Gaussian 09 GINC-KIMIK2073 CBGUSER 000274125 EM64L-G09RevD.01 12-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 376.2311999999997 0 1 AuxInfo=1/0/N:16,13,14,22,23,26,27,10,8,9,18,19,28,29,15,11,12,24,25,20,21,17,6,7,4,5,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,28.1/rA:47OO1OOOOO1CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s8;s9s11;s8;s9s13;s11;s10;s1s2s12;s15;s15;s3s18;s3s19;s18;s19;s4s20;s5s21;s22;s23;s6s24s26;s7s25s27;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s1;s22;s23;s26;s27;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16125.inp" -scrdir="/scratch/" chk=000274125.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 000274125 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 5 5 6 6 7 8 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 16 18 18 19 19 20 21 22 22 23 23 24 25 26 26 27 27 17 40 17 20 21 24 45 25 46 28 47 29 10 11 13 30 10 12 14 31 16 32 12 15 33 17 34 14 35 36 18 19 37 38 39 20 22 21 23 24 25 26 41 27 42 28 29 28 43 29 44 1.381 0.9961 1.2077 1.3806 1.4061 1.3707 0.9966 1.3652 0.9948 1.3628 0.9952 1.2066 1.5775 1.5748 1.5287 1.0928 1.5747 1.5756 1.5305 1.0944 1.5137 1.1134 1.5605 1.507 1.1329 1.5046 1.1231 1.3474 1.0726 1.0715 1.4739 1.3671 1.0985 1.0975 1.0984 1.4099 1.4108 1.4647 1.4656 1.4107 1.3601 1.389 1.0973 1.3425 1.0989 1.4124 1.5016 1.4072 1.0875 1.4831 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 20 24 25 28 10 10 10 11 11 13 10 10 10 12 12 14 8 8 8 9 9 16 8 8 8 12 12 15 9 9 9 11 11 17 8 8 14 9 9 13 11 11 18 10 10 10 37 37 38 1 1 2 15 15 20 15 15 21 3 3 18 3 3 19 18 18 26 19 19 27 4 4 20 5 5 21 22 22 28 23 23 29 6 6 24 7 7 25 1 3 4 5 6 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 40 21 45 46 47 11 13 30 13 30 30 12 14 31 14 31 31 9 16 32 16 32 32 12 15 33 15 33 33 11 17 34 17 34 34 14 35 35 13 36 36 18 19 19 37 38 39 38 39 39 2 12 12 20 22 22 21 23 23 18 24 24 19 25 25 26 41 41 27 42 42 20 28 28 21 29 29 28 43 43 29 44 44 24 26 26 25 27 27 112.3479 116.9041 110.3505 110.9379 111.6029 100.8209 99.0664 116.8966 107.9049 113.9133 116.2176 102.9218 98.9225 116.9914 104.8312 114.2494 116.7852 92.2969 117.3496 110.5556 117.3294 110.2805 108.2409 102.8227 112.3186 106.4235 120.7805 105.9807 107.5589 103.1349 110.3795 109.6899 115.7133 111.8695 106.037 107.7801 122.3183 129.9009 107.4454 122.4342 130.1201 114.4447 127.8515 117.652 113.6109 111.0156 110.9488 106.878 106.9512 107.1045 118.9482 112.6335 128.4101 119.3144 124.0226 116.6584 120.7227 126.4347 112.8367 123.6931 113.3995 122.906 121.5358 113.6029 124.8476 122.1741 119.0204 118.8015 123.9923 116.668 119.3343 124.3641 117.4861 118.1479 125.5437 112.9114 121.5407 119.9876 120.1553 119.856 123.6548 122.1695 114.1756 116.2792 123.5984 120.1223 123.6342 123.547 112.8187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 21 21 20 20 45 45 46 46 47 47 11 11 11 13 13 13 30 30 30 10 10 10 13 13 13 30 30 30 10 10 11 11 30 30 12 12 12 14 14 14 31 31 31 10 10 10 14 14 14 31 31 31 10 10 12 12 31 31 8 8 8 9 9 9 32 32 32 8 8 8 15 15 15 33 33 33 8 8 12 12 33 33 9 9 11 11 34 34 8 8 35 35 11 11 19 19 11 11 18 18 15 15 22 22 15 15 20 20 15 15 23 23 15 15 21 21 3 3 18 18 3 3 19 19 18 18 41 41 19 19 42 42 4 4 20 20 5 5 21 21 22 22 43 43 23 23 44 44 1 1 3 3 3 3 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 17 17 20 20 21 21 24 24 25 25 28 28 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 2 12 18 24 19 25 20 28 21 29 24 26 9 16 32 9 16 32 9 16 32 12 15 33 12 15 33 12 15 33 14 35 14 35 14 35 8 16 32 8 16 32 8 16 32 11 17 34 11 17 34 11 17 34 13 36 13 36 13 36 37 38 39 37 38 39 37 38 39 9 17 34 9 17 34 9 17 34 18 19 18 19 18 19 1 2 1 2 1 2 9 36 9 36 20 22 20 22 21 23 21 23 3 24 3 24 26 41 26 41 3 25 3 25 27 42 27 42 4 28 4 28 5 29 5 29 28 43 28 43 29 44 29 44 6 26 6 26 7 27 7 27 6 24 6 24 7 25 7 25 1.8427 -177.2042 1.7893 -178.6487 -4.5381 174.1727 -6.0147 174.5005 -4.7308 176.0167 -179.9922 -0.07 -57.9604 64.5903 -170.6367 52.3719 174.9227 -60.3044 178.0042 -59.4451 65.3278 40.96 172.3193 -70.2297 -62.3577 69.0015 -173.5474 167.0159 -61.6249 55.8262 -34.5114 145.7496 70.0458 -109.6932 -160.6131 19.648 54.6953 -67.8718 167.6153 -52.8741 -175.4411 60.0459 -179.1656 58.2673 -66.2456 -31.61 92.5814 -150.9348 71.4143 -164.3942 -47.9105 -159.4936 -35.3021 81.1816 36.0528 -144.1029 -69.9529 109.8913 162.4864 -17.6693 -46.0993 74.3894 -166.634 62.4484 -177.063 -58.0864 -172.0215 -51.5329 67.4437 -5.6814 -126.2962 112.1241 -131.7609 107.6243 -13.9554 105.8374 -14.7775 -136.3571 92.0672 -85.2274 -146.3474 36.358 -24.7062 157.9992 -124.9587 56.1057 -8.3461 172.7182 116.3061 -62.6295 -0.9078 179.2641 178.8046 -1.0235 -177.6212 3.1827 -0.0327 -179.2288 174.5524 -4.4977 -2.6671 178.2828 0.5032 -179.018 179.7577 0.2364 179.5573 0.2945 0.3417 -178.9212 5.1616 -173.3989 -175.6677 5.7718 174.3943 -6.4567 -4.7196 174.4293 0.3465 179.8282 179.9125 -0.6059 -0.0516 179.1406 178.6095 -2.1983 -0.5288 179.8683 178.7355 -0.8674 0.1266 179.9729 -179.001 0.8452 -0.1473 179.9276 -179.665 0.4099 -3.2858 176.6728 177.4279 -2.6136 -179.7835 0.1359 -0.1793 179.74 -176.3918 3.6496 3.7508 -176.2078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 22155 NPrTT= 115144 LenC2= 18904 LenP2D= 59188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 2.14D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00260 0.00492 0.00826 0.01016 0.01187 0.01369 0.01443 0.01483 0.01497 0.01600 0.01694 0.01763 0.01820 0.01885 0.01933 0.01942 0.01947 0.01966 0.01975 0.02005 0.02031 0.02066 0.02073 0.02100 0.02128 0.02151 0.02184 0.02251 0.02497 0.02701 0.02895 0.03237 0.03717 0.03939 0.04117 0.04188 0.04303 0.04483 0.04797 0.04887 0.05160 0.05306 0.05372 0.05626 0.05864 0.06161 0.08374 0.09344 0.09933 0.10201 0.11694 0.12202 0.15110 0.15565 0.15852 0.15974 0.15990 0.15998 0.16005 0.16010 0.16015 0.16030 0.16088 0.16109 0.16192 0.17080 0.18251 0.21563 0.22279 0.22512 0.22591 0.22949 0.23026 0.24183 0.24274 0.24728 0.24858 0.24946 0.24961 0.24997 0.24999 0.25004 0.25084 0.25418 0.25627 0.26209 0.26585 0.26854 0.29635 0.30533 0.30812 0.31127 0.31694 0.31993 0.32185 0.32309 0.33054 0.33740 0.33871 0.33928 0.33994 0.34095 0.34246 0.34342 0.34523 0.34590 0.35123 0.35692 0.36499 0.36968 0.37606 0.39515 0.40847 0.43096 0.43552 0.43959 0.44273 0.46731 0.46963 0.47436 0.48338 0.48535 0.48626 0.48727 0.49114 0.49765 0.50229 0.50747 0.51377 0.52265 0.55013 0.71807 0.85026 1.01504 RFO step: Lambda=-1.54007260D-07. 1 2 3 0.00124787 0.00000228 0.00000000 0.00000182 0.00000012 0.00000012 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 A82 A83 A84 A85 A86 A87 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2.96908 3.00806 2.89041 2.07684 2.90437 2.09012 2.97435 2.88053 2.07860 2.87870 2.08586 2.58389 2.06489 2.06619 2.78614 2.66689 2.08706 2.09076 2.08844 2.69284 2.69778 2.75647 2.75641 2.66721 2.61732 2.65339 2.06270 2.60038 2.05768 2.67795 2.78991 2.67940 2.07255 2.78747 2.07000 1.90342 2.06770 1.90692 1.91558 1.93484 1.74544 1.74568 2.04875 1.89571 1.96758 2.02849 1.77874 1.74026 2.05503 1.84407 1.96765 2.04327 1.61813 2.07227 1.89549 2.07092 1.89403 1.89288 1.77989 2.02751 1.84185 2.13246 1.83160 1.82456 1.80215 1.94915 1.92113 2.01546 1.96674 1.81217 1.87169 2.18299 2.22595 1.87348 2.17934 2.22728 2.01167 2.21578 2.05571 1.99474 1.92287 1.92058 1.87722 1.86775 1.87615 2.12109 1.96814 2.19280 2.09237 2.17501 2.01562 2.10430 2.18917 1.98966 2.12930 1.98854 2.16525 2.10630 1.99793 2.17851 2.12512 2.10154 2.05647 2.13784 2.06889 2.07333 2.13379 2.08116 2.06824 2.14480 2.03099 2.10738 2.11239 2.08809 2.08271 2.15559 2.11149 2.01610 2.04130 2.16221 2.07967 2.14867 2.13884 1.99562 0.02920 -3.06352 0.12160 -3.03364 -0.10337 3.06912 0.02615 -3.11483 0.04160 -3.10716 3.13688 -0.00153 -1.03969 1.14181 -2.96962 0.89975 3.08125 -1.03018 3.11015 -0.99153 1.18022 0.71828 3.07985 -1.19153 -1.10093 1.26064 -3.01074 2.90822 -1.01340 0.99841 -0.59120 2.62231 1.22784 -1.84183 -2.81517 0.39834 0.98669 -1.19587 2.91793 -0.90555 -3.08811 1.02570 -3.13453 0.96609 -1.20329 -0.56852 1.60781 -2.67211 1.24274 -2.86412 -0.86085 -2.78820 -0.61187 1.39140 0.61554 -2.60504 -1.22396 1.83865 2.85235 -0.36823 -0.96680 1.14896 -3.06854 0.97342 3.08917 -1.12832 -3.13982 -1.02407 1.04162 -0.09079 -2.22329 1.98140 -2.39066 1.76002 -0.31847 1.82683 -0.30567 -2.38416 1.54733 -1.60239 -2.54330 0.59017 -0.47419 2.65927 -2.53464 0.65822 -0.48276 2.71009 1.67913 -1.41120 -0.01437 -3.07414 3.05300 -0.00677 3.03708 -0.12614 -0.09717 3.02279 -3.01917 0.13512 0.11411 -3.01478 -0.02197 3.13469 3.13935 0.01282 -3.12809 0.00100 -0.00727 3.12181 -0.01600 3.09134 3.11427 -0.06157 -3.12180 0.10573 0.03176 -3.02390 0.00643 -3.13577 3.13405 -0.00815 0.00095 -3.13318 -3.10827 0.04078 -0.00256 3.13842 -3.13195 0.00903 0.01738 -3.11985 3.07283 -0.06441 -0.00004 3.13853 -3.14104 -0.00247 0.00763 -3.12361 -3.14096 0.01099 -3.13719 0.00765 0.00501 -3.13333 3.11241 -0.03947 -0.03332 3.09798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000015 0.008936 0.001248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.106979e-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 3 3 4 4 5 5 6 6 7 8 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 16 18 18 19 19 20 21 22 22 23 23 24 25 26 26 27 27 17 40 17 20 21 24 45 25 46 28 47 29 10 11 13 30 10 12 14 31 16 32 12 15 33 17 34 14 35 36 18 19 37 38 39 20 22 21 23 24 25 26 41 27 42 28 29 28 43 29 44 1.405 0.9963 1.2503 1.4043 1.4281 1.3932 0.9915 1.3949 0.9911 1.3933 0.9899 1.2788 1.5744 1.6031 1.528 1.101 1.5712 1.5918 1.5296 1.099 1.5369 1.106 1.574 1.5243 1.1 1.5233 1.1038 1.3673 1.0927 1.0934 1.4743 1.4113 1.1044 1.1064 1.1051 1.425 1.4276 1.4587 1.4586 1.4114 1.385 1.4041 1.0915 1.3761 1.0889 1.4171 1.4764 1.4179 1.0967 1.475 1.0954 -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 = -0.0001|-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 = 0.0001|-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 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 17 20 24 25 28 10 10 10 11 11 13 10 10 10 12 12 14 8 8 8 9 9 16 8 8 8 12 12 15 9 9 9 11 11 17 8 8 14 9 9 13 11 11 18 10 10 10 37 37 38 1 1 2 15 15 20 15 15 21 3 3 18 3 3 19 18 18 26 19 19 27 4 4 20 5 5 21 22 22 28 23 23 29 6 6 24 7 7 25 1 3 4 5 6 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 40 21 45 46 47 11 13 30 13 30 30 12 14 31 14 31 31 9 16 32 16 32 32 12 15 33 15 33 33 11 17 34 17 34 34 14 35 35 13 36 36 18 19 19 37 38 39 38 39 39 2 12 12 20 22 22 21 23 23 18 24 24 19 25 25 26 41 41 27 42 42 20 28 28 21 29 29 28 43 43 29 44 44 24 26 26 25 27 27 109.0502 118.4651 109.2521 109.749 110.8566 100.0021 100.0116 117.3794 108.6304 112.7383 116.2223 101.9158 99.7177 117.7516 105.6413 112.741 117.0664 92.7129 118.724 108.6017 118.6636 108.5195 108.4548 101.9898 116.1781 105.5202 122.178 104.9318 104.5395 103.2482 111.6831 110.0498 115.4954 112.6968 103.8242 107.2414 125.0749 127.5356 107.3432 124.8655 127.617 115.2598 126.9546 117.784 114.2868 110.1687 110.0417 107.5631 107.0183 107.492 121.5211 112.7912 125.6208 119.8856 124.6189 115.485 120.567 125.4318 113.9976 121.9985 113.935 124.0614 120.6822 114.4699 124.8212 121.7612 120.4103 117.8249 122.4906 118.5466 118.7853 122.2564 119.2421 118.5014 122.886 116.3683 120.7444 121.0306 119.6364 119.333 123.5068 120.975 115.5178 116.9587 123.8848 119.1562 123.1088 122.5483 114.3403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 40 40 21 21 20 20 45 45 46 46 47 47 11 11 11 13 13 13 30 30 30 10 10 10 13 13 13 30 30 30 10 10 11 11 30 30 12 12 12 14 14 14 31 31 31 10 10 10 14 14 14 31 31 31 10 10 12 12 31 31 8 8 8 9 9 9 32 32 32 8 8 8 15 15 15 33 33 33 8 8 12 12 33 33 9 9 11 11 34 34 8 8 35 35 11 11 19 19 11 11 18 18 15 15 22 22 15 15 20 20 15 15 23 23 15 15 21 21 3 3 18 18 3 3 19 19 18 18 41 41 19 19 42 42 4 4 20 20 5 5 21 21 22 22 43 43 23 23 44 1 1 3 3 3 3 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 17 17 20 20 21 21 24 24 25 25 28 28 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 2 12 18 24 19 25 20 28 21 29 24 26 9 16 32 9 16 32 9 16 32 12 15 33 12 15 33 12 15 33 14 35 14 35 14 35 8 16 32 8 16 32 8 16 32 11 17 34 11 17 34 11 17 34 13 36 13 36 13 36 37 38 39 37 38 39 37 38 39 9 17 34 9 17 34 9 17 34 18 19 18 19 18 19 1 2 1 2 1 2 9 36 9 36 20 22 20 22 21 23 21 23 3 24 3 24 26 41 26 41 3 25 3 25 27 42 27 42 4 28 4 28 5 29 5 29 28 43 28 43 29 44 29 44 6 26 6 26 7 27 7 27 6 24 6 24 7 25 7 1.6578 -175.5254 7.0137 -173.775 -6.0006 175.7918 1.521 -178.4515 2.4305 -177.9751 179.7243 -0.0934 -59.5682 65.4304 -170.1449 51.5654 176.564 -59.0113 178.2005 -56.8009 67.6238 41.1547 176.4754 -68.2573 -63.0714 72.2492 -172.4835 166.6224 -58.0569 57.2104 -33.9193 150.2285 70.3002 -105.5519 -161.3295 22.8183 56.5351 -68.5107 167.185 -51.8681 -176.9138 58.7819 -179.5846 55.3696 -68.9347 -32.5738 92.141 -153.0979 71.2082 -164.0771 -49.316 -159.7635 -35.0488 79.7123 35.2204 -149.2712 -70.1752 105.3332 163.3927 -21.0989 -55.553 65.6736 -175.9775 55.6145 176.8411 -64.81 -180.0495 -58.8229 59.526 -5.2027 -127.3975 113.4987 -136.998 100.8073 -18.2966 104.6582 -17.5366 -136.6404 88.6657 -91.8027 -145.6869 33.8447 -27.1526 152.379 -144.9854 37.9686 -27.4151 155.5389 96.4736 -80.5724 -0.7651 -176.1122 174.9539 -0.3932 174.0038 -7.2316 -5.5731 173.1914 -173.009 7.7205 6.5122 -172.7583 -1.2636 179.6065 179.8627 0.7328 -179.2309 0.0512 -0.4175 178.8645 -0.8472 177.1655 178.5022 -3.4851 -178.9034 6.0008 1.7842 -173.3117 0.3715 -179.6557 179.5642 -0.4631 0.023 -179.5542 -178.0993 2.3235 -0.1455 179.8198 -179.4454 0.5199 0.9953 -178.7607 176.0799 -3.6761 0.0017 179.8284 -179.9719 -0.1452 0.4271 -178.9984 -179.9691 0.6053 -179.7465 0.4396 0.2881 -179.5258 178.3406 -2.2302 -1.8912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2311999999997 AuxInfo=1/0/N:16,13,14,22,23,26,27,10,8,9,18,19,28,29,15,11,12,24,25,20,21,17,6,7,4,5,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,28.1/rA:47OO1OOOOO1CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s8;s9s11;s8;s9s13;s11;s10;s1s2s12;s15;s15;s3s18;s3s19;s18;s19;s4s20;s5s21;s22;s23;s6s24s26;s7s25s27;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s1;s22;s23;s26;s27;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.231592 0.000000 6.067375 7.403201 0.000000 7.483629 9.275672 2.736081 0.000000 8.079857 8.893248 2.722516 4.642926 0.000000 7.271452 9.380038 4.689414 2.648424 7.097707 0.000000 8.393451 8.512593 4.705974 7.149106 2.714016 9.382194 0.000000 3.949412 4.648721 5.174571 6.936193 6.921758 7.087612 7.065571 0.000000 3.555866 3.062408 6.542199 8.632689 7.906199 8.909770 7.390785 2.273167 0.000000 3.773629 3.987299 6.621763 8.349055 8.335579 8.253858 8.213684 1.577527 1.574668 0.000000 2.723301 3.756159 4.398161 6.239622 6.307163 6.500309 6.608611 1.574775 2.456648 2.429257 0.000000 2.402129 2.445476 5.458615 7.531655 6.978067 7.902871 6.749332 2.450711 1.575562 2.464057 1.560532 0.000000 4.952530 5.127219 5.372055 7.506851 6.533975 8.097933 6.183543 1.528734 2.322587 2.363401 2.509424 2.845160 0.000000 4.781161 4.371020 6.203754 8.494746 7.176088 9.109525 6.414954 2.326032 1.530525 2.360017 2.908048 2.461589 1.347377 0.000000 3.621436 4.813467 2.900652 4.948609 4.882386 5.677096 5.550642 2.559928 3.729777 3.820333 1.506952 2.667036 3.074909 3.727733 0.000000 3.308219 3.858766 7.244346 8.624587 9.261971 8.099705 9.389368 2.640845 2.638101 1.513719 3.002207 3.079857 3.801277 3.799121 4.454995 0.000000 1.380956 1.207687 6.330371 8.150244 7.999204 8.245675 7.868868 3.637052 2.529312 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6.040486 5.743362 4.462175 4.287777 1.969885 4.896818 5.219707 5.850841 6.126579 4.968600 5.656164 6.703200 7.121663 5.925757 6.717734 6.733223 7.453646 5.720906 4.598925 5.878359 3.268526 3.721977 6.967643 6.455269 3.286283 5.059716 4.566878 0.000000 3.886600 5.505630 4.648147 5.315970 7.247040 4.620751 8.430127 2.986273 4.656997 3.760390 2.605850 3.991101 4.396217 5.197974 2.830810 3.525483 4.395453 2.192499 4.215739 3.418644 4.961965 1.091537 5.320553 3.923040 6.344561 2.143315 6.613102 3.427401 7.156230 2.541882 5.550304 4.555372 1.897608 4.777205 4.894467 6.258100 3.093058 3.333975 4.590036 4.635379 0.000000 4.590327 4.729804 4.682478 7.267687 5.330810 8.475836 4.541110 3.351450 3.148037 4.127182 2.876487 2.615235 2.632436 2.487291 2.805940 5.321327 3.935452 4.250358 2.197990 4.970591 3.440744 5.306867 1.088872 6.374923 3.936846 6.627018 2.126568 7.098906 3.483516 4.193885 3.873411 4.727636 3.932996 1.901498 2.903370 2.644730 5.262210 6.049398 5.953335 5.468017 5.303406 0.000000 5.764739 7.683494 5.279140 4.597032 8.005998 2.739323 9.810512 5.327630 7.112077 6.131355 4.975301 6.372498 6.652692 7.591169 4.734157 5.687517 6.598046 3.460483 5.921035 3.878103 6.152522 2.167345 7.251798 3.436720 7.475246 1.096739 8.397934 2.176411 8.598920 4.631669 7.987262 6.809497 4.256711 7.072558 6.941710 8.637677 5.209629 5.212776 6.671243 6.303367 2.455993 7.463329 0.000000 6.523912 6.618746 5.316772 8.024384 4.612160 9.833936 2.636634 5.745658 5.459992 6.561761 5.226074 4.915042 4.812706 4.618224 4.701669 7.774375 5.983801 5.946067 3.481788 6.160304 3.891063 7.237267 2.155243 7.506052 3.460301 8.409758 1.095393 8.544451 2.183507 6.474046 5.975611 7.065586 6.231206 3.948749 4.680539 4.282223 7.667987 8.513678 8.354458 7.280464 7.470053 2.464966 9.373225 0.000000 7.235978 9.245926 2.212206 0.991524 3.654073 3.710921 6.321380 7.182575 8.678687 8.555944 6.298697 7.468206 7.665578 8.552738 4.863704 8.900395 8.034815 3.909556 4.707077 2.486949 3.569465 4.653706 5.978265 1.958339 4.062205 4.402356 6.294446 3.246369 5.536627 6.914400 9.642880 9.361216 6.356588 7.374077 7.501631 9.206759 8.333855 8.970564 9.942507 7.884684 5.734543 6.883375 5.371784 7.368767 0.000000 7.353138 8.951213 2.232935 3.665930 0.991117 6.286966 3.779012 7.309242 8.331498 8.666032 6.357229 7.124755 7.309626 7.949031 4.857716 9.345124 7.846524 4.696338 3.949097 3.577464 2.492877 5.955118 4.693099 4.084440 1.965294 6.283936 4.444231 5.500803 3.282801 7.376955 9.208121 9.449268 6.796650 6.642185 7.053713 8.313077 8.847206 9.682992 10.297623 8.042698 6.878843 5.765918 7.367079 5.397880 2.703927 0.000000 7.547400 9.673257 5.586281 3.714470 8.068216 0.989896 10.365081 7.372381 9.214472 8.366295 6.882666 8.304961 8.528621 9.547752 6.215488 8.031520 8.539077 4.750257 7.088260 4.403293 6.825198 3.942850 8.528905 3.239058 7.945017 2.548758 9.452305 1.975701 9.287419 6.664218 10.133387 9.056628 6.294222 8.823511 8.631879 10.532418 7.494130 7.592816 9.027009 8.022440 4.633213 8.986644 2.384483 10.511712 4.690787 7.230502 0.000000 0.1965441 0.1443464 0.0973582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 316 316 316 316 316 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 22155 NPrTT= 115144 LenC2= 18834 LenP2D= 58722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 2.32D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 314 314 314 314 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1373.37126157602 -1373.40719569253 -0.035934116508 -1372.99304556118 0.414150131350 -1373.50779804875 -0.514752487573 -1373.76879152503 -0.260993476278 -1373.86648784480 -0.097696319768 -1373.89442957363 -0.027941728834 -1373.89939975585 -0.004970182225 -1373.90049145136 -0.001091695509 -1373.90057591814 -0.000084466775 -1373.90059665069 -0.000020732550 -1373.90060474136 -0.000008090671 -1373.90089704625 -0.000292304889 -1373.90091548139 -0.000018435142 -1373.90085637068 0.000059110711 -1373.90091911528 -0.000062744598 -1373.90092306912 -0.000003953839 -1373.90092307557 -0.000000006454 -1373.90092307608 -0.000000000515 -1373.90092307618 -0.000000000091 -1373.90092307618 -0.000000000004 -1373.90092308 21 1.368905996941e+03 -8.837352392685e+03 3.280861712886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341384 IEndB= 341384 NGot= 402653184 MDV= 402435043 LenX= 402435043 LenY= 402328326 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. -8.98928943e-01 3.66549067e+00 -1.72943122e-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 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023775273 0.019642326 0.006384607 -0.060328530 -0.021542270 0.028352172 0.006101278 -0.001862280 -0.000500216 0.014639228 -0.016064698 0.001432322 0.026215023 0.001667582 -0.001419826 0.019316401 0.020304950 0.000698083 0.022642776 -0.091543182 -0.011742202 -0.012782419 -0.002567956 -0.006215968 -0.001324005 -0.001131006 -0.012494027 0.001550511 -0.004384952 -0.000669235 0.000644672 0.014374734 0.009213307 0.000107995 -0.009337910 0.002352590 0.008883889 0.013952366 -0.005775605 -0.013944418 0.006745718 0.007449317 -0.000905260 0.032725229 0.005526249 0.000300566 0.009685809 0.005756017 0.041195803 0.010970304 -0.017418474 -0.007027109 -0.007011042 -0.000317637 0.008182779 -0.037007222 0.000341697 0.016362883 0.016042852 0.000297317 -0.009872969 0.002380447 0.000557406 -0.014611432 0.004965124 -0.000870020 -0.014970929 0.031982603 0.003861667 -0.014883095 0.008222667 0.000040910 -0.021642683 -0.025312689 -0.000612132 0.002016775 0.001641304 0.000220405 0.008142028 -0.028242659 -0.001588624 -0.009313945 -0.007119367 -0.000827849 -0.020827201 0.095332359 0.011183366 0.004087638 0.002591248 -0.002171324 -0.002709964 -0.001254850 0.002173106 0.003422482 -0.004259265 0.003864620 -0.003040245 -0.022906338 -0.006692412 -0.006876077 0.017301845 0.001605864 0.006430897 -0.010276801 -0.008646422 -0.003611463 -0.015311657 -0.002778710 0.000312403 0.000668984 0.001941044 0.000924605 0.003704672 -0.004432492 -0.005121111 0.000625890 0.000884969 -0.002988702 -0.003731437 -0.002069436 0.006186676 0.001196856 -0.000964933 0.009217951 -0.008266601 -0.005781426 -0.000372445 0.006047867 0.000187054 -0.003126631 -0.000487268 0.000365842 -0.000218634 0.004971365 -0.000954486 -0.001742601 -0.002969820 0.000295288 0.001581336 -0.005153833 -0.000041760 0.095332359 0.016694535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1373.92951115127 -1373.92977992927 -0.000268778002 -1373.92977936664 0.000000562633 -1373.92977935186 0.000000014783 -1373.92978023286 -0.000000881002 -1373.92962798321 0.000152249648 -1373.92964326830 -0.000015285090 -1373.92963181563 0.000011452672 -1373.92964305070 -0.000011235070 -1373.92964374178 -0.000000691081 -1373.92964374626 -0.000000004484 -1373.92964374648 -0.000000000213 -1373.92964374653 -0.000000000053 -1373.92964374660 -0.000000000075 -1373.92964375 14 1.367563875782e+03 -8.767603400616e+03 3.246637006003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341384 IEndB= 341384 NGot= 402653184 MDV= 402435043 LenX= 402435043 LenY= 402328326 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13238 0.85935 0.95423 0.89053 1.17196 1.20673 1.06336 0.40133 0.44986 0.28817 1.13254 0.85913 0.97729 0.85662 1.08177 1.07972 1.21310 0.25589 0.38571 0.38125 1.13223 0.85948 0.93258 0.91538 1.17108 1.00218 1.28384 0.38888 0.22433 0.47083 1.13232 0.85940 0.95236 0.89791 1.08319 1.05886 1.30950 0.33906 0.24114 0.51409 1.13234 0.85938 0.95419 0.89849 0.99072 1.15521 1.30033 0.23155 0.34693 0.50947 1.13232 0.85940 0.95282 0.89616 1.13373 1.01336 1.30402 0.37275 0.20645 0.51290 1.13257 0.85911 0.97876 0.86970 1.32348 1.04904 0.97870 0.42794 0.23186 0.36276 1.17440 0.81396 0.72426 0.64699 0.86897 0.87727 0.84801 0.11686 0.12814 0.08217 1.17438 0.81404 0.72581 0.63952 0.90015 0.85176 0.85065 0.22763 0.02139 0.07899 1.17442 0.81400 0.72801 0.57935 0.84351 0.85398 0.89064 0.07080 0.00017 0.15182 1.17429 0.81386 0.71147 0.70298 0.85025 0.91700 0.85826 0.01581 0.19201 0.04402 1.17432 0.81388 0.72198 0.64275 0.86083 0.92032 0.84282 0.04257 0.20705 0.04038 1.17447 0.81405 0.75462 0.52446 0.86323 0.85972 0.85166 0.11897 0.07764 0.17709 1.17446 0.81402 0.75231 0.53164 0.86525 0.89221 0.82027 0.11678 0.18353 0.10272 1.17441 0.81365 0.75123 0.47715 0.90293 0.91562 0.73740 -0.17305 -0.20498 0.22585 1.17421 0.81430 0.72209 0.72282 0.92637 0.88503 0.90961 0.24579 0.17019 0.19550 1.17470 0.81375 0.80935 0.25807 0.80815 0.72982 0.87597 0.08061 0.19164 0.14693 1.17426 0.81380 0.74343 0.48566 0.89145 0.91997 0.82361 -0.23089 -0.12713 0.22806 1.17428 0.81373 0.74355 0.53327 0.88875 0.92937 0.80551 -0.23048 -0.10760 0.21666 1.17432 0.81376 0.76008 0.34880 0.95812 0.73943 0.86492 -0.02778 0.06258 0.21238 1.17433 0.81377 0.75706 0.34605 0.81953 0.84638 0.89384 0.04239 -0.02740 0.23502 1.17432 0.81399 0.74684 0.57496 0.93991 0.90551 0.78161 0.14357 0.05398 0.24205 1.17434 0.81383 0.75300 0.54964 0.93579 0.92194 0.76738 0.13447 0.00295 0.23852 1.17428 0.81392 0.76018 0.33159 0.79505 0.92063 0.86604 0.06812 0.07939 0.20638 1.17434 0.81385 0.75887 0.38635 0.78190 0.93329 0.84579 0.01700 0.13695 0.21277 1.17430 0.81409 0.73980 0.55355 0.89545 0.93174 0.81470 0.04396 0.18141 0.27240 1.17442 0.81394 0.75293 0.59031 0.90876 0.94546 0.74807 0.12845 0.08866 0.24210 1.17439 0.81393 0.77055 0.34750 0.83900 0.87895 0.82788 -0.00576 -0.01310 0.20005 1.17450 0.81387 0.78153 0.35941 0.91134 0.86145 0.74312 0.09563 0.05947 0.18458 0.51833 0.21274 0.51425 0.19294 0.51515 0.22343 0.51814 0.22021 0.51105 0.19712 0.51231 0.23681 0.51256 0.22716 0.51504 0.25035 0.50942 0.27054 0.50825 0.25543 0.47110 0.14418 0.51772 0.24780 0.51707 0.23221 0.51249 0.26067 0.51086 0.23667 0.47813 0.14940 0.48249 0.15900 0.48286 0.15216 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 O O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.417887 -0.223025 -0.380794 -0.387829 -0.378584 -0.383915 -0.213925 -0.281036 -0.284324 -0.106705 -0.279949 -0.266894 -0.215919 -0.253182 0.379790 -0.765908 0.111017 0.277777 0.232956 0.093399 0.099032 -0.376746 -0.291859 -0.015589 -0.061104 -0.421394 -0.393088 0.166603 0.015111 0.268926 0.292809 0.261425 0.261653 0.291830 0.250880 0.260279 0.234610 0.220037 0.236321 0.384720 0.234480 0.250723 0.226832 0.252478 0.372472 0.358513 0.364981 0.00000 -1.11414369e+00 3.88668141e+00 -5.93589406e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8319 9.8790 -1.5088 10.3870 -179.6219 -185.7774 -165.1641 15.1836 6.1260 2.0673 -2.7674 -8.9230 11.6904 15.1836 6.1260 2.0673 20.1061 387.0121 26.9829 -47.3567 -12.0626 -44.4151 15.0315 7.5002 -18.7751 -10.9951 -8218.7718 -6359.2384 -1104.4121 19.2428 169.9385 1103.6002 29.3685 -114.5048 71.5087 -2098.5214 -1605.5719 -1105.1387 -44.8080 -67.8192 25.2153 0 -1373.9296437 5.637E-9 2.858E-5 -2.0574969,-6.6340073,8.6915043,11.2886664,4.5545669,1.5369674 C01 [X(C22H18O7)] -1.1141437 3.8866814 -0.5935894 @ 0.000035447 0.000011718 0.000004134 -0.000082124 0.000010307 0.000006621 -0.000018511 0.000030970 -0.000031770 -0.000007519 -0.000037148 -0.000028790 -0.000011947 0.000029367 0.000067424 0.000009705 0.000015123 0.000001470 -0.000011810 0.000064536 -0.000022866 -0.000067816 0.000024407 -0.000014296 0.000006336 -0.000018599 -0.000010944 0.000025812 -0.000014987 -0.000003043 -0.000082021 0.000063623 0.000060227 0.000036741 0.000027961 -0.000040131 0.000013210 -0.000039624 0.000009500 -0.000033480 0.000064652 -0.000021565 -0.000000457 -0.000049452 0.000007496 -0.000019634 -0.000020700 0.000004334 0.000018691 -0.000043655 0.000000363 0.000023915 0.000038543 0.000003210 0.000034588 -0.000003540 0.000009612 0.000033065 -0.000047136 -0.000009452 0.000021656 -0.000010982 0.000028649 -0.000031134 0.000000634 -0.000009130 -0.000006568 -0.000077201 -0.000017188 -0.000005965 0.000012963 0.000026755 -0.000001508 0.000026050 -0.000011416 -0.000005198 -0.000022745 0.000005519 -0.000044077 0.000065805 -0.000009626 -0.000005166 0.000017321 0.000009232 0.000046972 -0.000118981 0.000002660 0.000008380 0.000000860 -0.000004880 0.000002035 -0.000005903 0.000007201 0.000009420 0.000007159 -0.000001946 0.000019256 -0.000014644 0.000004323 0.000011043 0.000019484 0.000009226 0.000031342 -0.000002734 -0.000014260 -0.000015036 -0.000017705 -0.000009609 0.000030363 0.000009212 0.000012414 0.000000854 0.000014291 0.000000327 -0.000010441 -0.000001524 0.000009320 0.000005491 -0.000006766 -0.000005365 0.000005712 -0.000001530 0.000012087 0.000013812 0.000025201 -0.000020610 0.000007538 0.000012395 0.000009276 0.000000887 -0.000012661 -0.000012657 0.000004919 0.000021585 0.000027234 -0.000000574 -0.000030888 -0.000052849 0.000003796 -0.000015065 0.000013777 376.2311999999997 AuxInfo=1/0/N:16,13,14,22,23,26,27,10,8,9,18,19,28,29,15,11,12,24,25,20,21,17,6,7,4,5,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,28.1/rA:47OO1OOOOO1CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s8;s9s11;s8;s9s13;s11;s10;s1s2s12;s15;s15;s3s18;s3s19;s18;s19;s4s20;s5s21;s22;s23;s6s24s26;s7s25s27;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s1;s22;s23;s26;s27;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000274125 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C22H18O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 376.2311999999997 0 1 AuxInfo=1/0/N:16,13,14,22,23,26,27,10,8,9,18,19,28,29,15,11,12,24,25,20,21,17,6,7,4,5,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,28.1/rA:47OO1OOOOO1CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s8;s9s11;s8;s9s13;s11;s10;s1s2s12;s15;s15;s3s18;s3s19;s18;s19;s4s20;s5s21;s22;s23;s6s24s26;s7s25s27;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s1;s22;s23;s26;s27;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14775.inp" -scrdir="/scratch/" chk=000274125-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 000274125 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000667 0.000121 0.113339 0.025193 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.641380e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2779.4729538917 326 768 326 103 103 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 47 47 47 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 0 376.2311999999997 AuxInfo=1/0/N:16,13,14,22,23,26,27,10,8,9,18,19,28,29,15,11,12,24,25,20,21,17,6,7,4,5,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,28.1/rA:47OO1OOOOO1CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s8;s9s11;s8;s9s13;s11;s10;s1s2s12;s15;s15;s3s18;s3s19;s18;s19;s4s20;s5s21;s22;s23;s6s24s26;s7s25s27;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s1;s22;s23;s26;s27;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318212 0.000000 5.598208 7.363636 0.000000 7.177512 9.277289 2.726752 0.000000 7.425172 8.809745 2.736969 4.593841 0.000000 7.341707 9.505307 4.755091 2.729478 7.147868 0.000000 7.833601 8.510276 4.789954 7.189303 2.800106 9.523527 0.000000 4.179518 4.598173 5.395027 7.118438 7.285947 7.201334 7.465890 0.000000 3.749303 2.985658 6.656694 8.736431 8.120661 9.022866 7.668683 2.276284 0.000000 4.072597 3.829859 6.749552 8.450924 8.606639 8.310905 8.561653 1.574365 1.571203 0.000000 2.822177 3.776112 4.418200 6.286900 6.369217 6.607102 6.721876 1.603146 2.481858 2.434222 0.000000 2.439855 2.470269 5.446502 7.557775 6.972832 8.024907 6.794858 2.468978 1.591810 2.456693 1.573976 0.000000 5.106647 5.119954 5.717573 7.771480 7.098224 8.249651 6.783096 1.528012 2.335845 2.376947 2.543625 2.880243 0.000000 4.907764 4.347296 6.475702 8.713663 7.632887 9.267837 6.927781 2.333015 1.529594 2.370582 2.942077 2.487256 1.367334 0.000000 3.497740 4.891239 2.905172 4.963474 4.932057 5.750551 5.662161 2.655117 3.815053 3.873829 1.524292 2.712243 3.224650 3.868224 0.000000 3.744003 3.671433 7.288210 8.657731 9.405756 8.120671 9.633596 2.677044 2.673477 1.536935 3.042230 3.108030 3.844367 3.839222 4.497207 0.000000 1.405035 1.250267 6.164106 8.055566 7.764716 8.329384 7.712889 3.679183 2.578032 3.267339 2.619554 1.523335 4.344361 3.843581 3.670249 3.234846 0.000000 4.037427 5.848541 2.474539 3.779435 5.059790 4.278672 6.445546 3.455701 5.002611 4.698861 2.532809 3.928996 4.324377 5.159666 1.474342 4.999876 4.599469 0.000000 4.306460 5.465139 2.508617 5.082918 3.802960 6.473153 4.252444 3.595826 4.386473 4.816865 2.627092 3.295618 3.592763 4.095780 1.411258 5.662194 4.341952 2.470851 0.000000 5.075798 7.003294 1.404286 2.456031 4.139067 3.684092 6.053256 4.768782 6.285816 6.087739 3.853665 5.129222 5.429656 6.296324 2.509562 6.422837 5.760650 1.424984 2.844805 0.000000 5.298920 6.708253 1.428112 4.149480 2.441728 6.058588 3.664064 4.900336 5.843762 6.208103 3.939488 4.692185 4.909383 5.504032 2.492608 6.969748 5.577056 2.844438 1.458666 2.433771 0.000000 4.208516 6.063733 3.727682 4.225463 6.410501 3.753219 7.868190 3.564243 5.288498 4.592640 2.947266 4.410472 4.783206 5.664875 2.569673 4.531084 4.872536 1.427597 3.809821 2.412308 4.265974 0.000000 4.781086 5.337108 3.779949 6.451464 4.244807 7.925253 3.673277 3.896008 4.074678 4.897098 3.177515 3.241196 3.367208 3.502247 2.550676 5.978265 4.422653 3.854531 1.458615 4.293470 2.446605 5.100966 0.000000 6.031770 8.111532 2.360583 1.393202 4.863898 2.395797 7.139230 5.844610 7.507258 7.129541 5.036056 6.378404 6.633607 7.578649 3.833230 7.282882 6.878716 2.505118 4.252443 1.411420 3.677392 2.832315 5.694753 0.000000 6.351950 7.573962 2.365665 4.855563 1.394907 7.107197 2.424315 6.039016 6.756624 7.310634 5.138368 5.657270 5.786508 6.254950 3.785983 8.178811 6.540795 4.225720 2.520556 3.654064 1.385016 5.642844 2.850450 4.718241 0.000000 5.297714 7.291795 4.182642 3.714431 6.911098 2.480846 8.738147 4.876073 6.666235 5.867984 4.350196 5.791036 6.089206 7.038426 3.849669 5.643304 6.129132 2.473836 4.939460 2.781385 5.077510 1.404121 6.316934 2.444656 6.388236 0.000000 5.918532 6.372718 4.223222 6.935349 3.746665 8.757826 2.416715 5.217177 5.259896 6.198283 4.550417 4.494641 4.497621 4.537635 3.799257 7.324181 5.570156 4.949688 2.485465 5.082030 2.796589 6.286688 1.376088 6.418896 2.480011 7.406660 0.000000 6.124739 8.237134 3.668342 2.424480 6.264261 1.393336 8.436540 5.886960 7.670146 7.032540 5.234882 6.657910 6.917094 7.902136 4.359545 6.943362 7.036013 2.886487 5.134347 2.430872 4.859454 2.456516 6.583149 1.417104 6.018762 1.417870 7.480864 0.000000 6.694054 7.485011 3.749413 6.320633 2.440229 8.487974 1.278750 6.252010 6.574688 7.383230 5.469169 5.644187 5.681842 5.906818 4.383702 8.415993 6.604181 5.200221 2.973947 4.916697 2.487678 6.618255 2.512043 6.095310 1.476362 7.538730 1.475033 7.332427 0.000000 4.811203 5.513077 5.372110 6.739882 7.467586 6.561411 7.954964 1.101040 3.336285 2.298971 2.268676 3.463095 2.243628 3.313655 2.954479 3.046006 4.544890 3.303785 4.012010 4.563975 5.122040 3.124196 4.566019 5.448831 6.330882 4.273851 5.854176 5.325063 6.728482 0.000000 4.053591 2.618665 7.600758 9.710051 8.953452 9.969834 8.306562 3.336566 1.099023 2.298837 3.455517 2.257045 3.324093 2.253298 4.794025 3.037636 2.708444 5.985053 5.296808 7.263066 6.743582 6.232991 4.846023 8.483893 7.581608 7.593513 5.918283 8.627614 7.283460 4.358786 0.000000 5.160166 4.678440 7.575806 9.251147 9.355311 9.043364 9.175052 2.193819 2.189964 1.106034 3.423041 3.432064 2.558765 2.547413 4.762081 2.159099 4.277773 5.565510 5.617448 6.926204 6.999913 5.409511 5.573795 7.938293 8.050330 6.620055 6.804760 7.801900 8.039216 2.682622 2.690393 0.000000 2.362024 3.715145 4.718017 6.194889 6.940794 6.131614 7.574781 2.173397 3.049907 2.650009 1.099952 2.139977 3.457421 3.838214 2.091698 2.653659 2.559095 2.507564 3.398488 3.893059 4.529639 2.445343 4.156219 4.870191 5.814277 3.774301 5.507672 4.818755 6.311667 2.526914 3.879055 3.697347 0.000000 2.928300 2.855059 5.242601 7.605772 6.363821 8.432894 5.888894 3.195630 2.226423 3.398100 2.244208 1.103790 3.168476 2.632568 2.848169 4.197743 2.083851 4.225783 2.927761 5.216291 4.270470 5.000136 2.508797 6.556138 5.023014 6.367109 3.608481 7.052371 4.810528 4.197368 2.731940 4.257926 2.992281 0.000000 6.004825 6.154438 5.631943 7.661871 6.811245 8.297302 6.475731 2.334022 3.405598 3.393128 3.309754 3.834350 1.092679 2.209994 3.575048 4.827581 5.334473 4.558587 3.695619 5.465654 4.814448 5.120049 3.442916 6.630674 5.567254 6.325607 4.375938 7.007607 5.442740 2.670084 4.354991 3.421590 4.244799 3.952675 0.000000 5.670880 4.842697 7.073728 9.457651 7.876024 10.203835 6.777278 3.404399 2.333922 3.383373 3.910529 3.249266 2.211357 1.093370 4.672366 4.818570 4.514836 6.038506 4.619616 7.070706 5.955460 6.665937 3.705279 8.399180 6.496520 8.040732 4.462844 8.830624 5.902626 4.344353 2.678024 3.402135 4.850235 3.084538 2.700432 0.000000 2.791412 3.172330 6.779149 8.078032 8.960256 7.558276 9.352947 2.982888 2.980025 2.231171 2.750197 2.834491 4.269649 4.267774 4.108186 1.104390 2.595815 4.505678 5.323295 5.892380 6.551882 4.032587 5.783992 6.718214 7.786997 5.123688 7.131411 6.385986 8.123257 3.370964 3.355649 3.115767 2.067493 3.921517 5.257124 5.254339 0.000000 4.524364 4.735898 7.545484 8.626637 9.824935 7.790926 10.258644 2.993189 3.602552 2.181477 3.598524 4.028509 4.273539 4.542657 4.903873 1.106388 4.230222 5.141210 6.167081 6.538319 7.387156 4.412023 6.635473 7.235144 8.658600 5.344306 7.999701 6.714424 9.015880 2.958000 4.055627 2.489451 3.094905 5.116540 5.120575 5.557892 1.783590 0.000000 4.207626 3.575557 8.286354 9.712223 10.312864 9.150149 10.363274 3.603469 2.980851 2.178926 3.960934 3.655734 4.546009 4.261751 5.460500 1.105149 3.524424 6.047323 6.544758 7.465884 7.895010 5.598612 6.708245 8.341813 9.052658 6.683227 8.010481 7.993908 9.182204 4.061666 2.940902 2.491513 3.619692 4.686223 5.566783 5.101851 1.776363 1.783391 0.000000 0.996268 2.387272 6.367917 7.799765 8.132247 7.863185 8.541026 5.104371 4.485592 4.825417 3.806905 3.298483 6.040486 5.743362 4.462175 4.287777 1.969885 4.896818 5.219706 5.850841 6.126578 4.968600 5.656163 6.703199 7.121662 5.925757 6.717733 6.733222 7.453646 5.720905 4.598924 5.878359 3.268526 3.721976 6.967644 6.455269 3.286283 5.059716 4.566879 0.000000 3.886601 5.505630 4.648147 5.315971 7.247040 4.620752 8.430127 2.986272 4.656996 3.760390 2.605849 3.991102 4.396217 5.197973 2.830810 3.525483 4.395453 2.192499 4.215740 3.418645 4.961965 1.091538 5.320553 3.923040 6.344561 2.143315 6.613102 3.427401 7.156230 2.541881 5.550305 4.555371 1.897608 4.777205 4.894467 6.258101 3.093057 3.333975 4.590036 4.635380 0.000000 4.590327 4.729804 4.682477 7.267687 5.330810 8.475836 4.541109 3.351451 3.148037 4.127182 2.876487 2.615235 2.632436 2.487291 2.805939 5.321327 3.935452 4.250358 2.197990 4.970591 3.440744 5.306866 1.088871 6.374923 3.936846 6.627017 2.126567 7.098906 3.483515 4.193885 3.873411 4.727636 3.932995 1.901498 2.903370 2.644730 5.262211 6.049398 5.953335 5.468017 5.303406 0.000000 5.764740 7.683495 5.279139 4.597032 8.005998 2.739323 9.810512 5.327629 7.112077 6.131355 4.975301 6.372499 6.652693 7.591169 4.734158 5.687518 6.598047 3.460482 5.921035 3.878104 6.152521 2.167346 7.251799 3.436720 7.475246 1.096739 8.397934 2.176411 8.598920 4.631669 7.987262 6.809497 4.256712 7.072558 6.941711 8.637678 5.209629 5.212777 6.671243 6.303367 2.455994 7.463329 0.000000 6.523912 6.618747 5.316772 8.024383 4.612160 9.833936 2.636634 5.745658 5.459992 6.561761 5.226074 4.915042 4.812706 4.618224 4.701668 7.774375 5.983801 5.946067 3.481788 6.160304 3.891064 7.237266 2.155243 7.506051 3.460302 8.409758 1.095393 8.544451 2.183506 6.474045 5.975612 7.065586 6.231205 3.948749 4.680540 4.282223 7.667987 8.513677 8.354458 7.280463 7.470054 2.464966 9.373225 0.000000 7.235978 9.245926 2.212206 0.991524 3.654073 3.710921 6.321380 7.182575 8.678687 8.555944 6.298696 7.468207 7.665578 8.552738 4.863704 8.900395 8.034814 3.909556 4.707077 2.486949 3.569465 4.653706 5.978265 1.958339 4.062204 4.402356 6.294446 3.246369 5.536628 6.914400 9.642880 9.361216 6.356588 7.374077 7.501631 9.206759 8.333855 8.970564 9.942507 7.884684 5.734543 6.883375 5.371784 7.368767 0.000000 7.353138 8.951213 2.232936 3.665930 0.991117 6.286966 3.779012 7.309242 8.331498 8.666031 6.357228 7.124755 7.309626 7.949030 4.857716 9.345124 7.846523 4.696338 3.949097 3.577464 2.492876 5.955118 4.693098 4.084439 1.965294 6.283935 4.444231 5.500803 3.282801 7.376954 9.208120 9.449268 6.796650 6.642184 7.053714 8.313077 8.847206 9.682991 10.297623 8.042697 6.878843 5.765918 7.367079 5.397880 2.703926 0.000000 7.547400 9.673258 5.586281 3.714471 8.068216 0.989896 10.365081 7.372381 9.214472 8.366295 6.882666 8.304962 8.528621 9.547752 6.215488 8.031520 8.539077 4.750257 7.088260 4.403293 6.825198 3.942850 8.528906 3.239059 7.945016 2.548759 9.452305 1.975701 9.287419 6.664219 10.133387 9.056628 6.294222 8.823512 8.631880 10.532419 7.494130 7.592817 9.027010 8.022440 4.633214 8.986644 2.384483 10.511713 4.690787 7.230501 0.000000 C22H18O7 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 0 376.2311999999997 AuxInfo=1/0/N:16,13,14,22,23,26,27,10,8,9,18,19,28,29,15,11,12,24,25,20,21,17,6,7,4,5,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,28.1/rA:47OO1OOOOO1CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s8;s9s11;s8;s9s13;s11;s10;s1s2s12;s15;s15;s3s18;s3s19;s18;s19;s4s20;s5s21;s22;s23;s6s24s26;s7s25s27;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s1;s22;s23;s26;s27;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1965441 0.1443464 0.0973582 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= 22155 NPrTT= 115144 LenC2= 18834 LenP2D= 58722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 2.32D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 314 314 314 314 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1373.38400237547 -1373.34775173117 0.036250644300 -1372.99322330009 0.354528431078 -1371.71768979056 1.275533509534 -1371.71788488651 -0.000195095949 -1370.00101740339 1.716867483121 -1372.07732263729 -2.076305233905 -1367.45848960540 4.618833031895 -1373.50436970296 -6.045880097566 -1373.39967886024 0.104690842719 -1373.84561547740 -0.445936617151 -1373.90322709490 -0.057611617505 -1373.92478465576 -0.021557560856 -1373.92873227590 -0.003947620142 -1373.92958231326 -0.000850037363 -1373.92967447761 -0.000092164352 -1373.92972053993 -0.000046062320 -1373.92972683141 -0.000006291481 -1373.92972840766 -0.000001576245 -1373.92972854610 -0.000000138441 -1373.92972858728 -0.000000041176 -1373.92972859116 -0.000000003884 -1373.92972859185 -0.000000000691 -1373.92972859203 -0.000000000182 -1373.92972859184 0.000000000193 -1373.92972859 25 1.367563591518e+03 -8.767602936464e+03 3.246636662462e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341920 IEndB= 341920 NGot= 402653184 MDV= 402434507 LenX= 402434507 LenY= 402327790 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652384 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= 740000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 3.85D+03 4.91D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 1.28D+03 5.30D+00. 141 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 5.27D+00 1.56D-01. 141 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 6.31D-03 5.92D-03. 120 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 1.30D-06 6.48D-05. 24 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 1.30D-10 8.78D-07. 3 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 1.62D-14 8.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 711 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.921 -2.145 429.133 -10.092 4.845 157.006 626.577 -89.7101377 .147 -20.859 45.051 265.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14384.800S 2018-03-12T17:46:34.000+01:00 -18.85418 -18.82817 -18.82122 -18.81371 -18.79871 -18.78250 -18.72936 -10.05419 -10.00296 -10.00106 -9.99513 -9.98895 -9.97264 -9.97138 -9.96319 -9.95270 -9.95189 -9.94730 -9.94226 -9.93867 -9.93743 -9.93506 -9.93174 -9.92751 -9.92479 -9.92002 -9.91952 -9.91514 -9.90447 -1.03734 -1.03318 -1.00644 -0.98920 -0.97825 -0.95250 -0.91724 -0.83745 -0.81525 -0.79887 -0.75299 -0.72345 -0.72041 -0.69749 -0.69576 -0.68625 -0.67912 -0.62840 -0.62058 -0.61630 -0.60114 -0.57866 -0.56628 -0.55921 -0.54774 -0.52595 -0.51698 -0.51070 -0.49775 -0.49366 -0.49226 -0.47466 -0.46077 -0.45568 -0.45198 -0.43989 -0.43606 -0.43087 -0.42282 -0.41849 -0.40325 -0.39688 -0.39378 -0.39313 -0.38461 -0.38005 -0.37541 -0.36477 -0.36383 -0.35790 -0.35142 -0.34648 -0.34333 -0.34115 -0.33537 -0.33049 -0.32970 -0.32688 -0.32526 -0.31799 -0.31332 -0.31064 -0.30837 -0.30634 -0.29720 -0.29395 -0.28436 -0.25288 -0.24636 -0.23839 -0.22836 -0.20666 -0.18574 -0.18167 -0.12568 -0.06822 -0.06027 -0.05057 -0.04657 -0.03113 -0.02454 0.00337 0.01092 0.01885 0.04233 0.05515 0.05732 0.07528 0.07859 0.08379 0.09121 0.09237 0.09851 0.10457 0.10723 0.10782 0.11569 0.12072 0.12567 0.12712 0.13128 0.13461 0.13937 0.14376 0.14874 0.15536 0.15677 0.16374 0.17554 0.17784 0.18629 0.18792 0.19131 0.19406 0.19981 0.20228 0.21645 0.21837 0.22406 0.22851 0.23047 0.23542 0.23916 0.24847 0.25942 0.26157 0.26474 0.26735 0.27215 0.28085 0.28446 0.29369 0.29683 0.30273 0.30485 0.31109 0.31581 0.32073 0.32271 0.32813 0.33373 0.33489 0.34256 0.34456 0.35038 0.35442 0.35858 0.36103 0.36846 0.37330 0.37592 0.38149 0.38877 0.39075 0.39486 0.39707 0.40182 0.40561 0.40992 0.41434 0.42126 0.42924 0.43704 0.44283 0.44856 0.45766 0.46092 0.46853 0.47303 0.48043 0.48464 0.49250 0.49733 0.49994 0.50764 0.51377 0.51963 0.53562 0.54146 0.54912 0.55562 0.56001 0.57094 0.57934 0.58681 0.59833 0.59945 0.60209 0.61251 0.62509 0.63385 0.63936 0.64330 0.64869 0.65636 0.66034 0.66236 0.67413 0.68491 0.69945 0.71546 0.72470 0.74023 0.74421 0.75335 0.75862 0.76146 0.78373 0.80656 0.81412 0.81492 0.82264 0.83159 0.84344 0.84933 0.85505 0.86883 0.87216 0.88422 0.90630 0.92392 0.93249 0.93793 0.94508 0.96213 0.97156 0.98756 0.99607 1.00971 1.01110 1.02667 1.03413 1.04794 1.05514 1.07764 1.08624 1.08907 1.09629 1.10391 1.11292 1.12961 1.13745 1.14344 1.15385 1.16583 1.18138 1.19474 1.19705 1.22392 1.23723 1.25423 1.27225 1.28504 1.31874 1.34113 1.38364 1.41445 1.41981 1.45752 1.51408 1.54485 1.65006 1.68749 1.70538 1.71654 1.73087 1.76112 1.80300 22.25105 22.40502 22.43461 22.45849 22.51379 22.53623 22.55298 22.55825 22.57628 22.58962 22.60376 22.62200 22.66058 22.66660 22.66967 22.68299 22.69406 22.69697 22.72617 22.75707 22.77855 22.79115 41.45730 41.48805 41.50459 41.51890 41.52483 41.52802 41.58308 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 O O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.417852 -0.223002 -0.380792 -0.387816 -0.378543 -0.383912 -0.213925 -0.281102 -0.284835 -0.106443 -0.280125 -0.266140 -0.215903 -0.253178 0.379352 -0.766011 0.110784 0.278009 0.232808 0.093317 0.099253 -0.376739 -0.291952 -0.015508 -0.061133 -0.421377 -0.392937 0.166552 0.015083 0.268951 0.292921 0.261430 0.261655 0.291708 0.250908 0.260295 0.234589 0.220069 0.236329 0.384722 0.234448 0.250851 0.226804 0.252432 0.372462 0.358524 0.364969 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O O C C C C C C C C C C C C C C C C C C C C C C -0.033129 -0.223002 -0.380792 -0.015354 -0.020019 -0.018943 -0.213925 -0.012150 0.008086 0.154987 -0.018470 0.025568 0.035005 0.007117 0.379352 -0.075025 0.110784 0.278009 0.232808 0.093317 0.099253 -0.142291 -0.041101 -0.015508 -0.061133 -0.194574 -0.140505 0.166552 0.015083 0.00000 1.76142637e+00 -3.63481418e+00 -6.19549626e-01 3.15920890e+02 -2.14522325e+00 4.29133218e+02 -1.00915294e+01 4.84465780e+00 1.57006213e+02 -4.5354 -0.0006 -0.0006 0.0007 6.2096 7.2923 29.6556 31.4827 33.4531 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6084 31.3302 33.3809 48.9130 67.8347 70.0763 98.2108 115.7249 124.1173 133.6942 158.6572 163.6371 173.9541 200.2049 227.6210 255.0214 257.9008 279.1572 283.5300 293.3200 299.9180 305.3544 308.3017 320.3470 334.3762 337.2380 338.8959 365.2414 414.7603 437.2107 444.0304 451.1892 472.2921 502.3511 517.7877 524.5209 532.3521 536.7083 544.2038 567.8897 588.8055 601.1961 607.2765 610.8275 637.9298 657.0589 669.1125 678.3718 701.5411 715.6932 722.1139 740.1109 749.1610 766.4650 767.9843 794.7513 803.0501 823.8528 835.5156 869.6402 875.6168 898.5257 903.4739 920.7346 931.8658 941.5931 962.7289 964.6018 972.2372 978.3629 998.1998 1018.4871 1034.8774 1057.3548 1076.4275 1083.2903 1088.0133 1110.4835 1117.5134 1120.5559 1142.2657 1162.8826 1163.8216 1173.6948 1184.7950 1198.5588 1208.9755 1228.7105 1232.3613 1247.4796 1263.3454 1270.2571 1274.8547 1285.6228 1286.5729 1299.3354 1314.3329 1316.2778 1351.0742 1356.0421 1369.8148 1389.6607 1397.2329 1416.7550 1434.6016 1446.3096 1478.2028 1482.9104 1489.0297 1511.5684 1550.7225 1567.2967 1572.9716 1589.0252 1621.4310 1642.2473 1649.2983 2980.0255 3020.6393 3037.4269 3063.0375 3068.3751 3076.3560 3078.0498 3103.7323 3128.6002 3151.7017 3157.7156 3179.9564 3190.8214 3203.1468 3505.9676 3556.0762 3564.1880 3578.4014 7.1955 7.7354 7.4713 7.2877 4.9096 3.9778 5.6527 6.4851 5.6853 6.5102 8.5368 5.2756 1.2860 2.9778 5.6023 4.8269 5.1162 4.4079 3.1193 5.8030 5.2242 3.1022 3.7960 4.4480 3.3425 6.1913 2.1836 1.2311 1.1376 4.5425 5.4826 6.4279 4.1464 4.3763 5.5916 4.9676 3.6623 5.6932 5.1809 6.5801 3.8881 4.8155 4.0386 3.8066 4.0589 2.0719 3.2621 3.3011 3.6032 3.0712 5.8153 3.1305 4.6422 2.7864 2.6342 3.2272 6.9900 1.9734 2.5475 3.3595 3.5308 2.5780 1.7404 2.8300 1.4223 2.8793 1.6130 2.6436 1.9421 2.3121 2.9172 2.1423 3.2290 1.8022 1.6790 1.5232 1.5207 2.1362 2.1168 2.0174 1.6258 1.7542 1.4541 1.6552 1.7605 2.3323 2.0878 1.3784 1.6937 1.4582 1.5720 3.0462 1.5539 2.2308 1.6432 1.6684 1.8205 1.9754 1.6481 2.7080 1.7519 3.0433 1.4278 1.7767 6.1854 3.1190 1.1113 1.2952 2.4560 3.7002 6.9205 8.3471 5.7367 8.5518 6.3855 7.9469 9.2069 1.0368 1.0857 1.0817 1.0838 1.0969 1.0892 1.0970 1.0907 1.0899 1.0902 1.0882 1.0927 1.1088 1.0926 1.0639 1.0649 1.0647 1.0662 0.0037 0.0045 0.0049 0.0103 0.0133 0.0115 0.0321 0.0512 0.0516 0.0686 0.1266 0.0832 0.0229 0.0703 0.1710 0.1850 0.2005 0.2024 0.1477 0.2942 0.2769 0.1704 0.2126 0.2689 0.2202 0.4149 0.1478 0.0968 0.1153 0.5116 0.6369 0.7710 0.5449 0.6507 0.8833 0.8052 0.6115 0.9662 0.9040 1.2503 0.7942 1.0255 0.8775 0.8368 0.9732 0.5270 0.8605 0.8951 1.0448 0.9269 1.7866 1.0103 1.5350 0.9645 0.9154 1.2010 2.6559 0.7892 1.0478 1.4969 1.5950 1.2263 0.8370 1.4136 0.7277 1.5041 0.8808 1.4493 1.0816 1.3039 1.7126 1.3093 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