3.107055 0.000000 4.602857 4.436215 7.778465 2.630807 7.018715 9.510763 11.475558 2.931192 2.914180 4.361032 4.373363 5.435429 5.379150 2.197312 5.038725 6.714981 3.075545 6.441228 7.191291 1.103251 7.310133 8.643285 9.297447 8.742181 10.728148 9.710351 5.232617 11.526087 11.064685 3.258089 2.402874 4.580011 4.802512 6.359924 5.780728 3.101069 2.505621 1.795708 0.000000 6.298433 5.603394 8.658341 3.972639 8.725731 10.674010 12.793283 3.545084 4.199499 4.751352 5.656810 6.037015 6.387504 2.193027 6.558141 7.787183 4.397125 7.924100 8.484444 1.105058 8.916755 9.941975 10.740842 10.312991 12.157583 11.350802 6.323327 13.046178 12.675310 3.769158 3.930138 5.043161 4.786485 6.897775 6.220470 2.480574 2.544053 1.785995 1.780020 0.000000 1.057690 4.354165 5.987308 4.533744 1.501394 6.082292 7.145312 5.320438 3.815218 6.041678 3.257395 5.776548 4.390402 6.306388 1.949238 4.616852 4.035665 2.418307 3.855036 6.282141 2.218565 4.817721 4.696850 3.645588 6.032670 4.315358 5.164532 6.450299 5.723156 5.482599 3.500847 6.083176 7.107434 6.445399 6.343024 7.293288 6.486403 6.340245 5.548078 7.274362 0.000000 5.991847 5.439460 0.992027 7.098941 6.826550 3.605474 6.101248 4.782946 4.951368 3.824898 3.870118 2.309689 2.474275 6.214619 4.651194 1.974575 5.868282 4.424093 3.256314 7.334862 5.756667 3.884016 5.351181 6.137762 6.271539 7.536650 6.687969 7.653418 8.191841 4.688376 5.746659 4.249007 4.238502 1.960236 2.279557 6.334148 6.599451 7.253691 7.584843 8.283109 6.533700 0.000000 4.969381 7.717896 7.326218 8.422020 2.498627 5.820228 5.307790 8.898850 7.518800 9.296246 6.457217 8.518848 6.997222 10.104462 5.067297 6.356236 7.815108 4.147532 4.970786 10.169220 2.691876 4.699948 3.450057 2.160216 3.938717 1.093277 8.336858 3.452729 2.197608 8.892254 7.336118 9.356886 10.347871 8.920236 8.942148 11.001043 10.328266 10.079155 9.496871 11.196887 3.990817 8.218857 0.000000 4.219523 2.129981 7.320744 2.702882 5.796997 8.400867 9.979111 5.195261 4.136512 5.382981 4.524233 5.950364 5.400998 5.485088 4.577921 6.231589 2.714786 5.519896 6.307093 6.000395 6.064722 7.483619 7.882512 7.280168 9.175063 8.086259 1.102476 9.821941 9.331120 6.150539 4.583537 4.602374 6.283052 6.179519 6.983970 6.429431 4.811516 6.798286 5.328535 6.597531 4.753435 7.399123 7.884723 0.000000 5.284604 2.135279 7.414479 2.710162 7.189258 8.975993 10.848498 4.697536 4.165529 4.646820 4.842583 5.542836 5.470800 4.691542 5.389955 6.516082 2.740241 6.436227 6.963173 5.481646 7.276528 8.231660 8.895841 8.497929 10.207212 9.467411 1.103018 11.024648 10.687102 5.784285 4.824135 3.700488 5.323001 5.671333 6.569374 5.451296 3.793750 6.414574 5.071507 5.913239 6.038457 7.251850 9.379209 1.797340 0.000000 5.046916 2.060157 6.530358 3.789337 6.468227 7.773153 9.495171 5.253206 4.495380 4.904060 4.580794 5.312905 4.997035 5.733580 4.905563 5.702003 3.316542 5.610951 5.998847 6.651453 6.377601 7.081821 7.695402 7.405594 8.904684 8.363801 1.098828 9.714291 9.467591 6.249858 5.281946 3.943949 5.724770 5.222838 6.419004 6.482490 5.037184 7.427996 6.234959 7.279040 5.618119 6.512709 8.388039 1.816948 1.818245 0.000000 8.234753 10.209851 7.419300 11.569923 6.173350 4.853636 2.603121 11.121587 10.090075 11.020748 8.656357 9.766614 8.469825 12.586268 7.641088 7.216835 10.636861 6.241772 5.972473 13.008536 5.400709 4.675243 3.455247 3.927927 2.164239 3.455497 10.957737 1.093778 2.189629 10.978600 10.219095 11.168827 11.915057 9.815206 9.971292 13.250375 12.897760 12.812926 12.602855 14.106276 7.540728 8.404480 4.373656 10.839878 12.031571 10.667637 0.000000 7.325854 9.794043 8.308479 10.778582 4.920494 6.128268 4.563102 10.937778 9.673281 11.132367 8.429354 10.120089 8.655914 12.263495 7.151825 7.684850 10.055560 5.952680 6.277884 12.446512 4.674434 5.413652 3.939278 3.435573 3.439802 2.178736 10.410434 2.164952 1.094989 10.859067 9.597930 11.221166 12.134535 10.359352 10.445148 13.079449 12.522555 12.294890 11.858258 13.507085 6.418714 9.286083 2.535119 10.050162 11.491532 10.279940 2.520038 0.000000 7.175894 8.312433 4.172450 9.983828 6.080451 1.543034 1.048083 8.754800 8.099232 8.315446 6.578720 6.879457 5.890131 10.296184 6.087681 4.460354 8.840613 4.743327 3.703865 11.016002 4.826177 2.263891 2.422530 3.843319 1.940949 4.635105 9.286344 3.250367 4.391901 8.582877 8.503505 8.549667 9.047858 6.748923 6.968260 10.752680 10.654685 10.823769 10.867754 12.103144 6.925069 5.097555 5.705536 9.520497 10.247941 8.934633 3.615388 5.362983 0.000000 0.3445324 0.0960718 0.0835953 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= 316 316 316 316 316 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 119010 LenC2= 18864 LenP2D= 58007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 9.14D-05 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 314 314 314 314 314 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1374.66943339701 -1374.83965807172 -0.170224674714 -1374.98568670776 -0.146028636035 -1374.02994857059 0.955738137164 -1375.12328812390 -1.093339553305 -1375.20143809894 -0.078149975042 -1375.20703954930 -0.005601450356 -1375.20735253238 -0.000312983086 -1375.20739658001 -0.000044047624 -1375.20740587855 -0.000009298546 -1375.20750619001 -0.000100311454 -1375.20753087181 -0.000024681805 -1375.20752447576 0.000006396056 -1375.20753134635 -0.000006870592 -1375.20753158947 -0.000000243119 -1375.20753159036 -0.000000000895 -1375.20753159095 -0.000000000587 -1375.20753159098 -0.000000000034 -1375.20753159105 -0.000000000067 -1375.20753159 19 1.370991892863e+03 -8.882181770961e+03 3.302137729008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 939524096 MDV= 939300659 LenX= 939300659 LenY= 939191318 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. -1.32994194e+00 8.57934069e-01 7.96439075e-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 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043685722 0.011918607 -0.003958965 0.005908466 0.014404256 0.007522770 0.021359899 0.013894850 -0.004753324 -0.014782032 -0.034786614 0.014395798 -0.017951210 -0.087197000 -0.005366128 0.029471442 0.080862490 0.010380442 0.036138782 -0.008183408 0.002041130 -0.002865492 0.009525380 0.014290968 0.005811148 0.005726065 -0.017760081 -0.004309582 0.011470586 -0.010427929 -0.010317060 0.010924278 0.000457586 -0.004836093 -0.005931460 0.003708064 -0.013222704 -0.010549651 -0.003865127 0.003128088 -0.001214158 -0.003488863 -0.001404166 -0.010495958 -0.000001107 -0.004115494 -0.006144957 0.002954017 0.010885845 0.012055549 -0.028044430 0.013970171 -0.014340762 -0.001130276 0.017200123 0.019743138 0.000650540 -0.012127427 -0.007905544 -0.004468760 0.013838108 0.071002511 0.007465456 -0.017141260 -0.065766301 -0.007860023 -0.020959790 0.010764149 0.000227871 -0.002315891 -0.013202100 -0.002855268 0.011148682 0.011383179 0.001972738 -0.003810239 -0.013967143 -0.001701714 -0.005653085 -0.004023420 0.023742860 0.017720990 -0.007604425 0.000462176 0.005506689 -0.001031496 0.000387058 0.003073555 0.000055080 -0.006039948 -0.000032687 -0.006787598 0.002419458 0.001619281 -0.008126829 0.004597816 -0.004772789 0.004470379 -0.004742704 0.005162015 0.009263339 0.005096648 0.002818658 0.005974200 -0.004504949 -0.002490552 0.006941956 -0.001083492 -0.000585678 -0.000154852 0.008315091 0.002814420 0.000362699 -0.007028895 0.004189109 -0.005328099 0.002771359 -0.006791982 -0.003093754 -0.002501492 0.031061415 -0.019446970 -0.001771805 -0.015224891 0.012481157 0.006414410 -0.006549242 -0.003293300 -0.000913530 0.000740862 -0.007128812 0.002062699 -0.004964251 -0.005997162 0.001213434 0.001694813 0.006288993 0.000443538 0.003096925 0.005558220 0.000803670 0.004509907 -0.003449484 -0.000035196 -0.031960074 0.020080196 -0.000493594 0.087197000 0.016917070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1375.25617002094 -1375.25618551493 -0.000015493988 -1375.25617519560 0.000010319327 -1375.25618647985 -0.000011284244 -1375.25618694417 -0.000000464326 -1375.25618696827 -0.000000024096 -1375.25618697541 -0.000000007139 -1375.25618697579 -0.000000000387 -1375.25618697575 0.000000000045 -1375.25618697579 -0.000000000042 -1375.25618698 10 1.368846419601e+03 -8.793387969744e+03 3.258938659253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 939524096 MDV= 939300659 LenX= 939300659 LenY= 939191318 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 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-0.089567 -0.065547 -0.052415 -0.038390 -0.000512 0.005530 0.013881 0.031936 0.062709 0.075077 0.077678 0.082674 0.085728 0.091740 0.102915 0.107096 0.111429 0.114210 0.123520 0.125577 0.131648 0.136372 0.138261 0.142376 0.145195 0.149561 0.152739 0.155101 0.157657 0.162383 0.164554 0.171700 0.179085 0.179583 0.184647 0.191309 0.192932 0.197781 0.202019 0.208485 0.211162 0.212902 0.217497 0.220003 0.224157 0.226962 0.235363 0.238639 0.241510 0.246213 0.248373 0.254247 0.261365 0.266999 0.272900 0.278190 0.280155 0.282963 0.286900 0.294332 0.297204 0.303251 0.307741 0.311604 0.316382 0.325566 0.327348 0.333175 0.338945 0.341330 0.346444 0.349380 0.354538 0.357096 0.357898 0.365446 0.369815 0.372298 0.374156 0.376737 0.382565 0.387305 0.392015 0.396389 0.401189 0.411861 0.419853 0.427536 0.434679 0.438227 0.440318 0.447425 0.461358 0.465635 0.469380 0.473035 0.478623 0.489236 0.499463 0.504423 0.508986 0.518187 0.518891 0.522223 0.527620 0.531228 0.540500 0.552576 0.563199 0.565583 0.576335 0.584202 0.593569 0.600769 0.611328 0.619382 0.620184 0.646160 0.653817 0.660352 0.673736 0.698326 0.701724 0.711737 0.727852 0.733133 0.734717 0.749260 0.765217 0.768732 0.782515 0.802332 0.811074 0.825871 0.829404 0.830635 0.833498 0.849046 0.861066 0.877587 0.886535 0.893873 0.907391 0.915885 0.930202 0.941764 0.956936 0.961206 0.972706 0.985752 0.992482 1.004032 1.010914 1.019088 1.034587 1.041630 1.043045 1.051736 1.064487 1.068999 1.080747 1.083399 1.094873 1.098725 1.100505 1.112984 1.121982 1.131734 1.144055 1.154068 1.166647 1.176562 1.189708 1.190765 1.201249 1.215265 1.220911 1.236977 1.244253 1.254432 1.265888 1.295872 1.338709 1.346258 1.360012 1.383177 1.454585 1.513593 1.517249 1.639002 1.689211 1.707525 1.740460 1.771781 1.777163 1.815254 22.245110 22.429705 22.464361 22.496167 22.509345 22.537223 22.549753 22.570650 22.582460 22.603325 22.619680 22.643246 22.646397 22.667370 22.678937 22.698587 22.714398 22.722885 22.747678 22.749751 22.779915 22.820455 41.495208 41.506021 41.527397 41.547028 41.552416 41.563991 41.572405 29.115771 29.115921 29.115506 29.115714 29.117073 29.116834 29.116457 15.956221 15.953954 15.954676 15.954505 15.953171 15.955187 15.958405 15.952849 15.952005 15.951943 15.951095 15.951693 15.956527 15.954808 15.951358 15.955490 15.958339 15.954085 15.953720 15.956636 15.957826 15.957168 2.487445 2.549920 2.426393 2.444699 2.681606 2.695507 2.826845 1.582365 1.564524 1.488165 1.548967 1.566227 1.589691 1.843984 1.757177 1.573744 1.595716 1.656651 1.669844 1.501592 1.602136 1.758903 1.489883 1.646511 1.562411 1.553710 1.733982 1.665101 1.516961 1.560552 1.461931 1.721482 1.533201 1.281182 1.441149 1.281216 1.578456 1.467587 1.288899 1.191667 1.460437 1.732700 2.106447 1.488642 1.801529 1.405349 1.588493 1.480770 1.357928 1.287856 1.407837 1.541602 1.536402 1.598018 1.680688 1.639647 2.027671 1.432999 2.047229 1.827607 1.602449 2.252402 1.577393 1.295505 1.427257 1.375590 1.881300 2.303119 1.680087 1.345969 2.499524 2.242830 2.555407 1.850834 1.880775 1.907811 1.874764 1.629314 2.173729 1.808642 1.791197 2.008714 1.648605 1.908900 1.273281 1.583160 1.480218 1.594537 1.610631 1.527419 1.200239 1.916122 1.640469 1.482325 1.304437 1.404990 1.522963 1.501475 2.041056 1.565214 1.259762 1.504089 1.498755 1.341441 1.547158 1.509318 1.659822 1.421689 1.716466 1.602449 2.150103 1.551127 1.724972 1.567998 1.668520 1.545750 1.472387 1.520465 1.403377 2.028032 1.391411 1.556908 1.915271 1.363884 1.728899 2.008177 1.234605 1.588995 1.770176 1.663792 1.580053 1.754540 1.383311 1.867504 2.082148 1.943948 1.907749 1.816172 1.753650 1.822794 2.069289 1.780238 1.940749 1.923993 1.936010 1.866008 1.994086 1.616285 1.890820 1.870437 1.811796 1.750652 1.836244 1.918529 1.699593 2.074781 1.889011 2.273407 1.865561 1.807521 1.896158 2.113324 1.903846 2.089654 1.972854 2.271487 2.132524 2.382531 2.282386 2.561955 2.365718 2.344110 1.863931 2.192275 1.987942 2.509341 2.117861 2.296075 2.112035 2.253063 2.064453 1.964224 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6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 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 1.13230 0.85941 0.94639 0.90551 1.22229 1.00452 1.22589 0.38461 0.21463 0.49093 1.13242 0.85924 0.95225 0.89838 1.23181 1.20839 0.96953 0.44000 0.42888 0.15000 1.13234 0.85935 0.95558 0.89665 1.16577 0.99594 1.28547 0.33405 0.21903 0.50249 1.13253 0.85913 0.97564 0.86119 1.03265 1.03704 1.30778 0.30751 0.27685 0.44047 1.13247 0.85926 0.95924 0.90171 1.27481 1.06206 1.04818 0.43040 0.25068 0.41081 1.13249 0.85921 0.96394 0.89905 1.27873 1.07400 1.02407 0.41524 0.25046 0.39832 1.13231 0.85941 0.94897 0.89769 1.21781 1.00149 1.23298 0.39140 0.21241 0.49567 1.17435 0.81405 0.72139 0.58951 0.87111 0.84288 0.89294 0.02540 0.00207 0.11357 1.17424 0.81385 0.71583 0.72153 0.86143 0.91814 0.87882 0.02283 0.09569 0.15471 1.17426 0.81413 0.71830 0.66579 0.85993 0.88738 0.91958 0.11595 0.14427 0.19710 1.17433 0.81365 0.74821 0.47732 0.90281 0.91745 0.77911 -0.10182 -0.13133 0.20568 1.17423 0.81416 0.71612 0.68956 0.87335 0.88956 0.91923 0.13403 0.19764 0.20904 1.17433 0.81372 0.74533 0.45951 0.89656 0.91970 0.77963 -0.12321 -0.12425 0.23851 1.17429 0.81420 0.72146 0.64892 0.85636 0.89302 0.90836 0.12789 0.10993 0.16071 1.17440 0.81365 0.76646 0.40022 0.95017 0.81013 0.78090 0.19556 0.05870 0.18963 1.17440 0.81372 0.76387 0.41001 0.95217 0.77891 0.80548 0.17222 0.03406 0.19049 1.17467 0.81377 0.80483 0.28806 0.77646 0.79982 0.84385 0.12296 0.12088 0.02108 1.17419 0.81376 0.73558 0.49536 0.90466 0.90708 0.83994 -0.03151 -0.21695 0.26279 1.17424 0.81374 0.74018 0.51011 0.90206 0.90608 0.82811 -0.09146 -0.23240 0.23933 1.17423 0.81435 0.72273 0.69916 0.92043 0.89628 0.89231 0.22742 0.18538 0.18864 1.17452 0.81359 0.77975 0.39109 0.94663 0.84902 0.70208 0.14860 0.11755 0.18509 1.17452 0.81363 0.77908 0.37570 0.93081 0.85452 0.71277 0.10692 0.09161 0.17948 1.17422 0.81378 0.73872 0.50625 0.90092 0.91178 0.82987 -0.01554 -0.12138 0.26619 1.17431 0.81371 0.75096 0.48265 0.91146 0.92308 0.78613 -0.13910 -0.30580 0.22163 1.17446 0.81381 0.77445 0.34358 0.94001 0.81790 0.76746 0.02701 0.02361 0.18384 1.17435 0.81398 0.75164 0.57398 0.91299 0.95924 0.74626 0.06759 0.20836 0.21891 1.17437 0.81431 0.75167 0.67762 0.95883 0.93654 0.73367 0.18411 0.17894 0.10089 1.17437 0.81405 0.75398 0.55725 0.94170 0.91401 0.76233 0.16713 0.02948 0.23991 1.17443 0.81409 0.75747 0.53302 0.93427 0.93125 0.73429 0.04551 0.03065 0.23773 0.51464 0.27208 0.50651 0.17675 0.51211 0.23978 0.51386 0.27291 0.51070 0.25970 0.50893 0.24071 0.51452 0.28726 0.51367 0.26709 0.51097 0.28678 0.50970 0.22710 0.51079 0.27247 0.42903 0.17790 0.48241 0.14161 0.51035 0.19566 0.50893 0.23959 0.51003 0.25063 0.51291 0.25394 0.50996 0.22723 0.51480 0.24492 0.43371 0.17950 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 O O O 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 H H H H H H H H H H H H H H H H H H H H -0.386476 -0.270905 -0.346677 -0.230790 -0.329626 -0.295504 -0.390130 -0.047273 -0.357069 -0.496688 0.214611 -0.616912 0.220164 -0.415119 -0.139821 -0.095332 0.233615 0.115094 0.209997 -0.720931 -0.107917 -0.019053 -0.004803 0.380970 0.133865 -0.427308 -0.510950 -0.354201 -0.192711 0.213278 0.316747 0.248109 0.213229 0.229603 0.250358 0.198222 0.219242 0.202252 0.263200 0.216741 0.393067 0.375976 0.293988 0.251484 0.239346 0.233151 0.262818 0.240282 0.386786 0.00000 -1.37990675e+00 8.03924289e-01 2.98468076e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5074 2.0434 0.7586 4.1295 -164.3711 -173.6318 -159.3822 -32.4072 -2.2381 -3.7020 1.4240 -7.8368 6.4128 -32.4072 -2.2381 -3.7020 100.7986 25.7245 24.4210 0.8299 -39.5344 2.7260 -25.7318 -13.3019 -4.1228 4.8320 -12581.7891 -2787.9941 -978.1317 -805.8018 -77.7463 -284.6098 100.3770 -227.6182 66.7526 -2752.9770 -2280.9179 -652.8098 8.8366 -18.8256 47.6022 0 -1375.256187 5.215E-9 6.992E-5 1.0586951,-5.8264571,4.767762,-24.093981,-1.6639406,-2.7523483 C01 [X(C22H20O7)] -1.3799067 0.8039243 0.2984681 @ 0.000074785 -0.000023074 0.000025315 -0.000022386 0.000081413 -0.000107265 0.000019531 0.000019777 -0.000005850 0.000001947 0.000053467 0.000017216 -0.000087176 -0.000100313 0.000044403 0.000090233 -0.000066085 0.000086029 -0.000330130 0.000291156 -0.000034925 0.000061988 0.000000928 0.000007401 -0.000010498 0.000023725 -0.000031466 0.000038708 0.000010702 -0.000009566 0.000035641 -0.000008391 -0.000000210 -0.000011331 -0.000034537 -0.000046000 -0.000017209 0.000035747 -0.000008881 -0.000018688 0.000006023 -0.000038786 -0.000015427 0.000070059 -0.000001817 -0.000020569 -0.000063330 0.000022160 0.000059667 -0.000115359 0.000068477 -0.000015098 -0.000114099 0.000055551 0.000012195 0.000076714 0.000082992 -0.000008201 0.000012989 0.000018897 0.000064970 0.000236892 -0.000090864 0.000046234 0.000047531 -0.000315980 0.000041290 0.000047779 0.000105061 0.000000616 -0.000041363 0.000030881 -0.000101208 -0.000121799 -0.000017111 0.000046849 -0.000006490 -0.000003380 -0.000013159 -0.000050116 0.000089215 -0.000018998 0.000026557 -0.000007930 -0.000017916 -0.000029723 -0.000001785 -0.000018119 -0.000003827 0.000026527 -0.000001615 0.000008918 0.000007354 -0.000006684 -0.000009736 0.000011286 0.000001931 -0.000003959 -0.000020797 -0.000000183 0.000016342 0.000028932 0.000005616 -0.000000236 0.000010290 -0.000026132 -0.000011002 0.000016331 -0.000002949 0.000009237 0.000008850 0.000003439 0.000005611 -0.000006597 -0.000009304 0.000009419 0.000008946 0.000004149 0.000004892 0.000004822 -0.000050711 -0.000086128 -0.000028828 -0.000025350 -0.000007196 -0.000007730 -0.000017144 0.000000679 -0.000006248 -0.000006657 0.000006774 -0.000013364 0.000001249 0.000018541 -0.000007727 0.000008572 0.000008305 -0.000008442 0.000000668 0.000014605 -0.000004135 -0.000003500 -0.000001320 0.000001261 0.000256067 -0.000246696 0.000047487 376.2311999999997 AuxInfo=1/0/N:20,27,14,29,26,28,10,12,8,24,13,25,9,23,11,19,18,21,16,22,15,17,7,5,3,6,1,4,2/CRV:4.3,5.3,6.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1,28.1/rA:49OOOO1O1O1OCCCC3CC3CC3C3C3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s8;s1s11;s3s13;s2s4s9;s15;s16s18;s14;s5s18;s6s19;s22;s21s23;s7s23;s24;s2;s25;s26s28;s8;s9;s10;s10;s12;s12;s14;s14;s20;s20;s20;s1;s3;s26;s27;s27;s27;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000149527 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H20O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 376.2311999999997 0 1 AuxInfo=1/0/N:20,27,14,29,26,28,10,12,8,24,13,25,9,23,11,19,18,21,16,22,15,17,7,5,3,6,1,4,2/CRV:4.3,5.3,6.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1,28.1/rA:49OOOO1O1O1OCCCC3CC3CC3C3C3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s8;s1s11;s3s13;s2s4s9;s15;s16s18;s14;s5s18;s6s19;s22;s21s23;s7s23;s24;s2;s25;s26s28;s8;s9;s10;s10;s12;s12;s14;s14;s20;s20;s20;s1;s3;s26;s27;s27;s27;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23404.inp" -scrdir="/scratch/" chk=000149527-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 000149527 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 16 16 16 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 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000334 0.000080 0.059217 0.018671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.575654e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2790.3466927948 330 776 330 104 104 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2311999999997 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2.614623 4.753590 3.786225 7.152957 7.046671 9.386917 2.179200 2.739278 1.106000 3.136338 2.180701 2.956125 2.895227 4.453625 4.218937 2.852153 5.374982 5.293876 4.336185 6.727693 6.630754 7.762759 7.824322 9.061423 9.122110 3.677684 10.204614 10.224479 3.079136 3.790614 0.000000 6.118729 4.281421 4.960820 4.949592 8.166817 7.504976 9.957923 2.185225 3.501724 1.105959 3.942485 2.175410 3.491575 2.720861 5.372358 4.709559 4.142185 6.236725 5.971097 4.174084 7.661811 7.255880 8.508681 8.701665 9.761792 10.050278 5.408037 10.983822 11.104850 2.568888 4.337820 1.782691 0.000000 5.675082 4.124888 2.676421 5.754377 7.110658 5.227271 7.697286 3.484519 3.921029 2.166120 3.340913 1.111962 2.173989 4.724505 4.524657 2.768261 4.585966 4.847457 4.133966 6.052418 6.287897 5.181343 6.546481 7.023563 7.661368 8.420721 5.314316 8.964748 9.288662 3.752389 4.911262 2.403011 2.570642 0.000000 5.539668 4.862197 2.929354 5.906151 7.068685 5.444930 7.900893 2.931852 3.660931 2.177155 3.205694 1.112040 2.160843 4.240933 4.437262 2.898521 4.818429 4.853046 4.230821 5.333129 6.295604 5.336334 6.671519 7.088727 7.819276 8.477957 6.250826 9.101992 9.382304 2.652128 4.383118 3.074611 2.401189 1.785856 0.000000 6.242865 4.824829 6.900089 4.271910 8.606057 9.238991 11.571943 2.155408 3.542814 2.729425 4.704946 4.095419 4.920426 1.109108 5.979157 6.316899 4.039171 7.172229 7.331317 2.178847 8.436891 8.746694 9.804503 9.692499 11.163101 10.920462 5.789198 12.244382 12.128964 2.478723 3.880639 3.196913 2.418911 4.812853 4.217646 0.000000 5.440040 3.514791 7.031016 2.724475 7.874195 9.179030 11.404419 2.190227 2.905819 2.827422 4.267268 4.300076 4.799240 1.107742 5.392555 6.235079 2.720794 6.697681 7.075339 2.177743 7.855150 8.536372 9.464298 9.193010 10.866950 10.346984 4.230110 11.857573 11.618653 3.085195 3.336668 2.716720 3.032599 4.926830 4.831851 1.774458 0.000000 5.399529 5.486154 7.545096 4.188864 7.691020 9.433566 11.497897 2.827008 3.445773 4.248997 4.678772 5.190336 5.373057 2.201618 5.527553 6.666760 4.232914 6.792776 7.306420 1.107095 7.787900 8.710931 9.497451 9.118830 10.880659 10.171250 6.537731 11.773609 11.449413 2.568051 2.981969 4.852477 4.417854 6.203082 5.183905 2.578137 3.107055 0.000000 4.602858 4.436215 7.778465 2.630806 7.018715 9.510762 11.475558 2.931192 2.914180 4.361032 4.373363 5.435429 5.379149 2.197311 5.038725 6.714981 3.075546 6.441228 7.191291 1.103251 7.310133 8.643285 9.297447 8.742181 10.728148 9.710350 5.232617 11.526088 11.064685 3.258089 2.402873 4.580010 4.802512 6.359924 5.780728 3.101068 2.505621 1.795707 0.000000 6.298434 5.603395 8.658342 3.972639 8.725732 10.674011 12.793284 3.545084 4.199500 4.751353 5.656810 6.037016 6.387504 2.193028 6.558142 7.787184 4.397126 7.924101 8.484445 1.105058 8.916756 9.941975 10.740842 10.312991 12.157584 11.350802 6.323328 13.046179 12.675310 3.769158 3.930138 5.043162 4.786486 6.897776 6.220471 2.480575 2.544054 1.785996 1.780020 0.000000 1.057689 4.354165 5.987308 4.533743 1.501395 6.082291 7.145312 5.320438 3.815217 6.041678 3.257395 5.776548 4.390401 6.306387 1.949238 4.616852 4.035664 2.418307 3.855036 6.282140 2.218565 4.817721 4.696850 3.645588 6.032670 4.315358 5.164532 6.450299 5.723156 5.482598 3.500847 6.083175 7.107434 6.445398 6.343024 7.293287 6.486402 6.340244 5.548078 7.274362 0.000000 5.991847 5.439460 0.992026 7.098942 6.826550 3.605473 6.101248 4.782947 4.951368 3.824899 3.870117 2.309688 2.474275 6.214619 4.651194 1.974575 5.868282 4.424093 3.256313 7.334862 5.756666 3.884015 5.351181 6.137761 6.271538 7.536649 6.687969 7.653418 8.191841 4.688376 5.746659 4.249007 4.238501 1.960236 2.279557 6.334148 6.599452 7.253691 7.584843 8.283110 6.533699 0.000000 4.969380 7.717896 7.326218 8.422019 2.498627 5.820227 5.307789 8.898850 7.518799 9.296246 6.457217 8.518848 6.997222 10.104461 5.067297 6.356236 7.815108 4.147532 4.970785 10.169220 2.691876 4.699948 3.450056 2.160215 3.938717 1.093277 8.336858 3.452729 2.197607 8.892254 7.336118 9.356885 10.347871 8.920235 8.942147 11.001043 10.328266 10.079154 9.496871 11.196888 3.990817 8.218856 0.000000 4.219524 2.129981 7.320744 2.702882 5.796997 8.400866 9.979110 5.195261 4.136512 5.382981 4.524233 5.950364 5.400997 5.485087 4.577921 6.231588 2.714786 5.519896 6.307093 6.000395 6.064721 7.483619 7.882511 7.280167 9.175063 8.086259 1.102476 9.821941 9.331120 6.150539 4.583536 4.602374 6.283052 6.179519 6.983970 6.429431 4.811516 6.798286 5.328535 6.597532 4.753435 7.399122 7.884722 0.000000 5.284605 2.135279 7.414479 2.710163 7.189258 8.975993 10.848498 4.697536 4.165529 4.646820 4.842583 5.542836 5.470800 4.691541 5.389955 6.516082 2.740241 6.436227 6.963173 5.481646 7.276528 8.231659 8.895841 8.497928 10.207211 9.467411 1.103018 11.024647 10.687102 5.784285 4.824135 3.700488 5.323001 5.671333 6.569374 5.451296 3.793751 6.414574 5.071507 5.913240 6.038457 7.251850 9.379209 1.797340 0.000000 5.046916 2.060157 6.530357 3.789337 6.468227 7.773152 9.495171 5.253206 4.495380 4.904060 4.580794 5.312904 4.997035 5.733579 4.905563 5.702002 3.316541 5.610950 5.998847 6.651453 6.377601 7.081820 7.695401 7.405593 8.904683 8.363800 1.098828 9.714290 9.467590 6.249858 5.281945 3.943949 5.724770 5.222837 6.419003 6.482490 5.037185 7.427996 6.234959 7.279041 5.618119 6.512709 8.388039 1.816948 1.818246 0.000000 8.234753 10.209851 7.419300 11.569922 6.173350 4.853636 2.603120 11.121587 10.090075 11.020749 8.656357 9.766614 8.469825 12.586267 7.641087 7.216835 10.636860 6.241772 5.972473 13.008536 5.400709 4.675243 3.455246 3.927927 2.164239 3.455497 10.957736 1.093777 2.189630 10.978600 10.219096 11.168827 11.915056 9.815205 9.971291 13.250375 12.897761 12.812925 12.602855 14.106276 7.540728 8.404479 4.373656 10.839877 12.031571 10.667636 0.000000 7.325853 9.794044 8.308480 10.778582 4.920494 6.128269 4.563102 10.937779 9.673281 11.132368 8.429355 10.120089 8.655914 12.263494 7.151824 7.684851 10.055560 5.952680 6.277884 12.446512 4.674434 5.413653 3.939278 3.435574 3.439802 2.178736 10.410435 2.164952 1.094990 10.859068 9.597931 11.221166 12.134535 10.359352 10.445148 13.079449 12.522556 12.294890 11.858259 13.507086 6.418714 9.286082 2.535119 10.050162 11.491532 10.279940 2.520039 0.000000 7.175893 8.312433 4.172450 9.983828 6.080451 1.543034 1.048084 8.754800 8.099232 8.315446 6.578720 6.879456 5.890131 10.296183 6.087681 4.460354 8.840612 4.743327 3.703865 11.016001 4.826176 2.263891 2.422530 3.843320 1.940948 4.635105 9.286343 3.250368 4.391901 8.582876 8.503506 8.549666 9.047857 6.748923 6.968260 10.752680 10.654685 10.823769 10.867753 12.103145 6.925069 5.097554 5.705536 9.520497 10.247941 8.934632 3.615388 5.362983 0.000000 C22H20O7 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 0 376.2311999999997 AuxInfo=1/0/N:20,27,14,29,26,28,10,12,8,24,13,25,9,23,11,19,18,21,16,22,15,17,7,5,3,6,1,4,2/CRV:4.3,5.3,6.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1,28.1/rA:49OOOO1O1O1OCCCC3CC3CC3C3C3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11s12;s8;s1s11;s3s13;s2s4s9;s15;s16s18;s14;s5s18;s6s19;s22;s21s23;s7s23;s24;s2;s25;s26s28;s8;s9;s10;s10;s12;s12;s14;s14;s20;s20;s20;s1;s3;s26;s27;s27;s27;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3445323 0.0960718 0.0835953 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= 119010 LenC2= 18864 LenP2D= 58007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 9.14D-05 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 314 314 314 314 314 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1374.74525466121 -1374.88775224784 -0.142497586627 -1374.97744085646 -0.089688608619 -1374.24438675716 0.733054099301 -1375.20202826333 -0.957641506175 -1375.23766925497 -0.035640991637 -1375.25201646467 -0.014347209706 -1375.25587921172 -0.003862747044 -1375.25608051858 -0.000201306862 -1375.25609919898 -0.000018680396 -1375.25610346997 -0.000004270990 -1375.25610425722 -0.000000787258 -1375.25614478329 -0.000040526068 -1375.25616419384 -0.000019410545 -1375.25616313658 0.000001057251 -1375.25616428623 -0.000001149643 -1375.25616429387 -0.000000007642 -1375.25616429460 -0.000000000727 -1375.25616429481 -0.000000000216 -1375.25616429485 -0.000000000038 -1375.25616429483 0.000000000025 -1375.25616429 21 1.368846726921e+03 -8.793389148835e+03 3.258939564824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349852 IEndB= 349852 NGot= 939524096 MDV= 939300115 LenX= 939300115 LenY= 939190774 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523272 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= 690000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 2.54D+03 4.47D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 5.24D+02 2.88D+00. 147 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 1.55D+00 1.19D-01. 147 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 1.07D-03 2.16D-03. 113 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 2.18D-07 3.60D-05. 21 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 3.49D-11 5.90D-07. 2 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 1.52D-14 7.58D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 724 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 474.950 -23.513 284.777 9.944 14.308 154.233 989.659 -21.175 723.862 36.798 67.659 256.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10806.900S 2017-07-28T17:13:22.000+02:00 -18.81640 -18.81544 -18.78942 -18.78008 -18.77640 -18.76723 -18.76707 -10.03572 -10.00655 -10.00408 -9.99842 -9.99153 -9.98730 -9.95652 -9.95135 -9.94559 -9.94496 -9.94139 -9.93967 -9.93719 -9.93706 -9.93576 -9.93046 -9.92590 -9.92393 -9.92187 -9.91518 -9.90098 -9.88149 -1.01595 -1.00062 -0.99023 -0.98054 -0.95216 -0.94499 -0.93756 -0.81975 -0.80276 -0.77955 -0.74075 -0.72877 -0.71303 -0.69874 -0.68830 -0.68073 -0.65858 -0.62795 -0.62457 -0.60115 -0.59310 -0.56999 -0.55945 -0.54462 -0.53629 -0.52399 -0.51121 -0.49997 -0.48642 -0.47689 -0.47185 -0.45615 -0.44422 -0.44107 -0.43252 -0.43070 -0.42588 -0.41586 -0.41455 -0.41000 -0.40571 -0.40046 -0.39249 -0.38507 -0.38424 -0.38059 -0.37772 -0.37502 -0.36998 -0.35949 -0.35787 -0.35086 -0.34758 -0.34357 -0.34101 -0.33774 -0.32792 -0.32743 -0.32016 -0.31533 -0.30657 -0.30502 -0.30051 -0.29272 -0.29051 -0.28663 -0.27984 -0.26483 -0.25606 -0.24962 -0.23548 -0.22994 -0.21593 -0.21424 -0.20208 -0.14288 -0.08956 -0.06554 -0.05240 -0.03839 -0.00051 0.00554 0.01388 0.03195 0.06272 0.07509 0.07770 0.08268 0.08576 0.09175 0.10292 0.10714 0.11147 0.11421 0.12352 0.12558 0.13167 0.13638 0.13827 0.14238 0.14519 0.14956 0.15274 0.15510 0.15766 0.16238 0.16457 0.17170 0.17909 0.17959 0.18465 0.19136 0.19297 0.19781 0.20206 0.20853 0.21117 0.21298 0.21759 0.22002 0.22417 0.22699 0.23536 0.23877 0.24152 0.24623 0.24842 0.25422 0.26137 0.26712 0.27289 0.27820 0.28020 0.28292 0.28689 0.29434 0.29721 0.30325 0.30776 0.31161 0.31640 0.32560 0.32737 0.33320 0.33896 0.34133 0.34647 0.34942 0.35454 0.35713 0.35798 0.36550 0.36984 0.37231 0.37422 0.37676 0.38261 0.38732 0.39203 0.39648 0.40121 0.41186 0.41987 0.42764 0.43470 0.43823 0.44034 0.44744 0.46137 0.46566 0.46936 0.47302 0.47862 0.48922 0.49945 0.50443 0.50900 0.51820 0.51892 0.52222 0.52762 0.53122 0.54052 0.55257 0.56319 0.56557 0.57630 0.58421 0.59357 0.60074 0.61133 0.61936 0.62018 0.64614 0.65378 0.66036 0.67371 0.69829 0.70175 0.71176 0.72784 0.73311 0.73472 0.74926 0.76521 0.76874 0.78250 0.80230 0.81108 0.82586 0.82938 0.83062 0.83344 0.84902 0.86107 0.87758 0.88658 0.89389 0.90740 0.91590 0.93018 0.94178 0.95694 0.96121 0.97275 0.98578 0.99250 1.00404 1.01096 1.01921 1.03467 1.04165 1.04305 1.05174 1.06454 1.06900 1.08075 1.08340 1.09498 1.09880 1.10054 1.11303 1.12195 1.13176 1.14408 1.15408 1.16665 1.17657 1.18974 1.19077 1.20128 1.21531 1.22092 1.23708 1.24435 1.25441 1.26589 1.29585 1.33873 1.34629 1.36002 1.38317 1.45460 1.51359 1.51729 1.63901 1.68925 1.70752 1.74040 1.77177 1.77721 1.81522 22.24512 22.42972 22.46438 22.49617 22.50936 22.53723 22.54976 22.57066 22.58247 22.60334 22.61968 22.64325 22.64641 22.66737 22.67894 22.69860 22.71441 22.72290 22.74769 22.74977 22.77993 22.82047 41.49520 41.50603 41.52739 41.54703 41.55241 41.56399 41.57241 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 O O O 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 H H H H H H H H H H H H H H H H H H H H -0.386501 -0.271047 -0.346643 -0.230902 -0.329643 -0.295494 -0.390151 -0.047630 -0.357323 -0.496376 0.215000 -0.616869 0.219987 -0.415216 -0.139920 -0.095332 0.234112 0.115237 0.209954 -0.720898 -0.107883 -0.019311 -0.004652 0.380769 0.133880 -0.427186 -0.511162 -0.354207 -0.192710 0.213390 0.316717 0.248063 0.213194 0.229598 0.250382 0.198248 0.219299 0.202272 0.263240 0.216747 0.393068 0.375986 0.293934 0.251510 0.239389 0.233206 0.262823 0.240273 0.386778 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O 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 0.006567 -0.271047 0.029343 -0.230902 -0.329643 -0.295494 -0.003373 0.165760 -0.040606 -0.035118 0.215000 -0.136889 0.219987 0.002331 -0.139920 -0.095332 0.234112 0.115237 0.209954 -0.038640 -0.107883 -0.019311 -0.004652 0.380769 0.133880 -0.133252 0.212943 -0.091384 0.047563 0.00000 -1.35951868e+00 7.86904239e-01 4.12559227e-01 4.74950245e+02 -2.35130565e+01 2.84777096e+02 9.94423182e+00 1.43080058e+01 1.54232836e+02 -7.1732 -0.0007 -0.0005 0.0006 5.8181 7.7987 26.5889 31.1867 44.5112 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5668 30.8987 44.4614 53.5553 73.3266 92.1160 100.0681 111.8495 116.6918 129.1749 140.5584 157.5152 169.6857 177.2140 194.7968 203.4312 217.6588 245.3008 254.6099 261.4748 267.6511 276.9460 301.9957 316.4283 334.3141 346.9577 376.0366 392.2488 406.5003 419.6048 435.5189 440.9068 447.4679 450.6743 461.4145 470.8983 482.9956 512.1862 522.9899 540.2837 553.6045 573.1061 603.3398 629.4749 650.6572 677.0990 695.6095 717.5636 727.2474 734.0333 750.1694 776.2947 781.1874 794.1311 804.2297 839.4130 841.1039 850.4549 891.9010 917.8338 927.4355 939.7508 951.6083 977.6721 987.9972 992.4532 996.0793 1013.1116 1019.2283 1021.0900 1054.7770 1072.5593 1079.2433 1084.3804 1112.2890 1114.3458 1128.6917 1140.3924 1147.5022 1159.1431 1175.0581 1183.5719 1189.3645 1220.2625 1234.8604 1255.2860 1263.2491 1275.5319 1286.1372 1289.4703 1296.2072 1298.5299 1308.9338 1325.3689 1332.5326 1341.8931 1345.9012 1364.2809 1367.0703 1394.6129 1404.4636 1405.4810 1418.5454 1420.6608 1441.6629 1451.7671 1452.4136 1456.1727 1459.6996 1463.2367 1465.0879 1473.8169 1477.7571 1498.7935 1543.1663 1550.5958 1576.6227 1588.5962 1607.8506 1622.0290 1638.2973 2464.2155 2603.1120 2929.7095 2950.8234 2972.5827 2973.1864 2979.5164 3000.3250 3006.3267 3025.7978 3034.2443 3058.1830 3070.4797 3093.7937 3109.5606 3146.0640 3151.0623 3171.2557 3180.1678 3532.6040 5.0773 5.9280 5.0825 5.7074 6.2706 3.5245 3.7443 1.3349 3.2830 3.9688 3.2469 6.9714 3.6073 7.9884 2.1394 2.9858 4.9827 4.6260 1.8631 3.2195 3.7802 3.4822 2.1979 5.6273 5.7667 6.5283 2.0116 4.9953 5.9079 4.7816 10.0985 4.3364 9.3947 4.2602 6.4697 3.0651 7.4786 5.6040 4.6937 5.7046 6.3401 5.2855 5.8104 5.9873 5.4737 5.6738 5.0886 4.1479 4.5923 4.5431 5.2018 2.8809 1.9495 3.9673 2.5198 3.9125 3.4811 2.2848 3.6568 3.7321 1.4386 2.7216 3.2413 3.6161 1.0627 2.6301 1.3580 3.3249 1.2229 2.0346 2.3239 2.2554 1.7823 3.3247 1.2707 2.4409 1.9405 2.5255 1.4885 2.8086 1.3348 1.6195 1.8751 2.1753 1.3475 1.3385 1.9507 1.9625 1.9085 2.5085 1.3346 1.8238 3.1525 2.9403 1.6756 1.4131 1.4997 3.5964 2.1129 1.2333 4.1779 4.5692 5.3604 1.1811 2.0423 2.6794 1.0560 1.7529 5.1326 1.0804 1.0749 1.0568 1.0716 1.0512 3.4564 5.5048 4.0374 3.5891 4.6423 5.6482 9.1162 1.0769 1.0720 1.0580 1.0830 1.0966 1.0616 1.0387 1.0620 1.0294 1.0993 1.0829 1.1033 1.0986 1.0994 1.1046 1.0879 1.1051 1.0922 1.0985 1.0647 0.0021 0.0033 0.0059 0.0096 0.0199 0.0176 0.0221 0.0098 0.0263 0.0390 0.0378 0.1019 0.0612 0.1478 0.0478 0.0728 0.1391 0.1640 0.0712 0.1297 0.1596 0.1574 0.1181 0.3320 0.3797 0.4630 0.1676 0.4528 0.5752 0.4960 1.1285 0.4967 1.1083 0.5098 0.8116 0.4004 1.0279 0.8662 0.7564 0.9811 1.1448 1.0228 1.2462 1.3978 1.3653 1.5326 1.4507 1.2583 1.4310 1.4422 1.7247 1.0229 0.7009 1.4741 0.9602 1.6243 1.4510 0.9736 1.7139 1.8524 0.7291 1.4161 1.7294 2.0364 0.6112 1.5263 0.7939 2.0107 0.7485 1.2498 1.5233 1.5287 1.2231 2.3033 0.9263 1.7858 1.4565 1.9351 1.1548 2.2234 1.0859 1.3367 1.5628 1.9084 1.2107 1.2426 1.8341 1.8813 1.8601 2.4575 1.3211 1.8119 3.1823 3.0431 1.7529 1.4992 1.6005 3.9439 2.3266 1.4133 4.8555 5.3179 6.3552 1.4045 2.5009 3.3272 1.3124 2.1899 6.4434 1.3629 1.3593 1.3524 1.3788 1.3912 4.8495 7.7981 5.9130 5.3366 7.0708 8.7554 14.4161 3.8528 4.2799 5.3506 5.5559 5.7089 5.5289 5.4331 5.6329 5.4816 5.9300 5.8741 6.0795 6.1022 6.2002 6.2927 6.3440 6.4647 6.4718 6.5458 7.8283 0.2049 0.3890 1.3035 3.9447 0.1989 0.0810 0.7627 0.2394 0.1186 0.0726 0.4787 0.2884 0.1017 0.3593 1.1305 2.2261 0.0650 4.3309 1.0003 0.9748 2.6693 7.8809 26.2476 4.7016 9.0758 13.0270 68.4621 9.2198 4.2754 4.2949 24.1047 10.2842 2.8863 1.2499 27.0576 2.0671 1.4351 1.9498 0.0970 1.1898 2.3015 0.5275 8.9351 2.9076 1.8138 1.9333 4.9260 9.4026 7.0616 13.1657 13.8947 18.7432 12.2858 6.2337 34.0642 1.4548 23.5492 2.3096 21.9065 48.7283 0.0202 37.4531 20.4772 36.9553 115.7567 19.0573 0.8845 22.4301 84.2078 26.2047 5.5676 19.7031 49.8366 12.0607 0.0832 84.0801 23.6320 17.4017 24.4878 41.1587 54.6092 80.2855 56.1251 58.4883 14.6474 32.1893 60.2053 197.4411 110.8766 216.2525 21.7885 10.6198 49.9911 276.9988 125.2320 4.3431 69.6866 35.9180 27.4214 52.7889 262.0002 19.3760 25.1401 16.0988 12.8681 172.2395 13.7304 1.9115 371.3830 19.7315 4.5099 4.7396 16.8572 15.5404 6.7660 32.4836 71.7263 16.0654 16.8181 41.8626 243.5172 175.9767 236.7939 24.9185 16.8011 14.4599 32.7332 32.7345 55.9595 36.2703 22.3335 0.9132 34.8524 50.1584 34.1746 21.4347 13.3737 11.5060 0.8508 14.7997 77.9393 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.03 -0.10 0.13 -0.05 -0.04 0.00 0.03 -0.12 0.05 -0.02 0.01 -0.02 0.02 -0.06 0.00 0.01 -0.04 -0.01 -0.03 0.11 -0.05 0.02 0.05 -0.02 0.02 -0.02 0.01 0.01 0.04 -0.01 0.03 -0.07 -0.01 0.03 -0.05 -0.01 0.03 -0.08 -0.05 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