Gaussian 09 GINC-KIMIK2199 CBGUSER 000010064 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 306.2075999999998 0 1 AuxInfo=1/0/N:24,23,20,22,16,12,10,19,14,13,15,21,17,8,11,18,9,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,15.3,16.3,22.1/rA:45OOO1ONCCCCCC3CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s5s7;s1s6;s6;s6;s7;s8;s5s10;s11s13;s12;s3s9s16;s1s11;s5;s15;s4s18;s20s21;s19;s23;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s2;s19;s19;s20;s22;s23;s4;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-35857.inp" -scrdir="/scratch/" chk=000010064.chk nprocshared=24 mem=100GB #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 000010064 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 18 19 19 19 20 20 21 22 23 23 24 24 9 18 7 37 17 21 43 8 14 19 7 9 10 11 8 12 13 25 17 26 14 27 28 15 18 16 29 30 15 31 32 33 34 20 17 35 36 21 23 38 39 22 40 22 41 24 42 44 45 1.4637 1.3757 1.4318 0.972 1.2328 1.3563 0.9727 1.4707 1.5045 1.449 1.5226 1.5334 1.593 1.5289 1.5899 1.5416 1.5607 1.1051 1.5364 1.0953 1.6118 1.0965 1.0974 1.4165 1.3773 1.5326 1.0971 1.0933 1.5511 1.0959 1.0952 1.0968 1.0975 1.3913 1.5159 1.0948 1.0958 1.3775 1.4979 1.0983 1.0953 1.4126 1.0861 1.4072 1.0884 1.3378 1.0874 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 21 8 8 14 7 7 7 9 9 10 2 2 2 6 6 8 5 5 5 7 7 13 1 1 1 6 6 17 6 6 6 14 14 27 6 6 15 7 7 7 16 16 29 8 8 8 15 15 31 5 5 5 10 10 33 11 11 13 12 12 12 17 17 35 3 3 9 1 1 11 5 5 5 23 23 38 15 15 22 4 4 18 20 20 21 19 19 24 23 23 44 1 2 4 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 12 12 12 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 37 43 14 19 19 9 10 11 10 11 11 6 8 12 8 12 12 7 13 25 13 25 25 6 17 26 17 26 26 14 27 28 27 28 28 15 18 18 16 29 30 29 30 30 15 31 32 31 32 32 10 33 34 33 34 34 13 20 20 17 35 36 35 36 36 9 16 16 11 21 21 23 38 39 38 39 39 22 40 40 18 22 22 21 41 41 24 42 42 44 45 45 103.2466 107.9508 108.8458 108.8748 114.588 114.3626 119.1127 107.5993 105.5616 114.2778 95.866 113.7952 109.6342 112.6063 104.2104 98.9807 112.3275 119.0721 113.1908 134.5895 95.556 110.9375 95.5735 90.3399 107.2628 106.6767 109.021 114.0267 112.2446 107.3884 115.6464 109.82 109.397 106.7492 107.7259 107.1502 127.346 109.4867 122.71 110.0887 109.8727 113.4899 108.4264 108.3235 106.465 105.6406 113.3649 109.7331 109.6067 109.2031 109.1862 116.2481 108.4442 110.8261 107.5511 107.2131 106.0493 118.7547 117.0838 124.1382 111.6188 111.8309 109.0253 108.2267 108.4452 107.5575 121.1542 120.4553 118.2884 112.1392 127.1969 120.4546 111.6078 109.9848 112.4296 105.818 110.0531 106.6179 119.6834 120.6623 119.6518 121.4666 120.5513 117.9298 121.843 118.3101 119.8164 123.9853 117.54 118.4731 120.4182 121.5661 118.0156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 18 18 18 9 9 37 37 37 43 43 14 14 14 19 19 19 8 8 8 19 19 19 8 8 8 14 14 14 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 9 9 10 10 2 2 2 6 6 6 12 12 12 2 2 2 6 6 6 8 8 8 5 5 5 7 7 7 25 25 25 1 1 6 6 26 26 6 6 6 27 27 27 28 28 28 6 6 18 18 6 6 15 15 7 7 7 29 29 29 30 30 30 8 8 31 31 32 32 11 11 13 13 12 12 35 35 36 36 1 1 11 11 5 5 38 38 39 39 15 15 40 40 4 4 18 18 19 19 42 42 1 1 1 1 1 2 2 2 4 4 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 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 8 8 8 8 8 8 8 8 8 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 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 9 9 9 18 18 7 7 7 21 21 8 8 8 8 8 8 14 14 14 14 14 14 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 20 20 20 20 17 17 17 17 17 17 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 6 17 26 11 21 6 8 12 18 22 7 13 25 7 13 25 10 33 34 10 33 34 23 38 39 23 38 39 2 8 12 2 8 12 2 8 12 1 17 26 1 17 26 1 17 26 14 27 28 14 27 28 14 27 28 15 18 15 18 15 18 5 13 25 5 13 25 5 13 25 16 29 30 16 29 30 16 29 30 15 31 32 15 31 32 15 31 32 3 16 3 16 3 16 5 33 34 5 33 34 5 33 34 13 20 13 20 1 21 1 21 17 35 36 17 35 36 17 35 36 11 20 11 20 11 20 22 40 22 40 3 9 3 9 3 9 4 22 4 22 24 42 24 42 24 42 21 41 21 41 20 41 20 41 44 45 44 45 33.0118 -89.5482 154.7771 -17.7025 157.0042 179.0307 -71.817 58.6047 -179.0524 -1.739 -39.4991 126.0149 -138.0005 89.985 -104.501 -8.5164 -19.6436 -140.9012 103.0797 -149.2519 89.4904 -26.5286 173.2922 56.1619 -62.4798 -59.9993 -177.1296 64.2286 -74.496 167.4975 40.8624 57.6 -60.4066 172.9583 179.4517 61.4451 -65.19 -144.5934 -26.7183 95.6822 86.2945 -155.8305 -33.43 -33.1305 84.7446 -152.8549 9.5581 -111.2956 131.3683 144.2276 23.3739 -93.9622 -107.0232 132.1231 14.787 -27.2683 145.0655 -149.7013 22.6325 90.495 -97.1712 -30.1242 160.8714 68.3658 85.6167 -83.3877 -175.8934 -152.5183 38.4774 -54.0283 62.8872 -56.4577 -175.5159 -55.7141 -175.059 65.8828 -170.6374 70.0177 -49.0405 -111.9289 128.0352 5.6713 53.8191 -66.2168 171.4194 149.9189 29.883 -92.4808 -36.0551 147.602 -154.2659 29.3912 80.7098 -95.6331 36.5581 158.2893 -88.0361 159.0565 -79.2123 34.4623 -86.1413 35.5899 149.2645 -1.3556 176.9646 -172.7598 5.5604 -4.2379 -179.3477 168.5213 -6.5885 58.4122 -63.0004 178.1915 178.6346 57.2221 -61.5861 -66.2122 172.3752 53.567 -11.3087 170.4983 111.165 -67.028 -129.2647 52.5424 -1.2809 179.2984 176.9398 -2.4809 137.3343 -46.2963 -99.186 77.1834 17.2136 -166.417 6.1542 -171.2272 -179.5348 3.0839 119.1995 -61.2742 -121.1777 58.3486 -6.3531 173.1731 -1.9324 -179.9226 177.4942 -0.496 -176.3267 1.6339 1.0797 179.0403 179.7818 -0.3329 0.2596 -179.8551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 15639 LenP2D= 50477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.35D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00274 0.00384 0.00609 0.00726 0.00766 0.00935 0.01238 0.01243 0.01461 0.01602 0.01699 0.01848 0.01948 0.01960 0.02050 0.02085 0.02187 0.02208 0.02230 0.02267 0.02745 0.02914 0.02932 0.03182 0.03508 0.03979 0.04050 0.04271 0.04563 0.04731 0.04854 0.04996 0.05011 0.05061 0.05184 0.05533 0.05682 0.05910 0.06119 0.06314 0.06651 0.06892 0.07384 0.07758 0.07868 0.08153 0.08521 0.08615 0.08913 0.08952 0.09238 0.09432 0.09921 0.10135 0.10278 0.10972 0.11448 0.12620 0.13405 0.14294 0.15771 0.15983 0.15987 0.15997 0.15999 0.16011 0.16074 0.16376 0.17419 0.18310 0.19316 0.20198 0.20993 0.21915 0.22055 0.22541 0.23121 0.23621 0.24526 0.24607 0.24871 0.25045 0.25324 0.25880 0.26249 0.26613 0.26974 0.27796 0.28161 0.29246 0.29811 0.31084 0.32656 0.32877 0.33366 0.33873 0.33944 0.33990 0.34023 0.34060 0.34095 0.34143 0.34180 0.34199 0.34224 0.34262 0.34426 0.34488 0.35040 0.35118 0.35268 0.35462 0.35481 0.36598 0.37902 0.39425 0.40646 0.41138 0.43734 0.44566 0.45635 0.47493 0.49519 0.52834 0.52966 0.53846 0.58393 0.89652 RFO step: Lambda=-4.74943849D-08. 1 2 0.00073120 0.00000031 0.00000183 0.00000181 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 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0.00035 0.00014 0.00035 -0.00011 -0.00014 -0.00004 -0.00008 0.00003 0.00025 0.00007 0.00029 0.00016 0.00037 0.00000 -0.00005 0.00006 0.00002 -0.00004 0.00001 0.00000 0.00005 0.00019 0.00016 -0.00004 -0.00007 2.85810 2.67659 2.80670 1.87440 2.36892 2.64973 1.86992 2.81301 2.79423 2.79128 2.91558 2.95166 2.96510 2.89094 2.96721 2.92150 2.94988 2.11658 2.93638 2.08596 2.92159 2.08897 2.08628 2.65058 2.65210 2.93322 2.09456 2.08588 2.87855 2.09928 2.09012 2.08963 2.10371 2.67939 2.88288 2.09486 2.08428 2.66136 2.86727 2.09715 2.11694 2.67797 2.07115 2.68890 2.07572 2.56233 2.07885 2.07036 2.07438 1.81106 1.88667 1.92911 2.06745 1.99020 1.99362 2.06653 1.92444 1.86433 1.93359 1.71991 1.94298 1.87287 1.92544 1.87819 1.84874 1.95237 1.98373 1.95156 1.87993 1.93466 1.95213 1.85767 1.88753 1.82207 1.91194 1.84802 1.99271 1.97659 1.90455 1.98142 1.90015 1.88782 1.88281 1.92999 1.87893 2.23700 1.89266 2.15261 1.91373 1.91321 1.93813 1.91465 1.91074 1.87294 1.93541 1.92686 1.88688 1.91567 1.93931 1.85813 1.94687 1.86994 1.95274 1.90872 1.90892 1.87450 2.06339 2.02993 2.18574 1.93443 1.88651 1.95313 1.89944 1.89070 1.89875 2.12715 2.14089 2.01505 1.95627 2.22172 2.10464 1.96211 1.87774 1.96100 1.88975 1.90777 1.86115 2.10728 2.09713 2.07870 2.07849 2.16717 2.03736 2.12820 2.08158 2.07269 2.17921 2.00217 2.10173 2.12280 2.12135 2.03903 0.56259 -1.57837 2.65326 -0.28430 2.82107 -3.00729 -1.00101 1.17207 -3.07570 0.04581 0.12166 2.27322 -1.94818 2.54454 -1.58707 0.47471 -0.88078 -2.96917 1.26395 2.98086 0.89247 -1.15760 2.67052 0.59151 -1.45177 -1.15877 3.04540 1.00212 -1.34818 2.87815 0.70796 0.90379 -1.15306 2.95994 3.01740 0.96054 -1.20964 -2.59975 -0.51246 1.68158 1.43571 -2.76018 -0.56614 -0.60226 1.48504 -2.60411 0.42237 -1.67507 2.57116 2.74433 0.64689 -1.39007 -1.64363 2.54212 0.50516 -0.49989 2.59648 -2.65055 0.44581 1.60189 -1.58492 -1.13555 3.03749 0.97949 0.88590 -1.22425 3.00094 3.03641 0.92627 -1.13173 1.07369 -1.02916 -3.09565 -0.97926 -3.08211 1.13458 -3.07200 1.10834 -0.95816 -1.30710 2.84901 0.82289 0.84412 -1.28296 2.97411 2.88418 0.75711 -1.26901 -0.50713 2.64922 -2.54308 0.61327 1.50870 -1.61814 0.56974 2.63505 -1.59982 2.67698 -1.54090 0.50741 -1.55572 0.50958 2.55790 0.14363 -3.09025 -2.94660 0.10270 -0.11832 3.05674 2.98072 -0.12740 1.09721 -0.98293 -3.07337 -3.08401 1.11904 -0.97140 -1.03308 -3.11322 1.07952 -0.29324 2.94967 1.84036 -1.19992 -2.39232 0.85058 -0.01553 3.13855 3.02649 -0.10261 2.23800 -0.91848 -1.97285 1.15386 0.08891 -3.06757 0.07809 -3.04491 -3.10250 0.05770 2.30276 -0.85193 -1.90844 1.22004 0.11256 -3.04214 -0.04770 3.13504 3.08153 -0.01891 -3.09566 0.00498 0.02629 3.12693 3.10621 -0.03478 -0.02157 3.12061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000008 0.004185 0.000731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.324386e-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 1 1 2 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 18 19 19 19 20 20 21 22 23 23 24 24 9 18 7 37 17 21 43 8 14 19 7 9 10 11 8 12 13 25 17 26 14 27 28 15 18 16 29 30 15 31 32 33 34 20 17 35 36 21 23 38 39 22 40 22 41 24 42 44 45 1.5124 1.4165 1.4852 0.9919 1.2536 1.4022 0.9895 1.4884 1.4786 1.477 1.5428 1.562 1.569 1.5298 1.5702 1.546 1.561 1.12 1.5539 1.1039 1.546 1.1054 1.104 1.4027 1.4034 1.5522 1.1084 1.1038 1.5232 1.1109 1.1061 1.1058 1.1133 1.4179 1.5255 1.1086 1.1029 1.4083 1.5173 1.1098 1.1203 1.4171 1.096 1.4229 1.0984 1.3559 1.1001 1.0956 1.0977 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 7 21 8 8 14 7 7 7 9 9 10 2 2 2 6 6 8 5 5 5 7 7 13 1 1 1 6 6 17 6 6 6 14 14 27 6 6 15 7 7 7 16 16 29 8 8 8 15 15 31 5 5 5 10 10 33 11 11 13 12 12 12 17 17 35 3 3 9 1 1 11 5 5 5 23 23 38 15 15 22 4 4 18 20 20 21 19 19 24 23 23 44 1 2 4 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 12 12 12 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 37 43 14 19 19 9 10 11 10 11 11 6 8 12 8 12 12 7 13 25 13 25 25 6 17 26 17 26 26 14 27 28 27 28 28 15 18 18 16 29 30 29 30 30 15 31 32 31 32 32 10 33 34 33 34 34 13 20 20 17 35 36 35 36 36 9 16 16 11 21 21 23 38 39 38 39 39 22 40 40 18 22 22 21 41 41 24 42 42 44 45 45 103.7658 108.0962 110.5277 118.4729 114.0316 114.2343 118.4013 110.2549 106.8275 110.7774 98.5424 111.3392 107.3029 110.3141 107.6177 105.9229 111.8688 113.659 111.813 107.6999 110.8566 111.8522 106.4416 108.1471 104.3977 109.5515 105.8844 114.1737 113.2459 109.1214 113.5255 108.8581 108.1665 107.8691 110.5962 107.6584 128.1702 108.4462 123.3308 109.6507 109.6255 111.0404 109.703 109.4751 107.3101 110.8855 110.4066 108.1056 109.7633 111.1188 106.4589 111.5599 107.1381 111.8864 109.3685 109.359 107.3948 118.2226 116.3077 125.2328 110.8322 108.0872 111.9077 108.8293 108.3346 108.7878 121.877 122.6682 115.449 112.0836 127.2943 120.5899 112.4317 107.584 112.3565 108.2652 109.3078 106.6359 120.7389 120.1561 119.1012 119.0885 124.1696 116.7325 121.935 119.2664 118.7575 124.8573 114.7211 120.4173 121.6291 121.543 116.8278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 18 18 18 9 9 37 37 37 43 43 14 14 14 19 19 19 8 8 8 19 19 19 8 8 8 14 14 14 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 9 9 10 10 2 2 2 6 6 6 12 12 12 2 2 2 6 6 6 8 8 8 5 5 5 7 7 7 25 25 25 1 1 6 6 26 26 6 6 6 27 27 27 28 28 28 6 6 18 18 6 6 15 15 7 7 7 29 29 29 30 30 30 8 8 31 31 32 32 11 11 13 13 12 12 35 35 36 36 1 1 11 11 5 5 38 38 39 39 15 15 40 40 4 4 18 18 19 19 42 1 1 1 1 1 2 2 2 4 4 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 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 8 8 8 8 8 8 8 8 8 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 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 9 9 9 18 18 7 7 7 21 21 8 8 8 8 8 8 14 14 14 14 14 14 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 20 20 20 20 17 17 17 17 17 17 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 6 17 26 11 21 6 8 12 18 22 7 13 25 7 13 25 10 33 34 10 33 34 23 38 39 23 38 39 2 8 12 2 8 12 2 8 12 1 17 26 1 17 26 1 17 26 14 27 28 14 27 28 14 27 28 15 18 15 18 15 18 5 13 25 5 13 25 5 13 25 16 29 30 16 29 30 16 29 30 15 31 32 15 31 32 15 31 32 3 16 3 16 3 16 5 33 34 5 33 34 5 33 34 13 20 13 20 1 21 1 21 17 35 36 17 35 36 17 35 36 11 20 11 20 11 20 22 40 22 40 3 9 3 9 3 9 4 22 4 22 24 42 24 42 24 42 21 41 21 41 20 41 20 41 44 45 44 32.2303 -90.4409 152.0124 -16.2865 161.6349 -172.2929 -57.3492 67.1589 -176.2349 2.6125 6.9833 130.2523 -111.6192 145.8421 -90.8888 27.2396 -50.4314 -170.1013 72.4456 170.7892 51.1193 -66.3339 153.0185 33.9066 -83.1628 -66.3442 174.5438 57.4745 -77.2655 164.8944 40.5499 51.7401 -66.0999 169.5556 172.86 55.02 -69.3245 -148.9622 -29.362 96.3415 82.2747 -158.1251 -32.4217 -34.5047 85.0954 -149.2011 24.2788 -95.8759 147.4162 157.3002 37.1454 -79.5625 -94.1098 145.7355 29.0275 -28.631 148.7676 -151.8558 25.5428 91.7974 -90.804 -65.068 174.0457 56.1268 50.7438 -70.1425 171.9385 173.9653 53.079 -64.8399 61.5305 -58.9605 -177.3608 -56.0965 -176.5876 65.0122 -176.0032 63.5058 -54.8945 -74.8633 163.2591 47.1753 48.3817 -73.4958 170.4203 165.2765 43.3989 -72.6849 -29.0479 151.8094 -145.7039 35.1534 86.4532 -92.6895 32.5595 150.9026 -91.7495 153.2731 -88.3839 28.9641 -89.2343 29.1088 146.4567 8.2348 -177.0611 -168.8113 5.8927 -6.7818 175.1391 170.7705 -7.3086 62.8667 -56.313 -176.0832 -176.6893 64.1309 -55.6392 -59.1818 -178.3616 61.8683 -16.8196 168.9943 105.4335 -68.7527 -137.0816 48.7322 -0.8939 179.8255 173.3919 -5.8887 128.2239 -52.6409 -113.044 66.0912 5.0861 -175.7788 4.48 -174.4522 -177.7575 3.3102 131.937 -48.8263 -109.35 69.8867 6.4401 -174.3232 -2.7331 179.6273 176.555 -1.0845 -177.366 0.2852 1.5062 179.1574 177.9621 -2.0022 -1.2338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2075999999998 AuxInfo=1/0/N:24,23,20,22,16,12,10,19,14,13,15,21,17,8,11,18,9,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,15.3,16.3,22.1/rA:45OOO1ONCCCCCC3CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s5s7;s1s6;s6;s6;s7;s8;s5s10;s11s13;s12;s3s9s16;s1s11;s5;s15;s4s18;s20s21;s19;s23;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s2;s19;s19;s20;s22;s23;s4;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.555171 0.000000 2.723412 4.686466 0.000000 2.920311 7.052458 4.480697 0.000000 5.406559 2.806970 6.599520 7.265455 0.000000 2.413686 2.415250 3.683440 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2.682019 3.302036 3.765064 5.274352 4.060936 4.654197 3.119321 2.180993 3.198279 6.241537 5.643882 4.532764 5.588387 7.009777 7.933852 5.384000 0.000000 3.367804 2.893787 5.032290 5.934093 3.388239 2.192037 3.090794 3.836143 2.635188 1.105427 3.428346 4.365505 4.838570 2.158938 4.514991 4.434841 4.009214 3.860920 4.615434 5.658312 5.156802 5.905312 5.146094 5.885501 4.635194 2.272108 0.000000 2.979755 3.908113 5.342853 4.798119 3.010011 2.181927 3.426868 3.666298 2.960739 1.104010 2.572387 4.703589 4.163046 2.193157 3.497285 5.088941 4.447426 2.920418 4.269963 4.381721 3.945625 4.542924 4.487218 5.408461 4.696415 3.118594 1.783593 0.000000 5.251417 2.678835 4.453418 7.225871 4.273053 3.512668 2.183956 2.883201 4.068469 4.722370 4.033094 1.108380 3.428376 4.831126 4.119060 2.190415 3.490788 5.053589 5.151505 5.295293 6.079327 6.156295 6.581352 7.655296 2.681017 4.701969 5.123163 5.578165 0.000000 4.084715 3.420453 3.557512 5.598814 4.189873 2.863596 2.198593 2.835975 3.312627 4.344148 2.756816 1.103803 2.667625 4.810055 2.796135 2.184070 2.767794 3.617153 5.312423 3.768409 4.451525 4.488628 6.536420 7.774081 3.199946 4.255922 4.946990 4.913159 1.781835 0.000000 5.302241 4.251778 5.636604 6.205148 3.418564 3.701905 2.959868 2.209102 4.804426 4.721213 3.142121 2.852058 1.110904 4.620474 2.167643 4.316239 4.802010 4.342419 4.095123 2.989625 4.843058 4.260019 5.209369 6.498698 2.425613 5.751903 5.636505 5.120977 3.013243 2.260417 0.000000 5.673978 4.677032 6.748981 6.392237 2.577968 3.960974 3.527959 2.175594 5.355354 4.420909 3.337996 4.111359 1.106060 3.966050 2.181203 5.553774 5.823771 4.593106 2.915605 2.887131 4.996625 4.261985 3.701764 5.017793 2.578867 6.196801 5.467484 4.618030 4.360981 3.740470 1.775878 0.000000 5.203929 3.876578 7.144760 6.982903 2.091041 3.496754 3.863688 3.445676 4.742953 2.178739 4.115422 5.401331 4.369151 1.105774 4.469559 6.149441 6.035656 4.985595 2.637291 5.522542 5.951213 6.147939 2.617894 3.245881 4.113897 4.796848 2.684129 2.359580 5.911901 5.803777 5.398667 4.438944 0.000000 5.224673 2.395627 6.517733 7.536621 2.157035 3.118276 2.962880 2.956394 4.277361 2.184211 4.246718 4.450729 4.348196 1.113298 4.742737 5.089697 5.305878 5.252693 2.830797 6.050969 6.464385 6.771859 3.575480 4.153265 3.341397 4.212921 2.314777 3.047386 4.783411 5.141601 5.154883 4.691554 1.788359 0.000000 4.324126 2.486606 3.104009 6.919380 5.155053 3.246760 2.714161 4.213629 2.895535 4.314628 4.314125 2.169497 5.047176 4.969296 5.134990 1.108569 2.155891 4.838955 6.330435 6.320584 6.103649 6.732274 7.590162 8.548837 4.421854 3.036385 4.184889 5.204109 2.528430 3.084348 5.005555 6.083924 6.033178 4.740964 0.000000 4.592765 3.893020 2.550863 6.624378 6.024013 4.011210 3.508297 4.806359 3.528093 5.421080 4.515463 2.214358 5.134635 6.158707 5.111875 1.102949 2.145312 4.877848 7.209241 6.036085 5.869305 6.374993 8.499951 9.603696 5.000306 4.041721 5.524925 6.137469 2.528671 2.561812 4.770867 6.220033 7.226551 6.147305 1.798053 0.000000 5.526344 0.991877 5.515035 7.997135 3.311358 3.298985 2.026054 2.650925 4.147758 3.696313 4.469245 2.663590 4.071260 3.355014 4.836008 3.319213 4.300288 5.587663 4.022744 6.241911 6.856564 7.104674 5.401718 6.184513 2.393389 4.312152 3.816673 4.768877 2.470793 3.654539 4.274187 4.766545 4.393253 2.819001 2.856873 4.128900 0.000000 6.917973 4.512045 8.082456 8.186937 2.098480 4.742357 4.047050 2.535529 6.294766 4.598520 4.795586 5.049779 2.925000 3.410185 4.108899 6.459137 6.953434 6.139191 1.109782 5.056905 6.826189 6.322181 2.142250 3.177356 2.374639 6.837131 5.458184 5.008843 5.028941 5.163165 3.571354 2.341724 3.670555 3.782604 6.611887 7.256496 4.355235 0.000000 7.081943 3.919649 8.243457 8.851362 2.166869 4.767246 4.060600 2.980371 6.243472 4.248239 5.333353 5.299991 4.062329 2.772975 5.089817 6.478336 7.021146 6.629732 1.120254 6.252352 7.568468 7.365615 2.163587 2.666005 2.745609 6.508802 4.813972 4.855640 5.245988 5.753973 4.755486 3.838986 2.980840 2.664738 6.330951 7.376262 3.717633 1.788417 0.000000 5.300078 6.472738 6.497765 4.664430 4.766612 4.800884 5.034640 4.341948 5.667476 5.532341 3.401598 5.192080 2.864771 5.761097 2.184694 6.272113 6.017133 3.901735 5.461927 1.096007 3.462527 2.172618 5.844289 7.166572 5.039940 6.684506 6.581428 5.286829 5.775200 4.344807 3.069055 2.802918 6.124455 6.701456 7.122167 6.746076 6.824072 5.058169 6.485152 0.000000 4.685512 7.579771 6.153548 2.745981 6.274444 5.371726 6.172487 5.988126 5.659227 6.070224 3.862497 6.271497 4.782528 6.812165 3.451787 6.856738 6.066772 3.407762 7.258969 2.176404 2.176010 1.098422 7.468282 8.737290 6.902311 6.604357 6.948930 5.514761 7.125011 5.423384 5.063380 5.009878 7.086296 7.815181 7.763017 7.283379 8.174318 7.127530 8.282211 2.487226 0.000000 6.764177 5.733021 8.724239 7.600291 2.742726 5.124393 5.208909 3.976795 6.590205 4.395571 4.954221 6.499752 4.104142 3.359755 4.467720 7.684679 7.684976 5.957079 2.215487 5.061535 6.422650 5.981488 1.100085 2.135218 4.451541 7.017337 5.275943 4.255449 6.856205 6.520345 5.106709 3.457352 2.854903 4.134609 7.860394 8.628085 5.966717 2.606004 3.119417 5.157346 6.655748 0.000000 3.925354 8.021757 5.475897 0.989522 7.327766 5.629637 6.798013 7.102374 5.299437 6.263153 4.419714 6.873160 6.266146 7.418982 4.758094 6.942409 5.735054 3.251614 8.552250 3.968258 1.979495 2.561078 8.766917 9.963958 8.124162 6.027062 6.844981 5.601140 7.895308 6.198418 6.609174 6.752382 7.692941 8.342888 7.771635 7.347350 8.797310 8.669203 9.475998 4.671083 2.389610 8.016232 0.000000 8.758089 7.115133 10.752275 9.822684 4.533466 7.040314 7.032530 5.898029 8.457155 5.975858 7.198144 8.436618 6.381627 4.685390 6.880783 9.546652 9.638446 8.167186 3.545222 7.543793 8.733160 8.407378 2.144049 1.095585 6.113714 8.644555 6.553001 5.915670 8.658657 8.659041 7.328354 5.741563 3.873681 5.033539 9.496165 10.539600 7.224283 4.101661 3.759069 7.628216 9.064599 2.487576 10.277726 0.000000 8.667616 6.072119 10.283688 10.198317 3.999015 6.617448 6.280336 5.220094 8.052145 5.646576 7.083172 7.647852 6.060818 4.143141 6.847270 8.744467 9.084396 8.216923 2.814688 7.788047 9.017748 8.784982 2.144955 1.097713 5.168381 8.174395 6.099753 5.932867 7.689593 8.052906 6.892332 5.574261 3.626173 4.110962 8.546282 9.708254 5.994335 3.462312 2.468172 7.941981 9.587245 3.120214 10.766033 1.868370 0.000000 0.3775123 0.2096815 0.1675388 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= 272 272 273 273 273 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 15685 LenP2D= 50546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.35D-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= 273 274 274 275 275 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1090.31631469387 -1090.45523295076 -0.138918256889 -1090.60628756749 -0.151054616733 -1089.63381379955 0.972473767935 -1090.60164020526 -0.967826405709 -1090.71377089515 -0.112130689883 -1090.71438310778 -0.000612212632 -1090.71465292264 -0.000269814856 -1090.71466484720 -0.000011924568 -1090.71484375133 -0.000178904125 -1090.71484347639 0.000000274933 -1090.71484453718 -0.000001060785 -1090.71484492361 -0.000000386426 -1090.71484498961 -0.000000066009 -1090.71484499238 -0.000000002769 -1090.71484499271 -0.000000000331 -1090.71484499268 0.000000000034 -1090.71484499268 0.000000000004 -1090.71484499 18 1.086775982206e+03 -7.025027503490e+03 2.607740254228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807742780. IVT= 265672 IEndB= 265672 NGot= 13421772800 MDV= 12625362473 LenX= 12625362473 LenY= 12625282508 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53062231e+00 -8.99469627e-01 -1.46027029e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 7 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 0.012593146 0.011213830 0.026457750 -0.010931630 0.012298675 0.022067838 0.031864886 0.010619592 0.002275992 0.021073997 0.016426135 0.021366489 0.049190291 -0.016155540 0.037546008 -0.001680114 -0.006392266 0.010772279 0.023855181 -0.015292522 0.006142084 -0.045621295 0.048989709 -0.102771879 -0.012707929 0.022035510 0.002438206 -0.014837971 -0.010557159 -0.015860522 -0.024838805 -0.019095626 -0.021509807 -0.001467127 -0.008202038 -0.001962603 0.029503856 -0.016670675 0.061215647 0.011536612 -0.002000420 0.013274927 -0.018901149 0.003888629 0.001866007 0.002683087 -0.004411924 -0.002204247 -0.020561297 0.003137386 -0.008423311 -0.001947117 -0.002842238 0.000124107 -0.011661470 -0.010058225 -0.001324829 0.013226729 -0.004637378 0.001528047 0.000749885 -0.019750771 -0.013839702 -0.009297710 -0.006994559 -0.007604145 0.002621881 -0.004084932 -0.000691670 -0.009360545 0.006174561 0.004892505 -0.009182065 0.008113294 -0.014537689 0.001615787 0.003235564 0.006568005 -0.001042869 0.004500928 0.002628683 0.004102733 -0.003370483 0.001114740 -0.006943255 -0.000401599 -0.005601984 0.003800141 -0.005480041 -0.000936226 -0.005106588 0.004834178 -0.003467771 -0.003574346 -0.006422362 -0.002538074 -0.000226425 -0.004417213 0.006675437 -0.002202956 0.005354939 -0.003894051 -0.007507832 0.003448244 0.002397349 0.004891739 0.004209326 -0.001739592 -0.011239565 0.004621127 -0.012425559 0.004747801 -0.004470021 -0.006564550 -0.002941405 0.014675556 -0.001585073 -0.000371466 -0.004721973 -0.004439138 0.006838813 -0.003458884 0.000016140 0.003144020 -0.008467255 0.000695412 0.013593308 -0.008246618 -0.001706191 -0.007327488 0.000290165 0.003879617 -0.000153472 0.008535373 -0.000314655 0.102771879 0.016465683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1090.79916093606 -1090.79917679347 -0.000015857411 -1090.79917657477 0.000000218708 -1090.79917694344 -0.000000368670 -1090.79917699642 -0.000000052984 -1090.79917700549 -0.000000009070 -1090.79917700604 -0.000000000551 -1090.79917700606 -0.000000000018 -1090.79917700612 -0.000000000065 -1090.79917701 9 1.085545547016e+03 -6.996656899920e+03 2.594476486714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807742780. IVT= 265672 IEndB= 265672 NGot= 13421772800 MDV= 12625362473 LenX= 12625362473 LenY= 12625282508 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13246 0.85918 0.95715 0.92064 1.22589 0.95496 1.20831 0.37937 0.18590 0.38185 1.13235 0.85939 0.94130 0.94576 1.16054 1.12183 1.15413 0.37765 0.38817 0.37314 1.13257 0.85909 0.98269 0.85870 1.06881 1.00989 1.27977 0.20376 0.35222 0.41039 1.13232 0.85942 0.95086 0.89878 1.07389 1.14496 1.23240 0.31264 0.33516 0.46330 1.15927 0.83100 0.81640 0.75219 0.97221 1.14898 0.92041 0.14145 0.31870 0.06130 1.17430 0.81370 0.71563 0.60988 0.86851 0.85879 0.87462 -0.04105 -0.00928 -0.02714 1.17449 0.81375 0.73052 0.58643 0.83730 0.76471 0.89550 -0.01999 -0.02658 0.06783 1.17440 0.81395 0.72441 0.62301 0.86774 0.86935 0.83683 0.11039 0.08052 0.07074 1.17448 0.81374 0.73693 0.68861 0.81786 0.83765 0.88406 0.08934 0.07994 0.17397 1.17428 0.81403 0.72330 0.65978 0.85520 0.93788 0.86910 0.03553 0.19362 0.17284 1.17429 0.81367 0.74115 0.44145 0.87636 0.88325 0.86712 0.00305 0.06002 0.16295 1.17427 0.81411 0.71971 0.67691 0.88344 0.90065 0.88535 0.14533 0.17538 0.14874 1.17427 0.81404 0.72195 0.68363 0.88535 0.88850 0.89873 0.14596 0.17885 0.19783 1.17431 0.81417 0.73008 0.64602 0.89592 0.90921 0.82869 0.12902 0.15443 0.09559 1.17433 0.81381 0.75062 0.40690 0.86281 0.89826 0.84170 0.02180 -0.17150 -0.02293 1.17424 0.81413 0.72340 0.66790 0.90856 0.89021 0.88981 0.10908 0.15109 0.16203 1.17468 0.81377 0.79394 0.36825 0.86535 0.70364 0.86614 0.02723 0.14287 0.08678 1.17432 0.81380 0.76319 0.31818 0.92101 0.82157 0.83302 0.05292 -0.01875 0.20727 1.17432 0.81416 0.73576 0.65114 0.82520 0.90396 0.91376 0.10081 0.15293 0.15402 1.17434 0.81405 0.74530 0.56761 0.86955 0.90591 0.84817 0.13483 0.14656 0.23464 1.17437 0.81395 0.76480 0.36000 0.78160 0.93681 0.83522 0.06409 0.05056 0.11415 1.17433 0.81411 0.74266 0.54899 0.88850 0.89054 0.84794 0.15070 0.12708 0.17734 1.17451 0.81408 0.76460 0.44537 0.91121 0.84882 0.80384 0.03522 0.12699 0.13058 1.17446 0.81429 0.75506 0.59055 0.90296 0.88003 0.82542 0.13235 0.25606 0.25224 0.51550 0.28434 0.51151 0.21260 0.51394 0.27631 0.51420 0.24827 0.51284 0.27248 0.51331 0.22974 0.51188 0.26732 0.51130 0.26515 0.51595 0.26010 0.51273 0.27496 0.50297 0.25805 0.50867 0.24592 0.48788 0.17962 0.51364 0.27749 0.51097 0.29297 0.51585 0.24999 0.51317 0.27184 0.51275 0.24566 0.48526 0.15791 0.51262 0.26887 0.51246 0.26950 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 O O O O N 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 -0.205705 -0.454265 -0.157894 -0.403720 -0.121907 0.162048 0.176045 -0.171344 -0.296584 -0.435578 -0.023297 -0.523887 -0.589110 -0.377449 0.424209 -0.490445 0.157353 0.113474 -0.426061 -0.440962 0.104447 -0.362202 -0.055227 -0.583428 0.200159 0.275894 0.209746 0.237538 0.214684 0.256953 0.220795 0.223550 0.223947 0.212316 0.238980 0.245408 0.332497 0.208864 0.196060 0.234159 0.214988 0.241587 0.356822 0.218508 0.218035 0.00000 -1.92209678e+00 -6.61843095e-01 -1.43254659e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8855 -1.6822 -3.6412 6.3211 -149.7750 -129.0288 -136.5635 -19.5544 0.0458 -4.1167 -11.3193 9.4270 1.8923 -19.5544 0.0458 -4.1167 -14.8209 -34.5032 -5.2800 42.7416 -76.5919 1.4096 -6.6634 9.9445 2.6476 4.7678 -5323.1768 -2466.8285 -1258.4393 -689.3566 -13.0044 -431.5274 153.3904 -1.9253 169.7392 -1220.1855 -1121.2111 -584.1865 -41.7469 56.9467 -76.6574 0 -1090.799177 4.649E-9 1.942E-5 -8.4155909,7.0087341,1.4068568,-14.5381933,0.0340394,-3.060675 C01 [X(C19H21N1O4)] -1.9220968 -0.6618431 -1.4325466 @ -0.000001895 -0.000043777 -0.000016144 0.000011086 0.000008276 -0.000010777 0.000002971 -0.000010002 -0.000012305 -0.000015559 0.000001006 -0.000000844 -0.000006823 -0.000046035 0.000045513 0.000048620 0.000057070 0.000052114 -0.000006854 0.000007916 -0.000032208 0.000027169 -0.000032278 -0.000030656 -0.000036764 -0.000020170 -0.000019866 0.000020629 0.000002542 -0.000027367 -0.000027610 -0.000044444 -0.000043407 0.000006636 -0.000025626 0.000012340 -0.000020008 0.000014787 -0.000014621 -0.000046558 0.000069410 0.000022529 0.000026036 0.000014330 0.000018389 -0.000010111 0.000005442 0.000001994 -0.000002603 0.000027814 0.000020161 0.000016480 0.000059770 0.000042128 -0.000025606 -0.000006247 -0.000027254 0.000001488 -0.000005239 -0.000001428 0.000027054 -0.000007579 0.000006321 -0.000009424 -0.000001084 -0.000000019 -0.000011614 -0.000007942 0.000018053 0.000003782 0.000003222 -0.000003119 -0.000003837 0.000016534 -0.000001660 0.000006079 0.000001798 -0.000005150 0.000006546 -0.000002013 0.000013842 -0.000008017 -0.000009557 -0.000002061 -0.000009660 0.000001181 -0.000002528 0.000000651 -0.000001990 -0.000004254 -0.000000684 -0.000001512 0.000004503 0.000016136 -0.000003071 0.000004446 0.000006711 -0.000003828 0.000002589 0.000006100 -0.000031481 -0.000009401 0.000001337 -0.000008707 -0.000003371 0.000004915 -0.000006262 -0.000002857 -0.000009380 0.000005656 -0.000009346 -0.000001708 0.000013718 0.000003866 -0.000000068 -0.000005411 0.000003452 0.000001143 -0.000000270 0.000000700 0.000000415 -0.000000227 0.000003686 0.000008713 0.000007238 -0.000001751 0.000004478 0.000005250 0.000000554 0.000001795 0.000000850 0.000004740 -0.000002190 0.000000944 0.000000474 306.2075999999998 AuxInfo=1/0/N:24,23,20,22,16,12,10,19,14,13,15,21,17,8,11,18,9,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,15.3,16.3,22.1/rA:45OOO1ONCCCCCC3CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s5s7;s1s6;s6;s6;s7;s8;s5s10;s11s13;s12;s3s9s16;s1s11;s5;s15;s4s18;s20s21;s19;s23;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s2;s19;s19;s20;s22;s23;s4;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000010064 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:24,23,20,22,16,12,10,19,14,13,15,21,17,8,11,18,9,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,15.3,16.3,22.1/rA:45OOO1ONCCCCCC3CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s5s7;s1s6;s6;s6;s7;s8;s5s10;s11s13;s12;s3s9s16;s1s11;s5;s15;s4s18;s20s21;s19;s23;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s2;s19;s19;s20;s22;s23;s4;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16452.inp" -scrdir="/scratch/" chk=000010064-Freq.chk nprocshared=12 mem=21GB #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 000010064 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000717 0.000137 0.106698 0.025762 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.971670e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2225.8356936588 282 660 282 87 87 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 45 45 45 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 0 306.2075999999998 AuxInfo=1/0/N:24,23,20,22,16,12,10,19,14,13,15,21,17,8,11,18,9,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,15.3,16.3,22.1/rA:45OOO1ONCCCCCC3CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s5s7;s1s6;s6;s6;s7;s8;s5s10;s11s13;s12;s3s9s16;s1s11;s5;s15;s4s18;s20s21;s19;s23;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s2;s19;s19;s20;s22;s23;s4;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.614036 0.000000 2.814452 4.845527 0.000000 2.951335 7.182853 4.683176 0.000000 5.026718 3.031577 6.434027 6.687558 0.000000 2.429440 2.439092 3.718145 4.787577 2.828544 0.000000 3.812302 1.485227 4.227848 6.031590 2.533319 1.542798 0.000000 4.765402 2.508097 5.574398 6.470066 1.488440 2.484919 1.570167 0.000000 1.512411 3.237136 2.458320 4.360937 4.378234 1.562033 2.666961 3.943772 0.000000 3.153366 2.825227 5.010770 5.418272 2.501284 1.569022 2.553061 2.996624 2.576938 0.000000 2.338944 3.763979 3.926033 3.712528 3.196133 1.529762 2.467158 2.779928 2.343077 2.559069 0.000000 4.148429 2.446615 3.563477 6.165613 3.915892 2.558745 1.545994 2.608404 3.023155 3.932500 3.046367 0.000000 4.813202 3.894267 5.672838 5.806689 2.462717 3.076965 2.593600 1.560999 4.386863 3.843432 2.511658 3.053058 0.000000 4.626230 2.800127 6.260886 6.661145 1.478565 2.605492 2.786316 2.549509 3.933321 1.546038 3.442696 4.331191 3.676465 0.000000 3.668635 4.363837 4.944162 4.296265 3.085147 2.638134 2.936340 2.540133 3.676392 3.501337 1.402659 3.366251 1.523224 3.877690 0.000000 3.842355 2.916457 2.441980 6.150113 5.059160 2.972460 2.532471 3.959720 2.603660 4.333171 3.685103 1.552206 4.465721 5.088315 4.418708 0.000000 2.504961 3.602037 1.253580 4.882288 5.278392 2.615789 3.015885 4.433831 1.553870 3.951088 3.132874 2.533944 4.741743 5.098606 4.193592 1.525546 0.000000 1.416465 4.779412 3.511227 2.422728 4.474172 2.380828 3.629574 4.172184 2.305057 3.230895 1.403411 3.977473 3.826210 4.450825 2.469878 4.159836 3.111636 0.000000 6.491883 4.041816 7.854874 7.986944 1.477025 4.297244 3.787654 2.487501 5.842330 3.839663 4.584796 5.045410 3.266551 2.482052 4.198640 6.301840 6.683922 5.872410 0.000000 4.206461 5.767779 5.558302 3.787033 4.312876 3.869657 4.326661 3.896267 4.634378 4.651864 2.395959 4.552659 2.611981 5.102659 1.417866 5.486493 5.072982 2.806718 5.262254 0.000000 2.531227 6.103604 4.365563 1.402200 5.409620 3.723306 4.848052 5.135870 3.667715 4.462373 2.442235 5.052488 4.408854 5.558764 2.895085 5.308234 4.252720 1.408320 6.686244 2.483157 0.000000 3.766135 6.489499 5.323832 2.496387 5.302115 4.275019 5.095574 4.986532 4.626155 5.021839 2.764192 5.265439 3.894676 5.796808 2.464265 5.865895 5.101177 2.410556 6.384118 1.417128 1.422891 0.000000 7.074991 5.290951 8.839548 8.269716 2.488779 5.165045 5.015494 3.781537 6.670681 4.380724 5.283841 6.355089 4.265986 3.059140 4.890434 7.545709 7.716188 6.404533 1.517277 5.706566 7.054443 6.704750 0.000000 8.174829 6.137928 9.980472 9.453497 3.645298 6.271896 6.109061 4.965384 7.729363 5.297132 6.537167 7.494845 5.588409 3.890166 6.230571 8.626851 8.828438 7.612663 2.548008 7.041749 8.292190 7.994492 1.355933 0.000000 5.762774 2.683203 6.219710 7.512466 2.158011 3.442261 2.171504 1.120035 4.797839 3.929211 3.837296 2.855464 2.186386 3.241317 3.479166 4.278421 5.069596 5.221484 2.568708 4.757761 6.169825 5.941071 4.047449 5.098785 0.000000 2.102318 3.358189 2.954139 5.049875 4.825725 2.240421 3.261240 4.592930 1.103852 2.682019 3.302036 3.765064 5.274352 4.060935 4.654197 3.119321 2.180992 3.198279 6.241537 5.643882 4.532765 5.588388 7.009778 7.933852 5.383999 0.000000 3.367805 2.893787 5.032290 5.934093 3.388239 2.192038 3.090794 3.836143 2.635188 1.105426 3.428347 4.365505 4.838571 2.158938 4.514991 4.434841 4.009214 3.860920 4.615434 5.658313 5.156803 5.905313 5.146094 5.885500 4.635194 2.272108 0.000000 2.979755 3.908113 5.342853 4.798119 3.010011 2.181927 3.426867 3.666298 2.960738 1.104010 2.572387 4.703588 4.163046 2.193157 3.497285 5.088940 4.447425 2.920417 4.269963 4.381721 3.945625 4.542924 4.487219 5.408462 4.696415 3.118594 1.783593 0.000000 5.251417 2.678834 4.453418 7.225871 4.273053 3.512668 2.183956 2.883201 4.068469 4.722370 4.033094 1.108380 3.428376 4.831126 4.119060 2.190416 3.490788 5.053589 5.151505 5.295293 6.079327 6.156295 6.581352 7.655297 2.681017 4.701969 5.123163 5.578165 0.000000 4.084715 3.420453 3.557512 5.598814 4.189873 2.863596 2.198593 2.835975 3.312627 4.344148 2.756816 1.103803 2.667625 4.810054 2.796135 2.184070 2.767794 3.617153 5.312423 3.768409 4.451525 4.488628 6.536420 7.774081 3.199945 4.255922 4.946990 4.913158 1.781834 0.000000 5.302240 4.251777 5.636603 6.205148 3.418564 3.701904 2.959868 2.209102 4.804425 4.721212 3.142121 2.852058 1.110904 4.620473 2.167643 4.316239 4.802009 4.342418 4.095123 2.989625 4.843058 4.260019 5.209370 6.498699 2.425613 5.751902 5.636505 5.120977 3.013242 2.260416 0.000000 5.673978 4.677032 6.748981 6.392237 2.577968 3.960974 3.527960 2.175594 5.355354 4.420910 3.337997 4.111359 1.106060 3.966050 2.181203 5.553774 5.823771 4.593107 2.915605 2.887131 4.996625 4.261985 3.701765 5.017793 2.578866 6.196802 5.467484 4.618031 4.360980 3.740470 1.775878 0.000000 5.203930 3.876578 7.144760 6.982903 2.091041 3.496754 3.863688 3.445676 4.742953 2.178739 4.115422 5.401331 4.369152 1.105774 4.469559 6.149441 6.035656 4.985595 2.637291 5.522543 5.951214 6.147939 2.617894 3.245881 4.113897 4.796848 2.684130 2.359581 5.911901 5.803777 5.398667 4.438945 0.000000 5.224672 2.395627 6.517733 7.536621 2.157035 3.118277 2.962880 2.956394 4.277361 2.184210 4.246718 4.450729 4.348196 1.113298 4.742737 5.089698 5.305878 5.252693 2.830798 6.050970 6.464385 6.771860 3.575481 4.153265 3.341397 4.212921 2.314776 3.047385 4.783412 5.141601 5.154883 4.691555 1.788359 0.000000 4.324126 2.486606 3.104009 6.919380 5.155053 3.246760 2.714161 4.213629 2.895535 4.314628 4.314125 2.169497 5.047177 4.969296 5.134990 1.108569 2.155891 4.838954 6.330435 6.320584 6.103649 6.732274 7.590162 8.548837 4.421854 3.036385 4.184889 5.204108 2.528430 3.084348 5.005555 6.083924 6.033179 4.740964 0.000000 4.592765 3.893019 2.550864 6.624379 6.024013 4.011210 3.508297 4.806359 3.528093 5.421080 4.515463 2.214358 5.134635 6.158707 5.111875 1.102949 2.145312 4.877848 7.209241 6.036085 5.869306 6.374993 8.499951 9.603696 5.000306 4.041721 5.524925 6.137469 2.528671 2.561813 4.770867 6.220033 7.226551 6.147304 1.798052 0.000000 5.526345 0.991877 5.515035 7.997135 3.311358 3.298986 2.026054 2.650925 4.147758 3.696313 4.469245 2.663591 4.071261 3.355014 4.836008 3.319214 4.300289 5.587663 4.022744 6.241911 6.856564 7.104674 5.401718 6.184513 2.393390 4.312151 3.816673 4.768877 2.470794 3.654540 4.274187 4.766546 4.393253 2.819002 2.856874 4.128901 0.000000 6.917973 4.512045 8.082456 8.186937 2.098480 4.742357 4.047050 2.535530 6.294765 4.598521 4.795587 5.049779 2.925000 3.410186 4.108899 6.459138 6.953433 6.139191 1.109782 5.056905 6.826189 6.322181 2.142250 3.177357 2.374639 6.837131 5.458184 5.008843 5.028941 5.163165 3.571353 2.341723 3.670555 3.782605 6.611887 7.256496 4.355236 0.000000 7.081943 3.919649 8.243457 8.851362 2.166869 4.767247 4.060600 2.980371 6.243471 4.248239 5.333354 5.299991 4.062329 2.772976 5.089817 6.478336 7.021145 6.629732 1.120255 6.252352 7.568468 7.365615 2.163588 2.666005 2.745609 6.508802 4.813972 4.855640 5.245988 5.753973 4.755486 3.838986 2.980839 2.664739 6.330951 7.376262 3.717633 1.788418 0.000000 5.300077 6.472737 6.497764 4.664429 4.766612 4.800883 5.034640 4.341948 5.667475 5.532341 3.401598 5.192080 2.864771 5.761096 2.184694 6.272114 6.017133 3.901734 5.461927 1.096006 3.462526 2.172618 5.844289 7.166573 5.039940 6.684506 6.581428 5.286829 5.775200 4.344807 3.069056 2.802918 6.124456 6.701457 7.122167 6.746076 6.824073 5.058169 6.485152 0.000000 4.685512 7.579771 6.153547 2.745981 6.274443 5.371725 6.172487 5.988126 5.659226 6.070224 3.862497 6.271496 4.782528 6.812164 3.451787 6.856738 6.066772 3.407762 7.258968 2.176404 2.176010 1.098421 7.468282 8.737290 6.902310 6.604357 6.948930 5.514760 7.125010 5.423383 5.063379 5.009878 7.086295 7.815180 7.763017 7.283379 8.174318 7.127529 8.282211 2.487225 0.000000 6.764177 5.733020 8.724239 7.600291 2.742725 5.124392 5.208909 3.976795 6.590204 4.395571 4.954221 6.499751 4.104142 3.359754 4.467720 7.684679 7.684975 5.957079 2.215487 5.061535 6.422650 5.981488 1.100085 2.135219 4.451540 7.017336 5.275942 4.255449 6.856204 6.520345 5.106708 3.457352 2.854903 4.134609 7.860394 8.628085 5.966717 2.606004 3.119417 5.157346 6.655748 0.000000 3.925354 8.021757 5.475896 0.989522 7.327766 5.629636 6.798013 7.102373 5.299437 6.263153 4.419714 6.873159 6.266146 7.418981 4.758095 6.942408 5.735054 3.251614 8.552249 3.968258 1.979495 2.561077 8.766917 9.963959 8.124161 6.027062 6.844981 5.601140 7.895308 6.198418 6.609174 6.752382 7.692941 8.342888 7.771635 7.347350 8.797311 8.669203 9.475998 4.671083 2.389609 8.016231 0.000000 8.758090 7.115133 10.752275 9.822685 4.533467 7.040315 7.032530 5.898030 8.457155 5.975859 7.198145 8.436619 6.381627 4.685390 6.880783 9.546653 9.638446 8.167186 3.545223 7.543793 8.733160 8.407379 2.144049 1.095585 6.113715 8.644555 6.553001 5.915671 8.658658 8.659041 7.328355 5.741564 3.873682 5.033540 9.496166 10.539601 7.224284 4.101662 3.759070 7.628217 9.064599 2.487577 10.277727 0.000000 8.667615 6.072118 10.283688 10.198317 3.999015 6.617447 6.280335 5.220093 8.052144 5.646575 7.083172 7.647852 6.060818 4.143141 6.847269 8.744466 9.084395 8.216923 2.814688 7.788046 9.017748 8.784982 2.144954 1.097712 5.168381 8.174394 6.099752 5.932867 7.689593 8.052905 6.892331 5.574261 3.626172 4.110962 8.546282 9.708253 5.994335 3.462312 2.468172 7.941981 9.587244 3.120214 10.766032 1.868370 0.000000 C19H21NO4 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 0 306.2075999999998 AuxInfo=1/0/N:24,23,20,22,16,12,10,19,14,13,15,21,17,8,11,18,9,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,15.3,16.3,22.1/rA:45OOO1ONCCCCCC3CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s5s7;s1s6;s6;s6;s7;s8;s5s10;s11s13;s12;s3s9s16;s1s11;s5;s15;s4s18;s20s21;s19;s23;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s2;s19;s19;s20;s22;s23;s4;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3775123 0.2096815 0.1675388 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= 17391 NPrTT= 88977 LenC2= 15685 LenP2D= 50546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.35D-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= 274 275 275 275 275 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1090.40137550125 -1090.53779623288 -0.136420731634 -1090.67761309216 -0.139816859275 -1089.72117081888 0.956442273281 -1090.69565949325 -0.974488674366 -1090.79840076636 -0.102741273119 -1090.79918082511 -0.000780058741 -1090.79956161421 -0.000380789108 -1090.79958468054 -0.000023066326 -1090.79958863130 -0.000003950759 -1090.79923990898 0.000348722320 -1090.79924061060 -0.000000701619 -1090.79924026509 0.000000345510 -1090.79924095690 -0.000000691818 -1090.79924098343 -0.000000026525 -1090.79924098545 -0.000000002025 -1090.79924098564 -0.000000000189 -1090.79924098567 -0.000000000030 -1090.79924098570 -0.000000000022 -1090.79924099 19 1.085545209816e+03 -6.996656697550e+03 2.594476553090e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807739864. IVT= 262756 IEndB= 262756 NGot= 2818572288 MDV= 2022164877 LenX= 2022164877 LenY= 2022084912 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490370. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 3.76D+02 6.98D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.42D+02 2.19D+00. 135 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 4.83D-01 5.48D-02. 135 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 2.78D-04 9.31D-04. 94 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 3.17D-08 1.06D-05. 11 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 2.57D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 2.03D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 648 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.476 14.767 212.323 -3.555 8.258 175.915 432.323 44.669 367.759 -38.562 35.822 350.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5576.200S 2017-04-17T04:46:29.000+02:00 -18.78929 -18.78756 -18.77542 -18.75979 -13.99048 -9.99177 -9.97935 -9.96765 -9.96641 -9.95273 -9.94804 -9.93537 -9.93072 -9.91793 -9.91315 -9.91292 -9.91073 -9.91066 -9.90905 -9.90901 -9.90790 -9.90390 -9.89782 -9.89590 -0.97640 -0.96517 -0.95003 -0.94708 -0.84804 -0.79126 -0.76506 -0.72494 -0.72279 -0.70511 -0.68476 -0.66658 -0.66213 -0.63599 -0.60839 -0.59126 -0.57457 -0.55777 -0.54707 -0.53908 -0.51235 -0.50156 -0.49223 -0.46801 -0.45155 -0.44963 -0.44509 -0.43884 -0.43381 -0.41688 -0.41352 -0.40753 -0.40148 -0.39401 -0.38757 -0.38693 -0.37658 -0.37266 -0.36849 -0.36026 -0.35517 -0.34917 -0.34530 -0.33756 -0.33326 -0.32396 -0.32030 -0.31464 -0.31095 -0.30762 -0.30463 -0.29450 -0.29396 -0.29062 -0.28346 -0.27045 -0.26571 -0.23773 -0.23284 -0.20733 -0.19826 -0.17758 -0.16109 -0.07412 -0.03416 -0.03174 -0.02148 0.02342 0.02899 0.04940 0.06491 0.07469 0.08271 0.08666 0.09308 0.09738 0.09886 0.10923 0.11240 0.11716 0.11947 0.12280 0.12725 0.13181 0.13497 0.14440 0.14794 0.15034 0.15168 0.15698 0.15990 0.17127 0.17341 0.17725 0.17996 0.18271 0.18729 0.19229 0.19508 0.20432 0.20928 0.21219 0.21817 0.22745 0.22932 0.23051 0.24349 0.24734 0.25990 0.26513 0.26819 0.27355 0.27508 0.28758 0.28888 0.29785 0.30487 0.31179 0.31438 0.32215 0.32807 0.32848 0.33254 0.33511 0.34531 0.35333 0.35699 0.35994 0.36721 0.36902 0.37667 0.37965 0.39158 0.39660 0.39992 0.40412 0.40736 0.41952 0.42295 0.43323 0.43776 0.44660 0.45564 0.46496 0.46643 0.47245 0.47551 0.48889 0.49009 0.49548 0.51224 0.51944 0.52162 0.53365 0.54469 0.54696 0.55300 0.56929 0.57683 0.58464 0.59039 0.59541 0.61335 0.63105 0.63213 0.65175 0.65811 0.66512 0.69639 0.70142 0.70481 0.71894 0.73349 0.74549 0.75932 0.78023 0.79026 0.81115 0.82921 0.83909 0.84288 0.85184 0.86335 0.87065 0.87780 0.88492 0.89629 0.91700 0.93165 0.94810 0.95673 0.96439 0.97114 0.97443 0.98375 1.00353 1.00964 1.02663 1.03411 1.04151 1.05872 1.07239 1.07517 1.08507 1.10374 1.12038 1.12651 1.13812 1.14665 1.15287 1.16811 1.17049 1.18131 1.19587 1.20048 1.21464 1.22649 1.27229 1.27421 1.27891 1.31280 1.33472 1.37752 1.38627 1.40544 1.41304 1.45191 1.47539 1.57917 1.67332 1.69887 1.74422 1.82229 1.83420 22.31924 22.41198 22.45875 22.51871 22.57259 22.58065 22.59946 22.60800 22.62278 22.63577 22.66462 22.67292 22.67869 22.68976 22.69754 22.70967 22.73081 22.77277 22.83017 31.56845 41.52430 41.53797 41.57726 41.58174 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 O O O O N 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 -0.205667 -0.454329 -0.157843 -0.403763 -0.122049 0.160939 0.176638 -0.171120 -0.296250 -0.435412 -0.023484 -0.524017 -0.589166 -0.377279 0.424681 -0.490547 0.157163 0.113380 -0.426104 -0.440844 0.104539 -0.362290 -0.055175 -0.583444 0.200069 0.275863 0.209755 0.237549 0.214678 0.257053 0.220785 0.223543 0.223908 0.212289 0.239016 0.245456 0.332490 0.208891 0.196058 0.234135 0.214984 0.241569 0.356826 0.218511 0.218017 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 O O O O N C C C C C C C C C C C C C C C C C C C -0.205667 -0.121839 -0.157843 -0.046937 -0.122049 0.160939 0.176638 0.028949 -0.020387 0.011892 -0.023484 -0.052285 -0.144839 0.058918 0.424681 -0.006075 0.157163 0.113380 -0.021155 -0.206709 0.104539 -0.147307 0.186395 -0.146916 0.00000 -1.98875488e+00 -6.10252588e-02 1.49191473e+00 2.52475643e+02 1.47669759e+01 2.12322803e+02 -3.55519931e+00 8.25808312e+00 1.75915347e+02 -3.6701 -0.0006 -0.0005 0.0005 1.7236 12.6227 27.3172 49.6479 67.2293 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2007 49.6389 67.2008 75.1179 82.6078 117.1134 153.4934 168.6884 184.2386 206.9562 239.4811 243.5771 245.1203 259.6124 280.6133 288.6455 291.6278 312.8725 333.0428 336.0408 349.5097 365.0538 391.7616 404.9845 408.3459 438.3350 452.8675 480.7275 500.3812 517.5846 545.8840 558.0079 574.1844 578.4988 592.7129 610.1790 612.9104 657.0691 669.3430 684.9562 736.1342 753.9534 768.2031 780.3712 810.4366 824.4527 845.1198 861.8688 894.9337 897.9596 907.7289 923.7002 931.5821 945.6156 954.0523 960.1648 966.0567 997.9628 1007.7794 1011.1438 1016.5958 1047.6301 1059.7459 1077.8024 1084.9736 1105.0650 1125.9196 1137.2100 1142.0057 1143.5636 1151.8406 1158.4728 1161.8243 1175.1587 1189.3239 1208.3062 1212.6028 1223.5471 1235.1290 1237.0449 1257.6003 1261.7086 1268.6379 1271.3304 1277.6405 1294.2808 1301.5859 1305.6593 1325.6480 1336.3841 1341.2652 1354.8550 1376.2130 1386.1444 1406.5335 1424.8382 1432.2827 1435.8107 1456.3238 1457.1992 1462.4395 1467.9478 1486.9228 1494.0714 1614.7846 1640.7815 1645.7537 1657.1756 2843.8846 2854.2895 2914.5207 2961.3033 2981.5737 2984.5035 2991.7751 3003.6238 3023.6647 3028.6112 3052.5225 3060.1701 3067.8561 3083.7339 3084.7713 3102.6996 3110.6537 3139.8529 3196.4067 3542.6528 3578.9351 4.7766 8.5971 3.5732 5.1922 2.3274 4.4723 2.6674 3.4016 3.3464 3.0257 4.2141 3.3728 3.7146 3.3605 1.7595 3.5501 2.3967 1.3360 2.9968 4.1847 4.9860 2.8273 2.9765 2.8291 3.4290 3.5076 5.4161 3.4833 3.3344 3.1960 3.9363 4.1171 3.5406 3.9831 4.4149 4.1354 3.2819 2.4566 3.9324 4.2953 4.2733 3.6532 2.6617 1.7087 2.8416 2.7501 4.9191 2.3437 4.3690 1.3992 1.4712 2.8631 2.8870 1.5433 1.9432 2.4184 2.4114 2.1010 2.3746 1.7718 1.6666 2.4956 2.8704 2.8150 2.3031 2.2876 2.2494 2.1670 2.2631 1.8643 1.9333 1.7650 1.5387 1.8662 1.7123 1.6908 1.3874 1.3894 1.5751 1.4637 1.6409 2.1002 1.6343 1.3262 1.5746 1.6286 1.4579 1.4077 1.3985 1.5636 1.5954 1.5150 1.4940 1.5521 7.1972 1.2110 3.8415 1.0991 1.0905 1.1208 1.0870 1.0999 1.0825 3.5443 8.6915 10.6997 8.2049 4.7356 1.0732 1.0793 1.0700 1.0664 1.0864 1.0639 1.0635 1.0622 1.0881 1.0935 1.0853 1.0967 1.1031 1.0989 1.0601 1.0940 1.0872 1.0953 1.1141 1.0656 1.0661 0.0021 0.0125 0.0095 0.0173 0.0094 0.0361 0.0370 0.0570 0.0669 0.0764 0.1424 0.1179 0.1315 0.1334 0.0816 0.1743 0.1201 0.0771 0.1958 0.2784 0.3589 0.2220 0.2692 0.2734 0.3369 0.3971 0.6545 0.4743 0.4919 0.5044 0.6911 0.7553 0.6877 0.7854 0.9138 0.9072 0.7264 0.6249 1.0380 1.1873 1.3643 1.2235 0.9255 0.6131 1.0996 1.1013 2.0700 1.0257 2.0616 0.6647 0.7142 1.4393 1.4762 0.8131 1.0421 1.3136 1.3259 1.2328 1.4209 1.0673 1.0148 1.6138 1.8993 1.9267 1.5974 1.6459 1.6801 1.6512 1.7390 1.4364 1.5112 1.3956 1.2237 1.5184 1.4270 1.4544 1.2019 1.2255 1.4158 1.3197 1.5290 1.9699 1.5497 1.2629 1.5144 1.6074 1.4552 1.4139 1.4481 1.6453 1.6910 1.6386 1.6671 1.7571 8.3891 1.4485 4.6432 1.3350 1.3627 1.4022 1.3698 1.3964 1.4101 4.6615 13.3528 16.9716 13.0934 7.6623 5.1139 5.1805 5.3551 5.5097 5.6902 5.5833 5.6086 5.6460 5.8614 5.9096 5.9583 6.0512 6.1169 6.1569 5.9435 6.2050 6.1982 6.3623 6.7064 7.8797 8.0455 0.2376 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