Gaussian 09 GINC-KIMIK2067 CBGUSER 000271774 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.2008999999998 0 1 AuxInfo=1/0/N:14,16,23,22,11,21,19,8,10,18,9,20,15,12,13,5,17,6,7,1,3,4,2/CRV:6.3,7.3,10.3,12.3,13.3,14.3,17.3,21.1/rA:49OOO1OCCCCCCCC3CCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s8s10;s6;s1s9;s6;s12s13;s7;s2s3s7;s12;s15;s4s18;s19s20;s2;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s14;s16;s16;s16;s18;s19;s1;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9933.inp" -scrdir="/scratch/" chk=000271774.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 000271774 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 16 18 18 19 19 20 21 22 22 22 23 23 23 13 42 17 22 17 20 23 6 7 9 24 8 12 14 10 16 17 11 25 26 13 27 28 11 29 30 31 32 15 18 15 33 34 35 36 19 37 38 39 20 40 21 41 21 43 44 45 46 47 48 49 1.439 0.978 1.383 1.4513 1.2084 1.3772 1.4481 1.5644 1.559 1.536 1.1215 1.5505 1.5362 1.5408 1.5428 1.539 1.5392 1.5301 1.1076 1.107 1.5319 1.107 1.1096 1.531 1.1091 1.1068 1.1114 1.1068 1.409 1.3995 1.507 1.1179 1.0974 1.0975 1.0959 1.4027 1.0968 1.0992 1.0966 1.4056 1.0901 1.3944 1.0928 1.4009 1.0831 1.0944 1.0952 1.094 1.0936 1.0937 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 13 17 20 6 6 6 7 7 9 5 5 5 8 8 12 5 5 5 10 10 16 6 6 6 11 11 25 5 5 5 13 13 27 7 7 7 11 11 29 8 8 8 10 10 31 6 6 15 1 1 1 9 9 15 6 6 6 34 34 35 12 12 13 7 7 7 37 37 38 2 2 3 12 12 20 15 15 21 4 4 18 19 19 20 2 2 2 44 44 45 4 4 4 47 47 48 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 22 22 22 22 22 22 23 23 23 23 23 23 42 22 23 7 9 24 9 24 24 8 12 14 12 14 14 10 16 17 16 17 17 11 25 26 25 26 26 13 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 15 18 18 9 15 33 15 33 33 34 35 36 35 36 36 13 19 19 37 38 39 38 39 39 3 7 7 20 40 40 21 41 41 18 21 21 20 43 43 44 45 46 45 46 46 47 48 49 48 49 49 110.85 116.7967 117.8884 113.0414 110.1362 107.7596 110.6444 107.078 107.9675 110.3864 111.1759 109.3789 106.856 110.5039 108.5019 111.4724 112.0017 110.2062 109.8078 108.8508 104.2232 112.4464 109.2874 109.6611 109.881 109.6587 105.6819 111.4781 110.42 110.6763 109.7592 108.1923 106.1518 112.2804 109.7856 109.0185 109.3916 110.0493 106.128 111.9008 110.1986 109.8079 109.4201 109.7188 105.6007 122.8415 118.5322 118.6096 110.0685 110.4835 101.2082 112.6342 110.401 111.474 112.2953 111.9013 111.6659 105.5169 107.0855 108.0299 122.2052 120.3338 117.4594 111.7295 111.2684 111.7743 107.291 107.0318 107.491 120.6996 109.6517 129.5988 120.0117 121.3118 118.6734 121.577 119.2048 119.2177 112.6148 125.5378 121.8473 117.5668 120.4016 122.0316 102.8059 110.141 108.9519 111.9963 112.0705 110.5791 110.3349 110.3176 101.782 111.9582 111.0076 111.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 42 42 42 22 22 17 17 17 23 23 20 20 20 7 7 7 9 9 9 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 7 7 7 24 24 24 5 5 5 12 12 12 14 14 14 5 5 8 8 14 14 5 5 5 8 8 8 12 12 12 5 5 5 16 16 16 17 17 17 5 5 5 10 10 10 17 17 17 5 5 10 10 16 16 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 6 6 18 18 6 6 15 15 1 1 9 9 33 33 12 12 13 13 12 12 40 40 15 15 41 41 4 4 18 18 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 13 13 13 17 17 22 22 22 20 20 23 23 23 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 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 18 18 18 18 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 15 33 3 7 44 45 46 18 21 47 48 49 8 12 14 8 12 14 8 12 14 10 16 17 10 16 17 10 16 17 13 27 28 13 27 28 13 27 28 11 25 26 11 25 26 11 25 26 15 18 15 18 15 18 34 35 36 34 35 36 34 35 36 11 29 30 11 29 30 11 29 30 37 38 39 37 38 39 37 38 39 2 3 2 3 2 3 10 31 32 10 31 32 10 31 32 1 15 33 1 15 33 1 15 33 8 31 32 8 31 32 8 31 32 13 19 13 19 20 40 20 40 12 19 12 19 12 19 21 41 21 41 4 21 4 21 20 43 20 43 19 43 19 43 -70.9113 54.1075 172.2982 -0.8393 -178.5054 169.5844 50.0804 -71.3723 179.8339 -0.0691 62.0253 -62.2009 179.92 -51.6534 -170.0589 70.1384 72.6814 -45.7241 -165.5268 -169.7741 71.8205 -47.9823 51.4885 174.971 -69.492 -72.5682 50.9142 166.4512 170.006 -66.5116 49.0254 63.6356 -58.6501 -175.8937 -170.6584 67.0559 -50.1877 -53.7801 -176.0659 66.6905 53.632 -68.6708 175.9169 174.6473 52.3445 -63.0678 -67.4927 170.2046 54.7922 14.4505 -167.0573 -106.0615 72.4307 134.7732 -46.7347 164.0603 -77.4844 43.7577 -74.2187 44.2366 165.4788 42.6272 161.0825 -77.6753 -52.5899 -174.5088 69.626 -177.3101 60.771 -55.0942 69.1791 -52.7399 -168.6051 -63.158 56.7415 176.926 61.2559 -178.8447 -58.6601 177.7163 -62.3843 57.8002 -51.173 131.4316 -173.7087 8.8959 69.1662 -108.2292 -55.9657 66.022 -178.06 66.0008 -172.0114 -56.0935 -178.252 -56.2643 59.6537 77.2155 -46.5622 -171.8893 -160.119 76.1033 -49.2239 -44.7028 -168.4805 66.1924 55.1128 -67.3201 177.258 177.2558 54.8229 -60.599 -66.5161 171.0511 55.6292 1.7478 -178.7287 -176.7432 2.7803 179.4457 0.105 -1.9973 178.662 -109.3903 71.0732 14.1572 -165.3793 138.8988 -40.6377 -1.6995 178.0628 177.8461 -2.3916 -179.7972 0.1099 -0.4392 179.4679 -0.2085 179.8559 -179.9708 0.0936 -179.0997 0.8348 1.0056 -179.0599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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= 18145 NPrTT= 91512 LenC2= 16189 LenP2D= 51313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.84D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00196 0.00332 0.00482 0.00545 0.00589 0.00741 0.00828 0.01056 0.01074 0.01108 0.01309 0.01589 0.01927 0.01993 0.02032 0.02043 0.02054 0.02069 0.02105 0.02108 0.02128 0.02195 0.03078 0.03554 0.04001 0.04038 0.04245 0.04541 0.04703 0.04755 0.04775 0.04825 0.05207 0.05261 0.05360 0.05385 0.05430 0.05501 0.05592 0.05996 0.06267 0.06565 0.06842 0.07290 0.07744 0.08025 0.08132 0.08201 0.08379 0.08436 0.08977 0.09493 0.09918 0.10167 0.10580 0.10595 0.10835 0.12343 0.13317 0.14639 0.15197 0.15414 0.15802 0.15981 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16014 0.16042 0.16053 0.16098 0.16244 0.16428 0.16727 0.18287 0.21283 0.21669 0.22503 0.23515 0.24396 0.24782 0.25053 0.25111 0.25429 0.25706 0.25987 0.26513 0.27277 0.27563 0.28106 0.28346 0.28491 0.28631 0.29010 0.29404 0.30440 0.30770 0.31341 0.31529 0.31987 0.32516 0.32691 0.32864 0.32908 0.32925 0.32946 0.33012 0.33045 0.33786 0.33914 0.33928 0.33995 0.34136 0.34220 0.34258 0.34305 0.34334 0.34360 0.34391 0.34483 0.34594 0.34834 0.35685 0.37635 0.38516 0.39664 0.40041 0.41755 0.44248 0.45073 0.45487 0.46792 0.48813 0.50134 0.51552 0.92282 RFO step: Lambda=-2.46107332D-07. 1 2 0.00120605 0.00000079 0.00000054 0.00000009 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 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 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2.36990 2.65622 2.76727 2.98672 2.98811 2.92457 2.09803 2.96534 2.93706 2.94681 2.93471 2.95833 2.91349 2.91791 2.09517 2.09221 2.90280 2.09260 2.08273 2.91734 2.08902 2.09477 2.08906 2.09243 2.69879 2.67495 2.86528 2.08741 2.08471 2.08168 2.08808 2.67388 2.08483 2.08527 2.08981 2.66949 2.06708 2.66038 2.07225 2.67786 2.06687 2.07698 2.08418 2.08531 2.09304 2.09313 2.07859 1.88711 2.01693 2.05022 1.98057 1.93031 1.87733 1.95043 1.84975 1.86863 1.92112 1.93711 1.91845 1.87700 1.91726 1.89225 1.94303 1.94652 1.95314 1.90427 1.90896 1.80253 1.97977 1.90243 1.89586 1.90732 1.92236 1.85162 1.93952 1.93874 1.93717 1.90362 1.86376 1.87838 1.97654 1.90446 1.88178 1.91940 1.90715 1.87127 1.94307 1.93621 1.90650 1.91032 1.90841 1.85719 2.14916 2.07712 2.05656 1.93665 1.94753 1.77616 1.95640 1.91403 1.92498 1.94413 1.95761 1.93191 1.85607 1.88247 1.88812 2.12528 2.08951 2.06837 1.93111 1.94446 1.92220 1.90330 1.87115 1.88966 2.12347 1.94489 2.21158 2.12698 2.11985 2.03635 2.13386 2.06480 2.08452 2.00915 2.17448 2.09956 2.05952 2.09737 2.12626 1.82990 1.92588 1.92275 1.94253 1.93954 1.90265 1.94449 1.94386 1.83477 1.91127 1.91405 1.91401 -1.37659 0.81874 2.87136 -0.02121 -3.08179 3.09556 1.00225 -1.09948 3.12811 -0.01197 1.07683 -1.06280 -3.13439 -0.88278 -2.95870 1.23130 1.32513 -0.75079 -2.84397 -2.92298 1.28429 -0.80890 0.88354 3.01501 -1.25872 -1.31372 0.81774 2.82720 2.93981 -1.21191 0.79755 1.12168 -1.00105 -3.09020 -2.93692 1.22353 -0.86562 -0.91877 -3.04151 1.15253 0.92608 -1.20317 3.06985 3.03842 0.90917 -1.10100 -1.18871 2.96523 0.95505 0.21057 -2.95983 -1.89170 1.22109 2.31929 -0.85111 3.10467 -1.10033 1.01030 -1.06212 1.01607 3.12669 0.98443 3.06262 -1.10994 -0.91055 -3.05460 1.20170 -3.06628 1.07285 -0.95403 1.25689 -0.88716 -2.91404 -1.29146 0.82897 2.92612 0.86219 2.98262 -1.20341 2.89134 -1.27140 0.82574 -0.87506 2.35256 -3.03657 0.19106 1.22079 -1.83477 -0.96619 1.16580 -3.07551 1.16033 -2.99085 -0.94898 -3.09527 -0.96327 1.07860 1.31006 -0.88031 -3.02460 -2.83001 1.26280 -0.88149 -0.80489 -2.99526 1.14364 0.95335 -1.19355 3.06155 3.08911 0.94221 -1.08588 -1.14452 2.99177 0.96368 0.00832 3.14117 -3.10479 0.02806 -3.13878 0.00424 -0.02446 3.11856 -1.86139 1.28885 0.32301 -2.80994 2.46109 -0.67186 -0.01062 3.12554 3.12251 -0.02451 -3.13746 0.00269 0.00277 -3.14027 -0.01142 3.14008 3.13566 0.00398 -3.12780 0.00370 0.01538 -3.13630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000019 0.006570 0.001206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.887473e-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 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 16 18 18 19 19 20 21 22 22 22 23 23 23 13 42 17 22 17 20 23 6 7 9 24 8 12 14 10 16 17 11 25 26 13 27 28 11 29 30 31 32 15 18 15 33 34 35 36 19 37 38 39 20 40 21 41 21 43 44 45 46 47 48 49 1.4946 0.9916 1.4009 1.4814 1.2541 1.4056 1.4643 1.5804 1.5813 1.5477 1.1103 1.569 1.5542 1.5594 1.553 1.5656 1.5417 1.5441 1.1087 1.1071 1.536 1.1074 1.1021 1.5439 1.1054 1.1085 1.1055 1.1073 1.4281 1.4155 1.5161 1.1046 1.1032 1.1016 1.1049 1.4149 1.1032 1.1035 1.1059 1.4126 1.0938 1.4078 1.0966 1.417 1.0937 1.0991 1.1029 1.1035 1.1076 1.1076 1.1 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 13 17 20 6 6 6 7 7 9 5 5 5 8 8 12 5 5 5 10 10 16 6 6 6 11 11 25 5 5 5 13 13 27 7 7 7 11 11 29 8 8 8 10 10 31 6 6 15 1 1 1 9 9 15 6 6 6 34 34 35 12 12 13 7 7 7 37 37 38 2 2 3 12 12 20 15 15 21 4 4 18 19 19 20 2 2 2 44 44 45 4 4 4 47 47 48 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 22 22 22 22 22 22 23 23 23 23 23 23 42 22 23 7 9 24 9 24 24 8 12 14 12 14 14 10 16 17 16 17 17 11 25 26 25 26 26 13 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 15 18 18 9 15 33 15 33 33 34 35 36 35 36 36 13 19 19 37 38 39 38 39 39 3 7 7 20 40 40 21 41 41 18 21 21 20 43 43 44 45 46 45 46 46 47 48 49 48 49 49 108.1148 115.5604 117.4753 113.4707 110.5867 107.5596 111.7762 105.9857 107.0592 110.0688 110.9972 109.9179 107.5503 109.846 108.4126 111.3384 111.5338 111.8984 109.1166 109.3755 103.2561 113.4067 109.0244 108.6238 109.2822 110.1522 106.0854 111.1309 111.0731 110.9989 109.0719 106.7842 107.6189 113.2541 109.1295 107.8191 109.9733 109.257 107.2101 111.3134 110.9351 109.2445 109.4603 109.3482 106.4073 123.1338 119.0139 117.8328 110.954 111.5716 101.7552 112.1076 109.6712 110.3047 111.388 112.1858 110.6881 106.318 107.8782 108.1682 121.7624 119.7216 118.5143 110.6488 111.3997 110.1323 109.0575 107.2062 108.2725 121.6748 111.431 126.7045 121.8638 121.4555 116.6807 122.2594 118.309 119.431 115.1109 124.5903 120.2987 118.0019 120.17 121.8256 104.8386 110.3416 110.1609 111.3048 111.1323 109.017 111.4095 111.3741 105.1248 109.5106 109.6656 109.6646 -DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 42 42 42 22 22 17 17 17 23 23 20 20 20 7 7 7 9 9 9 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 7 7 7 24 24 24 5 5 5 12 12 12 14 14 14 5 5 8 8 14 14 5 5 5 8 8 8 12 12 12 5 5 5 16 16 16 17 17 17 5 5 5 10 10 10 17 17 17 5 5 10 10 16 16 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 6 6 18 18 6 6 15 15 1 1 9 9 33 33 12 12 13 13 12 12 40 40 15 15 41 41 4 4 18 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 13 13 13 17 17 22 22 22 20 20 23 23 23 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 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 18 18 18 18 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 15 33 3 7 44 45 46 18 21 47 48 49 8 12 14 8 12 14 8 12 14 10 16 17 10 16 17 10 16 17 13 27 28 13 27 28 13 27 28 11 25 26 11 25 26 11 25 26 15 18 15 18 15 18 34 35 36 34 35 36 34 35 36 11 29 30 11 29 30 11 29 30 37 38 39 37 38 39 37 38 39 2 3 2 3 2 3 10 31 32 10 31 32 10 31 32 1 15 33 1 15 33 1 15 33 8 31 32 8 31 32 8 31 32 13 19 13 19 20 40 20 40 12 19 12 19 12 19 21 41 21 41 4 21 4 21 20 43 20 43 19 43 19 -78.8617 46.9235 164.5312 -1.2463 -176.5571 177.3641 57.4247 -62.9943 179.2149 -0.7018 61.7253 -60.8688 -179.5619 -50.6065 -169.5591 70.5123 75.915 -43.0376 -162.9662 -167.4986 73.5488 -46.3799 50.5867 172.7359 -72.1583 -75.3052 46.844 161.9499 168.396 -69.4548 45.651 64.2552 -57.3687 -177.0622 -168.2859 70.0903 -49.6032 -52.6407 -174.2646 66.0419 53.1404 -68.8569 175.9625 174.1814 52.184 -62.9965 -68.0213 169.9813 54.8008 12.1172 -169.5252 -108.3392 70.0184 132.9385 -48.7038 178.0072 -62.9415 57.9857 -60.7404 58.3109 179.238 56.5199 175.5712 -63.5016 -52.1298 -174.9882 68.8797 -175.6662 61.4754 -54.6567 72.0528 -50.8056 -166.9376 -74.0422 47.4547 167.6089 49.3781 170.8751 -68.9707 165.6343 -72.8688 47.2854 -50.0942 134.8841 -173.9481 11.0303 69.9798 -105.0419 -55.4221 66.7285 -176.2784 66.4315 -171.4179 -54.4248 -177.3966 -55.2459 61.7472 75.0547 -50.4309 -173.3175 -162.1603 72.3541 -50.5325 -46.1334 -171.619 65.4943 54.6282 -68.3716 175.4236 177.0185 54.0186 -62.1861 -65.5661 171.4341 55.2293 0.4303 179.9573 -177.9456 1.5814 -179.8251 0.278 -1.3803 178.7229 -106.6245 73.843 18.5218 -161.0107 141.0497 -38.4829 -0.5996 179.0848 178.9427 -1.3728 -179.7646 0.156 0.137 -179.9425 -0.64 179.9231 179.6789 0.2421 -179.226 0.201 0.8614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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2.712126 8.894112 4.317219 4.872403 3.801600 5.807080 5.679829 4.963640 5.410989 6.030853 6.434206 4.051797 6.676554 4.211217 2.438860 6.834688 7.896840 8.037434 8.525555 0.000000 7.237350 9.388243 10.025135 1.464339 7.496094 6.273364 8.884926 6.663243 7.559708 9.089766 8.149309 4.922549 6.618802 6.477184 5.142497 10.084784 9.372165 3.719330 4.294279 2.453414 2.888733 10.188768 0.000000 2.734904 2.396466 3.870500 6.423566 1.110255 2.188437 2.167976 3.515619 2.153189 3.502724 3.961149 2.910055 2.687890 2.667368 3.105770 2.868638 2.666929 4.162000 4.412368 5.216075 5.332401 3.751931 7.609022 0.000000 5.007636 5.382652 5.057352 5.415243 2.880000 2.196644 3.433258 1.108745 2.937100 2.840425 2.178153 2.673134 3.659274 3.511268 3.348879 4.602991 4.520799 3.383324 4.420988 4.455161 4.912796 6.645106 6.660472 3.905830 0.000000 5.893410 5.394370 4.839210 4.696738 3.533751 2.190217 4.027240 1.107137 4.192655 3.509877 2.188155 2.757350 4.733502 2.736849 3.984357 5.495863 4.565802 2.840050 4.936477 4.084490 5.010581 6.379819 6.090774 4.340006 1.770676 0.000000 3.426479 4.963123 5.325663 6.512339 2.203201 2.804619 2.933277 2.875698 1.107361 3.018076 3.488444 3.109199 2.167298 4.307371 2.875835 3.395739 4.402872 4.378287 4.061585 5.235645 5.122870 6.425044 7.584705 3.088177 2.272121 3.845090 0.000000 2.593549 4.283392 5.227834 7.536551 2.198294 3.539780 2.766553 4.155595 1.102102 3.557324 4.500804 3.943568 2.133465 4.745497 3.449507 2.507425 4.105011 5.352643 4.630180 6.179299 5.891601 5.746764 8.564769 2.538442 3.875852 5.192023 1.783167 0.000000 6.469000 4.025546 2.601604 8.736366 3.539497 4.040114 2.181466 3.506798 4.228631 1.105443 2.184361 5.478164 5.705919 4.519038 6.131298 2.774589 2.678603 6.454384 7.510597 7.779266 8.261474 5.013384 10.112122 4.318089 3.846821 4.347459 4.027703 4.368703 0.000000 5.413686 4.580765 3.915846 7.914575 2.872595 3.444888 2.166574 2.832567 2.953581 1.108515 2.177421 4.567077 4.417869 4.499825 4.946821 2.698029 3.463623 5.661425 6.255499 6.836147 7.110873 5.876440 9.184683 3.879852 2.673585 3.841816 2.444108 3.174584 1.782118 0.000000 6.550371 4.098669 2.657725 6.933516 3.457606 2.920726 2.898779 2.196885 4.577702 2.177801 1.105490 4.335670 5.674561 2.886328 5.463791 4.324999 2.896131 4.857870 6.722825 6.249234 7.085584 4.877866 8.378951 4.191983 3.100407 2.511537 4.418874 5.223634 2.477172 3.086589 0.000000 6.899316 5.426922 4.055696 7.202958 4.012534 3.547275 3.531083 2.176556 4.591028 2.177664 1.107253 4.690545 5.748115 4.148358 5.619585 4.713188 4.148499 5.233820 6.798683 6.489854 7.203966 6.415930 8.565729 5.012040 2.468136 2.528013 4.017931 5.228300 2.528691 2.474090 1.771898 0.000000 2.031412 6.058137 7.139150 6.197736 3.496990 4.018852 4.754103 4.684383 2.172977 5.318160 5.687884 3.396075 1.104612 5.366909 2.163606 4.949103 6.014712 4.535718 2.689367 4.809294 4.061967 7.460737 6.909164 3.733248 4.122406 5.408592 2.438201 2.498071 6.330118 4.849552 6.483895 6.305685 0.000000 5.602901 4.297966 4.376636 4.417531 3.544704 2.214423 4.214845 2.823717 4.750706 4.511004 3.568973 2.752106 5.002269 1.103238 4.122244 5.708828 4.040507 2.626241 5.028170 3.917700 4.977413 4.898112 5.851291 3.703116 3.783014 2.543807 5.000984 5.670619 5.246374 5.219199 3.211107 4.389054 5.979898 0.000000 5.530491 2.822137 2.625433 6.073787 2.861556 2.223167 2.922915 2.815520 4.349288 3.371140 2.827717 3.506706 5.052848 1.101557 4.681031 4.381246 2.369652 3.991549 5.883066 5.363221 6.194965 3.441948 7.499697 3.014526 3.865084 3.066118 4.690216 5.036034 3.900157 4.300703 2.250652 3.825891 6.080855 1.764503 0.000000 4.465077 3.006904 3.984812 5.236543 2.799800 2.206810 3.599997 3.529833 4.119315 4.494690 4.143009 2.799962 4.298746 1.104921 3.770406 4.837143 3.284678 3.268406 4.796311 4.427870 5.094243 3.658619 6.538846 2.436594 4.367038 3.765675 4.743433 4.836574 5.227433 5.205832 3.875388 5.182228 5.387963 1.785058 1.786981 0.000000 4.580138 3.971932 4.247064 9.029024 2.969995 4.364099 2.210508 4.569547 2.773413 2.704401 4.156396 5.347917 4.184176 5.292963 5.283942 1.103200 3.412699 6.699163 6.589203 7.768932 7.736522 5.307325 10.210318 3.441170 4.475407 5.672718 2.964374 2.137068 3.006805 2.393088 4.771477 4.755424 4.576499 6.285840 5.126120 5.555248 0.000000 4.026123 2.704156 3.853754 8.933783 2.769672 4.304903 2.220253 5.042149 3.075066 3.509994 4.778799 5.271616 4.165773 4.843968 5.221334 1.103475 2.790997 6.614534 6.517048 7.678704 7.649511 3.964782 10.108891 2.615674 5.233885 6.080666 3.795887 2.460880 3.821518 3.680281 5.089730 5.646130 4.814945 5.936936 4.680559 4.766829 1.797132 0.000000 5.622090 3.136005 3.101875 9.743445 3.550922 4.837611 2.205892 5.099767 4.045178 2.857241 4.306173 6.111302 5.433071 5.277703 6.340596 1.105879 2.550481 7.365841 7.720024 8.582038 8.752552 4.160992 11.027855 3.781492 5.356677 6.118319 4.378959 3.584237 2.642548 3.148670 4.532321 4.978731 6.044533 6.301481 4.785273 5.484784 1.778146 1.790489 0.000000 5.602701 5.945418 6.150172 2.517676 4.297262 2.773077 5.366597 3.088050 4.949483 5.469747 4.404921 2.194541 4.757907 2.740791 3.443946 6.791737 5.665598 1.093820 3.883457 2.140006 3.420689 6.750909 3.979262 4.604901 3.576919 2.474475 4.986673 6.022021 6.391043 5.841109 4.456852 4.970941 5.505733 2.036725 3.644478 3.228587 7.103215 7.019498 7.569242 0.000000 3.074718 7.304293 8.529936 4.655172 4.935872 4.782805 6.464984 5.603057 4.152233 7.052258 6.969965 3.442426 2.684046 5.801375 2.162427 7.005121 7.447876 3.887313 1.096581 3.418996 2.168319 8.517743 4.964557 4.942912 5.186769 5.913958 4.425211 4.764569 8.139239 6.781699 7.602564 7.598896 2.483845 6.058768 6.788764 5.658208 6.846469 6.782205 8.105108 4.980037 0.000000 0.991630 4.319241 6.111927 6.189646 2.951919 3.630129 4.281509 5.027747 2.820719 5.499584 5.888728 3.282600 2.034385 4.239988 2.575320 4.555761 4.895726 4.396833 3.330103 4.882283 4.444169 5.454768 7.034232 2.262993 5.099566 5.706694 3.836048 3.049660 6.403507 5.572989 6.257175 6.850688 2.852191 5.009927 4.944041 3.699227 4.810060 3.968522 5.568665 5.211145 3.465587 0.000000 5.197435 8.502450 9.495631 2.801038 6.298624 5.521919 7.835119 6.164481 5.943129 8.238619 7.694886 3.968447 4.693567 6.172061 3.456501 8.736278 8.592052 3.455885 2.173918 2.199726 1.093738 9.527683 2.598028 6.347140 5.912946 6.015814 6.067506 6.796950 9.333885 8.134186 8.158313 8.226646 4.753924 5.977691 7.257846 6.097966 8.714632 8.624796 9.785561 4.330349 2.496352 5.231677 0.000000 6.042841 2.058306 3.778149 9.109645 4.755367 5.384968 4.487710 6.510640 6.003738 5.804352 6.292001 6.344168 6.557351 4.581348 6.837304 4.726043 3.318553 7.147864 7.959335 8.233833 8.610476 1.099084 10.319400 3.971328 7.298097 7.087605 6.873505 6.002106 5.942878 6.634309 5.829800 7.337220 7.573734 5.419243 4.181288 3.945102 5.795740 4.230684 4.772042 7.160930 8.497866 5.268990 9.554080 0.000000 6.949304 2.132353 2.651259 9.865369 4.962848 5.626357 4.124320 6.374287 6.263713 5.136002 5.731158 6.899417 7.179796 4.899970 7.538807 4.300979 2.712283 7.750010 8.813330 8.999772 9.492349 1.102884 11.189938 4.526909 7.188680 6.991354 6.935811 6.212245 4.949422 6.053318 5.171414 6.645756 8.157870 5.741826 4.142320 4.653054 5.396169 4.153893 3.963698 7.634042 9.412820 6.320414 10.513911 1.818011 0.000000 6.633122 2.130538 2.739672 8.468675 4.593518 4.786386 4.183046 5.647993 6.074765 5.151880 5.285731 5.935929 6.773618 3.675002 6.776117 4.913150 2.750170 6.536160 7.952174 7.757416 8.409406 1.103482 9.790055 4.120685 6.600328 6.043434 6.742457 6.321586 5.225287 6.153241 4.581921 6.262283 7.843398 4.333032 2.985646 3.341204 5.982343 4.806973 4.901236 6.292614 8.681370 5.863272 9.409549 1.816633 1.796426 0.000000 7.340208 9.875613 10.468715 2.134270 7.730865 6.575150 9.131478 6.828292 7.588704 9.243388 8.342648 5.166416 6.609508 7.011959 5.201689 10.267806 9.780030 4.096373 4.224180 2.781396 2.876816 10.791454 1.107585 7.941260 6.645982 6.301207 7.499294 8.574912 10.289959 9.208059 8.701890 8.671954 6.729206 6.459671 8.035000 7.153290 10.274633 10.330953 11.242631 4.487365 4.760813 7.285844 2.389524 10.952279 11.765293 10.460070 0.000000 7.013957 9.407357 10.284666 2.133864 7.649975 6.558970 9.108648 7.176225 7.699049 9.489094 8.668250 5.150977 6.615028 6.704059 5.197563 10.227025 9.551996 4.084124 4.224471 2.774806 2.873634 10.165255 1.107627 7.611191 7.203908 6.715556 7.864591 8.640669 10.525868 9.602039 8.878313 9.191150 6.912258 6.170010 7.764793 6.582963 10.390276 10.130969 11.195838 4.475350 4.764620 6.768467 2.392382 10.177272 11.207092 9.811955 1.809152 0.000000 8.249718 10.051783 10.558902 2.048105 8.296516 6.974449 9.614810 7.265481 8.472732 9.750181 8.692345 5.738555 7.617190 7.020620 6.118867 10.890675 10.004387 4.426128 5.359007 3.330202 3.961511 10.758718 1.099957 8.423207 7.339189 6.564859 8.468042 9.504461 10.731353 9.905811 8.832594 9.053022 7.949432 6.262867 7.985128 7.121804 11.058497 10.954169 11.790732 4.442220 6.060371 7.991987 3.691875 10.918565 11.752969 10.264753 1.804615 1.804639 0.000000 0.4585550 0.1579549 0.1454253 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= 274 274 274 274 274 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 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= 18145 NPrTT= 91512 LenC2= 16079 LenP2D= 50802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.18D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 271 271 271 272 272 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1038.68141932589 -1038.75768476685 -0.076265440960 -1039.03827091167 -0.280586144816 -1038.03215712029 1.006113791377 -1039.03209577060 -0.999938650307 -1039.14524965606 -0.113153885467 -1039.14594803037 -0.000698374311 -1039.14626168125 -0.000313650871 -1039.14629388249 -0.000032201247 -1039.14629801049 -0.000004128000 -1039.14653844035 -0.000240429859 -1039.14654509304 -0.000006652689 -1039.14654396095 0.000001132093 -1039.14654529775 -0.000001336808 -1039.14654531670 -0.000000018946 -1039.14654531953 -0.000000002831 -1039.14654531982 -0.000000000286 -1039.14654531984 -0.000000000022 -1039.14654531986 -0.000000000020 -1039.14654532 19 1.035075350322e+03 -6.661387393002e+03 2.468646340618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260604 IEndB= 260604 NGot= 402653184 MDV= 402489027 LenX= 402489027 LenY= 402409062 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. 6.00436407e-01 -6.83125880e-02 -3.32253281e-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 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 -0.001886420 0.029498210 -0.013400496 0.006605238 0.017918207 0.000186183 -0.033859116 -0.059184758 0.009016813 0.004683162 -0.011655951 -0.003011990 0.003837904 0.006366419 -0.003104285 0.002890071 0.002480961 -0.002680384 -0.005735250 -0.008286799 -0.001288702 0.002028162 -0.004190790 0.005448240 -0.002191922 0.003522682 0.009969540 -0.005895419 -0.001099203 0.004331586 -0.002645485 -0.011085281 0.002146015 -0.007945710 -0.002940903 -0.000910891 -0.001482437 -0.002232003 0.016141052 -0.001539929 -0.009852091 -0.003755464 -0.000351552 0.008035007 0.007160530 -0.002764092 0.009865141 -0.001596508 0.027431443 0.048399388 0.001191497 0.000489216 0.005319495 0.000477758 0.002027045 0.006147268 0.001872774 -0.009095718 -0.010197512 0.000288571 0.004139046 0.001932223 -0.001380904 -0.000982108 0.004216527 -0.003874301 -0.003023403 -0.012989107 -0.002124957 -0.000259716 -0.002745771 0.006462610 -0.000029292 0.000157772 0.000507165 0.000669598 0.000396192 -0.001300567 0.001182833 -0.000276657 0.000048612 0.006476060 -0.001026211 -0.001953875 0.001010588 0.001339641 -0.001786170 0.001089201 0.000834152 -0.000000156 0.000207980 0.002232989 0.003375602 0.000427242 0.000340154 0.000841738 -0.001944121 -0.008193562 -0.002660828 0.001747350 -0.001611069 -0.000065066 -0.002812454 -0.001064777 -0.000837220 0.000115074 0.003926934 -0.003703575 -0.000134051 0.000292293 0.004657197 0.000666557 0.001860315 -0.002964593 -0.004936351 -0.003922709 0.000914901 0.003472790 -0.001662104 -0.000021199 -0.000761543 0.002352722 0.001034561 -0.002276785 -0.006341384 -0.008453960 0.007062018 0.001773369 -0.000744869 -0.001766099 -0.001319852 -0.006738577 -0.004688038 -0.003044275 -0.002073053 0.000835707 -0.006113595 -0.004896376 0.006738960 0.003980738 0.005174180 0.005151200 0.006018132 -0.005023660 0.008022568 0.001829436 -0.000894501 0.059184758 0.009051654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1039.16157924559 -1039.16164864574 -0.000069400149 -1039.16165037420 -0.000001728456 -1039.16195958398 -0.000309209783 -1039.16196409875 -0.000004514774 -1039.16196143698 0.000002661777 -1039.16196475125 -0.000003314271 -1039.16196488037 -0.000000129128 -1039.16196488184 -0.000000001464 -1039.16196488228 -0.000000000438 -1039.16196488227 0.000000000009 -1039.16196488230 -0.000000000037 -1039.16196488 12 1.033978257132e+03 -6.598278999286e+03 2.437786171614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260604 IEndB= 260604 NGot= 402653184 MDV= 402489027 LenX= 402489027 LenY= 402409062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 -18.805688 -18.791630 -18.757971 -18.747954 -10.023800 -9.962843 -9.951361 -9.950846 -9.945352 -9.929232 -9.919342 -9.914119 -9.906257 -9.904795 -9.904153 -9.902546 -9.896275 -9.890129 -9.889381 -9.888451 -9.887964 -9.884388 -9.879720 -1.006683 -0.966852 -0.927406 -0.912621 -0.789800 -0.766453 -0.723932 -0.710894 -0.688469 -0.673204 -0.662798 -0.652902 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0.290803 0.292360 0.296396 0.304858 0.310013 0.315317 0.322721 0.329528 0.333258 0.340150 0.352691 0.357128 0.364684 0.368038 0.373944 0.376945 0.384151 0.388180 0.395241 0.400776 0.411853 0.413116 0.425208 0.427868 0.429849 0.433017 0.446397 0.457403 0.457946 0.463752 0.470449 0.475353 0.482829 0.489446 0.508497 0.525395 0.527383 0.532981 0.544281 0.554385 0.560546 0.568632 0.581383 0.585965 0.593021 0.615051 0.623582 0.630056 0.639601 0.654722 0.669740 0.678602 0.701413 0.717212 0.719100 0.740454 0.749711 0.772481 0.779232 0.795846 0.812616 0.816379 0.822500 0.831630 0.849961 0.860527 0.866342 0.889851 0.890780 0.900927 0.912470 0.918943 0.939721 0.951460 0.960108 0.973118 0.994734 1.007110 1.020073 1.025003 1.039554 1.043912 1.048200 1.050428 1.061731 1.073119 1.080393 1.089656 1.099464 1.103627 1.116713 1.117242 1.139540 1.151574 1.165636 1.167124 1.181736 1.191629 1.207154 1.218200 1.232147 1.247926 1.278722 1.292886 1.298533 1.314833 1.344710 1.372109 1.389628 1.398029 1.439971 1.476814 1.504285 1.528288 1.583093 1.748762 1.763348 1.797701 1.798967 22.332333 22.460093 22.512226 22.514493 22.540593 22.575491 22.583036 22.612652 22.635006 22.644011 22.668126 22.685438 22.700507 22.725004 22.728181 22.739489 22.759066 22.798184 22.813618 41.532656 41.537836 41.562014 41.587064 29.115595 29.116503 29.116349 29.118296 15.955516 15.956112 15.958321 15.958348 15.958513 15.958023 15.958950 15.954135 15.957541 15.953954 15.953777 15.953113 15.952438 15.955714 15.956936 15.956994 15.955064 15.957399 15.955184 2.480342 2.538048 2.821424 2.495940 1.435109 1.433851 1.466599 1.534311 1.495652 1.588135 1.580019 1.608662 1.587041 1.382337 1.484193 1.524389 1.476303 1.402773 1.593636 1.436869 1.714991 1.498080 1.248653 1.418280 1.243066 1.354488 1.307245 1.182505 1.150989 1.806584 1.200435 1.347784 1.528592 1.227332 1.212165 1.171467 1.268128 1.255592 1.314018 1.254537 1.181002 1.320545 1.227337 1.201379 1.464309 1.320234 1.513549 1.321528 1.413960 1.397869 1.798937 1.555020 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3.119582 2.435843 2.303917 2.116761 2.461292 2.425660 2.283141 2.150982 2.365306 2.142536 2.521180 2.531928 2.487490 2.528479 2.395516 2.353877 2.499575 2.542658 2.721365 2.910906 2.731435 2.788274 2.639697 2.634789 3.061102 2.753368 2.704679 2.876533 2.898268 2.717061 3.022853 2.896484 2.998170 2.995080 2.867541 2.524488 2.637919 2.750781 2.774519 2.822245 2.797361 2.748618 2.680359 2.973301 2.812770 2.835169 2.698971 2.712332 2.744277 2.933005 2.912202 2.866336 2.772456 2.787222 2.788524 2.874516 2.852921 2.869310 3.132107 3.066337 2.950381 2.907591 2.936362 2.854103 3.078687 3.166300 3.107601 3.501496 3.282671 5.113761 4.997861 5.460144 5.279617 57.410162 57.402230 57.390717 57.391875 57.413263 57.414115 57.406108 57.404337 57.405659 57.399838 57.402558 57.402637 57.372933 57.389399 57.401884 57.403501 57.396716 57.404934 57.387700 105.847207 105.846304 105.841585 105.837903 1.033978257132D+03 PT10319.400S 2018-03-15T12:34:55.000+01:00 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 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 -0.423035 -0.282587 -0.189630 -0.260844 -0.218250 0.257318 0.291159 -0.489333 -0.576274 -0.482378 -0.458810 0.369965 -0.308162 -0.827054 0.241351 -0.807711 0.123925 -0.554617 -0.383515 0.288504 -0.415903 -0.512258 -0.537874 0.233525 0.222450 0.222219 0.222494 0.234504 0.222417 0.209750 0.235242 0.203975 0.237933 0.236306 0.248397 0.234456 0.229817 0.246003 0.227038 0.257974 0.252694 0.330357 0.249258 0.230611 0.243738 0.236935 0.222601 0.222184 0.243139 0.00000 -9.96284 -9.95136 -9.95085 -9.94535 -9.92923 -9.91934 -9.91412 -9.90626 -9.90480 -9.90415 -9.90255 -9.89628 -9.89013 -9.88938 -9.88845 -9.88796 -9.88439 -9.87972 -1.00668 -0.96685 -0.92741 -0.91262 -0.78980 -0.76645 -0.72393 -0.71089 -0.68847 -0.67320 -0.66280 -0.65290 -0.63084 -0.61101 -0.60563 -0.56738 -0.56084 -0.54346 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13240 0.85940 0.94892 0.91493 1.33152 1.11670 0.97431 0.53980 0.40617 0.21770 1.13239 0.85927 0.94788 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0.26226 0.51408 0.23291 0.51579 0.23677 0.48939 0.17985 0.51553 0.24042 0.51330 0.25548 0.50962 0.24643 0.51016 0.25042 0.51182 0.26775 0.51178 0.26758 0.51309 0.24260 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 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 -0.441859 -0.281231 -0.224355 -0.268721 -0.184540 0.210674 0.258015 -0.475765 -0.566391 -0.461393 -0.451472 0.372764 -0.302024 -0.790842 0.237226 -0.785345 0.126461 -0.533182 -0.394768 0.287440 -0.399744 -0.506152 -0.535439 0.227246 0.217431 0.215842 0.223543 0.249213 0.225899 0.199922 0.239999 0.200605 0.241150 0.219495 0.253710 0.222866 0.226247 0.245294 0.226952 0.253008 0.247437 0.330755 0.244049 0.231219 0.243955 0.239417 0.220433 0.220641 0.244316 0.00000 7.06603600e-01 -4.19337624e-02 -2.79352232e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7960 -0.1066 -0.7100 1.9342 -119.1961 -151.8469 -128.2428 -5.2776 2.9234 2.7716 13.8991 -18.7516 4.8525 -5.2776 2.9234 2.7716 196.1225 -53.5458 -36.6827 20.8755 29.7092 -46.4171 -32.3110 -0.6862 6.5121 1.3314 -6164.2707 -2123.8066 -1210.2755 -231.6289 6.4433 -32.5976 -35.4281 132.1192 -75.2994 -1597.4369 -1320.8177 -509.3649 10.2563 14.6448 11.4661 0 -1039.1619649 3.727E-9 3.927E-5 10.3336514,-13.9413493,3.6076979,-3.9237349,2.1734468,2.0606328 C01 [X(C19H26O4)] 0.7066036 -0.0419338 -0.2793522 @ 0.000011844 -0.000075824 0.000080324 -0.000014566 -0.000005561 -0.000168222 0.000023746 -0.000024553 -0.000034899 -0.000007714 -0.000031924 -0.000002081 0.000054263 0.000046589 -0.000006584 0.000033141 0.000012816 -0.000079174 -0.000013756 0.000069653 -0.000053802 -0.000041228 -0.000073612 0.000072996 -0.000078658 -0.000071915 0.000037384 0.000026556 -0.000026161 0.000079202 0.000003148 0.000040267 -0.000014021 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-0.000012944 -0.000002867 0.000013103 -0.000020273 0.000007702 -0.000025705 0.000027003 -0.000008177 0.000009471 0.000001397 0.000006522 0.000004413 -0.000015047 0.000003668 0.000000439 -0.000002307 0.000001255 -0.000016812 -0.000021005 -0.000006372 -0.000009013 -0.000013149 0.000005685 -0.000018392 -0.000013469 0.000004469 0.000006961 0.000016534 0.000009883 -0.000002378 0.000010290 -0.000002092 0.000001289 0.000023541 292.2008999999998 AuxInfo=1/0/N:14,16,23,22,11,21,19,8,10,18,9,20,15,12,13,5,17,6,7,1,3,4,2/CRV:6.3,7.3,10.3,12.3,13.3,14.3,17.3,21.1/rA:49OOO1OCCCCCCCC3CCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s8s10;s6;s1s9;s6;s12s13;s7;s2s3s7;s12;s15;s4s18;s19s20;s2;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s14;s16;s16;s16;s18;s19;s1;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000271774 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2008999999998 0 1 AuxInfo=1/0/N:14,16,23,22,11,21,19,8,10,18,9,20,15,12,13,5,17,6,7,1,3,4,2/CRV:6.3,7.3,10.3,12.3,13.3,14.3,17.3,21.1/rA:49OOO1OCCCCCCCC3CCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s8s10;s6;s1s9;s6;s12s13;s7;s2s3s7;s12;s15;s4s18;s19s20;s2;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s14;s16;s16;s16;s18;s19;s1;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22771.inp" -scrdir="/scratch/" chk=000271774-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 000271774 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000713 0.000139 0.085972 0.024664 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.735327e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2087.3526304946 282 656 282 86 86 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 0 292.2008999999998 AuxInfo=1/0/N:14,16,23,22,11,21,19,8,10,18,9,20,15,12,13,5,17,6,7,1,3,4,2/CRV:6.3,7.3,10.3,12.3,13.3,14.3,17.3,21.1/rA:49OOO1OCCCCCCCC3CCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s8s10;s6;s1s9;s6;s12s13;s7;s2s3s7;s12;s15;s4s18;s19s20;s2;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s14;s16;s16;s16;s18;s19;s1;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.916862 0.000000 6.556010 2.319564 0.000000 6.463798 8.093625 8.603509 0.000000 3.146690 2.895756 3.680473 6.254613 0.000000 3.939706 3.694859 4.039721 4.930901 1.580447 0.000000 4.452270 2.432605 2.502162 7.568937 1.581285 2.643669 0.000000 5.147418 4.666115 4.228042 5.298425 2.580976 1.569010 3.019528 0.000000 2.497020 4.213554 5.021549 6.487626 1.547699 2.571648 2.590691 3.213057 0.000000 5.538914 3.774219 2.853388 7.740321 2.588285 3.039140 1.552950 2.549666 3.241078 0.000000 6.025193 4.376617 3.248644 6.752710 3.018657 2.602118 2.586175 1.544127 3.835276 1.543861 0.000000 3.508540 4.886455 5.561369 3.704458 2.583379 1.554242 4.000767 2.519555 2.884843 4.416041 3.925633 0.000000 1.494582 5.058727 6.217430 5.745895 2.543378 3.075829 3.943971 3.989241 1.536021 4.676635 4.995053 2.572530 0.000000 4.838268 3.272377 3.600819 5.076201 2.570754 1.559404 3.217180 2.560240 3.919773 3.763780 3.155586 2.525568 4.331071 0.000000 2.489726 5.425905 6.428573 4.230175 2.928070 2.623323 4.475004 3.560733 2.531987 5.042040 4.891076 1.428149 1.516147 3.744916 0.000000 4.556241 2.912475 3.339519 8.846088 2.601732 4.021139 1.565615 4.431963 2.962565 2.540723 3.942272 5.165563 4.329870 4.662421 5.282710 0.000000 5.325544 1.400895 1.254115 8.002124 2.587608 3.261500 1.541688 3.790536 3.934044 2.525277 3.163199 4.709714 5.077357 3.060093 5.407541 2.436162 0.000000 4.698425 5.878904 6.381272 2.378350 3.896315 2.559969 5.192052 3.141654 4.283187 5.439282 4.607725 1.415502 3.845686 2.962293 2.435354 6.478835 5.700238 0.000000 3.166940 6.718420 7.798663 3.745876 4.337399 3.908707 5.889479 4.725420 3.819439 6.412813 6.156866 2.458721 2.519698 4.862526 1.414922 6.646589 6.787881 2.790841 0.000000 5.092044 7.094841 7.765596 1.405600 5.047528 3.878907 6.454752 4.428928 5.152118 6.733081 5.941481 2.471920 4.343773 4.304474 2.828892 7.632141 7.028610 1.412643 2.421391 0.000000 4.464115 7.473940 8.408541 2.499026 5.242066 4.428197 6.766297 5.109252 4.980677 7.170408 6.630699 2.874867 3.836214 5.117383 2.471921 7.719384 7.515245 2.454241 1.407822 1.417021 0.000000 6.165673 1.481440 2.712126 8.894112 4.317219 4.872403 3.801599 5.807080 5.679829 4.963640 5.410989 6.030853 6.434206 4.051797 6.676554 4.211216 2.438860 6.834688 7.896840 8.037434 8.525555 0.000000 7.237351 9.388244 10.025136 1.464339 7.496094 6.273365 8.884926 6.663243 7.559708 9.089766 8.149309 4.922550 6.618802 6.477184 5.142497 10.084784 9.372165 3.719331 4.294280 2.453414 2.888734 10.188769 0.000000 2.734904 2.396467 3.870501 6.423565 1.110255 2.188437 2.167976 3.515619 2.153189 3.502724 3.961149 2.910055 2.687890 2.667369 3.105770 2.868638 2.666930 4.161999 4.412367 5.216075 5.332400 3.751931 7.609023 0.000000 5.007635 5.382653 5.057352 5.415243 2.880000 2.196644 3.433258 1.108745 2.937100 2.840425 2.178153 2.673134 3.659274 3.511267 3.348879 4.602991 4.520799 3.383323 4.420988 4.455160 4.912796 6.645106 6.660472 3.905831 0.000000 5.893410 5.394371 4.839210 4.696738 3.533751 2.190217 4.027240 1.107137 4.192655 3.509877 2.188154 2.757351 4.733502 2.736849 3.984357 5.495863 4.565802 2.840051 4.936478 4.084491 5.010582 6.379819 6.090774 4.340006 1.770675 0.000000 3.426478 4.963123 5.325663 6.512339 2.203200 2.804620 2.933277 2.875698 1.107361 3.018076 3.488445 3.109199 2.167297 4.307372 2.875835 3.395739 4.402872 4.378287 4.061585 5.235645 5.122870 6.425044 7.584705 3.088177 2.272122 3.845090 0.000000 2.593548 4.283392 5.227834 7.536551 2.198294 3.539780 2.766553 4.155595 1.102103 3.557324 4.500804 3.943568 2.133466 4.745498 3.449507 2.507425 4.105011 5.352643 4.630180 6.179299 5.891601 5.746763 8.564770 2.538442 3.875852 5.192023 1.783167 0.000000 6.468999 4.025546 2.601604 8.736366 3.539497 4.040114 2.181466 3.506798 4.228631 1.105443 2.184361 5.478164 5.705919 4.519038 6.131298 2.774589 2.678603 6.454385 7.510597 7.779266 8.261474 5.013383 10.112123 4.318089 3.846821 4.347459 4.027703 4.368703 0.000000 5.413686 4.580765 3.915846 7.914575 2.872594 3.444888 2.166574 2.832567 2.953581 1.108514 2.177422 4.567077 4.417869 4.499825 4.946821 2.698029 3.463623 5.661425 6.255500 6.836147 7.110873 5.876440 9.184683 3.879852 2.673586 3.841815 2.444109 3.174584 1.782118 0.000000 6.550371 4.098669 2.657725 6.933515 3.457606 2.920726 2.898779 2.196886 4.577702 2.177802 1.105491 4.335670 5.674561 2.886327 5.463791 4.324999 2.896131 4.857870 6.722825 6.249234 7.085584 4.877866 8.378950 4.191983 3.100407 2.511537 4.418875 5.223634 2.477172 3.086589 0.000000 6.899317 5.426923 4.055695 7.202958 4.012535 3.547276 3.531083 2.176557 4.591028 2.177665 1.107254 4.690546 5.748115 4.148358 5.619586 4.713188 4.148499 5.233821 6.798684 6.489855 7.203967 6.415930 8.565730 5.012041 2.468137 2.528014 4.017932 5.228300 2.528691 2.474090 1.771898 0.000000 2.031412 6.058138 7.139151 6.197735 3.496990 4.018853 4.754104 4.684382 2.172977 5.318160 5.687884 3.396075 1.104612 5.366909 2.163606 4.949103 6.014712 4.535717 2.689367 4.809293 4.061966 7.460737 6.909165 3.733248 4.122406 5.408593 2.438201 2.498072 6.330119 4.849552 6.483896 6.305686 0.000000 5.602902 4.297966 4.376636 4.417530 3.544704 2.214423 4.214845 2.823716 4.750706 4.511004 3.568973 2.752106 5.002269 1.103238 4.122244 5.708828 4.040508 2.626241 5.028170 3.917700 4.977413 4.898113 5.851291 3.703116 3.783013 2.543807 5.000985 5.670619 5.246374 5.219199 3.211107 4.389055 5.979898 0.000000 5.530491 2.822137 2.625433 6.073786 2.861556 2.223167 2.922915 2.815520 4.349288 3.371141 2.827717 3.506706 5.052849 1.101557 4.681031 4.381246 2.369653 3.991548 5.883066 5.363221 6.194964 3.441948 7.499697 3.014527 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2.460880 3.821518 3.680281 5.089731 5.646130 4.814945 5.936936 4.680559 4.766829 1.797132 0.000000 5.622090 3.136005 3.101875 9.743445 3.550922 4.837611 2.205892 5.099768 4.045178 2.857242 4.306174 6.111302 5.433071 5.277703 6.340597 1.105879 2.550480 7.365841 7.720023 8.582038 8.752551 4.160991 11.027856 3.781492 5.356678 6.118319 4.378959 3.584236 2.642548 3.148670 4.532321 4.978731 6.044533 6.301481 4.785274 5.484784 1.778147 1.790488 0.000000 5.602701 5.945419 6.150172 2.517676 4.297262 2.773078 5.366597 3.088050 4.949482 5.469748 4.404921 2.194542 4.757907 2.740791 3.443946 6.791737 5.665599 1.093820 3.883457 2.140006 3.420689 6.750909 3.979262 4.604901 3.576918 2.474476 4.986673 6.022021 6.391043 5.841110 4.456852 4.970941 5.505733 2.036725 3.644478 3.228587 7.103216 7.019499 7.569242 0.000000 3.074718 7.304294 8.529936 4.655171 4.935872 4.782806 6.464984 5.603057 4.152233 7.052258 6.969965 3.442426 2.684045 5.801375 2.162427 7.005121 7.447876 3.887313 1.096580 3.418996 2.168319 8.517744 4.964557 4.942912 5.186769 5.913958 4.425211 4.764569 8.139239 6.781699 7.602564 7.598896 2.483844 6.058768 6.788764 5.658208 6.846469 6.782205 8.105108 4.980037 0.000000 0.991629 4.319242 6.111927 6.189646 2.951919 3.630130 4.281510 5.027747 2.820719 5.499585 5.888729 3.282599 2.034385 4.239989 2.575320 4.555761 4.895726 4.396833 3.330102 4.882283 4.444168 5.454768 7.034233 2.262993 5.099566 5.706694 3.836048 3.049660 6.403507 5.572989 6.257176 6.850689 2.852190 5.009928 4.944041 3.699228 4.810060 3.968522 5.568665 5.211145 3.465586 0.000000 5.197436 8.502451 9.495632 2.801038 6.298624 5.521920 7.835119 6.164481 5.943130 8.238619 7.694886 3.968447 4.693567 6.172061 3.456501 8.736279 8.592052 3.455885 2.173919 2.199725 1.093738 9.527684 2.598028 6.347140 5.912946 6.015814 6.067506 6.796950 9.333885 8.134187 8.158313 8.226646 4.753924 5.977691 7.257846 6.097966 8.714633 8.624797 9.785562 4.330349 2.496352 5.231677 0.000000 6.042841 2.058306 3.778149 9.109645 4.755368 5.384968 4.487710 6.510640 6.003738 5.804352 6.292001 6.344168 6.557351 4.581348 6.837304 4.726043 3.318554 7.147864 7.959334 8.233833 8.610476 1.099085 10.319400 3.971328 7.298097 7.087605 6.873505 6.002106 5.942878 6.634310 5.829800 7.337220 7.573735 5.419244 4.181288 3.945103 5.795740 4.230684 4.772042 7.160930 8.497867 5.268991 9.554081 0.000000 6.949304 2.132353 2.651259 9.865369 4.962848 5.626357 4.124320 6.374287 6.263712 5.136002 5.731158 6.899417 7.179796 4.899970 7.538806 4.300978 2.712283 7.750010 8.813330 8.999773 9.492349 1.102883 11.189938 4.526909 7.188680 6.991355 6.935811 6.212244 4.949422 6.053318 5.171415 6.645756 8.157870 5.741827 4.142321 4.653055 5.396169 4.153892 3.963697 7.634043 9.412820 6.320414 10.513912 1.818011 0.000000 6.633123 2.130538 2.739672 8.468675 4.593518 4.786385 4.183046 5.647993 6.074765 5.151880 5.285731 5.935929 6.773618 3.675002 6.776117 4.913150 2.750170 6.536160 7.952174 7.757417 8.409405 1.103482 9.790055 4.120685 6.600327 6.043434 6.742457 6.321586 5.225286 6.153241 4.581921 6.262283 7.843398 4.333032 2.985646 3.341205 5.982343 4.806973 4.901236 6.292614 8.681371 5.863272 9.409549 1.816633 1.796426 0.000000 7.340208 9.875613 10.468714 2.134270 7.730864 6.575150 9.131478 6.828291 7.588703 9.243387 8.342647 5.166416 6.609507 7.011959 5.201689 10.267806 9.780030 4.096372 4.224180 2.781395 2.876816 10.791454 1.107585 7.941259 6.645981 6.301206 7.499294 8.574911 10.289959 9.208058 8.701890 8.671954 6.729205 6.459670 8.035000 7.153290 10.274633 10.330952 11.242630 4.487364 4.760813 7.285843 2.389523 10.952278 11.765293 10.460070 0.000000 7.013957 9.407357 10.284666 2.133864 7.649974 6.558970 9.108648 7.176225 7.699048 9.489094 8.668250 5.150977 6.615027 6.704058 5.197563 10.227024 9.551996 4.084124 4.224471 2.774806 2.873634 10.165255 1.107627 7.611191 7.203907 6.715556 7.864591 8.640669 10.525868 9.602039 8.878312 9.191151 6.912258 6.170009 7.764793 6.582963 10.390276 10.130969 11.195838 4.475349 4.764620 6.768467 2.392382 10.177272 11.207092 9.811955 1.809153 0.000000 8.249719 10.051784 10.558902 2.048106 8.296516 6.974449 9.614810 7.265481 8.472731 9.750181 8.692345 5.738555 7.617189 7.020620 6.118867 10.890675 10.004388 4.426129 5.359007 3.330202 3.961511 10.758719 1.099957 8.423208 7.339189 6.564859 8.468042 9.504462 10.731354 9.905812 8.832594 9.053023 7.949432 6.262867 7.985128 7.121804 11.058498 10.954170 11.790733 4.442220 6.060372 7.991988 3.691874 10.918565 11.752970 10.264754 1.804616 1.804639 0.000000 C19H26O4 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 0 292.2008999999998 AuxInfo=1/0/N:14,16,23,22,11,21,19,8,10,18,9,20,15,12,13,5,17,6,7,1,3,4,2/CRV:6.3,7.3,10.3,12.3,13.3,14.3,17.3,21.1/rA:49OOO1OCCCCCCCC3CCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s8s10;s6;s1s9;s6;s12s13;s7;s2s3s7;s12;s15;s4s18;s19s20;s2;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s14;s16;s16;s16;s18;s19;s1;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4585550 0.1579549 0.1454253 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= 18145 NPrTT= 91512 LenC2= 16079 LenP2D= 50802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.18D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 272 272 273 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1038.71073264818 -1038.74338762620 -0.032654978018 -1039.01233151308 -0.268943886881 -1037.78916724503 1.223164268047 -1039.02906839130 -1.239901146267 -1039.15988698213 -0.130818590834 -1039.16159976968 -0.001712787548 -1039.16190898117 -0.000309211492 -1039.16197056175 -0.000061580579 -1039.16197384813 -0.000003286383 -1039.16202188184 -0.000048033702 -1039.16202794808 -0.000006066242 -1039.16202602771 0.000001920370 -1039.16202828854 -0.000002260835 -1039.16202835734 -0.000000068793 -1039.16202836105 -0.000000003717 -1039.16202836142 -0.000000000361 -1039.16202836142 -0.000000000009 -1039.16202836151 -0.000000000085 -1039.16202836 19 1.033978008844e+03 -6.598278404761e+03 2.437785737060e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261076 IEndB= 261076 NGot= 402653184 MDV= 402488555 LenX= 402488555 LenY= 402408590 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= 402652408 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= 790000000 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= 1.69D-14 1.00D-09 XBig12= 3.43D+02 9.07D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.27D+02 2.37D+00. 147 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 3.54D-01 4.23D-02. 147 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.08D-04 7.05D-04. 80 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 1.39D-08 1.54D-05. 5 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 1.90D-12 2.15D-07. 2 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 1.94D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 675 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.280 7.337 206.119 -6.608 0.571 167.617 409.131 4.788 410.981 -16.762 12.349 286.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10341.300S 2018-03-15T13:18:22.000+01:00 -18.80569 -18.79163 -18.75799 -18.74797 -10.02381 -9.96285 -9.95136 -9.95085 -9.94537 -9.92923 -9.91935 -9.91413 -9.90628 -9.90480 -9.90415 -9.90255 -9.89628 -9.89013 -9.88937 -9.88844 -9.88799 -9.88437 -9.87972 -1.00669 -0.96685 -0.92742 -0.91263 -0.78981 -0.76645 -0.72394 -0.71090 -0.68847 -0.67321 -0.66280 -0.65290 -0.63084 -0.61101 -0.60562 -0.56738 -0.56084 -0.54347 -0.53302 -0.51345 -0.49430 -0.47786 -0.46488 -0.45242 -0.44118 -0.43312 -0.42425 -0.41384 -0.41260 -0.40868 -0.40507 -0.39441 -0.38875 -0.38117 -0.38000 -0.37710 -0.37321 -0.36794 -0.36669 -0.35110 -0.34748 -0.34069 -0.33568 -0.32962 -0.32638 -0.32065 -0.31854 -0.30768 -0.30281 -0.29857 -0.29701 -0.29299 -0.28109 -0.27496 -0.26994 -0.26222 -0.25693 -0.25629 -0.24998 -0.22239 -0.21774 -0.21187 -0.18857 -0.04486 -0.03870 -0.02953 0.03640 0.04386 0.05425 0.07272 0.08615 0.08776 0.09019 0.09214 0.09643 0.10658 0.11344 0.11462 0.12052 0.12752 0.12999 0.13334 0.14031 0.14070 0.14688 0.14907 0.15514 0.15708 0.15827 0.16236 0.16545 0.16749 0.17559 0.17937 0.18172 0.18727 0.19029 0.19437 0.19618 0.19720 0.20408 0.21176 0.21737 0.22321 0.22929 0.23167 0.23397 0.23681 0.24187 0.24714 0.25228 0.25679 0.26361 0.27177 0.27692 0.27873 0.28451 0.29081 0.29236 0.29639 0.30485 0.31001 0.31532 0.32271 0.32950 0.33325 0.34013 0.35269 0.35712 0.36468 0.36805 0.37389 0.37695 0.38413 0.38818 0.39523 0.40082 0.41185 0.41311 0.42520 0.42787 0.42984 0.43302 0.44638 0.45742 0.45792 0.46375 0.47045 0.47537 0.48282 0.48942 0.50848 0.52538 0.52739 0.53299 0.54427 0.55441 0.56051 0.56862 0.58137 0.58595 0.59300 0.61505 0.62358 0.63001 0.63959 0.65471 0.66973 0.67860 0.70141 0.71718 0.71909 0.74047 0.74971 0.77249 0.77922 0.79582 0.81261 0.81639 0.82250 0.83163 0.84995 0.86052 0.86634 0.88986 0.89077 0.90091 0.91246 0.91894 0.93974 0.95146 0.96011 0.97314 0.99472 1.00711 1.02008 1.02499 1.03953 1.04391 1.04818 1.05043 1.06171 1.07312 1.08038 1.08965 1.09946 1.10362 1.11668 1.11722 1.13953 1.15157 1.16563 1.16711 1.18173 1.19162 1.20716 1.21821 1.23214 1.24793 1.27872 1.29289 1.29854 1.31483 1.34469 1.37211 1.38963 1.39803 1.43996 1.47679 1.50429 1.52827 1.58307 1.74873 1.76336 1.79771 1.79896 22.33233 22.46009 22.51224 22.51449 22.54059 22.57550 22.58303 22.61265 22.63500 22.64401 22.66813 22.68544 22.70051 22.72499 22.72818 22.73949 22.75906 22.79818 22.81362 41.53266 41.53783 41.56201 41.58705 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 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 -0.441838 -0.281242 -0.224228 -0.268716 -0.184587 0.210071 0.257943 -0.475384 -0.566503 -0.461421 -0.451377 0.372794 -0.302076 -0.790472 0.237213 -0.785200 0.126235 -0.533094 -0.395019 0.287441 -0.399651 -0.506078 -0.535439 0.227388 0.217375 0.215868 0.223573 0.249222 0.225889 0.199909 0.239964 0.200560 0.241163 0.219480 0.253742 0.222833 0.226228 0.245225 0.226912 0.253070 0.247472 0.330769 0.244009 0.231210 0.243955 0.239419 0.220428 0.220640 0.244323 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 O O O O C C C C C C C C C C C C C C C C C C C -0.111069 -0.281242 -0.224228 -0.268716 0.042800 0.210071 0.257943 -0.042141 -0.093709 -0.035623 -0.010853 0.372794 -0.060913 -0.094417 0.237213 -0.086834 0.126235 -0.280024 -0.147547 0.287441 -0.155642 0.208506 0.149952 0.00000 -7.07566334e-01 -9.70137439e-02 2.62495113e-01 2.69279522e+02 7.33680683e+00 2.06118877e+02 -6.60754814e+00 5.71013299e-01 1.67617408e+02 -10.2062 -3.1147 0.0004 0.0004 0.0007 11.4506 35.1984 55.6255 70.8462 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 34.9739 55.6091 70.8419 77.5158 82.7450 94.6869 109.3710 119.2314 145.4569 146.8737 176.7573 187.9341 208.1074 217.1825 220.3733 231.8232 249.5782 254.8678 264.2075 281.5709 288.8306 295.6117 307.8162 317.2649 336.3652 353.2192 368.7308 396.0434 407.3122 437.4142 452.2312 461.7306 501.3415 509.7875 537.4356 542.5176 606.0897 620.3621 624.3090 672.8833 684.6380 703.1905 728.3648 749.8835 775.0275 786.4260 811.5549 818.8485 848.3385 852.9825 871.2750 883.1666 901.2472 911.3264 941.4638 943.0424 963.2689 973.3938 985.2093 994.9562 1007.0436 1018.1348 1045.4474 1053.6213 1073.4303 1085.2818 1100.6579 1107.6253 1111.9265 1113.5874 1115.9301 1140.3425 1146.8730 1153.3688 1170.0897 1180.8541 1188.0468 1204.3641 1208.1592 1215.0459 1232.5411 1237.0136 1247.1382 1270.6204 1284.0168 1303.9712 1311.8549 1334.1693 1335.1635 1344.1705 1351.4735 1359.9683 1369.0385 1385.1699 1387.9709 1396.4335 1415.0210 1421.0243 1436.2464 1448.9505 1451.8652 1455.6255 1460.6804 1464.0227 1466.0684 1471.5398 1473.8213 1479.6461 1484.8042 1487.4615 1489.9080 1498.5842 1574.4275 1617.7083 1620.8668 2957.9361 2970.3808 2975.1089 2979.0410 2984.4201 2994.8784 2998.0588 3000.0220 3001.4837 3030.0976 3032.6658 3044.9428 3045.2704 3058.0374 3072.7295 3080.5385 3087.3907 3098.5883 3101.3867 3102.4433 3123.0819 3126.6816 3145.8680 3157.5437 3164.1559 3550.1065 4.2201 4.1917 3.8086 4.1328 2.3625 3.4504 1.5528 3.4073 3.3957 3.7270 2.4666 1.7947 1.7952 1.5186 1.9509 1.6586 2.5603 1.8985 2.5811 1.9308 2.4397 2.2784 2.9877 2.9773 3.2730 3.7982 2.6122 3.3802 3.2698 3.4781 3.0113 3.1994 3.1281 3.5930 3.9080 3.4195 3.9011 3.2630 3.9585 3.8143 3.4874 5.0771 5.9140 3.6367 3.2731 2.9158 1.5944 2.4672 1.9629 2.9720 2.5629 2.0157 1.9669 2.3317 2.9542 1.5440 2.0183 1.8118 1.8197 2.4615 3.8174 2.6389 1.7960 2.6678 2.3392 1.8855 2.9287 2.2686 1.2623 1.3392 1.8900 1.5797 1.4378 1.5803 1.7403 1.7105 2.1459 1.8911 1.6206 1.9706 1.4133 2.7729 1.7634 2.0159 1.3186 1.6728 1.3476 1.4845 1.4227 1.4393 1.4563 1.1454 1.5929 4.1772 1.2739 1.1977 3.2783 1.1767 1.1830 1.0898 1.0503 1.0870 1.0685 1.0549 1.0503 1.0608 1.0708 1.0880 1.0837 1.1521 1.8353 1.1742 7.1681 9.4495 6.7552 1.0330 1.0794 1.0632 1.0615 1.0378 1.0582 1.0434 1.0636 1.0301 1.0987 1.0860 1.0973 1.1039 1.1009 1.0990 1.0955 1.0980 1.1012 1.0970 1.1033 1.0987 1.0895 1.1048 1.0898 1.0945 1.0661 0.0030 0.0076 0.0113 0.0146 0.0095 0.0182 0.0109 0.0285 0.0423 0.0474 0.0454 0.0373 0.0458 0.0422 0.0558 0.0525 0.0940 0.0727 0.1062 0.0902 0.1199 0.1173 0.1668 0.1766 0.2182 0.2792 0.2093 0.3124 0.3196 0.3921 0.3628 0.4019 0.4632 0.5502 0.6651 0.5930 0.8443 0.7399 0.9090 1.0175 0.9631 1.4792 1.8485 1.2049 1.1584 1.0625 0.6187 0.9747 0.8323 1.2740 1.1463 0.9263 0.9413 1.1410 1.5428 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