Gaussian 09 GINC-KIMIK2076 CBGUSER 000209638 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 334.2655999999998 0 1 AuxInfo=1/0/N:14,26,27,12,13,22,24,23,25,8,9,18,20,19,21,11,10,6,7,5,16,17,15,3,2,4,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(21,22)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,21.3,22.3,23.3,27.1/rA:56O1NNNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s6;s5;s5;s2;s7s10;s8;s9;s12s13;s1s3s4;s4;s4;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24819.inp" -scrdir="/scratch/" chk=000209638.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209638 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R53 R54 R55 R56 R57 R58 R59 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 15 5 6 10 7 15 46 15 16 17 8 9 28 7 29 30 11 31 12 32 33 13 34 35 11 36 37 38 39 14 40 41 14 42 43 44 45 18 20 19 21 22 47 23 48 24 49 25 50 26 51 27 52 26 53 27 54 55 56 1.2216 1.5104 1.4991 1.5025 1.4833 1.4004 1.0161 1.4349 1.4454 1.4511 1.5465 1.5462 1.1196 1.5578 1.1079 1.1115 1.5464 1.1218 1.5333 1.1079 1.1072 1.5332 1.1076 1.1078 1.5403 1.1075 1.111 1.102 1.1034 1.5349 1.1069 1.1061 1.5348 1.1062 1.107 1.1071 1.1054 1.4086 1.4069 1.405 1.4053 1.3959 1.0883 1.3964 1.0901 1.3952 1.0928 1.3964 1.0899 1.3979 1.0895 1.399 1.0901 1.3989 1.0899 1.3989 1.0901 1.0869 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 5 5 6 7 7 15 15 15 16 2 2 2 8 8 9 2 2 2 7 7 29 3 3 3 6 6 11 5 5 5 12 12 32 5 5 5 13 13 34 2 2 2 11 11 36 7 7 7 10 10 38 8 8 8 14 14 40 9 9 9 14 14 42 12 12 12 13 13 44 1 1 3 4 4 18 4 4 19 16 16 22 17 17 23 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 10 10 15 46 46 16 17 17 8 9 28 9 28 28 7 29 30 29 30 30 6 11 31 11 31 31 12 32 33 32 33 33 13 34 35 34 35 35 11 36 37 36 37 37 10 38 39 38 39 39 14 40 41 40 41 41 14 42 43 42 43 43 13 44 45 44 45 45 3 4 4 18 20 20 19 21 21 22 47 47 23 48 48 24 49 49 25 50 50 26 51 51 27 52 52 26 53 53 27 54 54 24 55 55 25 56 56 112.9819 112.8944 104.8087 119.8519 117.1179 122.7792 121.2408 121.0667 117.5347 108.8355 109.1533 111.4153 109.2934 109.0778 109.0383 108.6843 112.6067 106.6016 111.1036 111.5893 106.1829 110.0584 111.4923 108.5316 105.488 110.6735 110.5928 110.7907 109.3753 110.3738 110.2606 109.9822 105.9464 110.7901 110.3713 109.4187 109.9174 110.2715 105.9611 108.3371 112.0886 106.5614 112.0494 110.8709 106.8078 105.4495 112.5495 110.2282 111.7713 111.3014 105.6511 111.3185 109.9482 109.7082 109.7915 109.8941 106.0437 111.34 109.6961 109.9343 109.9045 109.8177 106.0088 111.0738 109.6933 110.0531 109.69 110.0471 106.1636 121.89 121.7275 116.3798 119.1159 120.6026 120.269 119.0964 120.0533 120.8502 119.3858 120.8903 119.7223 119.152 120.1556 120.6906 119.3572 120.5883 120.034 119.161 120.3062 120.5307 120.6367 119.4419 119.9208 120.3982 119.6506 119.9511 120.7158 119.3742 119.9101 120.3839 119.6555 119.9597 119.6313 120.2067 120.161 120.0517 119.9749 119.9731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D165 D166 D167 D168 D169 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 15 15 15 46 46 46 7 7 46 46 16 16 17 17 15 15 17 17 15 15 16 16 2 2 2 9 9 9 28 28 28 2 2 2 8 8 8 28 28 28 2 2 2 29 29 29 30 30 30 3 3 3 6 6 6 31 31 31 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 8 8 8 40 40 40 41 41 41 9 9 9 42 42 42 43 43 43 4 4 20 20 4 4 18 18 4 4 21 21 4 4 19 19 16 16 47 47 17 17 48 48 16 16 49 49 17 17 50 50 18 18 51 51 19 19 52 52 20 20 53 53 21 21 54 54 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 8 9 28 8 9 28 7 29 30 7 29 30 11 36 37 11 36 37 6 11 31 6 11 31 1 4 1 4 1 3 1 3 18 20 18 20 19 21 19 21 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 3 11 31 3 11 31 3 11 31 10 38 39 10 38 39 10 38 39 14 40 41 14 40 41 14 40 41 14 42 43 14 42 43 14 42 43 7 38 39 7 38 39 7 38 39 13 44 45 13 44 45 13 44 45 12 44 45 12 44 45 12 44 45 22 47 22 47 24 49 24 49 23 48 23 48 25 50 25 50 26 51 26 51 27 52 27 52 26 53 26 53 27 54 27 54 24 55 24 55 25 56 25 56 22 55 22 55 23 56 23 56 -179.2995 -60.0879 60.386 61.9845 -178.8039 -58.3299 -99.7307 23.8106 139.8621 23.5825 147.1237 -96.8247 95.6422 -28.5049 -145.0087 -27.7272 -151.8743 91.6219 -125.0326 118.269 -3.7818 60.5618 -56.1366 -178.1874 1.0026 -178.4063 175.079 -4.33 -5.6539 173.7561 169.6666 -10.9234 150.7887 -30.4949 -24.6913 154.0251 118.2673 -61.6036 -66.2444 113.8847 177.1295 55.3825 -60.8024 58.0054 -63.7415 -179.9264 -61.1227 177.1303 60.9454 -176.912 61.1038 -55.1229 -57.9851 -179.9692 63.804 61.1675 -60.8166 -177.0434 -131.1209 -10.7293 108.9178 104.4437 -135.1647 -15.5176 -13.8507 106.5409 -133.812 113.2802 -8.8214 -126.4874 -6.1661 -128.2676 114.0663 -125.8665 112.0319 -5.6341 -56.9945 64.8967 -178.8515 64.2315 -173.8772 -57.6254 -179.2914 -57.4001 58.8517 56.9722 178.8483 -64.9573 179.2215 -58.9023 57.2921 -64.3155 57.5606 173.7551 21.1174 143.7193 -98.4067 145.2879 -92.1101 25.7639 -95.482 27.12 144.9939 54.957 -66.4715 177.0793 -67.0251 171.5464 55.0971 176.706 55.2775 -61.1717 -54.9494 66.481 -177.0751 -176.7046 -55.2741 61.1697 67.0476 -171.522 -55.0782 178.0476 -2.4035 -0.6732 178.8757 -178.3615 3.2867 0.3401 -178.0117 -179.5367 0.9449 0.3332 -179.1853 179.2525 -1.2653 -0.6162 178.8661 0.395 -179.9082 -179.1592 0.5375 0.1689 -179.8853 179.6847 -0.3695 0.2768 -179.6786 178.6379 -1.3175 0.3997 -179.954 -179.0813 0.5649 0.2137 179.8592 -179.4816 0.1639 -0.3824 179.8418 179.672 -0.1039 -0.5547 179.7996 179.4006 -0.2452 0.0935 179.8694 -179.5517 0.2242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 24310 NPrTT= 122919 LenC2= 19177 LenP2D= 57844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 8.05D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 83 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00182 0.00300 0.00341 0.00398 0.00498 0.00620 0.00634 0.00768 0.00983 0.01104 0.01393 0.01449 0.01699 0.01722 0.01784 0.01889 0.01928 0.01961 0.02012 0.02051 0.02075 0.02078 0.02092 0.02102 0.02107 0.02109 0.02111 0.02116 0.02121 0.02124 0.02131 0.02132 0.02138 0.02250 0.03284 0.03580 0.03731 0.04012 0.04140 0.04264 0.04465 0.04588 0.04744 0.04798 0.04965 0.04998 0.05134 0.05164 0.05430 0.05518 0.05692 0.05778 0.05961 0.06115 0.06574 0.06828 0.07188 0.07831 0.07901 0.07944 0.08002 0.08145 0.08280 0.08353 0.08532 0.08878 0.09309 0.10271 0.11700 0.11989 0.12781 0.14222 0.15400 0.15658 0.15805 0.15918 0.15979 0.15990 0.15998 0.16000 0.16001 0.16005 0.16020 0.16120 0.16566 0.18641 0.19577 0.20687 0.21632 0.21736 0.21867 0.21950 0.22008 0.22563 0.22854 0.23443 0.23634 0.24028 0.24425 0.24595 0.24687 0.26087 0.26948 0.27107 0.27637 0.27869 0.28539 0.29194 0.29639 0.30679 0.31133 0.31757 0.31853 0.32212 0.32333 0.32454 0.32657 0.32732 0.32840 0.32865 0.32892 0.32931 0.32992 0.33018 0.33054 0.33105 0.33127 0.33719 0.33930 0.34173 0.34398 0.34758 0.34793 0.34803 0.34815 0.34832 0.34861 0.34897 0.34959 0.35156 0.35368 0.35853 0.37155 0.38743 0.40863 0.41170 0.41535 0.41691 0.43015 0.44690 0.44937 0.45025 0.45216 0.45645 0.45831 0.46168 0.46548 0.48070 0.49965 0.54881 0.81944 RFO step: Lambda=-6.73183501D-08. 1 2 3 0.00209014 0.00000258 0.00000000 0.00000115 0.00000043 0.00000043 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 R53 R54 R55 R56 R57 R58 R59 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 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 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 D165 D166 D167 D168 D169 2.39569 2.84587 2.80209 2.83279 2.77113 2.62667 1.93087 2.70832 2.72760 2.73769 2.93271 2.92513 2.11970 2.96738 2.07651 2.09948 2.95925 2.08395 2.92190 2.09402 2.09173 2.92754 2.09032 2.09666 2.96756 2.08177 2.09222 2.08890 2.08505 2.92084 2.09803 2.09225 2.92031 2.09230 2.09723 2.09678 2.09254 2.68501 2.68453 2.67956 2.68096 2.66620 2.06834 2.66839 2.06919 2.66577 2.06188 2.67012 2.06986 2.67070 2.07103 2.67498 2.07025 2.67263 2.07104 2.67364 2.07028 2.06987 2.06991 2.05505 1.97451 1.78575 2.13043 2.06515 2.08693 2.12026 2.10252 2.06012 1.89472 1.96566 1.93676 1.90923 1.88449 1.87128 1.85835 1.96851 1.89028 1.97469 1.89270 1.87679 1.97943 1.99082 1.84626 1.79707 1.91803 1.93377 1.96093 1.87417 1.92542 1.92136 1.91768 1.86121 1.94936 1.93428 1.89331 1.89138 1.91876 1.87541 1.86816 1.93676 1.89736 1.96533 1.91807 1.87753 1.82563 1.93549 1.93210 1.94685 1.95341 1.87161 1.93471 1.91373 1.91625 1.90553 1.92888 1.86334 1.95706 1.90787 1.90463 1.92757 1.90356 1.86050 1.92812 1.90569 1.92955 1.90787 1.92396 1.86749 2.13885 2.14330 2.00088 2.07799 2.12442 2.08051 2.09419 2.09921 2.08966 2.10063 2.09265 2.08990 2.09467 2.07916 2.10932 2.09193 2.09191 2.09903 2.09464 2.08094 2.10758 2.10364 2.08187 2.09764 2.09946 2.08821 2.09550 2.11226 2.07722 2.09370 2.09869 2.08841 2.09598 2.07735 2.10274 2.10309 2.08911 2.09704 2.09702 -2.86516 -0.74828 1.34970 1.33881 -2.82750 -0.72951 -1.45332 0.72248 2.79751 0.72298 2.89878 -1.30937 1.59645 -0.55429 -2.61574 -0.63222 -2.78296 1.43878 -1.97103 2.26210 0.13233 1.13112 -0.91893 -3.04870 -0.07843 3.08203 3.10308 -0.01964 -0.19117 2.93151 2.92447 -0.23604 2.62139 -0.54485 -0.49486 2.62209 2.04944 -1.10889 -1.11723 2.00763 3.13207 1.01696 -1.00483 0.98087 -1.13424 3.12715 -1.05006 3.11802 1.09623 -3.06744 1.10495 -0.94999 -0.95885 -3.06964 1.15861 1.08044 -1.03036 -3.08529 -2.69039 -0.53043 1.53054 1.42079 -2.70243 -0.64146 -0.65966 1.50031 -2.72191 2.28188 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0.00006 -0.00022 -0.00003 0.00004 0.00002 -0.00013 0.00009 -0.00002 0.00001 0.00006 -0.00003 0.00003 0.00005 -0.00008 -0.00003 0.00008 0.00004 0.00006 -0.00003 -0.00015 0.00000 0.00003 -0.00016 -0.00003 -0.00014 0.00020 0.00009 0.00007 -0.00016 0.00004 -0.00013 0.00011 0.00007 -0.00002 -0.00002 0.00004 -0.00008 0.00006 0.00003 0.00000 0.00012 -0.00011 -0.00001 0.00000 0.00001 -0.00005 -0.00004 0.00009 0.00001 0.00003 -0.00004 -0.00004 0.00010 -0.00006 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00007 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00043 -0.00027 -0.00051 -0.00126 -0.00109 -0.00133 -0.00086 -0.00103 -0.00098 -0.00018 -0.00035 -0.00029 0.00184 0.00179 0.00174 0.00125 0.00121 0.00116 0.00158 0.00145 0.00136 0.00025 0.00012 0.00003 -0.00065 -0.00052 0.00070 0.00083 0.00060 0.00048 0.00071 0.00059 -0.00124 -0.00109 -0.00134 -0.00119 0.00086 0.00067 0.00096 0.00077 -0.00032 -0.00046 -0.00041 -0.00034 -0.00049 -0.00044 -0.00032 -0.00047 -0.00042 -0.00002 -0.00010 -0.00006 0.00019 0.00011 0.00014 0.00023 0.00015 0.00018 -0.00109 -0.00093 -0.00104 -0.00093 -0.00078 -0.00089 -0.00102 -0.00087 -0.00098 0.00173 0.00196 0.00197 0.00166 0.00189 0.00191 0.00191 0.00213 0.00215 0.00024 0.00002 0.00003 0.00035 0.00013 0.00014 0.00040 0.00017 0.00019 0.00000 -0.00013 -0.00008 0.00003 -0.00010 -0.00005 -0.00002 -0.00015 -0.00010 -0.00192 -0.00216 -0.00200 -0.00183 -0.00208 -0.00192 -0.00196 -0.00220 -0.00205 0.00001 -0.00006 -0.00007 0.00025 0.00019 0.00017 0.00018 0.00011 0.00010 -0.00009 0.00005 0.00005 0.00001 0.00015 0.00015 -0.00002 0.00013 0.00013 0.00018 0.00017 0.00003 0.00002 -0.00023 -0.00020 -0.00008 -0.00005 -0.00004 -0.00016 0.00015 0.00003 0.00003 -0.00006 -0.00016 -0.00025 0.00004 -0.00001 0.00005 0.00000 -0.00005 -0.00008 0.00007 0.00004 0.00006 0.00007 0.00003 0.00004 0.00007 0.00002 0.00016 0.00011 -0.00006 -0.00006 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 0.00001 0.00008 0.00006 2.39570 2.84579 2.80192 2.83286 2.77102 2.62668 1.93087 2.70843 2.72765 2.73768 2.93275 2.92516 2.11970 2.96731 2.07653 2.09949 2.95914 2.08392 2.92191 2.09403 2.09174 2.92749 2.09031 2.09667 2.96770 2.08180 2.09219 2.08890 2.08504 2.92087 2.09805 2.09225 2.92024 2.09231 2.09723 2.09680 2.09254 2.68504 2.68454 2.67957 2.68102 2.66621 2.06835 2.66838 2.06919 2.66579 2.06186 2.67012 2.06986 2.67071 2.07103 2.67498 2.07025 2.67262 2.07104 2.67364 2.07028 2.06987 2.06991 2.05519 1.97474 1.78613 2.13038 2.06514 2.08696 2.12014 2.10264 2.06012 1.89489 1.96554 1.93666 1.90933 1.88451 1.87121 1.85816 1.96851 1.89036 1.97467 1.89285 1.87680 1.97940 1.99092 1.84636 1.79712 1.91780 1.93373 1.96097 1.87419 1.92529 1.92145 1.91766 1.86121 1.94941 1.93425 1.89333 1.89143 1.91868 1.87538 1.86824 1.93680 1.89742 1.96530 1.91792 1.87753 1.82566 1.93533 1.93207 1.94671 1.95361 1.87170 1.93478 1.91356 1.91628 1.90540 1.92899 1.86342 1.95704 1.90786 1.90467 1.92749 1.90361 1.86053 1.92812 1.90581 1.92944 1.90786 1.92395 1.86749 2.13880 2.14326 2.00097 2.07800 2.12446 2.08048 2.09415 2.09931 2.08960 2.10066 2.09264 2.08988 2.09470 2.07916 2.10929 2.09194 2.09191 2.09902 2.09467 2.08098 2.10751 2.10364 2.08185 2.09766 2.09949 2.08817 2.09551 2.11227 2.07721 2.09370 2.09871 2.08839 2.09599 2.07734 2.10276 2.10308 2.08908 2.09705 2.09704 -2.86560 -0.74855 1.34920 1.33755 -2.82859 -0.73084 -1.45419 0.72145 2.79654 0.72280 2.89844 -1.30966 1.59828 -0.55249 -2.61400 -0.63097 -2.78174 1.43994 -1.96945 2.26355 0.13369 1.13137 -0.91881 -3.04868 -0.07907 3.08151 3.10379 -0.01882 -0.19056 2.93199 2.92518 -0.23545 2.62015 -0.54593 -0.49620 2.62090 2.05030 -1.10822 -1.11627 2.00840 3.13175 1.01650 -1.00525 0.98052 -1.13472 3.12671 -1.05038 3.11756 1.09581 -3.06746 1.10485 -0.95005 -0.95866 -3.06953 1.15875 1.08067 -1.03021 -3.08511 -2.69148 -0.53136 1.52949 1.41986 -2.70321 -0.64235 -0.66068 1.49943 -2.72290 2.28361 0.18288 -1.89233 0.13114 -1.96959 2.23838 -1.91850 2.26396 0.18874 -0.99421 1.11069 -3.13050 1.09373 -3.08456 -1.04256 3.13850 -1.03978 1.00221 0.97167 3.11520 -1.13939 3.10729 -1.03237 0.99622 -1.13097 1.01255 3.04115 0.30083 2.39396 -1.79203 2.43388 -1.75618 0.34101 -1.75672 0.33640 2.43360 0.96162 -1.13714 3.09600 -1.14811 3.03631 0.98627 3.09051 0.99174 -1.05830 -0.95935 1.13818 -3.09694 -3.09174 -0.99420 1.05385 1.15232 -3.03333 -0.98527 3.11190 -0.03325 -0.00583 3.13221 -3.11962 0.04898 -0.00255 -3.11714 3.12886 -0.00403 0.00410 -3.12879 -3.14019 -0.00687 -0.01548 3.11784 0.00830 3.14085 -3.12974 0.00280 0.00784 -3.13995 3.14058 -0.00721 0.00863 -3.13668 3.12311 -0.02220 0.01499 3.14158 -3.11820 0.00839 -0.00229 3.13592 -3.13475 0.00346 -0.00838 3.13827 3.13943 0.00290 -0.00620 3.13877 3.13914 0.00093 -0.00306 3.13348 -3.12958 0.00695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.009977 0.002090 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.866707e-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 R53 R54 R55 R56 R57 R58 R59 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 15 5 6 10 7 15 46 15 16 17 8 9 28 7 29 30 11 31 12 32 33 13 34 35 11 36 37 38 39 14 40 41 14 42 43 44 45 18 20 19 21 22 47 23 48 24 49 25 50 26 51 27 52 26 53 27 54 55 56 1.2677 1.506 1.4828 1.499 1.4664 1.39 1.0218 1.4332 1.4434 1.4487 1.5519 1.5479 1.1217 1.5703 1.0988 1.111 1.566 1.1028 1.5462 1.1081 1.1069 1.5492 1.1061 1.1095 1.5704 1.1016 1.1072 1.1054 1.1034 1.5456 1.1102 1.1072 1.5454 1.1072 1.1098 1.1096 1.1073 1.4208 1.4206 1.418 1.4187 1.4109 1.0945 1.412 1.095 1.4107 1.0911 1.413 1.0953 1.4133 1.0959 1.4155 1.0955 1.4143 1.0959 1.4148 1.0955 1.0953 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 5 5 6 7 7 15 15 15 16 2 2 2 8 8 9 2 2 2 7 7 29 3 3 3 6 6 11 5 5 5 12 12 32 5 5 5 13 13 34 2 2 2 11 11 36 7 7 7 10 10 38 8 8 8 14 14 40 9 9 9 14 14 42 12 12 12 13 13 44 1 1 3 4 4 18 4 4 19 16 16 22 17 17 23 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 10 10 15 46 46 16 17 17 8 9 28 9 28 28 7 29 30 29 30 30 6 11 31 11 31 31 12 32 33 32 33 33 13 34 35 34 35 35 11 36 37 36 37 37 10 38 39 38 39 39 14 40 41 40 41 41 14 42 43 42 43 43 13 44 45 44 45 45 3 4 4 18 20 20 19 21 21 22 47 47 23 48 48 24 49 49 25 50 50 26 51 51 27 52 52 26 53 53 27 54 54 24 55 55 25 56 56 117.7455 113.1313 102.3161 122.0646 118.3247 119.5725 121.4822 120.4655 118.0362 108.5595 112.624 110.9681 109.3908 107.973 107.2166 106.4755 112.7871 108.3052 113.1415 108.4435 107.5323 113.4127 114.0654 105.783 102.9642 109.8948 110.7966 112.3533 107.3818 110.3184 110.086 109.8751 106.6392 111.6899 110.8262 108.4784 108.3681 109.9371 107.4529 107.0376 110.9683 108.7105 112.6051 109.8972 107.5748 104.6007 110.8955 110.7013 111.5462 111.9221 107.2353 110.8507 109.6484 109.7928 109.179 110.5165 106.7618 112.1315 109.3131 109.1275 110.4415 109.0657 106.5987 110.4732 109.1881 110.555 109.313 110.2347 106.9992 122.5469 122.802 114.6418 119.06 121.7206 119.2046 119.9885 120.2759 119.7287 120.3572 119.8999 119.7426 120.0158 119.1274 120.8549 119.8589 119.8576 120.2654 120.0141 119.2289 120.7553 120.5296 119.2824 120.186 120.2904 119.6456 120.063 121.0235 119.0161 119.9601 120.2463 119.6571 120.0911 119.0235 120.4782 120.4981 119.6974 120.1518 120.1502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D164 D165 D166 D167 D168 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 15 15 15 46 46 46 7 7 46 46 16 16 17 17 15 15 17 17 15 15 16 16 2 2 2 9 9 9 28 28 28 2 2 2 8 8 8 28 28 28 2 2 2 29 29 29 30 30 30 3 3 3 6 6 6 31 31 31 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 8 8 8 40 40 40 41 41 41 9 9 9 42 42 42 43 43 43 4 4 20 20 4 4 18 18 4 4 21 21 4 4 19 19 16 16 47 47 17 17 48 48 16 16 49 49 17 17 50 50 18 18 51 51 19 19 52 52 20 20 53 53 21 21 54 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 8 9 28 8 9 28 7 29 30 7 29 30 11 36 37 11 36 37 6 11 31 6 11 31 1 4 1 4 1 3 1 3 18 20 18 20 19 21 19 21 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 3 11 31 3 11 31 3 11 31 10 38 39 10 38 39 10 38 39 14 40 41 14 40 41 14 40 41 14 42 43 14 42 43 14 42 43 7 38 39 7 38 39 7 38 39 13 44 45 13 44 45 13 44 45 12 44 45 12 44 45 12 44 45 22 47 22 47 24 49 24 49 23 48 23 48 25 50 25 50 26 51 26 51 27 52 27 52 26 53 26 53 27 54 27 54 24 55 24 55 25 56 25 56 22 55 22 55 23 56 23 -164.1618 -42.8736 77.3323 76.708 -162.0037 -41.7978 -83.2692 41.3951 160.2857 41.4237 166.0881 -75.0213 91.4697 -31.7583 -149.8706 -36.2237 -159.4516 82.436 -112.9317 129.6088 7.5819 64.8085 -52.651 -174.6779 -4.4936 176.5873 177.7936 -1.1255 -10.9531 167.9629 167.56 -13.524 150.1946 -31.2175 -28.3534 150.2345 117.4241 -63.5345 -64.0124 115.0289 179.4542 58.2676 -57.5726 56.1994 -64.9871 179.1726 -60.1638 178.6496 62.8094 -175.7513 63.309 -54.4301 -54.9379 -175.8775 66.3833 61.9044 -59.0352 -176.7744 -154.1482 -30.3913 87.6933 81.4054 -154.8376 -36.753 -37.7957 85.9612 -155.9542 130.7422 10.3663 -108.5358 7.4183 -112.9576 128.1403 -110.0311 129.5929 10.6908 -56.9777 63.6372 -179.366 62.6458 -176.7393 -59.7425 179.8002 -59.5849 57.4119 55.6728 178.4954 -65.2773 178.0324 -59.145 57.0823 -64.7992 58.0235 174.2507 17.3462 137.2873 -102.5612 139.5558 -100.5031 19.6485 -100.5406 19.4005 139.552 55.0965 -65.1499 177.3921 -65.7964 173.9571 56.4992 177.0627 56.8162 -60.6417 -54.9616 65.21 -177.4449 -177.1439 -56.9723 60.3728 66.0242 -173.8043 -56.4591 178.2883 -1.9148 -0.3357 179.4612 -178.7278 2.8178 -0.1418 -178.5962 179.2727 -0.222 0.226 -179.2686 -179.9211 -0.3905 -0.8773 178.6533 0.4734 179.9577 -179.3238 0.1605 0.4519 -179.9012 179.9376 -0.4155 0.4914 -179.7223 178.9395 -1.2742 0.8546 179.9981 -178.6687 0.4747 -0.1274 179.6787 -179.607 0.199 -0.4775 179.8109 179.877 0.1654 -0.3563 179.8377 179.8594 0.0534 -0.177 179.5346 -179.3167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.2655999999998 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-0.00017 -0.00005 0.00013 -0.00002 0.00005 -0.00004 0.00032 0.00002 0.00004 0.00000 0.00003 0.00002 -0.00576 -0.00668 0.00296 0.00319 -0.00610 0.00032 -0.00003 -0.00110 0.00102 0.00743 0.00138 -0.00119 -0.00419 -0.00084 -0.00330 0.00914 0.00597 0.00281 0.00109 0.00099 0.00420 0.00301 0.00701 0.00118 -0.02858 -0.00329 0.02194 0.08546 0.01592 -0.03488 0.00930 -0.01641 0.00964 -0.06178 0.02133 -0.02287 -0.01935 -0.00193 -0.02732 -0.01028 0.00753 -0.00235 0.02971 -0.01004 -0.02845 -0.06871 0.02737 0.00636 -0.10153 0.13723 0.01334 -0.00396 -0.00051 0.03221 0.02080 -0.00258 -0.01196 0.00328 -0.00264 -0.00244 0.00032 0.00203 0.00034 0.00084 -0.00276 -0.00411 0.00484 -0.00545 -0.00704 0.00177 -0.00684 -0.00170 -0.00382 -0.01413 0.00540 0.01062 0.10012 -0.04065 0.60570 -0.10316 -0.10558 -0.24926 0.11435 -0.03925 -0.02382 0.24952 -0.11030 -0.16901 -0.13330 -0.27600 -0.45112 0.03675 -0.06028 -0.07484 -0.14901 0.08143 0.02973 -0.04305 -0.04088 0.16732 -0.23447 -0.41900 -0.07097 -0.60924 -0.15219 0.03675 0.38634 -0.16348 -0.09442 -0.13095 -0.01842 -0.08945 -0.21383 -0.12511 -0.09406 0.10427 0.04108 -0.35057 0.30607 0.18249 -0.00463 0.66465 0.09063 0.26836 0.14291 0.41525 0.19885 0.09916 0.52812 -0.18384 0.67585 -0.01721 0.11030 -0.23532 -0.00098 -0.20437 0.14654 -0.04619 0.36527 0.16141 0.21771 0.45939 -0.20113 0.06105 1.25398 0.13642 0.45295 -0.20703 -1.59358 0.06499 0.33801 1.62980 -0.19518 0.00101 0.63343 0.63351 0.11279 0.24101 -0.16066 0.21206 0.01708 -0.10939 -0.09901 -0.59327 -0.12392 0.30172 0.32323 -0.13526 0.66178 0.28976 0.00467 0.38874 -0.16160 -0.18901 0.02400 0.02322 0.16563 -0.22271 0.33631 0.21223 -0.18359 0.14093 -0.44449 0.20933 0.66947 -0.05787 -0.01516 -0.74648 -0.10279 -0.27542 0.04048 -0.25176 -2.31175 -1.76236 0.65435 -1.00223 -1.24967 0.78096 0.22014 -0.86788 0.81373 1.07746 0.41533 0.66093 0.11451 -0.02259 0.08501 -0.22828 -0.40393 -0.18250 -0.22927 0.03710 0.06767 -0.06566 -0.25427 0.08119 0.23602 0.05185 -0.25628 -0.95632 -0.36664 0.21716 -0.18860 -0.32192 0.15965 -0.08894 0.00899 -0.09091 0.07936 0.05485 0.08041 -0.15811 -0.34927 -0.65219 0.09041 0.46714 -0.16649 0.36619 -0.14345 -0.11405 0.37427 -0.70723 -1.08635 -1.85428 0.28717 -0.73572 0.00227 0.57843 -0.65259 -0.15325 0.04114 0.29217 -1.25447 0.13943 0.44772 -0.56413 -1.72263 -2.74994 -0.07093 -0.20884 0.86673 -0.60327 -0.08098 0.35830 -0.41875 0.02357 -0.00158 -1.70729 0.67091 0.56753 0.16389 -0.71288 0.08255 -0.01121 -0.08852 0.05906 0.01378 0.00570 0.05501 0.13318 -0.00460 0.02343 -0.00258 -0.00867 0.00463 -0.00037 -0.00347 -0.00899 0.01282 0.00512 -0.00356 -0.00289 0.00675 -0.00906 0.00366 -0.03638 -0.00307 -0.01148 -0.01825 -0.03264 -0.00571 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 0.8058 2.2459 -2.4554 3.4238 -153.9544 -153.3764 -159.0637 -9.4099 5.3816 1.4896 1.5104 2.0885 -3.5989 -9.4099 5.3816 1.4896 -88.7179 19.2006 1.0085 -50.3702 -21.5218 17.4077 -23.9958 14.2733 -1.7510 18.7454 -16647.7387 -2363.4736 -1595.0041 401.3818 -149.4804 384.4131 375.9644 93.4545 438.7381 -3195.5587 -3058.4644 -676.3377 84.1597 24.2122 63.0878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.2655999999998 AuxInfo=1/0/N:14,26,27,12,13,22,24,23,25,8,9,18,20,19,21,11,10,6,7,5,16,17,15,3,2,4,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(21,22)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,21.3,22.3,23.3,27.1/rA:56O1NNNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s6;s5;s5;s2;s7s10;s8;s9;s12s13;s1s3s4;s4;s4;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3271957 0.0824376 0.0712017 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= 305 305 306 306 306 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 24310 NPrTT= 122919 LenC2= 19363 LenP2D= 58343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 8.47D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 307 307 307 307 307 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1131.25377076056 -1131.21585549620 0.037915264357 -1131.62143008524 -0.405574589037 -1131.49496369758 0.126466387658 -1131.74910671286 -0.254143015277 -1131.79362688518 -0.044520172322 -1131.79455886049 -0.000931975305 -1131.79482319965 -0.000264339166 -1131.79483781317 -0.000014613512 -1131.79465941502 0.000178398148 -1131.79466811520 -0.000008700184 -1131.79466432431 0.000003790895 -1131.79466948531 -0.000005161001 -1131.79466962571 -0.000000140405 -1131.79466962859 -0.000000002875 -1131.79466962868 -0.000000000091 -1131.79466962879 -0.000000000116 -1131.79466963 17 1.126665664860e+03 -7.377074604928e+03 2.746116949787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 402653184 MDV= 402432387 LenX= 402432387 LenY= 402324362 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. 3.17009831e-01 8.83591654e-01 -9.66043245e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008936351 -0.052334846 0.036415295 0.004297685 -0.015692538 0.006516096 -0.002015848 -0.012552352 0.008822184 0.000478718 0.006319274 -0.000989873 -0.002564429 0.014224041 -0.005455118 0.005422207 0.010932163 -0.000837620 -0.011243668 -0.000231857 0.004523234 -0.001292199 -0.003000963 -0.001331580 -0.002558298 -0.002210225 0.001781114 0.003082417 0.012125999 -0.007150093 0.002590020 -0.009329586 -0.004083364 0.006553167 -0.001774780 -0.004750268 0.002185112 0.001172052 0.007890236 0.006248289 -0.001965341 0.002725871 -0.005260309 0.049621297 -0.032930763 0.016226752 0.005784207 -0.006168315 0.004674206 -0.017530897 0.006081257 0.001881757 0.004719053 -0.000540566 -0.002221799 -0.004544522 -0.001784836 0.007230488 -0.008656180 -0.002930240 0.002482322 -0.002480492 0.005435535 -0.008218871 0.005824427 0.002224636 -0.006781978 0.000816888 -0.010118618 -0.001301311 -0.008795495 0.001196388 0.005290577 0.010481703 0.004011582 -0.009480007 -0.004672016 0.003666875 -0.000444501 0.010667395 -0.004667772 0.001291941 -0.001419516 0.000908096 -0.000293620 0.000670848 -0.005947210 -0.005777213 -0.004017775 0.000045908 -0.005403478 0.011572443 -0.007904810 -0.001711446 0.000949772 0.002379655 0.002709040 -0.000934699 0.001474373 0.003240083 -0.001043033 0.000954351 0.000271861 -0.000283226 -0.003041099 -0.003411625 0.003868593 0.002733205 -0.001600023 -0.002776899 -0.001185181 -0.002718860 0.001205670 0.000739238 0.001910420 -0.000834712 0.001139324 -0.001191573 -0.001554110 0.001121876 0.000969750 -0.000057260 -0.000890437 0.000129766 0.000479741 0.001082121 -0.000449844 -0.001954909 -0.000893695 -0.000805853 0.001808629 -0.000767826 0.001234298 -0.000955444 0.000685308 -0.003329803 0.003724591 -0.001122474 0.001281566 0.003519536 -0.000789471 -0.000461197 -0.003208437 -0.000072002 -0.001861807 0.001987519 -0.000316973 0.001122431 -0.001809237 0.002770908 -0.003298987 0.002758607 0.001120986 -0.001735151 0.000437819 -0.003365115 -0.000251492 -0.004039236 0.000086440 0.001446789 0.003140973 0.001554042 -0.005191363 -0.002243926 0.001938358 -0.000311460 0.004091268 -0.001989176 0.052334846 0.008341802 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1131.80876683559 -1131.80879801860 -0.000031183009 -1131.80879785870 0.000000159902 -1131.80879813976 -0.000000281063 -1131.80879817131 -0.000000031549 -1131.80879818050 -0.000000009191 -1131.80879818128 -0.000000000775 -1131.80879818126 0.000000000017 -1131.80879818 8 1.125898541567e+03 -7.374572217981e+03 2.745257276209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 402653184 MDV= 402432387 LenX= 402432387 LenY= 402324362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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80.070296 105.845302 1.125898541567D+03 PT76286.900S 2017-11-12T06:02:05.000+01:00 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 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 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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|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13240 0.85929 0.96629 0.83702 1.28864 1.06379 1.07468 0.43007 0.26741 0.34006 1.15955 0.83066 0.84020 0.79481 0.92519 1.16183 0.88047 0.11455 0.37142 0.05115 1.15913 0.83117 0.81821 0.72949 0.94753 1.06233 1.10732 0.14553 0.28666 0.35861 1.15911 0.83104 0.80507 0.78413 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1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13250 0.85922 0.97005 0.85747 1.26198 1.05006 1.07612 0.42714 0.31072 0.33815 1.15947 0.83077 0.83305 0.78689 0.97346 1.12981 0.88599 0.15187 0.31145 0.04255 1.15911 0.83118 0.81785 0.72979 0.96343 1.09531 1.06505 0.15589 0.33085 0.29107 1.15910 0.83106 0.80481 0.78052 0.95214 1.02130 1.12761 0.14615 0.20221 0.33651 1.17441 0.81408 0.73170 0.54767 0.84455 0.86016 0.86487 0.01720 0.07844 -0.00184 1.17435 0.81408 0.73263 0.65277 0.79728 0.89576 0.93677 0.10352 0.13545 0.24172 1.17437 0.81409 0.73317 0.54446 0.76012 0.92120 0.90610 -0.02736 0.13118 0.08641 1.17431 0.81415 0.72411 0.62766 0.85378 0.90176 0.90053 0.08206 0.17719 0.17893 1.17428 0.81419 0.72209 0.63990 0.90110 0.90155 0.86004 0.15686 0.18140 0.09895 1.17436 0.81414 0.73347 0.63632 0.89204 0.91020 0.82053 0.12400 0.20203 0.10556 1.17432 0.81420 0.72476 0.62735 0.87459 0.91428 0.86576 0.14547 0.25033 0.12080 1.17430 0.81426 0.72220 0.62744 0.89730 0.89381 0.86289 0.15952 0.17169 0.07539 1.17430 0.81423 0.72166 0.63531 0.85588 0.89440 0.90269 0.06788 0.17487 0.16826 1.17430 0.81428 0.72370 0.62179 0.87540 0.91347 0.86423 0.11935 0.19422 0.08227 1.17447 0.81436 0.78845 0.15658 0.83943 0.83028 0.82618 0.13419 0.09994 0.12288 1.17441 0.81407 0.76434 0.32671 0.82984 0.92288 0.80934 -0.04330 -0.15724 0.15281 1.17438 0.81399 0.75707 0.40265 0.86361 0.84492 0.86140 0.14539 -0.11338 -0.01649 1.17435 0.81406 0.75162 0.53200 0.88919 0.93427 0.80239 0.07127 0.19553 0.20265 1.17440 0.81402 0.75466 0.53728 0.81963 0.93887 0.85127 0.18542 0.15824 0.11008 1.17436 0.81406 0.75414 0.53395 0.91875 0.90263 0.79873 0.13590 0.09576 0.21353 1.17439 0.81402 0.75323 0.53476 0.83029 0.89986 0.88329 0.24059 0.01538 0.21148 1.17441 0.81414 0.75485 0.52575 0.89699 0.92010 0.78760 0.13338 0.00529 0.21166 1.17442 0.81415 0.75612 0.52800 0.81956 0.90416 0.87924 0.20465 -0.04903 0.17535 1.17442 0.81413 0.75545 0.53039 0.88259 0.93689 0.78403 0.00633 0.14004 0.19958 1.17442 0.81415 0.75597 0.52628 0.81359 0.92818 0.86128 0.16325 0.11634 0.05679 1.17440 0.81418 0.75346 0.53153 0.89923 0.91029 0.79798 0.13299 0.01022 0.23180 1.17442 0.81417 0.75534 0.54198 0.80831 0.92733 0.86564 0.15197 0.09990 0.10347 0.51601 0.30631 0.51796 0.23470 0.51461 0.29043 0.51270 0.19894 0.51106 0.28102 0.51723 0.29209 0.51687 0.27817 0.51120 0.28279 0.51783 0.26930 0.51707 0.26099 0.51358 0.26478 0.51538 0.24368 0.51329 0.29695 0.51502 0.28691 0.51490 0.28541 0.51324 0.29346 0.51330 0.29661 0.51524 0.28750 0.49242 0.18949 0.51538 0.23054 0.51270 0.22129 0.51127 0.21191 0.51258 0.22092 0.51636 0.26085 0.51500 0.25272 0.51617 0.25980 0.51499 0.25129 0.51603 0.25777 0.51506 0.25143 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.283409 -0.105308 -0.439524 -0.361407 0.068754 -0.484323 -0.043733 -0.434464 -0.450362 -0.412650 -0.511861 -0.398805 -0.409482 -0.383011 0.213237 0.406148 0.266473 -0.367339 -0.343862 -0.341810 -0.357295 -0.224167 -0.206613 -0.223851 -0.210256 -0.256081 -0.242529 0.177678 0.247344 0.194963 0.288367 0.207917 0.190680 0.204964 0.206013 0.212870 0.221948 0.221638 0.240936 0.189761 0.198077 0.199694 0.193299 0.190089 0.197255 0.318081 0.254083 0.266009 0.276816 0.266504 0.222794 0.232281 0.224034 0.233717 0.226202 0.233514 0.00000 -6.63711159e-02 9.26271238e-01 -1.17730231e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1687 2.3543 -2.9924 3.8113 -153.3792 -152.8067 -158.6792 -8.9051 5.0666 0.2945 1.5758 2.1483 -3.7242 -8.9051 5.0666 0.2945 -120.2225 11.3828 -4.0154 -62.4214 -27.0744 22.2525 -37.8457 11.4554 -0.4262 26.3509 -15746.4948 -2309.4070 -2090.8212 461.3066 -36.1184 498.9154 535.4053 171.0203 615.9316 -3031.6879 -2876.2795 -737.3532 125.7657 47.7406 121.5727 0 -1131.8087982 9.322E-9 1.582E-5 1.1715893,1.5972447,-2.768834,-6.6206929,3.7669301,0.2189335 C01 [X(C23H29N3O1)] -0.0663711 0.9262712 -1.1773023 @ 0.000018676 -0.000028408 0.000004725 -0.000112223 -0.000031747 0.000054279 0.000037541 -0.000011391 -0.000018579 -0.000002246 0.000011381 -0.000025083 0.000021667 0.000023361 0.000007884 0.000006197 0.000033428 0.000015349 0.000010083 -0.000039850 -0.000030391 0.000025024 -0.000014683 0.000004550 0.000001945 -0.000014580 -0.000011100 0.000045786 0.000014374 -0.000045786 -0.000026879 0.000008197 -0.000006374 0.000020919 0.000006446 -0.000010610 0.000009489 0.000004378 -0.000020427 -0.000025283 0.000002491 0.000025939 0.000004518 0.000032016 0.000029340 -0.000005416 -0.000005441 0.000000767 0.000004230 -0.000022038 -0.000011511 -0.000004618 0.000001574 0.000010826 -0.000011799 0.000001928 0.000008912 0.000004901 -0.000015357 -0.000013967 0.000004687 0.000021753 -0.000003352 -0.000002722 -0.000003189 -0.000001689 -0.000000370 0.000003973 0.000004261 -0.000008074 -0.000003541 0.000000953 0.000006855 -0.000002509 0.000012933 0.000000230 -0.000008029 -0.000001033 -0.000002158 0.000002473 -0.000001439 -0.000005540 0.000012756 -0.000005762 0.000002825 -0.000004481 0.000018432 0.000014554 0.000009580 0.000007093 -0.000007607 0.000011814 -0.000007805 0.000007075 0.000005457 -0.000004528 -0.000015626 -0.000000439 -0.000006174 -0.000011844 0.000005653 -0.000004468 0.000002665 -0.000006164 0.000010588 0.000005589 -0.000002850 -0.000014176 0.000002629 -0.000003988 0.000002286 0.000001329 0.000002513 0.000006085 0.000003059 -0.000003347 0.000004884 -0.000010117 -0.000000225 -0.000004355 0.000000130 0.000000569 0.000001858 0.000006962 0.000000974 0.000007408 -0.000001488 -0.000004319 -0.000003558 0.000002686 0.000005239 0.000007616 -0.000003315 -0.000003168 -0.000005095 0.000007770 0.000010409 0.000009043 -0.000004607 -0.000002922 0.000000813 0.000001117 0.000002177 -0.000003441 -0.000012806 0.000003541 -0.000003768 -0.000003814 0.000004054 0.000004511 -0.000000125 -0.000002922 -0.000001569 0.000000530 0.000000674 0.000002318 0.000000231 -0.000003929 -0.000004644 -0.000001143 -0.000000922 0.000005561 -0.000000435 -0.000005404 -0.000002220 -0.000001643 0.000002661 0.000003692 334.2655999999998 AuxInfo=1/0/N:14,26,27,12,13,22,24,23,25,8,9,18,20,19,21,11,10,6,7,5,16,17,15,3,2,4,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(21,22)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,21.3,22.3,23.3,27.1/rA:56O1NNNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s6;s5;s5;s2;s7s10;s8;s9;s12s13;s1s3s4;s4;s4;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000209638 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C23H29N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.2655999999998 0 1 AuxInfo=1/0/N:14,26,27,12,13,22,24,23,25,8,9,18,20,19,21,11,10,6,7,5,16,17,15,3,2,4,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(21,22)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,21.3,22.3,23.3,27.1/rA:56O1NNNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s6;s5;s5;s2;s7s10;s8;s9;s12s13;s1s3s4;s4;s4;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28505.inp" -scrdir="/scratch/" chk=000209638-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000209638 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000522 0.000085 0.060067 0.023159 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.124888e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2371.6075988173 328 764 328 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 56 56 56 1.00e+00 60 F C23H29N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.2655999999998 AuxInfo=1/0/N:14,26,27,12,13,22,24,23,25,8,9,18,20,19,21,11,10,6,7,5,16,17,15,3,2,4,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(21,22)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,21.3,22.3,23.3,27.1/rA:56O1NNNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s6;s5;s5;s2;s7s10;s8;s9;s12s13;s1s3s4;s4;s4;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3271957 0.0824376 0.0712017 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= 24310 NPrTT= 122919 LenC2= 19363 LenP2D= 58343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 8.47D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 307 307 307 307 307 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1131.28196044520 -1131.17133509659 0.110625348610 -1131.60801324684 -0.436678150247 -1131.51492883809 0.093084408753 -1131.73888374779 -0.223954909700 -1131.80756945915 -0.068685711363 -1131.80833308520 -0.000763626044 -1131.80868740948 -0.000354324280 -1131.80870088502 -0.000013475549 -1131.80869764600 0.000003239023 -1131.80870793223 -0.000010286225 -1131.80870606428 0.000001867947 -1131.80870856047 -0.000002496193 -1131.80870862894 -0.000000068465 -1131.80870863397 -0.000000005029 -1131.80870863459 -0.000000000626 -1131.80870863460 -0.000000000012 -1131.80870863463 -0.000000000024 -1131.80870863 18 1.125898792809e+03 -7.374572372234e+03 2.745257271972e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345898 IEndB= 345898 NGot= 402653184 MDV= 402431839 LenX= 402431839 LenY= 402323814 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652292 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= 660000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 5.19D+02 1.02D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 1.17D+02 2.60D+00. 168 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 4.37D-01 5.35D-02. 168 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 1.70D-04 8.52D-04. 98 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 3.34D-08 2.15D-05. 7 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 3.78D-12 1.33D-07. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 2.02D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 780 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.727 -10.886 292.843 -2.264 -13.873 202.245 483.183 -8.945 547.936 -0.587 -53.013 383.001 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13325S 2017-11-12T06:58:46.000+01:00 -18.72311 -14.03952 -14.01862 -13.98230 -10.02135 -9.96129 -9.94555 -9.93208 -9.92440 -9.92380 -9.92320 -9.92282 -9.92266 -9.91970 -9.91479 -9.91193 -9.90036 -9.89878 -9.89816 -9.89600 -9.89460 -9.89378 -9.88597 -9.88509 -9.88461 -9.88352 -9.88018 -0.95500 -0.87233 -0.85040 -0.82863 -0.78783 -0.76190 -0.74276 -0.69584 -0.69186 -0.69135 -0.66934 -0.66525 -0.66142 -0.64803 -0.64131 -0.58207 -0.56895 -0.56227 -0.55583 -0.54159 -0.53937 -0.52752 -0.51800 -0.50743 -0.49806 -0.48473 -0.47810 -0.45289 -0.44745 -0.43891 -0.42916 -0.42247 -0.40645 -0.40607 -0.39637 -0.39257 -0.39025 -0.38681 -0.38478 -0.38119 -0.37614 -0.36995 -0.36527 -0.36072 -0.35175 -0.34626 -0.34206 -0.33170 -0.32948 -0.32821 -0.31951 -0.31603 -0.31346 -0.31054 -0.30641 -0.30230 -0.29722 -0.29638 -0.29026 -0.28521 -0.27001 -0.26057 -0.25961 -0.25060 -0.24628 -0.24168 -0.21961 -0.21097 -0.20527 -0.18221 -0.15682 -0.06087 -0.05644 -0.03284 -0.02736 0.01718 0.06353 0.07239 0.07610 0.08011 0.08684 0.09056 0.09821 0.10183 0.10752 0.10860 0.11001 0.11401 0.11639 0.11855 0.12135 0.12811 0.13281 0.13469 0.13859 0.13987 0.14341 0.14603 0.14751 0.15126 0.15185 0.15662 0.16110 0.16337 0.16836 0.17388 0.18046 0.18270 0.19040 0.19389 0.19717 0.20047 0.20219 0.20839 0.21035 0.21133 0.21679 0.22280 0.22727 0.22937 0.23320 0.23472 0.24138 0.24899 0.25263 0.25638 0.25739 0.26781 0.27206 0.27473 0.27638 0.27775 0.28343 0.28825 0.29284 0.29771 0.29938 0.31238 0.31449 0.31797 0.31945 0.32192 0.32905 0.33005 0.33779 0.34023 0.34368 0.34532 0.35055 0.35359 0.35865 0.36404 0.36727 0.37026 0.37466 0.37529 0.38210 0.38490 0.38783 0.39208 0.39569 0.39919 0.40296 0.40789 0.41320 0.42435 0.42583 0.42838 0.43040 0.43864 0.44399 0.44586 0.44874 0.44983 0.45186 0.45859 0.47041 0.47363 0.47916 0.49013 0.49312 0.49668 0.50404 0.51134 0.51923 0.53637 0.53735 0.54795 0.55425 0.55869 0.58203 0.58940 0.59362 0.60548 0.61427 0.62697 0.62885 0.63465 0.65159 0.65946 0.66874 0.67753 0.68228 0.68708 0.69690 0.70688 0.71629 0.72670 0.74198 0.75022 0.78634 0.79306 0.82234 0.83752 0.85102 0.86345 0.87291 0.88502 0.89491 0.90211 0.91306 0.91758 0.92549 0.92919 0.94180 0.94687 0.94892 0.96430 0.96831 0.97785 0.97987 0.99036 1.00777 1.01539 1.02189 1.02977 1.03549 1.05867 1.06397 1.07350 1.08040 1.09211 1.10458 1.11231 1.11907 1.12553 1.13556 1.14536 1.15680 1.16156 1.16925 1.19027 1.19226 1.20229 1.20700 1.21796 1.23042 1.25801 1.26391 1.27737 1.29434 1.30507 1.34446 1.35669 1.36446 1.41808 1.47866 1.49237 1.50298 1.51468 1.56094 1.57270 1.65442 1.71142 22.28224 22.34726 22.42263 22.46752 22.51920 22.53223 22.54492 22.56178 22.56728 22.59700 22.60755 22.61726 22.62057 22.64231 22.64586 22.65847 22.66989 22.68477 22.69092 22.69469 22.70662 22.75618 22.78108 31.51707 31.57117 31.58223 41.57074 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.283288 -0.105388 -0.439375 -0.361443 0.068636 -0.484132 -0.044040 -0.434562 -0.450156 -0.412469 -0.511767 -0.398527 -0.409494 -0.383140 0.212893 0.406130 0.266501 -0.367307 -0.343746 -0.341879 -0.357402 -0.224143 -0.206662 -0.223804 -0.210215 -0.256089 -0.242506 0.177676 0.247330 0.194930 0.288519 0.207921 0.190690 0.204945 0.205951 0.212837 0.221889 0.221624 0.240915 0.189685 0.198042 0.199692 0.193283 0.190086 0.197249 0.318105 0.254056 0.265990 0.276863 0.266580 0.222803 0.232287 0.224037 0.233675 0.226215 0.233499 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 N N N C C C C C C C C C C C C C C C C C C C C C C C -0.283288 -0.105388 -0.121270 -0.361443 0.246312 -0.041872 0.244479 -0.035951 -0.039259 0.022258 -0.049228 -0.010800 -0.016518 0.004196 0.212893 0.406130 0.266501 -0.113251 -0.077756 -0.065017 -0.090822 -0.001340 0.025625 0.000232 0.023460 -0.029875 -0.009007 0.00000 1.35059622e-01 1.46202559e+00 3.04709434e-01 3.27727258e+02 -1.08856010e+01 2.92843241e+02 -2.26350914e+00 -1.38733198e+01 2.02245097e+02 -13.8790 -1.5862 -0.0007 0.0006 0.0007 3.5988 8.0640 16.0502 24.7728 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.3566 15.6039 23.7731 27.9098 41.0527 48.8152 56.4584 69.5113 74.0385 82.0295 120.0677 122.3729 178.1778 199.1111 212.0414 230.2064 245.2598 265.6754 302.1249 305.4828 321.4285 346.0926 367.2787 398.3309 406.0613 408.7170 416.1004 429.1708 442.2963 450.2295 469.0567 501.9348 507.7276 515.0724 541.2756 593.0160 612.2713 615.2862 647.9383 659.1471 667.1667 693.0850 697.2649 702.7593 750.5249 758.5444 762.2801 781.9820 783.3015 801.4226 832.3827 836.7382 849.8710 854.4025 872.3279 886.7317 891.9912 902.4442 908.8354 920.4883 925.8798 928.6241 951.4155 964.6646 976.4851 977.5856 984.0745 986.8181 988.6494 994.6306 996.3158 1023.2093 1028.0324 1037.4617 1042.4819 1050.8729 1055.8707 1061.6509 1076.5053 1077.5408 1091.7406 1109.5889 1117.8459 1126.0301 1145.6713 1171.6865 1172.0624 1175.7967 1179.4514 1190.9482 1193.5336 1204.2406 1225.6780 1233.4855 1238.3934 1252.8328 1255.9562 1259.6928 1275.9078 1284.4155 1292.2522 1302.9523 1307.5029 1311.3963 1312.7428 1321.0663 1326.2667 1330.7154 1336.0672 1338.7106 1341.1049 1343.5938 1365.5704 1371.5098 1384.0387 1435.5699 1443.9538 1458.5169 1461.0246 1461.4201 1468.3818 1470.9902 1473.6847 1478.0945 1480.0374 1481.1141 1483.3989 1489.4205 1583.2071 1590.5620 1601.6186 1606.5369 1620.6945 2831.3193 2956.9472 2963.6351 2966.7797 2967.7406 2970.5479 2980.0122 2988.1481 3009.0258 3026.3933 3028.1250 3034.7340 3038.3891 3047.0066 3050.3751 3069.8463 3090.0220 3114.2970 3125.6001 3130.2405 3135.7084 3137.6686 3150.4720 3151.9387 3158.0210 3164.6815 3170.4140 3195.1254 3534.8150 4.5542 4.0798 3.5859 4.2003 5.0417 3.7178 3.8319 3.5534 4.2136 4.7936 2.6051 4.3781 4.1516 3.5349 1.8846 3.7145 4.1920 4.2418 4.1490 2.4006 3.2919 2.7671 6.6683 2.5848 2.8825 2.9021 4.4123 3.0692 3.1110 2.9269 2.0347 1.7215 3.1775 3.4655 1.2765 4.6292 6.2558 6.3344 4.7731 3.8190 4.6269 1.9692 3.5155 3.0245 2.3956 2.1517 1.7659 1.5731 2.2939 2.0191 1.2526 2.8052 1.2534 1.7107 2.5159 2.2324 1.4971 1.4862 2.6903 2.1186 1.8846 2.2294 2.4610 1.3848 1.4975 2.7072 1.5477 3.5309 5.1814 1.7860 1.6744 2.2205 2.2223 2.3708 2.4130 1.5120 2.1049 1.5122 1.5550 1.7893 1.5857 2.8346 2.0980 2.4113 2.3288 1.0503 1.0529 1.4609 1.1336 1.2881 1.2056 1.4782 2.2090 3.0840 1.3611 1.3232 1.3553 1.2511 1.2627 3.5235 1.3232 1.2203 1.2864 1.4227 1.3108 1.4104 1.3534 1.3869 1.4180 1.5354 1.4674 1.4633 1.4586 7.1861 8.8673 2.2674 2.3864 1.0868 1.0885 1.0896 1.0859 1.0964 1.0850 2.3629 1.4536 1.1664 1.4012 1.7064 6.1514 6.4357 6.1487 6.7875 7.5198 1.0808 1.0722 1.0628 1.0606 1.0641 1.0612 1.0613 1.0678 1.0623 1.0973 1.0953 1.1008 1.1030 1.1031 1.0893 1.0967 1.0994 1.0919 1.0846 1.0850 1.0895 1.0884 1.0929 1.0938 1.0968 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