Gaussian 09 GINC-KIMIK2027 CBGUSER 000168338 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.20979999999975 0 1 AuxInfo=1/0/N:21,17,20,25,15,27,19,26,24,18,22,13,12,9,11,23,16,14,8,10,6,5,3,7,4,1,2/CRV:3.3,4.3,6.3,8.3,9.3,10.3,16.3,17.3,21.1,22.1/rA:47OOOOO1O1OCCCCCCCCC3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s1s10;s1s11;s2s9s12;s9;s8;s2s5s10;s8;s14;s14;s15s18;s14;s4s19;s4s6s18;s22;s24;s7s24;s7s25;s9;s11;s12;s13;s15;s15;s17;s17;s17;s19;s19;s20;s21;s21;s21;s3;s22;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25444.inp" -scrdir="/scratch/" chk=000168338.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000168338 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 17 17 17 18 18 19 19 19 20 21 21 21 22 22 24 24 25 25 26 27 11 12 13 16 10 43 22 23 16 23 26 27 9 10 15 17 13 14 28 11 16 12 29 13 30 31 18 19 21 20 32 33 34 35 36 20 23 22 37 38 39 40 41 42 24 44 25 26 27 45 46 47 1.4188 1.4228 1.4655 1.3793 1.4113 0.9711 1.4556 1.3586 1.2231 1.2251 1.3588 1.3588 1.5856 1.5794 1.5513 1.5662 1.5578 1.581 1.0999 1.5138 1.5423 1.5026 1.0803 1.5064 1.0792 1.094 1.5131 1.5597 1.5471 1.5015 1.0978 1.0929 1.093 1.0952 1.0949 1.343 1.4767 1.5338 1.0996 1.0967 1.0861 1.0928 1.0986 1.0944 1.5118 1.0988 1.4102 1.3705 1.3755 1.0807 1.0805 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 13 10 22 26 9 9 9 10 10 15 8 8 8 13 13 14 3 3 3 8 8 11 1 1 10 10 12 1 1 11 11 13 2 2 2 9 9 12 9 9 9 18 18 19 8 8 8 20 20 32 2 2 5 8 8 8 34 34 35 14 14 20 14 14 14 22 22 37 15 15 18 14 14 14 40 40 41 4 4 4 19 19 24 4 4 6 22 22 25 24 24 27 7 7 24 7 7 25 2 3 4 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 16 43 23 27 10 15 17 15 17 17 13 14 28 14 28 28 8 11 16 11 16 16 10 29 12 29 29 13 30 13 30 30 9 12 31 12 31 31 18 19 21 19 21 21 20 32 33 32 33 33 5 10 10 34 35 36 35 36 36 20 23 23 22 37 38 37 38 38 18 39 39 40 41 42 41 42 42 19 24 44 24 44 44 6 18 18 25 26 26 27 45 45 24 46 46 25 47 47 114.9049 108.6643 122.2092 106.6184 107.6661 112.7288 108.4944 113.1746 109.0911 105.5531 108.4004 117.577 104.0795 117.3191 103.1179 104.2985 112.4767 108.441 111.3654 113.7694 106.3001 104.1949 119.2533 120.3218 110.4663 116.2193 118.5256 119.692 120.4433 110.4297 118.9868 115.708 105.4729 105.4549 107.2888 115.3147 111.591 111.0525 110.6983 109.0492 114.1278 110.2272 106.3247 106.2874 111.6547 109.4936 113.2903 108.5574 108.316 105.2436 123.5482 111.2488 125.2022 111.5745 111.596 112.3183 106.7352 106.7407 107.5582 122.4151 120.3404 117.2194 114.1163 108.9475 111.3249 105.9789 110.9114 104.9924 121.2827 117.1537 121.5451 112.5864 111.0613 111.9635 105.2199 109.0708 106.551 108.6757 114.4701 104.2486 116.4882 106.5778 105.2879 122.1972 114.8771 122.9218 126.7681 126.5523 106.6796 105.8505 128.0522 126.0973 110.2833 115.3624 134.3543 110.5682 115.6344 133.7974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D159 D160 D161 D162 D163 D164 16 16 16 13 13 43 43 43 23 23 23 22 22 27 27 26 26 10 10 10 15 15 15 17 17 17 9 9 9 15 15 15 17 17 17 9 9 9 10 10 10 17 17 17 9 9 9 10 10 10 15 15 15 8 8 8 14 14 14 28 28 28 8 8 8 13 13 13 28 28 28 3 3 3 8 8 8 16 16 16 3 3 8 8 11 11 10 10 29 29 1 1 1 11 11 11 30 30 30 9 9 19 19 21 21 9 9 9 18 18 18 21 21 21 9 9 9 18 18 18 19 19 19 8 8 32 32 33 33 14 14 23 23 14 14 20 20 14 14 14 37 37 37 38 38 38 4 4 19 19 44 44 22 22 26 26 22 22 25 25 24 24 45 45 2 2 2 2 2 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 13 13 13 16 16 10 10 10 22 22 22 23 23 26 26 27 27 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 20 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 9 12 31 5 10 8 11 16 19 24 44 6 18 24 46 25 47 13 14 28 13 14 28 13 14 28 3 11 16 3 11 16 3 11 16 20 32 33 20 32 33 20 32 33 34 35 36 34 35 36 34 35 36 2 12 31 2 12 31 2 12 31 18 19 21 18 19 21 18 19 21 1 12 29 1 12 29 1 12 29 2 5 2 5 2 5 13 30 13 30 2 9 31 2 9 31 2 9 31 20 23 20 23 20 23 22 37 38 22 37 38 22 37 38 40 41 42 40 41 42 40 41 42 18 39 18 39 18 39 15 39 15 39 4 6 4 6 4 24 44 4 24 44 4 24 44 25 26 25 26 25 26 27 45 27 45 7 46 7 46 7 47 7 47 63.0635 -59.4058 -177.8556 179.1229 -0.5769 -64.442 168.8481 54.7679 45.0074 -87.144 158.3712 178.2889 -1.0205 -0.0119 -179.9886 0.0061 -179.9467 2.7438 138.7497 -106.5264 -122.7912 13.2147 127.9386 120.6796 -103.3145 11.4094 177.9529 -58.2483 55.8284 -56.7778 67.021 -178.9023 60.4031 -175.7981 -61.7214 -44.7048 -164.9558 77.9126 -167.1993 72.5497 -44.5819 73.5622 -46.6887 -163.8204 61.68 -179.0095 -58.1311 178.7055 -61.984 58.8945 -59.3837 59.9268 -179.1948 -61.3088 54.5917 -177.4882 162.5563 -81.5432 46.3769 48.6148 164.5154 -67.5645 25.3982 146.8294 -94.5007 157.5122 -81.0566 37.6133 -89.2051 32.226 150.8959 119.3287 -176.4864 -37.7234 -6.6306 57.5543 -163.6827 -121.9549 -57.7701 80.9929 176.5342 -3.1595 -60.6386 119.6677 59.8342 -119.8596 0.502 137.8558 -137.1944 0.1594 121.9513 6.0405 -122.1481 58.0261 -57.8846 173.9267 -80.8488 163.2405 35.0518 -36.5438 145.3301 -157.2776 24.5963 87.9279 -90.1983 -100.7109 141.0879 25.7703 21.0063 -97.195 147.4875 135.8244 17.6232 -97.6944 66.9885 -175.3092 -56.3326 -55.3375 62.3648 -178.6587 -172.7833 -55.081 63.8955 39.0535 -139.4075 159.852 -18.609 -86.3651 95.174 4.0502 -177.5566 -177.7684 0.6248 -37.107 143.5892 144.6718 -34.632 -53.8693 77.1992 -165.6897 66.0141 -162.9173 -45.8063 179.4344 -49.4971 67.614 -174.0346 5.9914 57.6594 -122.3146 -60.16 119.8659 -179.987 -0.0115 -0.0088 179.9667 179.9913 -0.0382 0.013 179.9835 0.0017 179.9427 -179.9744 -0.0334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 20503 NPrTT= 105738 LenC2= 18490 LenP2D= 59429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 8.80D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00264 0.00362 0.00455 0.00562 0.00753 0.00964 0.00990 0.01258 0.01316 0.01350 0.01616 0.01667 0.01719 0.02078 0.02162 0.02302 0.02365 0.02375 0.02399 0.02675 0.02912 0.03427 0.03570 0.03716 0.03963 0.04189 0.04210 0.04390 0.04593 0.04884 0.05176 0.05266 0.05304 0.05346 0.05387 0.05532 0.05563 0.05625 0.05933 0.06081 0.06191 0.06735 0.07088 0.07700 0.07917 0.08051 0.08369 0.08485 0.08563 0.08894 0.09481 0.10203 0.10465 0.10902 0.11530 0.12220 0.13730 0.14160 0.15361 0.15573 0.15673 0.15881 0.15968 0.15997 0.16001 0.16002 0.16022 0.16031 0.16048 0.16165 0.16380 0.17640 0.18126 0.18963 0.20520 0.21313 0.21789 0.22876 0.23102 0.23433 0.23821 0.24560 0.24644 0.24917 0.25318 0.25962 0.26355 0.26392 0.26597 0.27215 0.27782 0.27923 0.28723 0.29173 0.29604 0.30683 0.30826 0.31175 0.31463 0.32972 0.33707 0.33766 0.33798 0.33863 0.33920 0.34010 0.34095 0.34227 0.34301 0.34341 0.34415 0.34490 0.34772 0.35140 0.35266 0.35868 0.35943 0.35953 0.35998 0.36118 0.36288 0.36960 0.42897 0.43541 0.44424 0.44664 0.48734 0.50953 0.52334 0.52742 0.52826 0.53865 0.89123 0.93352 RFO step: Lambda=-1.29954601D-07. 1 2 0.00054037 0.00000020 0.00000020 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 D159 D160 D161 D162 D163 D164 2.83382 2.84869 2.90621 2.63866 2.72866 1.88577 2.82405 2.67930 2.35626 2.36098 2.65859 2.65506 2.99846 2.99891 2.95048 2.93933 2.93168 2.99597 2.09081 2.90966 2.93961 2.83156 2.06828 2.89645 2.06718 2.07904 2.90506 2.96674 2.95412 2.85120 2.08529 2.08789 2.08417 2.08546 2.08889 2.57970 2.82074 2.91468 2.08788 2.09106 2.07294 2.07515 2.08816 2.09291 2.85876 2.08976 2.74914 2.61609 2.61266 2.05819 2.05115 2.05207 1.94554 1.87999 2.05340 1.85921 1.87470 1.97155 1.90808 1.95175 1.87925 1.87633 1.91388 2.05806 1.83084 2.01074 1.80000 1.81815 1.96349 1.92842 1.92248 1.98377 1.85553 1.80115 2.06874 2.01864 1.94214 2.02844 2.15412 2.05921 2.00190 1.92460 2.13578 2.06931 1.83701 1.81172 1.79915 2.04215 1.97038 1.97159 1.90400 1.90765 1.99847 1.93340 1.85644 1.86336 1.91190 1.90433 1.92728 1.93525 1.91601 1.86879 2.13794 1.98678 2.15846 1.91988 1.92661 1.95957 1.89105 1.87340 1.89127 2.11623 2.10751 2.05727 1.99323 1.90474 1.93159 1.85674 1.90888 1.86277 2.12800 2.08602 2.06846 1.95661 1.90414 1.94221 1.89322 1.89096 1.87429 1.90628 1.92809 1.78664 2.03207 1.89580 1.89865 2.05502 2.03743 2.19058 2.20757 2.21451 1.85850 1.86865 2.21912 2.19531 1.92115 2.02765 2.33421 1.91717 2.02135 2.34466 1.07112 -1.08404 3.13956 -3.11017 0.02871 -1.92276 2.12275 0.14398 0.90214 -1.35447 2.90929 2.95563 -0.16822 0.01218 -3.11203 -0.00600 3.13836 0.09820 2.44592 -1.82452 -2.06225 0.28548 2.29823 2.13257 -1.80289 0.20986 3.04673 -1.02818 0.94106 -1.06397 1.14430 3.11354 0.99351 -3.08140 -1.11216 -0.83759 -2.95908 1.27464 -2.95500 1.20670 -0.84276 1.26896 -0.85253 -2.90199 1.10544 -3.09179 -0.97952 3.13693 -1.06030 1.05197 -1.04066 1.04529 -3.12562 -1.11288 0.88757 -3.06254 2.79907 -1.48366 0.84942 0.83016 2.83061 -1.11950 0.45232 2.56869 -1.62535 2.75759 -1.40923 0.67992 -1.56732 0.54905 2.63819 2.05476 -3.06056 -0.47250 -0.17180 0.99606 -2.69907 -2.17358 -1.00573 1.58234 3.07908 -0.06526 -1.07220 2.06665 1.02007 -2.12427 -0.00457 2.55912 -2.54569 0.01799 2.20226 0.18776 -2.14479 1.05395 -0.96055 2.99009 -1.53457 2.73412 0.40157 -0.70588 2.50810 -2.80650 0.40749 1.45818 -1.61102 -1.74903 2.45897 0.41407 0.34941 -1.72577 2.51251 2.36362 0.28843 -1.75647 1.01422 3.11160 -1.10665 -1.08999 1.00738 3.07232 3.12794 -1.05787 1.00707 0.67642 -2.42429 2.77920 -0.32152 -1.44262 1.73985 0.13598 -3.04609 -3.07599 0.02513 -0.53134 2.62953 2.68025 -0.44205 -0.98246 1.21557 -2.91812 1.11971 -2.96544 -0.81595 3.12549 -0.95966 1.18983 3.10775 -0.12189 0.92070 -2.30894 -1.22731 1.82624 3.07754 -0.04908 0.00936 -3.11725 -3.08112 0.03888 -0.01333 3.10667 -0.00201 3.13610 3.12487 -0.02021 0.00000 0.00000 -0.00002 0.00001 0.00006 0.00004 -0.00002 0.00001 0.00002 -0.00004 -0.00003 -0.00003 0.00002 0.00004 -0.00001 -0.00002 0.00005 0.00004 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00003 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00006 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00004 0.00009 0.00007 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00002 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-0.00002 -0.00002 0.00003 -0.00005 -0.00001 0.00004 0.00005 -0.00004 0.00002 -0.00005 0.00001 0.00008 -0.00010 -0.00003 -0.00009 -0.00001 0.00014 -0.00001 0.00001 -0.00003 0.00002 0.00002 0.00012 -0.00005 -0.00008 -0.00006 0.00016 -0.00010 0.00006 -0.00012 0.00006 0.00000 -0.00001 0.00005 -0.00004 0.00004 -0.00003 -0.00004 -0.00001 -0.00004 0.00014 0.00000 -0.00007 -0.00002 -0.00005 0.00006 0.00003 0.00001 -0.00003 -0.00005 -0.00003 0.00007 0.00007 -0.00007 0.00000 0.00009 -0.00008 0.00000 0.00014 0.00004 -0.00001 -0.00074 -0.00011 -0.00158 -0.00177 -0.00179 -0.00025 -0.00039 -0.00028 -0.00024 0.00016 -0.00021 -0.00007 -0.00036 0.00001 -0.00015 0.00004 0.00001 -0.00029 -0.00009 -0.00012 -0.00015 0.00004 0.00001 -0.00007 0.00016 0.00009 0.00003 0.00026 0.00019 -0.00008 0.00015 0.00008 0.00011 0.00015 0.00016 -0.00001 0.00002 0.00003 0.00004 0.00008 0.00009 0.00057 0.00067 0.00061 0.00061 0.00071 0.00065 0.00062 0.00072 0.00066 0.00004 0.00008 0.00021 -0.00008 -0.00003 0.00010 -0.00010 -0.00006 0.00007 0.00006 0.00006 0.00001 0.00016 0.00017 0.00011 0.00013 0.00013 0.00008 0.00007 0.00009 -0.00008 -0.00005 -0.00003 -0.00019 0.00007 0.00009 -0.00007 0.00021 0.00084 0.00004 0.00067 0.00006 0.00070 -0.00010 -0.00020 0.00005 -0.00006 0.00007 0.00005 -0.00001 0.00008 0.00006 0.00000 0.00019 0.00017 0.00011 0.00006 0.00000 0.00002 -0.00004 0.00007 0.00002 0.00000 0.00004 0.00024 0.00004 0.00007 0.00027 0.00004 0.00007 0.00027 -0.00045 -0.00051 -0.00053 -0.00049 -0.00056 -0.00057 -0.00046 -0.00052 -0.00054 0.00000 -0.00005 0.00002 -0.00004 -0.00006 -0.00011 -0.00007 -0.00002 -0.00002 0.00003 -0.00006 0.00037 -0.00011 0.00032 0.00012 0.00018 0.00019 0.00009 0.00015 0.00016 0.00002 0.00008 0.00009 0.00032 0.00062 0.00027 0.00058 0.00023 0.00053 -0.00062 0.00002 -0.00087 -0.00023 0.00041 0.00023 0.00067 0.00049 0.00076 0.00030 0.00013 -0.00034 2.83384 2.84871 2.90621 2.63862 2.72877 1.88584 2.82402 2.67931 2.35628 2.36092 2.65853 2.65500 2.99849 2.99901 2.95042 2.93929 2.93180 2.99604 2.09083 2.90967 2.93958 2.83164 2.06832 2.89645 2.06723 2.07906 2.90497 2.96675 2.95415 2.85126 2.08533 2.08792 2.08418 2.08546 2.08893 2.57972 2.82085 2.91468 2.08793 2.09109 2.07296 2.07518 2.08821 2.09292 2.85881 2.08977 2.74906 2.61622 2.61277 2.05821 2.05114 2.05207 1.94549 1.87998 2.05354 1.85914 1.87475 1.97157 1.90808 1.95182 1.87923 1.87622 1.91383 2.05806 1.83078 2.01090 1.79990 1.81816 1.96343 1.92858 1.92244 1.98386 1.85542 1.80111 2.06891 2.01858 1.94214 2.02843 2.15403 2.05928 2.00190 1.92457 2.13576 2.06930 1.83698 1.81172 1.79905 2.04225 1.97029 1.97166 1.90402 1.90768 1.99845 1.93338 1.85648 1.86330 1.91189 1.90437 1.92733 1.93520 1.91603 1.86874 2.13796 1.98686 2.15837 1.91985 1.92652 1.95956 1.89119 1.87339 1.89128 2.11620 2.10752 2.05729 1.99334 1.90468 1.93151 1.85668 1.90904 1.86268 2.12806 2.08590 2.06852 1.95661 1.90413 1.94226 1.89318 1.89100 1.87426 1.90624 1.92808 1.78659 2.03221 1.89579 1.89858 2.05500 2.03739 2.19064 2.20760 2.21453 1.85848 1.86860 2.21909 2.19538 1.92122 2.02757 2.33422 1.91726 2.02126 2.34466 1.07126 -1.08400 3.13955 -3.11091 0.02860 -1.92434 2.12099 0.14219 0.90189 -1.35486 2.90900 2.95540 -0.16806 0.01197 -3.11210 -0.00636 3.13837 0.09805 2.44596 -1.82450 -2.06253 0.28538 2.29810 2.13242 -1.80285 0.20987 3.04666 -1.02802 0.94115 -1.06394 1.14456 3.11373 0.99343 -3.08125 -1.11208 -0.83748 -2.95893 1.27480 -2.95501 1.20672 -0.84273 1.26900 -0.85245 -2.90190 1.10602 -3.09111 -0.97891 3.13754 -1.05959 1.05261 -1.04004 1.04601 -3.12496 -1.11285 0.88765 -3.06233 2.79900 -1.48369 0.84952 0.83005 2.83055 -1.11943 0.45238 2.56876 -1.62534 2.75774 -1.40906 0.68003 -1.56720 0.54918 2.63827 2.05483 -3.06047 -0.47258 -0.17185 0.99603 -2.69926 -2.17352 -1.00564 1.58226 3.07928 -0.06442 -1.07216 2.06732 1.02014 -2.12357 -0.00467 2.55891 -2.54565 0.01794 2.20232 0.18780 -2.14480 1.05403 -0.96049 2.99009 -1.53438 2.73428 0.40168 -0.70582 2.50811 -2.80648 0.40745 1.45825 -1.61101 -1.74903 2.45901 0.41430 0.34945 -1.72570 2.51278 2.36365 0.28850 -1.75620 1.01377 3.11109 -1.10718 -1.09048 1.00683 3.07175 3.12748 -1.05839 1.00653 0.67643 -2.42434 2.77922 -0.32156 -1.44268 1.73973 0.13591 -3.04612 -3.07600 0.02516 -0.53140 2.62990 2.68014 -0.44174 -0.98234 1.21576 -2.91793 1.11980 -2.96530 -0.81579 3.12551 -0.95958 1.18992 3.10807 -0.12127 0.92098 -2.30836 -1.22708 1.82677 3.07691 -0.04905 0.00849 -3.11748 -3.08071 0.03911 -0.01266 3.10716 -0.00125 3.13639 3.12499 -0.02055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000014 0.004417 0.000540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.939343e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 17 17 17 18 18 19 19 19 20 21 21 21 22 22 24 24 25 25 26 27 11 12 13 16 10 43 22 23 16 23 26 27 9 10 15 17 13 14 28 11 16 12 29 13 30 31 18 19 21 20 32 33 34 35 36 20 23 22 37 38 39 40 41 42 24 44 25 26 27 45 46 47 1.4996 1.5075 1.5379 1.3963 1.4439 0.9979 1.4944 1.4178 1.2469 1.2494 1.4069 1.405 1.5867 1.587 1.5613 1.5554 1.5514 1.5854 1.1064 1.5397 1.5556 1.4984 1.0945 1.5327 1.0939 1.1002 1.5373 1.5699 1.5633 1.5088 1.1035 1.1049 1.1029 1.1036 1.1054 1.3651 1.4927 1.5424 1.1049 1.1065 1.097 1.0981 1.105 1.1075 1.5128 1.1059 1.4548 1.3844 1.3826 1.0891 1.0854 1.0859 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 13 10 22 26 9 9 9 10 10 15 8 8 8 13 13 14 3 3 3 8 8 11 1 1 10 10 12 1 1 11 11 13 2 2 2 9 9 12 9 9 9 18 18 19 8 8 8 20 20 32 2 2 5 8 8 8 34 34 35 14 14 20 14 14 14 22 22 37 15 15 18 14 14 14 40 40 41 4 4 4 19 19 24 4 4 6 22 22 25 24 24 27 7 7 24 7 7 25 2 3 4 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 16 43 23 27 10 15 17 15 17 17 13 14 28 14 28 28 8 11 16 11 16 16 10 29 12 29 29 13 30 13 30 30 9 12 31 12 31 31 18 19 21 19 21 21 20 32 33 32 33 33 5 10 10 34 35 36 35 36 36 20 23 23 22 37 38 37 38 38 18 39 39 40 41 42 41 42 42 19 24 44 24 44 44 6 18 18 25 26 26 27 45 45 24 46 46 25 47 47 111.4712 107.7155 117.6514 106.5249 107.4126 112.9617 109.325 111.8268 107.6734 107.5057 109.6575 117.9181 104.8995 115.207 103.1321 104.1721 112.4999 110.4905 110.1499 113.6618 106.3142 103.1982 118.53 115.6596 111.2762 116.221 123.4217 117.9838 114.7002 110.2716 122.3714 118.5627 105.2532 103.8037 103.0835 117.0065 112.8942 112.9637 109.0909 109.3 114.5037 110.7758 106.3663 106.7625 109.5436 109.11 110.4252 110.8815 109.7793 107.0735 122.495 113.8341 123.6707 110.0011 110.3868 112.2751 108.3492 107.338 108.3618 121.2511 120.7512 117.8729 114.2035 109.1334 110.6719 106.3832 109.371 106.7291 121.9253 119.5202 118.5143 112.1057 109.0993 111.2807 108.4736 108.3439 107.389 109.2216 110.4712 102.3668 116.429 108.6211 108.7846 117.744 116.7363 125.5109 126.4844 126.8823 106.4844 107.0656 127.1462 125.7822 110.0738 116.1755 133.7406 109.8458 115.8147 134.3393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D158 D159 D160 D161 D162 D163 16 16 16 13 13 43 43 43 23 23 23 22 22 27 27 26 26 10 10 10 15 15 15 17 17 17 9 9 9 15 15 15 17 17 17 9 9 9 10 10 10 17 17 17 9 9 9 10 10 10 15 15 15 8 8 8 14 14 14 28 28 28 8 8 8 13 13 13 28 28 28 3 3 3 8 8 8 16 16 16 3 3 8 8 11 11 10 10 29 29 1 1 1 11 11 11 30 30 30 9 9 19 19 21 21 9 9 9 18 18 18 21 21 21 9 9 9 18 18 18 19 19 19 8 8 32 32 33 33 14 14 23 23 14 14 20 20 14 14 14 37 37 37 38 38 38 4 4 19 19 44 44 22 22 26 26 22 22 25 25 24 24 45 2 2 2 2 2 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 13 13 13 16 16 10 10 10 22 22 22 23 23 26 26 27 27 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 20 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 9 12 31 5 10 8 11 16 19 24 44 6 18 24 46 25 47 13 14 28 13 14 28 13 14 28 3 11 16 3 11 16 3 11 16 20 32 33 20 32 33 20 32 33 34 35 36 34 35 36 34 35 36 2 12 31 2 12 31 2 12 31 18 19 21 18 19 21 18 19 21 1 12 29 1 12 29 1 12 29 2 5 2 5 2 5 13 30 13 30 2 9 31 2 9 31 2 9 31 20 23 20 23 20 23 22 37 38 22 37 38 22 37 38 40 41 42 40 41 42 40 41 42 18 39 18 39 18 39 15 39 15 39 4 6 4 6 4 24 44 4 24 44 4 24 44 25 26 25 26 25 26 27 45 27 45 7 46 7 46 7 47 7 61.3705 -62.111 179.8835 -178.1996 1.645 -110.166 121.6248 8.2493 51.6886 -77.6054 166.6899 169.3454 -9.6383 0.6981 -178.3061 -0.3439 179.8149 5.6262 140.1409 -104.537 -118.1581 16.3566 131.6787 122.1872 -103.2981 12.024 174.565 -58.9104 53.9187 -60.9608 65.5638 178.3928 56.9241 -176.5513 -63.7223 -47.9906 -169.5429 73.0316 -169.3089 69.1388 -48.2868 72.706 -48.8463 -166.2719 63.3373 -177.1464 -56.1224 179.7328 -60.7508 60.2732 -59.6254 59.8909 -179.0851 -63.7636 50.8539 -175.4704 160.375 -85.0075 48.6682 47.5644 162.1819 -64.1424 25.9161 147.1753 -93.1256 157.998 -80.7428 38.9563 -89.801 31.4582 151.1573 117.7293 -175.3573 -27.0722 -9.8436 57.0698 -154.6451 -124.5372 -57.6238 90.6613 176.4181 -3.7393 -61.4324 118.4102 58.4459 -121.7115 -0.262 146.6265 -145.8575 1.0309 126.18 10.7577 -122.8872 60.3866 -55.0357 171.3193 -87.9242 156.6534 23.0085 -40.4439 143.7038 -160.8004 23.3473 83.5475 -92.3048 -100.212 140.8887 23.7244 20.0199 -98.8793 143.9563 135.4253 16.526 -100.6384 58.1108 178.2814 -63.4061 -62.4519 57.7188 176.0312 179.2178 -60.6116 57.7009 38.7563 -138.9018 159.2364 -18.4218 -82.6559 99.6859 7.7909 -174.5282 -176.2412 1.4397 -30.4438 150.6612 153.5672 -25.3278 -56.2909 69.6472 -167.196 64.1545 -169.9074 -46.7507 179.0774 -54.9845 68.1722 178.061 -6.9839 52.7524 -132.2925 -70.3195 104.6356 176.3298 -2.812 0.5364 -178.6054 -176.5354 2.2276 -0.7639 177.9991 -0.1152 179.685 179.0416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1.494423 7.004298 3.619954 3.755529 4.615254 3.520931 5.985168 6.512374 5.828096 4.594164 2.613253 4.992485 6.085993 4.715681 2.791854 1.542381 4.048949 3.776059 0.000000 5.543203 6.286381 6.703073 1.417823 7.555945 1.249374 4.637666 4.321875 3.864604 5.848012 6.302174 5.983973 5.224877 2.633993 3.864896 6.553109 4.613080 1.492671 2.916719 2.448855 3.400462 2.492023 0.000000 6.414330 5.205788 6.697425 2.470457 6.387528 4.199724 2.287519 4.364945 3.578617 5.729222 6.582833 6.131940 4.774296 3.272934 4.964257 5.675138 3.974969 3.252584 2.597020 4.181046 4.732143 1.512788 3.164208 0.000000 6.701103 4.668797 6.600474 3.874825 5.713014 5.600027 2.281315 4.543123 3.747094 5.633665 6.585300 6.127116 4.643901 3.971379 5.524337 5.196617 3.969453 4.301576 3.272632 5.090182 5.447759 2.649925 4.522071 1.454783 0.000000 7.100773 6.067930 6.894731 2.885206 6.851743 4.035969 1.406868 4.728782 4.374435 6.170734 7.206457 7.003411 5.740545 4.131154 5.112200 6.263770 3.995582 3.609269 3.791299 4.220653 5.604377 2.592077 3.311224 1.384374 2.275045 0.000000 7.489040 5.338196 6.737331 4.704427 5.846410 6.125858 1.404996 4.972004 4.578598 6.021777 7.198514 6.986066 5.562470 4.983441 5.926745 5.572637 3.978279 5.024431 4.525454 5.549256 6.526476 3.748677 5.206432 2.282187 1.382561 2.253382 0.000000 4.017966 2.465225 4.331409 4.109606 3.894091 5.201332 4.080054 2.155135 1.106408 3.122991 3.887171 3.474369 2.100207 2.143960 3.377282 2.962589 2.433189 2.969122 2.505182 3.495383 3.481474 3.130277 4.038855 2.840585 2.721544 3.701612 3.552030 0.000000 2.206378 3.563065 2.612108 8.089384 3.704227 8.093919 8.533105 3.568326 4.129163 2.248960 1.094484 2.291218 3.464792 5.188981 3.999317 2.991517 4.763390 5.841175 6.448400 5.372005 5.054681 7.606843 7.326773 7.651048 7.600670 8.235791 8.151409 4.930922 0.000000 2.201639 2.986477 4.649032 7.236070 4.591957 7.800268 8.424467 4.133148 3.590393 3.480024 2.279690 1.093902 2.269185 4.286713 4.809422 3.560351 5.492703 5.505477 5.100789 5.672522 3.818174 6.542744 6.833382 6.956335 6.891620 7.924994 7.826171 4.352743 2.686990 0.000000 3.374598 2.083638 5.116628 5.442153 4.383119 6.617586 6.428541 3.548989 2.223774 3.679617 3.460184 2.208049 1.100179 2.865554 4.605118 3.301941 4.527431 4.339178 3.058133 4.978633 3.128493 4.422094 5.447725 4.784776 4.596459 5.934682 5.690668 2.492365 4.362459 2.516493 0.000000 3.700795 5.030189 2.821626 5.730550 5.011413 4.944537 5.982493 2.187125 3.560542 2.911483 3.677591 4.557632 4.570076 4.028481 1.103488 4.292728 2.639359 3.394814 5.460846 2.163565 4.595795 5.849916 4.587969 5.631472 6.138970 5.549689 6.319707 4.173064 4.284543 5.599412 5.558226 0.000000 2.182939 4.576709 3.272753 5.454431 5.217226 4.831814 6.716291 2.205104 2.984541 2.765586 2.773494 3.342364 3.681842 3.183755 1.104863 4.197977 3.476735 2.983146 4.751764 2.150671 3.206106 5.537086 4.340026 5.743413 6.318660 6.036800 6.859896 3.950521 3.487564 4.284520 4.579647 1.776041 0.000000 5.028387 4.309613 3.961074 4.366172 4.493873 4.592750 3.141926 2.192998 2.822031 3.510556 4.785339 5.101241 4.195805 3.446758 2.738922 3.933851 1.102896 2.982336 4.179588 2.705082 4.827346 4.041170 3.842208 3.206669 3.466036 3.004536 3.415104 2.545837 5.683088 6.164291 4.909423 2.926532 3.801789 0.000000 4.881115 4.293306 2.591730 6.046258 3.639438 5.954500 4.609515 2.198443 3.532985 2.773492 4.236269 5.037185 4.519103 4.566330 2.747290 3.370913 1.103576 4.233680 5.582238 3.496198 5.677864 5.722468 5.329903 4.935537 4.939618 4.739755 4.737818 3.520285 4.872846 6.095309 5.465170 2.408164 3.692763 1.789018 0.000000 4.937754 3.116175 3.289576 5.609625 2.873522 6.198837 3.839851 2.223667 2.797922 2.798523 4.229269 4.581664 3.620125 4.062839 3.504689 2.582886 1.105392 4.217830 4.687398 4.042700 5.365063 4.868914 5.285563 3.959747 3.550370 4.111381 3.475494 2.313245 5.019471 5.557426 4.366873 3.691376 4.369762 1.779016 1.791183 0.000000 5.118889 5.177707 7.233407 2.704529 7.200404 4.313172 5.752414 4.838327 3.432863 5.920359 5.924670 4.890390 3.951357 2.196010 5.135728 6.089571 5.553820 3.123458 1.104860 4.430417 2.452060 2.135645 3.230733 3.489083 4.232337 4.649142 5.519517 3.538034 6.970097 5.342635 3.497875 6.190197 5.257246 5.206317 6.578908 5.759411 0.000000 4.918243 3.800820 6.384281 3.434155 5.808158 5.194347 4.903935 4.109241 2.578249 5.034348 5.280603 4.278048 2.948242 2.217120 4.925746 4.820442 4.609260 3.438526 1.106539 4.569087 3.114382 2.176129 3.956682 2.823560 2.976210 4.155688 4.313052 2.259094 6.332879 4.794693 2.434711 5.916666 5.231066 4.425952 5.703573 4.514433 1.774534 0.000000 4.849450 6.234239 5.148854 3.950614 6.824127 2.582966 5.321507 3.435982 4.000100 4.797233 5.395380 5.714864 5.385570 3.520592 2.260696 5.947187 3.700503 2.120512 4.664941 1.096950 4.138603 4.626492 2.611105 4.692135 5.719239 4.436812 6.015189 4.466514 6.223119 6.715032 6.068759 2.464359 2.863181 3.182921 3.910550 4.734207 5.212653 5.492559 0.000000 2.219374 4.699835 5.157240 4.638966 6.258390 4.548287 7.155399 3.429096 2.916108 4.092763 3.553775 3.016889 3.248753 2.222979 3.016145 5.030433 4.830384 2.762090 3.500658 3.032356 1.098123 4.669502 3.858307 5.467483 6.167317 6.184812 7.123340 3.931772 4.409125 3.611829 3.611665 4.033038 2.421961 4.929766 5.478678 5.465942 3.540976 4.061390 3.895697 0.000000 3.923757 5.599146 6.653959 3.546230 7.421403 3.825416 6.940130 4.520606 3.584881 5.497476 5.157187 4.349448 4.103637 2.189800 4.196476 6.196316 5.645766 2.679727 2.731740 3.571286 1.105005 3.755240 3.116160 4.941586 5.861585 5.761497 6.964498 4.288579 6.087453 4.819715 4.062347 5.240193 3.916791 5.435650 6.453642 6.201972 2.311319 3.546291 4.279101 1.787710 0.000000 3.027875 4.309498 6.014496 4.595485 6.346824 5.296142 7.189226 4.127759 2.948235 4.692120 4.110894 2.950058 2.786505 2.219706 4.311519 5.113441 5.416818 3.468435 2.741077 4.242843 1.107522 4.211844 4.351932 5.196748 5.700887 6.240693 6.881028 3.708720 5.011488 3.220286 2.564890 5.400526 3.939657 5.506969 6.282833 5.745102 2.516546 2.999938 5.203514 1.788295 1.783013 0.000000 4.396668 3.731135 0.997905 8.045767 2.175351 8.060927 6.928303 3.091875 4.328980 1.989397 3.106466 4.316306 4.405331 5.738047 3.890233 2.345800 3.125733 5.951670 6.870232 5.243378 6.411255 7.502790 7.329521 6.927791 6.635029 7.098171 6.640003 4.584393 3.178003 5.124451 5.439125 3.616131 4.215694 4.203146 2.705823 3.177854 7.759675 6.719953 5.878619 5.992986 7.414674 6.680697 0.000000 6.910931 6.130835 8.135997 2.040610 7.822063 4.323794 4.261856 5.658445 4.455489 6.963050 7.426249 6.606855 5.337509 3.538699 6.081645 6.933334 5.738660 3.833442 2.165896 5.123901 4.497591 1.105854 3.330612 2.142157 3.018882 3.193236 4.150591 3.996837 8.517097 7.212585 4.969207 6.953883 6.579648 5.067893 6.760935 5.783015 2.360295 2.548213 5.660064 5.484864 4.339691 4.768587 8.491217 0.000000 6.624575 4.233169 6.745810 4.448210 5.510420 6.312555 3.330781 4.781946 3.761340 5.657554 6.463849 5.833098 4.302517 4.108898 5.927420 4.995544 4.423516 4.791633 3.259397 5.651156 5.448601 3.032449 5.150307 2.283902 1.089148 3.331152 2.204230 2.722843 7.453686 6.466536 4.059044 6.627966 6.601161 4.147978 5.441813 3.856565 4.137256 2.613309 6.411002 6.225367 5.935529 5.486509 6.739082 3.227505 0.000000 7.471324 6.883633 7.304407 2.806521 7.605978 3.445781 2.122417 5.164640 4.971455 6.684811 7.694042 7.574522 6.432741 4.523603 5.232779 6.984837 4.470604 3.654118 4.333801 4.138358 5.880880 3.072652 3.041981 2.274305 3.352302 1.085424 3.257120 4.477063 8.709719 8.527893 6.687188 5.578991 6.153194 3.387285 5.070701 4.796348 5.068219 4.901959 4.089929 6.384112 5.895490 6.649860 7.589326 3.663553 4.391948 0.000000 8.129395 5.635871 7.003043 5.790311 5.822183 7.158190 2.117068 5.553970 5.288836 6.407118 7.662023 7.530556 6.123157 5.898448 6.621243 5.776792 4.419981 5.993942 5.486750 6.407002 7.432388 4.804544 6.258689 3.360714 2.277994 3.255928 1.085909 4.234137 8.541734 8.343953 6.272930 6.914911 7.570492 4.026454 5.043316 3.724878 6.490801 5.147628 6.868135 7.986122 7.943535 7.727969 6.751360 5.153486 2.780446 4.183250 0.000000 0.3161196 0.1790648 0.1500754 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= 302 302 302 302 303 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= 20503 NPrTT= 105738 LenC2= 18485 LenP2D= 59332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 9.11D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 298 299 299 300 300 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1298.47233134368 -1298.33736206342 0.134969280266 -1298.74893999466 -0.411577931240 -1298.77702244263 -0.028082447974 -1298.93759203927 -0.160569596636 -1298.94400062905 -0.006408589782 -1298.94494538283 -0.000944753778 -1298.94515286214 -0.000207479308 -1298.94517908272 -0.000026220588 -1298.94503949660 0.000139586120 -1298.94504332856 -0.000003831953 -1298.94504044677 0.000002881785 -1298.94504599425 -0.000005547477 -1298.94504618348 -0.000000189231 -1298.94504619235 -0.000000008872 -1298.94504619305 -0.000000000699 -1298.94504619318 -0.000000000127 -1298.94504619316 0.000000000019 -1298.94504619 18 1.294697572886e+03 -8.597306825061e+03 3.222370425468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. 3.83207096e-01 5.32811535e-01 -1.36766457e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016057895 -0.064132659 0.014729890 0.000779536 0.026622867 -0.022913080 0.014722829 -0.012698496 0.011758966 -0.039100877 0.006262972 -0.009332713 0.009043375 0.026256152 0.004986903 -0.024277997 -0.023858502 0.020030990 -0.004400533 0.018485807 0.027086748 -0.012059242 -0.000352538 -0.001050417 -0.000126715 -0.000003378 0.004386981 -0.012139561 -0.002301001 0.002879456 0.010035502 0.031300676 -0.004887492 0.009033725 0.028499180 -0.013780123 -0.022742177 -0.017909163 0.004935203 0.006702206 0.003396385 -0.008941723 0.002076835 -0.000402827 0.006975489 -0.002911204 -0.021106589 0.004696615 0.007561251 -0.001331939 -0.005585612 -0.003585557 0.004933322 -0.002894774 0.001646299 -0.003064034 -0.002659807 0.015690326 0.002897399 0.008403222 0.001827345 -0.008597789 0.002756371 0.004136891 0.013922007 -0.014560022 0.034268222 0.008408148 -0.004034811 0.000274182 -0.039325249 0.006063470 0.006386734 0.017205843 -0.014599542 -0.008684027 -0.030828972 0.015974559 0.009340326 0.030126677 -0.018725421 -0.002638715 0.003437829 -0.002434829 0.010104112 -0.005580706 0.006863342 0.005702092 -0.009628002 -0.009126968 -0.001448560 0.005578593 -0.004526510 0.003291520 0.002395191 0.003918597 0.007229332 -0.004572308 -0.005879468 -0.005481718 -0.004055640 -0.000793268 0.002766858 -0.000136856 0.007506715 0.001231642 0.005943059 -0.004307146 -0.001322328 -0.003992147 -0.001279211 0.001908114 0.006331874 -0.001003933 -0.006221913 -0.004086107 0.002937464 0.006114783 0.001091092 0.002324899 -0.006552104 -0.000244514 -0.000787575 0.004575373 0.001454082 -0.006219696 -0.000975684 0.016149746 0.009717768 -0.005728590 -0.003292348 -0.002669056 0.001135958 0.001103832 -0.004850370 -0.002063167 -0.004392511 0.000644430 0.000933194 0.004091540 -0.001734508 0.064132659 0.013053268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1298.97854056058 -1298.97855455641 -0.000013995827 -1298.97855439518 0.000000161233 -1298.97855464156 -0.000000246382 -1298.97855466560 -0.000000024044 -1298.97855467430 -0.000000008698 -1298.97855467491 -0.000000000613 -1298.97855467496 -0.000000000048 -1298.97855467484 0.000000000123 -1298.97855467 9 1.293053463200e+03 -8.556233146106e+03 3.203112189751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.843705 -18.839022 -18.813641 -18.805314 -18.795355 -18.786140 -18.756272 -10.056743 -10.029496 -10.006046 -10.006025 -9.995374 -9.991848 -9.989886 -9.969216 -9.963767 -9.955206 -9.953161 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0.111819 0.114570 0.121597 0.125570 0.131174 0.132194 0.138364 0.140953 0.144925 0.148041 0.150013 0.155376 0.157310 0.162401 0.166921 0.173711 0.179578 0.180060 0.186205 0.195818 0.201704 0.205186 0.208420 0.213532 0.217881 0.219846 0.234763 0.239173 0.244074 0.251532 0.257192 0.260984 0.267887 0.272915 0.278966 0.281201 0.286618 0.290162 0.295115 0.300875 0.311344 0.318533 0.322301 0.328132 0.333263 0.335624 0.337631 0.340652 0.344592 0.353178 0.358453 0.362564 0.369634 0.377359 0.381516 0.382103 0.385447 0.392786 0.399821 0.414181 0.418443 0.427058 0.429161 0.430697 0.448534 0.449448 0.455644 0.464445 0.467456 0.472370 0.478551 0.491776 0.493320 0.503573 0.510714 0.522985 0.531471 0.534341 0.541898 0.550039 0.562795 0.569605 0.577125 0.581715 0.590888 0.610656 0.616192 0.631707 0.642300 0.654760 0.659997 0.672864 0.676705 0.692637 0.707812 0.716629 0.727751 0.735866 0.757980 0.761001 0.767787 0.782790 0.787412 0.800669 0.811399 0.832183 0.840679 0.850409 0.862284 0.867169 0.879645 0.888586 0.899753 0.909379 0.923363 0.931652 0.936051 0.944712 0.950781 0.958161 0.961885 0.981237 0.989342 1.003249 1.019138 1.021793 1.028007 1.029814 1.039419 1.074619 1.080068 1.090475 1.099469 1.110032 1.118571 1.122972 1.145896 1.159172 1.177696 1.184998 1.201957 1.214992 1.221962 1.243783 1.253282 1.265595 1.271277 1.294381 1.302351 1.345569 1.364922 1.371410 1.406818 1.446202 1.474092 1.493110 1.619853 1.660843 1.680277 1.700299 1.714842 1.762814 1.791348 1.859896 22.314057 22.346226 22.421713 22.452190 22.479996 22.522403 22.544609 22.552079 22.584469 22.597027 22.601411 22.620837 22.644123 22.668177 22.673610 22.694686 22.703541 22.723896 22.742561 22.758257 41.468120 41.474692 41.499412 41.519928 41.531725 41.570463 41.583900 29.116194 29.115141 29.117050 29.115302 29.116781 29.116754 29.116775 15.954530 15.955874 15.956586 15.958688 15.956025 15.955107 15.958680 15.956519 15.955534 15.958863 15.959198 15.955851 15.954205 15.952920 15.955284 15.954590 15.954458 15.955256 15.955087 15.954728 2.387784 2.497378 2.342493 2.476352 2.608513 2.673148 2.716063 1.443509 1.677270 1.698202 1.624551 1.711521 1.732118 1.743925 1.683608 1.445613 1.456289 1.583667 1.747748 1.718947 1.563056 1.618965 1.748200 1.546160 1.568109 1.505886 1.342881 1.383378 1.399565 1.533137 1.480333 1.386987 1.427174 1.596956 1.277106 1.390357 1.764591 1.535116 1.579626 1.463291 1.587110 1.600564 1.740428 1.350063 1.432120 1.787479 1.587769 1.738044 1.710446 1.449123 1.426911 1.410370 1.673210 1.421304 1.719472 1.693416 1.606506 1.838664 1.983087 1.668068 1.959808 1.874101 2.245531 2.258255 1.690137 2.341473 2.274458 2.132697 1.720535 2.266936 1.327098 1.920494 2.241377 1.811303 2.390863 1.634348 1.813682 2.233695 1.868869 2.166813 2.249237 1.501061 1.674669 1.390754 1.559209 1.483343 1.494659 1.842890 1.414167 1.513655 1.321722 1.420960 1.439482 1.434986 1.499045 1.439390 1.712502 1.377190 1.614627 1.815562 1.512817 1.618280 1.807010 1.381804 1.471871 1.854144 1.632388 1.517822 1.864133 1.829295 1.687851 1.525642 1.855538 1.483236 1.496338 1.428545 1.794379 1.649325 1.667266 1.228533 1.583079 1.320517 1.818435 1.840453 1.579817 1.757314 1.455418 1.719377 1.615401 1.990750 1.917645 1.752916 2.000741 2.046213 1.733677 1.867753 2.046599 2.014402 1.938997 2.040846 2.128287 1.774125 2.238941 2.382496 2.039145 2.293798 1.965837 2.040550 2.081461 1.976916 1.896600 1.959894 2.366857 2.088273 2.131809 2.230848 2.090833 2.469314 2.040376 2.496767 2.162165 2.350634 1.970090 2.081841 2.262029 2.257071 2.270059 2.204774 2.210516 2.010713 2.035991 2.085849 2.032546 2.236713 2.749997 2.096271 2.364762 2.218826 2.669526 2.309583 2.299630 2.183633 2.144996 2.197643 2.294291 2.341477 2.409589 2.250203 2.147168 2.325851 2.428189 2.529428 2.444686 2.667296 2.612309 2.651738 2.666910 2.660997 2.668703 2.729637 2.738386 2.592194 2.730891 2.884682 2.829619 2.890586 2.741052 2.818846 2.750771 2.796594 2.805911 2.820405 2.985691 2.894201 2.986798 2.816778 2.844827 2.934258 2.952351 2.932828 2.946034 2.932260 2.970073 2.902771 3.037222 2.874433 3.012673 2.951566 2.862873 2.910113 2.901209 2.808779 2.834953 2.961127 3.001298 2.929414 2.915073 2.850112 2.858128 2.984947 2.858636 2.942971 3.102268 2.945953 3.089474 3.456706 3.065377 3.427561 3.921085 5.154890 4.914865 5.109476 5.207911 5.111589 5.247440 5.338093 57.409549 57.408587 57.408178 57.401549 57.402711 57.398416 57.402219 57.403167 57.407386 57.395346 57.402202 57.387941 57.397690 57.399370 57.402851 57.400085 57.385108 57.402958 57.395399 57.398565 105.847110 105.846861 105.845499 105.847208 105.838816 105.839194 105.840501 1.293053463200D+03 PT17038.400S Fri Sep 8 20:39:56 2017 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 H H H H H H H H H H H H H H H H H H H H -0.242222 -0.176840 -0.416830 -0.200290 -0.177020 -0.206264 -0.158144 0.223252 -0.233855 0.055126 -0.207044 -0.118572 -0.200809 0.263575 -0.528503 0.107180 -0.830985 0.235146 -0.610962 -0.408801 -0.817250 -0.177674 0.082509 0.397620 -0.449827 -0.339578 -0.181597 0.277237 0.296352 0.264245 0.270221 0.230163 0.286089 0.280321 0.213339 0.254940 0.256705 0.242384 0.277255 0.278789 0.234909 0.217332 0.355899 0.245065 0.274207 0.292875 0.270331 0.00000 -18.78614 -18.75627 -10.05674 -10.02950 -10.00605 -10.00602 -9.99537 -9.99185 -9.98989 -9.96922 -9.96377 -9.95521 -9.95316 -9.94361 -9.93411 -9.93148 -9.92815 -9.92778 -9.92686 -9.91181 -9.89968 -9.89573 -1.04161 -1.03131 -1.00903 -1.00284 -0.97625 -0.95717 -0.93477 -0.80995 -0.76950 -0.75800 -0.74372 -0.71918 -0.70572 -0.69873 -0.68141 -0.64901 -0.63980 -0.61661 -0.60039 -0.59055 -0.57341 -0.55220 -0.54828 -0.53886 -0.52387 -0.52001 -0.51135 -0.50286 -0.48373 -0.47201 -0.46034 -0.44764 -0.44174 -0.43953 -0.43387 -0.42003 -0.41232 -0.41133 -0.40908 -0.40492 -0.40126 -0.39467 -0.39153 -0.38592 -0.38110 -0.37694 -0.37392 -0.36838 -0.36179 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13273 0.85890 0.97653 0.97357 1.27272 1.00515 1.03500 0.43404 0.29736 0.30132 1.13248 0.85913 0.95909 0.90694 1.19500 1.08538 1.10787 0.38018 0.29691 0.25904 1.13231 0.85941 0.94137 0.92866 1.26328 1.09677 1.08959 0.45565 0.31765 0.36427 1.13243 0.85922 0.95347 0.89990 1.18887 1.10469 1.11212 0.37238 0.31334 0.28080 1.13255 0.85911 0.97711 0.86858 1.03447 1.09915 1.23635 0.34268 0.24981 0.41947 1.13254 0.85913 0.97716 0.86134 1.26130 1.04096 1.07045 0.39061 0.30924 0.31507 1.13241 0.85926 0.96127 0.88473 1.17600 1.04908 1.18890 0.40160 0.20548 0.34423 1.17443 0.81383 0.71892 0.55950 0.81722 0.87605 0.85173 -0.03087 -0.04702 -0.00911 1.17434 0.81378 0.71455 0.69141 0.85729 0.91306 0.84133 0.08359 0.15059 -0.00558 1.17442 0.81374 0.73483 0.55844 0.88176 0.87870 0.76761 0.09311 0.04283 0.05041 1.17442 0.81391 0.75719 0.57324 0.93322 0.74755 0.88429 0.17331 0.04462 0.04447 1.17439 0.81401 0.75882 0.56439 0.90600 0.78529 0.88111 0.07003 0.08484 0.06478 1.17451 0.81380 0.74218 0.65794 0.87309 0.68268 0.96916 0.04442 0.05796 0.19438 1.17437 0.81377 0.71530 0.62410 0.85264 0.85752 0.85695 -0.01367 -0.07325 -0.06980 1.17422 0.81408 0.71970 0.69177 0.88416 0.88559 0.92373 0.09412 0.16361 0.18986 1.17459 0.81380 0.79582 0.26224 0.74300 0.89232 0.80969 0.14087 0.08875 0.14162 1.17422 0.81415 0.71959 0.74970 0.92489 0.87690 0.91586 0.23332 0.16619 0.22518 1.17434 0.81388 0.74762 0.42360 0.87492 0.81771 0.91141 -0.08199 0.20657 -0.15319 1.17427 0.81405 0.72089 0.69489 0.86206 0.92307 0.88479 0.08124 0.24422 0.18012 1.17446 0.81390 0.75284 0.60859 0.89420 0.72937 0.94556 0.12774 0.18939 0.14477 1.17424 0.81416 0.72168 0.75619 0.93091 0.86351 0.91436 0.21996 0.16608 0.23837 1.17444 0.81390 0.73996 0.64217 0.90791 0.78273 0.85989 0.11917 0.03761 0.12407 1.17459 0.81383 0.79651 0.27994 0.89364 0.78208 0.77829 0.19209 0.12162 0.10197 1.17432 0.81409 0.75291 0.37367 0.84078 0.89277 0.88705 0.13527 -0.12118 -0.11849 1.17432 0.81415 0.74651 0.54409 0.84417 0.87744 0.92082 0.26533 0.03985 0.20809 1.17442 0.81413 0.76313 0.54765 0.88074 0.73731 0.93610 0.21374 0.08035 0.15414 1.17446 0.81418 0.77340 0.47074 0.81511 0.94363 0.78273 0.18649 0.12785 0.07539 0.51492 0.20001 0.50922 0.20932 0.51253 0.23025 0.51683 0.21285 0.51132 0.24190 0.50448 0.21481 0.50976 0.23282 0.50904 0.24707 0.51279 0.25159 0.51373 0.23225 0.51448 0.25828 0.51094 0.21635 0.51028 0.20757 0.51125 0.25628 0.51399 0.27782 0.46995 0.15605 0.51280 0.23674 0.51093 0.21832 0.50866 0.19545 0.50988 0.22182 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 H H H H H H H H H H H H H H H H H H H H -0.287318 -0.182026 -0.448968 -0.217210 -0.219273 -0.217802 -0.202973 0.275311 -0.234357 0.004152 -0.146203 -0.103672 -0.210109 0.262092 -0.540845 0.137305 -0.799984 0.265145 -0.579608 -0.380814 -0.799455 -0.201852 0.065430 0.368792 -0.434756 -0.301703 -0.163982 0.285078 0.281461 0.257218 0.270318 0.246781 0.280711 0.257419 0.243882 0.235613 0.254015 0.227242 0.272713 0.282152 0.232470 0.208193 0.374006 0.250464 0.270745 0.295893 0.268307 0.00000 1.03897370e+00 5.07406252e-01 -1.63541037e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6408 1.2897 -4.1568 5.0908 -176.5982 -172.8303 -148.5341 -18.0613 4.7499 6.7685 -10.6107 -6.8427 17.4534 -18.0613 4.7499 6.7685 99.7562 35.3896 -21.1282 -1.2106 14.3807 -39.6641 3.1340 -5.1873 -11.5497 5.4578 -5882.4792 -2822.4153 -1469.7956 -230.6486 3.6939 -199.4077 -11.2984 -0.1335 -37.5543 -1723.6367 -1198.1819 -742.6061 81.8484 114.4188 -11.5435 0 -1298.9785547 5.417E-9 2.667E-5 -7.8887799,-5.0874076,12.9761876,-13.4281572,3.5314341,5.0322182 C01 [X(C20H20O7)] 1.0389737 0.5074063 -1.6354104 @ 0.000033249 -0.000016866 -0.000008723 -0.000015768 -0.000007072 -0.000027758 0.000003936 -0.000020068 0.000051995 0.000011283 0.000030917 -0.000004594 0.000030679 0.000003175 -0.000013838 0.000002435 0.000043143 -0.000019094 -0.000000546 0.000007965 -0.000014678 -0.000026655 0.000007524 0.000004113 -0.000029787 -0.000016694 -0.000001484 0.000058073 -0.000030462 -0.000045890 -0.000050725 0.000012403 0.000039857 -0.000026558 -0.000011180 -0.000002293 0.000073269 0.000010829 0.000000205 -0.000016281 -0.000018824 0.000047881 0.000004310 0.000033303 0.000001413 -0.000052180 -0.000013567 0.000010234 0.000001436 -0.000014882 0.000004480 0.000034072 0.000026601 -0.000041891 -0.000025593 0.000007044 0.000036368 -0.000018952 0.000010028 -0.000012354 0.000008395 0.000016842 -0.000010404 -0.000016146 -0.000014139 -0.000013012 -0.000060202 -0.000068061 0.000038814 -0.000008732 0.000034600 -0.000108049 0.000060141 -0.000069157 -0.000011979 0.000007951 0.000062736 0.000077376 -0.000067158 0.000012716 0.000045936 0.000009003 0.000006810 -0.000002581 0.000019320 -0.000014492 -0.000004015 0.000014677 -0.000015304 -0.000016359 -0.000012926 0.000003752 -0.000004968 -0.000000844 -0.000001292 0.000019570 0.000005531 -0.000005864 0.000009469 -0.000000781 -0.000002113 -0.000009659 0.000017671 0.000004490 0.000001374 0.000003587 0.000010379 -0.000013890 -0.000006076 -0.000013629 -0.000007153 0.000021775 -0.000005937 -0.000015680 0.000002863 0.000005710 0.000021227 -0.000001734 -0.000008447 0.000012661 -0.000020491 -0.000015442 0.000007638 -0.000007494 -0.000011823 0.000000600 0.000016876 0.000037080 0.000000796 -0.000002641 0.000000539 -0.000001655 0.000007284 -0.000007042 -0.000016830 0.000016748 0.000011018 0.000004932 0.000003709 0.000002757 -0.000008108 352.20979999999975 AuxInfo=1/0/N:21,17,20,25,15,27,19,26,24,18,22,13,12,9,11,23,16,14,8,10,6,5,3,7,4,1,2/CRV:3.3,4.3,6.3,8.3,9.3,10.3,16.3,17.3,21.1,22.1/rA:47OOOOO1O1OCCCCCCCCC3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s1s10;s1s11;s2s9s12;s9;s8;s2s5s10;s8;s14;s14;s15s18;s14;s4s19;s4s6s18;s22;s24;s7s24;s7s25;s9;s11;s12;s13;s15;s15;s17;s17;s17;s19;s19;s20;s21;s21;s21;s3;s22;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000168338 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H20O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.20979999999975 0 1 AuxInfo=1/0/N:21,17,20,25,15,27,19,26,24,18,22,13,12,9,11,23,16,14,8,10,6,5,3,7,4,1,2/CRV:3.3,4.3,6.3,8.3,9.3,10.3,16.3,17.3,21.1,22.1/rA:47OOOOO1O1OCCCCCCCCC3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s1s10;s1s11;s2s9s12;s9;s8;s2s5s10;s8;s14;s14;s15s18;s14;s4s19;s4s6s18;s22;s24;s7s24;s7s25;s9;s11;s12;s13;s15;s15;s17;s17;s17;s19;s19;s20;s21;s21;s21;s3;s22;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26445.inp" -scrdir="/scratch/" chk=000168338-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000168338 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000677 0.000122 0.053384 0.013452 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.635907e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2761.0889760690 310 728 310 98 98 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 0 352.20979999999975 AuxInfo=1/0/N:21,17,20,25,15,27,19,26,24,18,22,13,12,9,11,23,16,14,8,10,6,5,3,7,4,1,2/CRV:3.3,4.3,6.3,8.3,9.3,10.3,16.3,17.3,21.1,22.1/rA:47OOOOO1O1OCCCCCCCCC3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s1s10;s1s11;s2s9s12;s9;s8;s2s5s10;s8;s14;s14;s15s18;s14;s4s19;s4s6s18;s22;s24;s7s24;s7s25;s9;s11;s12;s13;s15;s15;s17;s17;s17;s19;s19;s20;s21;s21;s21;s3;s22;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.625797 0.000000 3.584555 3.711430 0.000000 6.324716 6.456438 7.528247 0.000000 4.760157 2.318423 2.763705 7.914864 0.000000 6.298274 7.406209 7.383322 2.284819 8.530991 0.000000 7.729275 6.155849 6.919437 4.274246 6.558243 5.337696 0.000000 2.905783 2.944967 2.521351 5.034786 3.485802 5.177346 5.089441 0.000000 2.955945 2.455052 3.863677 4.226938 3.982505 4.961475 4.928392 1.586719 0.000000 2.612500 2.474861 1.443942 6.534287 2.474922 6.691532 6.346068 1.586957 2.557963 0.000000 1.499594 2.825286 2.451990 7.015055 3.422152 7.129829 7.568232 2.617347 3.042526 1.539727 0.000000 1.507463 2.416454 3.774414 6.471979 3.970281 6.944660 7.492724 3.042376 2.629753 2.508047 1.498398 0.000000 2.605773 1.537898 4.029556 5.467848 3.615959 6.333427 6.178584 2.565270 1.551380 2.588168 2.487152 1.532738 0.000000 3.433591 3.897625 5.137284 2.995105 5.567293 3.761481 5.087925 2.717868 1.585400 3.920970 4.110829 3.481817 2.648637 0.000000 2.949157 4.389180 3.066242 4.946671 4.861559 4.407731 5.707265 1.561324 2.624565 2.607419 3.187002 3.760200 3.683655 2.965953 0.000000 3.620761 1.396318 2.460138 6.947825 1.246882 7.552360 6.218599 2.514980 2.846485 1.555572 2.425755 2.815205 2.426288 4.417141 3.929206 0.000000 4.448472 3.561760 2.939255 5.184456 3.469728 5.411619 3.999343 1.555425 2.563298 2.537033 3.940147 4.432332 3.668141 3.626254 2.513580 2.949036 0.000000 4.134767 4.996471 5.289358 2.478409 6.224939 2.440387 4.700340 2.903006 2.543824 4.385094 4.816673 4.590007 3.926640 1.537293 2.513636 5.175062 3.484724 0.000000 4.780872 4.411432 6.410187 2.475871 6.294690 4.135269 4.797412 3.969786 2.573607 5.127543 5.367095 4.483326 3.337929 1.569930 4.449637 5.236053 4.530586 2.557362 0.000000 3.918763 5.197271 4.504291 3.669070 5.976960 2.903797 5.097395 2.508039 2.930049 3.919617 4.465281 4.667796 4.293192 2.530667 1.508789 5.012667 3.064130 1.365120 3.821700 0.000000 2.946001 4.550153 5.675848 3.887579 6.362321 4.277736 6.632979 3.614863 2.648222 4.460769 4.095696 3.268123 3.044070 1.563252 3.507158 5.127529 4.861404 2.482207 2.514764 3.229991 0.000000 6.024560 5.420891 7.111077 1.494423 7.004298 3.619954 3.755528 4.615254 3.520931 5.985169 6.512374 5.828097 4.594164 2.613254 4.992486 6.085993 4.715681 2.791854 1.542382 4.048949 3.776059 0.000000 5.543204 6.286381 6.703073 1.417822 7.555945 1.249374 4.637666 4.321875 3.864604 5.848013 6.302174 5.983974 5.224877 2.633994 3.864896 6.553109 4.613080 1.492671 2.916719 2.448855 3.400462 2.492023 0.000000 6.414330 5.205787 6.697425 2.470458 6.387527 4.199724 2.287518 4.364945 3.578617 5.729222 6.582833 6.131940 4.774296 3.272934 4.964258 5.675137 3.974969 3.252584 2.597021 4.181046 4.732143 1.512788 3.164209 0.000000 6.701103 4.668797 6.600473 3.874826 5.713013 5.600027 2.281314 4.543122 3.747093 5.633665 6.585299 6.127116 4.643900 3.971379 5.524336 5.196616 3.969453 4.301576 3.272632 5.090182 5.447758 2.649925 4.522071 1.454783 0.000000 7.100774 6.067931 6.894731 2.885206 6.851744 4.035969 1.406868 4.728781 4.374435 6.170735 7.206457 7.003412 5.740545 4.131154 5.112200 6.263770 3.995583 3.609269 3.791299 4.220653 5.604376 2.592076 3.311223 1.384375 2.275046 0.000000 7.489041 5.338195 6.737331 4.704427 5.846410 6.125858 1.404996 4.972004 4.578598 6.021777 7.198514 6.986066 5.562470 4.983441 5.926745 5.572637 3.978279 5.024430 4.525455 5.549256 6.526475 3.748676 5.206432 2.282187 1.382561 2.253383 0.000000 4.017967 2.465225 4.331409 4.109606 3.894091 5.201331 4.080053 2.155134 1.106408 3.122991 3.887171 3.474369 2.100207 2.143960 3.377282 2.962589 2.433189 2.969122 2.505183 3.495383 3.481474 3.130277 4.038855 2.840584 2.721543 3.701612 3.552029 0.000000 2.206377 3.563065 2.612108 8.089384 3.704228 8.093918 8.533104 3.568326 4.129164 2.248960 1.094484 2.291217 3.464793 5.188980 3.999317 2.991518 4.763390 5.841175 6.448399 5.372005 5.054681 7.606843 7.326773 7.651048 7.600669 8.235791 8.151410 4.930922 0.000000 2.201640 2.986478 4.649033 7.236070 4.591958 7.800268 8.424466 4.133149 3.590393 3.480025 2.279691 1.093903 2.269186 4.286712 4.809422 3.560351 5.492703 5.505477 5.100788 5.672522 3.818173 6.542744 6.833383 6.956334 6.891620 7.924994 7.826171 4.352744 2.686990 0.000000 3.374599 2.083637 5.116627 5.442154 4.383119 6.617586 6.428540 3.548989 2.223774 3.679617 3.460184 2.208050 1.100179 2.865554 4.605119 3.301941 4.527431 4.339179 3.058133 4.978633 3.128493 4.422095 5.447725 4.784776 4.596458 5.934683 5.690667 2.492366 4.362459 2.516493 0.000000 3.700795 5.030190 2.821626 5.730550 5.011413 4.944536 5.982493 2.187126 3.560543 2.911483 3.677591 4.557632 4.570077 4.028481 1.103488 4.292728 2.639359 3.394813 5.460846 2.163565 4.595795 5.849916 4.587969 5.631473 6.138970 5.549689 6.319707 4.173064 4.284543 5.599412 5.558227 0.000000 2.182938 4.576709 3.272753 5.454430 5.217226 4.831814 6.716291 2.205105 2.984541 2.765586 2.773493 3.342364 3.681842 3.183754 1.104863 4.197977 3.476735 2.983145 4.751763 2.150672 3.206106 5.537087 4.340026 5.743413 6.318660 6.036800 6.859896 3.950521 3.487564 4.284520 4.579647 1.776042 0.000000 5.028387 4.309613 3.961073 4.366173 4.493873 4.592750 3.141926 2.192998 2.822031 3.510556 4.785338 5.101241 4.195805 3.446757 2.738921 3.933850 1.102897 2.982335 4.179588 2.705082 4.827346 4.041170 3.842208 3.206670 3.466037 3.004537 3.415105 2.545836 5.683087 6.164291 4.909423 2.926531 3.801789 0.000000 4.881116 4.293307 2.591730 6.046258 3.639438 5.954499 4.609515 2.198443 3.532986 2.773492 4.236269 5.037185 4.519104 4.566330 2.747289 3.370913 1.103576 4.233679 5.582238 3.496198 5.677863 5.722468 5.329903 4.935537 4.939618 4.739755 4.737819 3.520285 4.872846 6.095310 5.465171 2.408164 3.692763 1.789017 0.000000 4.937755 3.116175 3.289576 5.609626 2.873522 6.198837 3.839851 2.223667 2.797922 2.798523 4.229269 4.581664 3.620125 4.062838 3.504689 2.582886 1.105392 4.217830 4.687399 4.042701 5.365063 4.868914 5.285563 3.959747 3.550369 4.111381 3.475494 2.313245 5.019471 5.557426 4.366873 3.691377 4.369763 1.779016 1.791184 0.000000 5.118890 5.177707 7.233406 2.704528 7.200404 4.313171 5.752412 4.838327 3.432863 5.920359 5.924669 4.890390 3.951357 2.196010 5.135728 6.089570 5.553820 3.123458 1.104859 4.430416 2.452060 2.135646 3.230733 3.489083 4.232337 4.649142 5.519516 3.538034 6.970096 5.342635 3.497876 6.190197 5.257246 5.206317 6.578908 5.759411 0.000000 4.918243 3.800820 6.384280 3.434155 5.808158 5.194347 4.903935 4.109241 2.578248 5.034349 5.280603 4.278048 2.948242 2.217120 4.925747 4.820441 4.609260 3.438526 1.106539 4.569087 3.114382 2.176130 3.956682 2.823560 2.976209 4.155688 4.313052 2.259094 6.332879 4.794693 2.434712 5.916666 5.231066 4.425953 5.703573 4.514433 1.774534 0.000000 4.849449 6.234239 5.148853 3.950614 6.824127 2.582965 5.321507 3.435982 4.000100 4.797233 5.395379 5.714863 5.385569 3.520592 2.260695 5.947187 3.700503 2.120511 4.664941 1.096950 4.138602 4.626492 2.611105 4.692135 5.719239 4.436812 6.015189 4.466514 6.223119 6.715032 6.068759 2.464359 2.863180 3.182921 3.910550 4.734207 5.212653 5.492559 0.000000 2.219374 4.699835 5.157240 4.638966 6.258390 4.548286 7.155398 3.429097 2.916109 4.092764 3.553775 3.016890 3.248753 2.222979 3.016145 5.030433 4.830385 2.762090 3.500657 3.032356 1.098123 4.669503 3.858307 5.467483 6.167316 6.184812 7.123340 3.931773 4.409125 3.611829 3.611666 4.033038 2.421961 4.929766 5.478679 5.465943 3.540976 4.061390 3.895697 0.000000 3.923757 5.599146 6.653958 3.546230 7.421403 3.825416 6.940129 4.520606 3.584881 5.497476 5.157187 4.349448 4.103637 2.189801 4.196476 6.196316 5.645767 2.679727 2.731740 3.571285 1.105005 3.755241 3.116161 4.941586 5.861586 5.761497 6.964498 4.288580 6.087453 4.819715 4.062348 5.240193 3.916790 5.435651 6.453642 6.201972 2.311320 3.546291 4.279100 1.787709 0.000000 3.027876 4.309498 6.014496 4.595485 6.346825 5.296142 7.189226 4.127759 2.948235 4.692121 4.110894 2.950059 2.786506 2.219706 4.311520 5.113441 5.416819 3.468435 2.741077 4.242843 1.107522 4.211844 4.351932 5.196748 5.700887 6.240693 6.881028 3.708721 5.011489 3.220286 2.564891 5.400526 3.939657 5.506969 6.282834 5.745103 2.516546 2.999939 5.203514 1.788295 1.783013 0.000000 4.396668 3.731135 0.997905 8.045767 2.175351 8.060926 6.928302 3.091875 4.328980 1.989396 3.106467 4.316306 4.405331 5.738047 3.890232 2.345799 3.125733 5.951669 6.870232 5.243378 6.411255 7.502789 7.329522 6.927790 6.635029 7.098171 6.640002 4.584392 3.178003 5.124451 5.439125 3.616131 4.215694 4.203145 2.705824 3.177854 7.759675 6.719952 5.878619 5.992986 7.414674 6.680698 0.000000 6.910931 6.130835 8.135997 2.040610 7.822063 4.323794 4.261855 5.658445 4.455489 6.963050 7.426249 6.606856 5.337508 3.538699 6.081645 6.933333 5.738660 3.833443 2.165897 5.123901 4.497591 1.105854 3.330612 2.142157 3.018882 3.193235 4.150591 3.996837 8.517097 7.212585 4.969207 6.953883 6.579648 5.067893 6.760935 5.783015 2.360295 2.548213 5.660064 5.484864 4.339692 4.768588 8.491217 0.000000 6.624575 4.233169 6.745810 4.448210 5.510420 6.312554 3.330780 4.781946 3.761339 5.657554 6.463849 5.833098 4.302517 4.108897 5.927420 4.995544 4.423516 4.791633 3.259397 5.651156 5.448600 3.032448 5.150307 2.283901 1.089147 3.331152 2.204230 2.722843 7.453686 6.466536 4.059043 6.627966 6.601161 4.147978 5.441813 3.856564 4.137256 2.613308 6.411001 6.225367 5.935530 5.486509 6.739082 3.227505 0.000000 7.471325 6.883633 7.304407 2.806520 7.605978 3.445781 2.122417 5.164640 4.971455 6.684811 7.694042 7.574523 6.432741 4.523603 5.232779 6.984837 4.470605 3.654118 4.333801 4.138358 5.880880 3.072651 3.041980 2.274305 3.352302 1.085424 3.257120 4.477063 8.709719 8.527893 6.687188 5.578991 6.153195 3.387286 5.070701 4.796348 5.068219 4.901959 4.089930 6.384112 5.895490 6.649860 7.589326 3.663552 4.391947 0.000000 8.129395 5.635871 7.003042 5.790311 5.822182 7.158189 2.117067 5.553969 5.288836 6.407118 7.662022 7.530555 6.123157 5.898448 6.621243 5.776791 4.419980 5.993941 5.486750 6.407002 7.432387 4.804543 6.258688 3.360713 2.277993 3.255928 1.085908 4.234136 8.541734 8.343953 6.272930 6.914911 7.570492 4.026454 5.043316 3.724878 6.490799 5.147627 6.868135 7.986121 7.943535 7.727969 6.751360 5.153486 2.780446 4.183250 0.000000 C20H20O7 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 0 352.20979999999975 AuxInfo=1/0/N:21,17,20,25,15,27,19,26,24,18,22,13,12,9,11,23,16,14,8,10,6,5,3,7,4,1,2/CRV:3.3,4.3,6.3,8.3,9.3,10.3,16.3,17.3,21.1,22.1/rA:47OOOOO1O1OCCCCCCCCC3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s1s10;s1s11;s2s9s12;s9;s8;s2s5s10;s8;s14;s14;s15s18;s14;s4s19;s4s6s18;s22;s24;s7s24;s7s25;s9;s11;s12;s13;s15;s15;s17;s17;s17;s19;s19;s20;s21;s21;s21;s3;s22;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3161196 0.1790648 0.1500754 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 105738 LenC2= 18485 LenP2D= 59332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 9.11D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 296 296 298 298 298 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1298.51706492168 -1298.31572215839 0.201342763292 -1298.76666916923 -0.450947010836 -1298.83669806583 -0.070028896599 -1298.96889603182 -0.132197965989 -1298.97698197017 -0.008085938358 -1298.97805380028 -0.001071830109 -1298.97829188821 -0.000238087930 -1298.97834793145 -0.000056043240 -1298.97835341218 -0.000005480725 -1298.97861050968 -0.000257097498 -1298.97861524890 -0.000004739222 -1298.97861316145 0.000002087445 -1298.97861570743 -0.000002545972 -1298.97861577385 -0.000000066420 -1298.97861577908 -0.000000005236 -1298.97861577968 -0.000000000599 -1298.97861577979 -0.000000000106 -1298.97861577983 -0.000000000047 -1298.97861578 19 1.293053116528e+03 -8.556233220697e+03 3.203112512320e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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= 939523312 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= 820000000 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= 2.08D-14 1.00D-09 XBig12= 3.21D+02 5.86D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 1.50D+02 2.25D+00. 141 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 7.82D-01 9.02D-02. 141 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 5.85D-04 1.92D-03. 110 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 9.29D-08 1.70D-05. 12 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 7.37D-12 1.75D-07. 3 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 3.55D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 689 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.378 14.992 212.679 1.544 1.877 199.362 364.090 50.341 402.873 10.923 -2.700 428.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12647.800S Fri Sep 8 21:32:59 2017 -18.84371 -18.83902 -18.81365 -18.80532 -18.79535 -18.78613 -18.75627 -10.05674 -10.02950 -10.00605 -10.00602 -9.99538 -9.99185 -9.98989 -9.96922 -9.96377 -9.95519 -9.95317 -9.94364 -9.93411 -9.93147 -9.92816 -9.92778 -9.92686 -9.91180 -9.89967 -9.89573 -1.04160 -1.03131 -1.00903 -1.00285 -0.97625 -0.95716 -0.93477 -0.80994 -0.76950 -0.75800 -0.74372 -0.71918 -0.70571 -0.69873 -0.68141 -0.64901 -0.63980 -0.61661 -0.60039 -0.59055 -0.57341 -0.55220 -0.54828 -0.53886 -0.52387 -0.52001 -0.51136 -0.50286 -0.48373 -0.47201 -0.46034 -0.44764 -0.44174 -0.43953 -0.43386 -0.42002 -0.41232 -0.41133 -0.40908 -0.40492 -0.40126 -0.39467 -0.39152 -0.38592 -0.38110 -0.37693 -0.37391 -0.36837 -0.36179 -0.35523 -0.35369 -0.34619 -0.34311 -0.33621 -0.32907 -0.32504 -0.32020 -0.31347 -0.30941 -0.30119 -0.29527 -0.29128 -0.28407 -0.26494 -0.26021 -0.25806 -0.25401 -0.24214 -0.23782 -0.22251 -0.22050 -0.09034 -0.07882 -0.05095 -0.03498 -0.00645 0.00613 0.01018 0.03044 0.03199 0.04695 0.05263 0.05906 0.06669 0.07032 0.07674 0.08185 0.08835 0.09094 0.09864 0.10116 0.10318 0.11181 0.11457 0.12160 0.12557 0.13117 0.13219 0.13836 0.14096 0.14492 0.14804 0.15001 0.15538 0.15731 0.16241 0.16693 0.17371 0.17958 0.18006 0.18620 0.19582 0.20170 0.20519 0.20842 0.21355 0.21788 0.21985 0.23476 0.23917 0.24407 0.25153 0.25720 0.26098 0.26789 0.27291 0.27897 0.28120 0.28661 0.29016 0.29512 0.30088 0.31135 0.31853 0.32230 0.32812 0.33326 0.33562 0.33763 0.34066 0.34458 0.35318 0.35847 0.36257 0.36963 0.37737 0.38151 0.38210 0.38546 0.39279 0.39983 0.41416 0.41844 0.42706 0.42916 0.43070 0.44852 0.44945 0.45564 0.46443 0.46737 0.47237 0.47854 0.49176 0.49334 0.50355 0.51072 0.52297 0.53141 0.53434 0.54186 0.55004 0.56280 0.56961 0.57712 0.58168 0.59088 0.61065 0.61614 0.63167 0.64227 0.65477 0.66000 0.67286 0.67669 0.69265 0.70780 0.71667 0.72774 0.73585 0.75798 0.76100 0.76782 0.78278 0.78741 0.80066 0.81140 0.83219 0.84069 0.85042 0.86229 0.86717 0.87965 0.88858 0.89976 0.90938 0.92335 0.93166 0.93604 0.94474 0.95078 0.95816 0.96188 0.98124 0.98937 1.00325 1.01913 1.02179 1.02801 1.02982 1.03942 1.07461 1.08007 1.09048 1.09947 1.11004 1.11859 1.12299 1.14590 1.15916 1.17768 1.18501 1.20197 1.21499 1.22196 1.24378 1.25328 1.26559 1.27127 1.29439 1.30235 1.34556 1.36489 1.37140 1.40683 1.44621 1.47412 1.49311 1.61987 1.66085 1.68027 1.70030 1.71484 1.76282 1.79134 1.85990 22.31406 22.34622 22.42171 22.45219 22.48000 22.52240 22.54461 22.55208 22.58447 22.59702 22.60141 22.62084 22.64412 22.66818 22.67361 22.69469 22.70354 22.72390 22.74256 22.75825 41.46812 41.47468 41.49942 41.51992 41.53173 41.57046 41.58391 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 H H H H H H H H H H H H H H H H H H H H -0.287212 -0.182006 -0.449005 -0.217219 -0.219287 -0.217801 -0.202971 0.274901 -0.235828 0.004876 -0.146500 -0.103817 -0.209581 0.263143 -0.540339 0.137226 -0.799987 0.264907 -0.579727 -0.380961 -0.799407 -0.202136 0.065546 0.368859 -0.434709 -0.301647 -0.164055 0.285322 0.281484 0.257209 0.270295 0.246711 0.280593 0.257447 0.243905 0.235646 0.253958 0.227236 0.272741 0.282130 0.232469 0.208137 0.374010 0.250492 0.270730 0.295895 0.268330 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 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 -0.287212 -0.182006 -0.074995 -0.217219 -0.219287 -0.217801 -0.202971 0.274901 0.049494 0.004876 0.134983 0.153391 0.060714 0.263143 -0.013035 0.137226 -0.062989 0.264907 -0.098534 -0.108219 -0.076671 0.048356 0.065546 0.368859 -0.163979 -0.005752 0.104275 0.00000 1.05927646e+00 3.22951097e-01 -1.66891105e+00 2.19378227e+02 1.49916737e+01 2.12678824e+02 1.54389076e+00 1.87736167e+00 1.99361915e+02 -6.2985 -0.0008 -0.0006 -0.0005 3.8745 9.2909 34.9878 49.6806 67.9492 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 34.8373 49.5490 67.9469 75.2021 89.7903 119.8992 133.1892 147.0264 166.2789 207.1551 210.4254 235.0684 247.4035 258.9345 269.2757 272.3343 292.9508 295.4803 302.1177 314.4434 319.2676 338.7257 344.8040 375.3994 379.0914 387.3059 408.8192 418.2632 457.6107 484.8188 489.6805 504.6366 535.5299 546.2599 563.5666 570.4198 587.8671 589.3233 610.6575 619.0869 646.5835 681.3767 698.0046 712.1667 728.1902 731.9292 776.6570 780.7104 784.6078 794.7460 828.5104 834.1807 848.5581 851.4055 855.7952 863.9052 879.1990 896.4254 910.5577 919.2482 922.6918 935.0973 957.6731 966.0487 968.0473 982.2114 988.4063 1002.2281 1034.4406 1036.4423 1041.7958 1048.8325 1063.9446 1072.8047 1087.8944 1098.0029 1116.0184 1119.3502 1126.9749 1138.1659 1141.1087 1156.0351 1181.4022 1201.3350 1210.9866 1217.7962 1232.7145 1238.3376 1257.9013 1266.7720 1283.0010 1284.1116 1288.4206 1313.9597 1315.0710 1334.9600 1337.0886 1355.8669 1360.2323 1369.9707 1373.8420 1380.4736 1399.2667 1400.2277 1456.4371 1458.3833 1475.5194 1478.0141 1480.4065 1481.5882 1486.8266 1582.8294 1626.5843 1649.9657 1660.3394 2977.0423 2988.9795 2995.1145 3004.5702 3014.0116 3022.7573 3053.9559 3061.6174 3070.0605 3081.3630 3094.6196 3100.7800 3132.9598 3134.6499 3142.2389 3157.4810 3211.1458 3264.7423 3272.0924 3451.6375 7.0961 7.1915 4.5173 8.1496 6.1564 6.3368 6.9628 4.3470 5.4387 3.8582 4.9660 3.0372 5.5632 1.3556 3.4417 4.5427 3.2295 3.0912 4.9021 1.7115 3.1942 3.3524 3.0453 5.0740 2.1445 3.7110 2.0328 1.7696 7.0592 5.3970 4.0973 5.8308 5.0312 3.9967 5.9087 5.1907 5.6349 5.0259 3.8532 5.1403 4.1236 6.8414 3.9604 3.5481 2.2641 1.8024 5.4495 3.1252 1.6600 3.5098 2.6653 6.1684 3.7286 5.4175 1.8092 1.7195 3.9403 3.7935 2.8520 2.3481 1.9826 2.9235 2.5004 2.3858 2.0988 2.0630 2.4353 3.1240 2.2096 2.1430 3.5888 1.7285 2.6395 2.4918 2.7069 2.1800 3.6269 2.2242 2.5579 2.3012 2.2314 2.5376 2.3077 2.8726 1.3797 1.2623 1.6868 1.6953 1.8202 1.4481 1.4531 1.4599 1.3491 1.5055 1.4920 1.7569 1.5660 1.3648 1.4916 1.3034 2.7712 2.5235 1.1976 1.1963 1.0920 1.0871 2.3570 1.2814 1.0775 1.0543 1.0563 6.1900 10.2809 9.5561 11.8488 1.0407 1.0372 1.0627 1.0820 1.0599 1.0847 1.1013 1.0972 1.0998 1.0977 1.0887 1.0991 1.0921 1.0963 1.0882 1.0974 1.0938 1.0996 1.1069 1.0651 0.0051 0.0104 0.0123 0.0272 0.0292 0.0537 0.0728 0.0554 0.0886 0.0975 0.1296 0.0989 0.2006 0.0535 0.1470 0.1985 0.1633 0.1590 0.2636 0.0997 0.1918 0.2266 0.2133 0.4213 0.1816 0.3280 0.2002 0.1824 0.8710 0.7474 0.5789 0.8749 0.8501 0.7027 1.1057 0.9951 1.1474 1.0284 0.8466 1.1608 1.0157 1.8714 1.1369 1.0603 0.7074 0.5689 1.9367 1.1223 0.6021 1.3062 1.0779 2.5289 1.5818 2.3138 0.7807 0.7561 1.7946 1.7960 1.3932 1.1690 0.9945 1.5061 1.3511 1.3118 1.1588 1.1726 1.4017 1.8488 1.3931 1.3563 2.2949 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