Gaussian 09 GINC-KIMIK2021 CBGUSER 000019125 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 286.2194999999998 0 1 AuxInfo=1/0/N:19,16,17,22,23,13,14,10,9,20,21,18,15,7,8,5,11,4,12,6,3,2,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:1.3,2.3,3.3,6.3,7.3,17.3,19.3,22.1/rA:50OO1NCCCCCCCC3C3C3C3CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s5s6;s4;s5s9;s6;s1s2s6;s11;s11;s1;s13;s14;s3s15;s16s17;s3;s3;s20;s21s22;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s16;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3194.inp" -scrdir="/scratch/" chk=000019125.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000019125 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 12 15 12 18 20 21 6 7 9 24 7 8 10 25 8 11 12 26 27 28 29 10 30 31 32 33 13 14 16 34 17 35 18 36 37 19 38 19 39 40 41 42 22 43 44 23 45 46 23 47 48 49 50 1.3634 1.4312 1.2236 1.4555 1.4626 1.4626 1.5668 1.5359 1.5448 1.0936 1.5232 1.5441 1.5359 1.0918 1.562 1.4915 1.5041 1.0938 1.0956 1.0971 1.0934 1.5334 1.0906 1.0973 1.0946 1.0958 1.3948 1.395 1.3949 1.0858 1.3949 1.0859 1.5203 1.0956 1.0968 1.3947 1.0862 1.395 1.0861 1.097 1.0972 1.086 1.5214 1.0976 1.0945 1.5217 1.0945 1.0976 1.5255 1.0965 1.0947 1.0947 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 18 18 20 6 6 6 7 7 9 7 7 7 8 8 10 4 4 4 8 8 11 4 4 4 5 5 26 5 5 5 6 6 28 4 4 4 10 10 30 5 5 5 9 9 32 6 6 13 1 1 2 11 11 16 11 11 17 1 1 1 18 18 36 13 13 19 14 14 19 3 3 3 15 15 40 16 16 17 3 3 3 22 22 43 3 3 3 23 23 45 20 20 20 23 23 47 21 21 21 22 22 49 1 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 20 21 21 7 9 24 9 24 24 8 10 25 10 25 25 8 11 12 11 12 12 5 26 27 26 27 27 6 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 13 14 14 2 6 6 16 34 34 17 35 35 18 36 37 36 37 37 19 38 38 19 39 39 15 40 41 40 41 41 17 42 42 22 43 44 43 44 44 23 45 46 45 46 46 23 47 48 47 48 48 22 49 50 49 50 50 115.4509 112.4408 112.4389 105.0492 102.1961 111.3863 115.0135 100.3709 113.514 112.9403 102.557 101.8377 115.6225 108.6659 113.4961 113.4896 100.7065 113.8461 110.358 112.6935 111.038 108.109 93.4065 114.3634 113.0991 113.1234 113.1954 109.0695 103.9417 108.9333 108.4785 111.3466 116.3591 107.5426 103.2432 116.2665 109.6971 111.5283 109.3397 106.6667 102.7473 112.5786 111.0163 112.1236 110.1901 108.1517 119.9976 120.0004 120.002 126.4103 109.5337 124.056 120.001 122.5063 117.4376 119.9933 122.0018 117.9831 108.7502 110.313 108.5626 112.3912 108.7395 108.0015 120.0025 120.0253 119.9682 120.0005 120.0243 119.9737 110.676 111.8638 108.4854 109.6971 108.3646 107.6351 120.0006 119.996 120.0029 102.9187 111.7561 112.1804 109.7224 111.5955 108.6007 102.9605 113.0082 111.9473 110.2178 109.7319 108.843 105.1598 110.782 111.5461 109.7295 111.7625 107.875 105.1665 111.5108 110.8313 111.7332 109.7268 107.887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 20 20 20 21 21 21 18 18 18 21 21 21 18 18 18 20 20 20 7 7 7 9 9 9 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 7 7 7 24 24 24 8 8 8 10 10 10 25 25 25 7 7 7 10 10 10 25 25 25 7 7 7 8 8 8 25 25 25 4 4 4 11 11 11 12 12 12 4 4 8 8 12 12 4 4 8 8 11 11 4 4 4 30 30 30 31 31 31 6 6 14 14 6 6 13 13 11 11 34 34 11 11 35 35 1 1 1 36 36 36 37 37 37 13 13 38 38 14 14 39 39 3 3 3 43 43 43 44 44 44 3 3 3 45 45 45 46 46 46 20 20 20 47 47 47 48 48 48 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 12 12 15 15 15 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 6 18 36 37 15 40 41 15 40 41 22 43 44 22 43 44 23 45 46 23 45 46 8 11 12 8 11 12 8 11 12 5 26 27 5 26 27 5 26 27 10 30 31 10 30 31 10 30 31 4 26 27 4 26 27 4 26 27 6 28 29 6 28 29 6 28 29 9 32 33 9 32 33 9 32 33 5 28 29 5 28 29 5 28 29 13 14 13 14 13 14 1 2 1 2 1 2 5 32 33 5 32 33 5 32 33 16 34 16 34 17 35 17 35 19 38 19 38 19 39 19 39 3 40 41 3 40 41 3 40 41 17 42 17 42 16 42 16 42 23 47 48 23 47 48 23 47 48 22 49 50 22 49 50 22 49 50 21 49 50 21 49 50 21 49 50 0.0074 179.9792 -179.9988 -56.3149 61.8446 -178.2242 59.1191 -59.4578 63.4497 -59.207 -177.784 -164.8586 -47.1924 75.0554 -42.2646 75.4016 -162.3506 164.7288 -76.3896 46.9376 42.1337 161.0152 -75.6576 37.8099 158.664 -79.5672 -68.596 52.2581 174.0269 161.2648 -77.8811 43.8877 -57.4974 59.8138 -174.5201 57.2631 174.5743 -59.7596 178.0439 -64.6449 61.0213 70.3819 -52.0662 -173.1557 -37.2151 -159.6632 79.2474 -158.4059 79.1459 -41.9435 55.4392 -62.9053 172.381 -57.0 -175.3445 59.9418 179.4832 61.1387 -63.575 -33.7552 85.0391 -158.1782 73.5272 -167.6786 -50.8958 -159.2002 -40.406 76.3767 35.2639 156.0774 -82.5103 -72.5107 48.3028 169.715 160.213 -78.9735 42.4388 -2.5721 -119.6989 116.6026 -124.2426 118.6306 -5.068 114.3035 -2.8233 -126.5218 -146.9986 32.982 -33.1074 146.8732 89.9954 -90.024 174.9268 -5.1005 64.1317 -115.8956 -59.971 120.0017 1.4753 -119.65 119.832 127.0364 5.9112 -114.6068 -115.2403 123.6345 3.1165 179.986 -2.7818 0.0054 177.2376 -179.9838 1.7455 -0.0032 -178.2739 -0.0004 179.2726 -177.3705 1.9025 -0.004 -179.5715 178.3354 -1.2321 59.2519 -176.8388 -59.5876 -63.1837 60.7255 177.9767 177.2967 -58.7941 58.4571 -0.0068 179.7255 -179.2802 0.4521 0.009 -179.7233 179.5767 -0.1556 25.2216 -93.2624 146.5515 -93.87 147.646 27.4599 145.71 27.226 -92.96 -24.8802 -146.1591 93.6299 -145.6887 93.0323 -27.1787 94.4601 -26.8188 -147.0298 -0.2103 120.9231 -119.4603 118.9792 -119.8874 -0.2709 -121.3987 -0.2653 119.3513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 18528 NPrTT= 93229 LenC2= 16588 LenP2D= 52045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.13D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00308 0.00503 0.00528 0.00784 0.00820 0.00952 0.00975 0.01482 0.01669 0.01761 0.02013 0.02142 0.02155 0.02157 0.02157 0.02158 0.02163 0.02167 0.02190 0.02222 0.02434 0.02606 0.02718 0.02881 0.03292 0.03455 0.04177 0.04303 0.04420 0.04578 0.04650 0.04751 0.04800 0.05062 0.05119 0.05170 0.05242 0.05363 0.05452 0.05578 0.05616 0.05674 0.05762 0.05881 0.06043 0.06085 0.06106 0.06257 0.06363 0.06526 0.06720 0.06842 0.07025 0.07122 0.07214 0.07357 0.07552 0.07891 0.08251 0.08319 0.08985 0.09288 0.09627 0.09731 0.09946 0.10353 0.11301 0.11374 0.11531 0.12930 0.13440 0.13754 0.15318 0.15962 0.15999 0.16003 0.16005 0.16061 0.16942 0.19956 0.20762 0.21318 0.22000 0.22006 0.22732 0.23124 0.23699 0.23896 0.24678 0.25035 0.25186 0.25559 0.26087 0.26211 0.27295 0.27610 0.28367 0.28546 0.29025 0.29216 0.30302 0.30722 0.32562 0.33415 0.33637 0.33953 0.33975 0.33999 0.34012 0.34065 0.34082 0.34103 0.34147 0.34153 0.34184 0.34210 0.34277 0.34283 0.34302 0.34318 0.34333 0.34383 0.34417 0.34497 0.34614 0.34734 0.34972 0.35200 0.35263 0.35273 0.35367 0.35408 0.35764 0.37843 0.39839 0.42218 0.42681 0.46294 0.46471 0.46682 0.47686 0.51666 0.91632 RFO step: Lambda=-1.82150197D-07. 1 2 3 0.00172818 0.00000147 0.00000000 0.00000080 0.00000013 0.00000013 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 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 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 2.63450 2.81038 2.36955 2.77893 2.80576 2.80651 2.96767 2.94148 2.94958 2.07981 2.93929 2.94472 2.94085 2.08389 2.99693 2.91895 2.92393 2.08753 2.08745 2.08154 2.08659 2.97494 2.08361 2.08880 2.08805 2.08952 2.68309 2.68166 2.66851 2.06928 2.67020 2.06915 2.88749 2.08722 2.08982 2.67252 2.07207 2.67141 2.07123 2.12778 2.09091 2.07110 2.92974 2.12102 2.08823 2.93253 2.08509 2.12045 2.96184 2.08494 2.08625 2.08613 2.08487 2.03303 1.98674 2.03053 1.83727 1.75844 1.92129 1.97065 1.76821 2.01789 2.00312 1.78130 1.76861 2.02945 1.89061 1.97833 1.99230 1.77721 2.02917 1.89701 2.00343 1.96119 1.79950 1.64712 1.97948 1.96830 1.98713 1.97464 1.89935 1.81138 1.95320 1.94207 1.93976 1.93837 1.87990 1.80934 1.96494 1.91461 1.95902 1.94127 1.87530 1.79048 1.95186 1.93624 1.96370 1.94341 1.87881 2.09761 2.11579 2.06725 2.14067 1.94688 2.19352 2.10764 2.08842 2.08641 2.10890 2.09128 2.08297 1.88431 1.89594 1.89779 1.97072 1.92932 1.88445 2.10041 2.08682 2.09594 2.09898 2.08850 2.09570 1.99209 1.95198 1.88957 1.85889 1.90080 1.86611 2.08260 2.10079 2.09973 1.81179 1.94558 1.93095 1.91968 1.97638 1.88031 1.80742 1.93851 1.94545 1.95909 1.92683 1.88690 1.82556 1.92803 1.94271 1.92602 1.96217 1.87992 1.83304 1.94110 1.92008 1.96240 1.92777 1.87984 -0.12184 2.95363 -2.93449 -0.79180 1.25491 -3.07645 1.09490 -0.95665 1.06559 -1.04625 -3.09781 -2.96599 -0.90028 1.19169 -0.72212 1.34359 -2.84763 2.93370 -1.24320 0.86214 0.71626 2.82254 -1.35531 0.68869 2.87944 -1.38423 -1.16796 1.02279 3.04230 2.85147 -1.24097 0.77855 -1.01176 1.05412 -3.06003 0.96446 3.03034 -1.08381 3.14147 -1.07583 1.09320 1.26245 -0.85880 -2.94606 -0.58765 -2.70889 1.48704 -2.77458 1.38736 -0.69990 0.95619 -1.10344 2.99924 -0.99438 -3.05402 1.04867 3.11838 1.05874 -1.12176 -0.54874 1.54442 -2.63458 1.30841 -2.88162 -0.77743 -2.74487 -0.65171 1.45248 0.64807 2.75646 -1.42889 -1.21787 0.89052 2.98836 2.84341 -1.33138 0.76646 -0.08490 -2.18717 2.00347 -2.29256 1.88836 -0.20419 1.94173 -0.16053 -2.25308 -2.76538 0.45380 -0.69437 2.52480 1.44435 -1.61966 2.64370 -0.56643 0.69047 -2.51966 -1.47627 1.59678 -0.03546 -2.13569 2.03646 2.08974 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0.00013 0.00003 -0.00005 -0.00009 -0.00004 0.00005 0.00003 -0.00007 -0.00006 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00023 -0.00010 -0.00006 -0.00018 -0.00004 -0.00008 0.00004 -0.00002 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 -0.00013 -0.00026 0.00013 0.00012 -0.00005 -0.00011 -0.00006 -0.00001 -0.00006 0.00013 -0.00009 0.00006 0.00011 -0.00014 0.00001 -0.00001 0.00021 0.00004 -0.00011 -0.00013 0.00004 0.00009 -0.00007 -0.00016 0.00005 0.00005 -0.00009 0.00007 0.00005 -0.00045 0.00024 0.00016 -0.00011 0.00015 -0.00015 0.00027 -0.00017 0.00000 0.00012 -0.00027 0.00022 -0.00006 0.00003 -0.00005 0.00035 -0.00029 -0.00006 0.00008 -0.00006 -0.00006 0.00001 0.00006 -0.00007 0.00005 -0.00005 0.00001 0.00034 0.00033 -0.00018 -0.00025 -0.00012 -0.00012 0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00002 0.00002 0.00001 0.00002 -0.00012 0.00017 -0.00010 0.00000 0.00000 0.00000 -0.00005 -0.00009 -0.00004 0.00003 0.00002 0.00012 0.00008 0.00011 -0.00017 -0.00005 -0.00002 0.00004 -0.00001 0.00007 0.00009 -0.00010 -0.00010 0.00006 -0.00006 0.00007 0.00010 -0.00009 -0.00006 0.00003 0.00098 0.00042 -0.00081 -0.00071 -0.00076 -0.00026 -0.00012 -0.00002 0.00023 0.00037 0.00048 -0.00005 -0.00009 -0.00002 -0.00043 -0.00047 -0.00041 -0.00018 -0.00014 -0.00013 0.00015 0.00020 0.00021 -0.00088 -0.00083 -0.00084 -0.00085 -0.00080 -0.00081 -0.00089 -0.00084 -0.00086 0.00029 0.00015 0.00023 0.00042 0.00028 0.00036 0.00029 0.00015 0.00023 -0.00085 -0.00118 -0.00118 -0.00098 -0.00131 -0.00131 -0.00082 -0.00115 -0.00116 0.00050 0.00043 0.00045 0.00041 0.00034 0.00036 0.00054 0.00047 0.00049 -0.00094 -0.00149 -0.00120 -0.00080 -0.00135 -0.00106 -0.00085 -0.00140 -0.00111 -0.00100 -0.00112 -0.00121 -0.00100 -0.00113 -0.00121 -0.00109 -0.00122 -0.00130 0.00109 0.00129 0.00122 0.00107 0.00127 0.00120 0.00130 0.00149 0.00142 0.00203 0.00196 0.00206 0.00200 0.00186 0.00179 0.00076 0.00018 0.00068 0.00011 0.00078 0.00021 0.00119 0.00146 0.00154 0.00145 0.00172 0.00179 0.00151 0.00178 0.00186 -0.00009 0.00000 -0.00004 0.00006 -0.00004 -0.00013 -0.00013 -0.00021 0.00020 0.00020 0.00010 0.00010 0.00013 0.00006 0.00021 0.00014 0.00067 0.00061 0.00052 0.00019 0.00012 0.00003 0.00059 0.00053 0.00044 -0.00020 -0.00013 -0.00019 -0.00012 0.00003 -0.00004 0.00010 0.00003 0.00061 0.00070 0.00052 0.00073 0.00082 0.00065 0.00054 0.00064 0.00046 0.00015 0.00026 0.00011 0.00000 0.00010 -0.00005 -0.00001 0.00009 -0.00006 -0.00046 -0.00046 -0.00052 -0.00044 -0.00044 -0.00050 -0.00051 -0.00051 -0.00057 2.63455 2.81013 2.36952 2.77879 2.80585 2.80664 2.96789 2.94129 2.94939 2.07982 2.93911 2.94443 2.94091 2.08391 2.99718 2.91859 2.92378 2.08751 2.08745 2.08151 2.08653 2.97484 2.08354 2.08880 2.08806 2.08944 2.68299 2.68179 2.66854 2.06923 2.67011 2.06911 2.88754 2.08725 2.08975 2.67247 2.07204 2.67140 2.07121 2.12780 2.09090 2.07108 2.92950 2.12093 2.08817 2.93235 2.08505 2.12037 2.96189 2.08492 2.08622 2.08610 2.08483 2.03300 1.98672 2.03040 1.83701 1.75857 1.92141 1.97060 1.76810 2.01784 2.00311 1.78124 1.76874 2.02936 1.89068 1.97844 1.99217 1.77722 2.02917 1.89722 2.00347 1.96108 1.79937 1.64716 1.97956 1.96823 1.98697 1.97469 1.89940 1.81129 1.95327 1.94212 1.93932 1.93861 1.88007 1.80923 1.96509 1.91446 1.95929 1.94109 1.87530 1.79060 1.95160 1.93646 1.96364 1.94344 1.87876 2.09796 2.11551 2.06719 2.14076 1.94682 2.19347 2.10765 2.08848 2.08633 2.10895 2.09122 2.08298 1.88464 1.89627 1.89761 1.97048 1.92921 1.88433 2.10044 2.08683 2.09591 2.09896 2.08854 2.09568 1.99211 1.95198 1.88959 1.85877 1.90098 1.86601 2.08261 2.10079 2.09973 1.81174 1.94548 1.93091 1.91971 1.97641 1.88043 1.80749 1.93862 1.94528 1.95905 1.92682 1.88694 1.82555 1.92810 1.94280 1.92591 1.96207 1.87998 1.83298 1.94118 1.92019 1.96232 1.92771 1.87987 -0.12086 2.95405 -2.93530 -0.79251 1.25414 -3.07671 1.09478 -0.95667 1.06582 -1.04588 -3.09733 -2.96603 -0.90036 1.19166 -0.72255 1.34312 -2.84804 2.93352 -1.24334 0.86201 0.71641 2.82274 -1.35509 0.68782 2.87861 -1.38508 -1.16880 1.02199 3.04149 2.85058 -1.24181 0.77769 -1.01147 1.05428 -3.05980 0.96487 3.03062 -1.08345 -3.14143 -1.07568 1.09343 1.26160 -0.85998 -2.94724 -0.58862 -2.71020 1.48573 -2.77540 1.38621 -0.70105 0.95669 -1.10302 2.99969 -0.99397 -3.05368 1.04903 3.11891 1.05921 -1.12127 -0.54968 1.54293 -2.63578 1.30761 -2.88297 -0.77849 -2.74572 -0.65311 1.45137 0.64707 2.75534 -1.43009 -1.21887 0.88939 2.98715 2.84232 -1.33260 0.76516 -0.08381 -2.18588 2.00468 -2.29149 1.88963 -0.20299 1.94303 -0.15904 -2.25166 -2.76335 0.45576 -0.69231 2.52680 1.44621 -1.61787 2.64446 -0.56625 0.69115 -2.51955 -1.47549 1.59699 -0.03427 -2.13423 2.03799 2.09118 -0.00877 -2.11974 -2.09019 2.09304 -0.01793 -3.10001 0.00070 -0.03381 3.06690 3.09963 -0.03289 0.03422 -3.09830 0.01051 -3.13738 -3.09025 0.04505 -0.01130 3.13405 3.12126 -0.01658 1.12068 -2.99983 -0.99306 -0.97608 1.18660 -3.08982 -3.08878 -0.92609 1.08067 0.01306 -3.13959 -3.12220 0.00834 -0.01267 3.13997 3.12515 -0.00540 0.43166 -1.64063 2.55473 -1.65171 2.55918 0.47135 2.52654 0.45424 -1.63358 -0.42149 -2.54859 1.65314 -2.51393 1.64216 -0.43930 1.66272 -0.46437 -2.54583 -0.00578 2.10748 -2.07535 2.06799 -2.10193 -0.00157 -2.11611 -0.00285 2.09750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000016 0.008510 0.001728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.854891e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 12 15 12 18 20 21 6 7 9 24 7 8 10 25 8 11 12 26 27 28 29 10 30 31 32 33 13 14 16 34 17 35 18 36 37 19 38 19 39 40 41 42 22 43 44 23 45 46 23 47 48 49 50 1.3941 1.4872 1.2539 1.4705 1.4847 1.4851 1.5704 1.5566 1.5608 1.1006 1.5554 1.5583 1.5562 1.1027 1.5859 1.5446 1.5473 1.1047 1.1046 1.1015 1.1042 1.5743 1.1026 1.1053 1.1049 1.1057 1.4198 1.4191 1.4121 1.095 1.413 1.0949 1.528 1.1045 1.1059 1.4142 1.0965 1.4136 1.096 1.126 1.1065 1.096 1.5503 1.1224 1.105 1.5518 1.1034 1.1221 1.5673 1.1033 1.104 1.1039 1.1033 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 18 18 20 6 6 6 7 7 9 7 7 7 8 8 10 4 4 4 8 8 11 4 4 4 5 5 26 5 5 5 6 6 28 4 4 4 10 10 30 5 5 5 9 9 32 6 6 13 1 1 2 11 11 16 11 11 17 1 1 1 18 18 36 13 13 19 14 14 19 3 3 3 15 15 40 16 16 17 3 3 3 22 22 43 3 3 3 23 23 45 20 20 20 23 23 47 21 21 21 22 22 49 1 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 20 21 21 7 9 24 9 24 24 8 10 25 10 25 25 8 11 12 11 12 12 5 26 27 26 27 27 6 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 13 14 14 2 6 6 16 34 34 17 35 35 18 36 37 36 37 37 19 38 38 19 39 39 15 40 41 40 41 41 17 42 42 22 43 44 43 44 44 23 45 46 45 46 46 23 47 48 47 48 48 22 49 50 49 50 50 116.4838 113.8318 116.3409 105.2678 100.7512 110.082 112.9099 101.3108 115.6168 114.7705 102.0611 101.3338 116.2789 108.3242 113.35 114.1506 101.8266 116.2632 108.6907 114.7883 112.3681 103.1037 94.3732 113.4158 112.7753 113.8539 113.1384 108.8245 103.7842 111.9099 111.2725 111.1402 111.0603 107.7106 103.6677 112.5827 109.6992 112.2437 111.2265 107.4466 102.5867 111.8336 110.9381 112.5116 111.3489 107.6477 120.1843 121.2261 118.4446 122.6514 111.5481 125.6797 120.759 119.6575 119.5422 120.831 119.8214 119.3456 107.9628 108.6294 108.7353 112.9141 110.5421 107.971 120.3449 119.5659 120.0882 120.2627 119.662 120.0749 114.1383 111.8401 108.2647 106.5068 108.9079 106.9202 119.3244 120.3667 120.3058 103.8077 111.4733 110.635 109.9895 113.2384 107.734 103.5573 111.0682 111.4659 112.2479 110.3994 108.1114 104.5971 110.4681 111.3088 110.3527 112.424 107.7117 105.0256 111.2171 110.0127 112.4375 110.4532 107.7069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 12 12 12 20 20 20 21 21 21 18 18 18 21 21 21 18 18 18 20 20 20 7 7 7 9 9 9 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 7 7 7 24 24 24 8 8 8 10 10 10 25 25 25 7 7 7 10 10 10 25 25 25 7 7 7 8 8 8 25 25 25 4 4 4 11 11 11 12 12 12 4 4 8 8 12 12 4 4 8 8 11 11 4 4 4 30 30 30 31 31 31 6 6 14 14 6 6 13 13 11 11 34 34 11 11 35 35 1 1 1 36 36 36 37 37 37 13 13 38 38 14 14 39 39 3 3 3 43 43 43 44 44 44 3 3 3 45 45 45 46 46 46 20 20 20 47 47 47 48 48 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 12 12 15 15 15 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 6 18 36 37 15 40 41 15 40 41 22 43 44 22 43 44 23 45 46 23 45 46 8 11 12 8 11 12 8 11 12 5 26 27 5 26 27 5 26 27 10 30 31 10 30 31 10 30 31 4 26 27 4 26 27 4 26 27 6 28 29 6 28 29 6 28 29 9 32 33 9 32 33 9 32 33 5 28 29 5 28 29 5 28 29 13 14 13 14 13 14 1 2 1 2 1 2 5 32 33 5 32 33 5 32 33 16 34 16 34 17 35 17 35 19 38 19 38 19 39 19 39 3 40 41 3 40 41 3 40 41 17 42 17 42 16 42 16 42 23 47 48 23 47 48 23 47 48 22 49 50 22 49 50 22 49 50 21 49 50 21 49 50 21 49 -6.9807 169.2308 -168.134 -45.367 71.9008 -176.2674 62.7332 -54.8122 61.0536 -59.9458 -177.4912 -169.9385 -51.582 68.2786 -41.3744 76.9821 -163.1573 168.0887 -71.2302 49.3968 41.0386 161.7197 -77.6533 39.4593 164.9796 -79.3106 -66.9189 58.6013 174.3112 163.3774 -71.1023 44.6075 -57.9694 60.3968 -175.3266 55.2592 173.6254 -62.0979 -180.0069 -61.6408 62.6359 72.3328 -49.2054 -168.7965 -33.6696 -155.2078 85.201 -158.9717 79.4901 -40.101 54.7857 -63.2227 171.8437 -56.9738 -174.9822 60.0842 178.6698 60.6613 -64.2722 -31.4406 88.4885 -150.9505 74.9666 -165.1044 -44.5434 -157.2692 -37.3402 83.2208 37.1315 157.9335 -81.8691 -69.7789 51.0231 171.2206 162.9155 -76.2825 43.9149 -4.8645 -125.3155 114.7901 -131.354 108.1951 -11.6993 111.2532 -9.1977 -129.0921 -158.4446 26.0005 -39.7846 144.6606 82.7551 -92.7998 151.473 -32.4541 39.5611 -144.366 -84.5841 91.4887 -2.0318 -122.366 116.6804 119.7332 -0.601 -121.5546 -119.8459 119.8199 -1.1337 -177.612 0.0398 -1.9348 175.717 177.5978 -1.8772 1.9677 -177.5074 0.5904 -179.7702 -177.0641 2.5753 -0.6548 179.5646 178.8226 -0.9579 64.1714 -171.912 -56.9278 -55.9362 67.9803 -177.0354 -177.008 -53.0914 61.8928 0.7598 -179.8778 -178.8778 0.4847 -0.7279 179.9092 179.0517 -0.3112 24.6976 -94.0415 146.3449 -94.6777 146.5832 26.9696 144.7289 25.9898 -93.6238 -24.1587 -146.0379 94.7118 -144.0375 94.0833 -25.1671 95.2674 -26.6118 -145.8622 -0.3045 120.7764 -118.8787 118.5128 -120.4063 -0.0614 -121.2151 -0.1342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 AuxInfo=1/0/N:19,16,17,22,23,13,14,10,9,20,21,18,15,7,8,5,11,4,12,6,3,2,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:1.3,2.3,3.3,6.3,7.3,17.3,19.3,22.1/rA:50OO1NCCCCCCCC3C3C3C3CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s5s6;s4;s5s9;s6;s1s2s6;s11;s11;s1;s13;s14;s3s15;s16s17;s3;s3;s20;s21s22;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s16;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310124 0.000000 2.832854 4.829099 0.000000 3.720781 2.774115 6.381906 0.000000 4.223729 4.034731 6.830531 2.226526 0.000000 2.343644 2.412622 4.907203 1.566763 2.446709 0.000000 4.165190 3.148122 6.974090 1.535941 1.523242 2.414670 0.000000 2.914774 3.465080 5.346813 2.409131 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5.747067 4.553153 6.228223 4.518706 4.298220 6.045964 3.763016 5.144043 2.466763 1.551830 1.567341 0.000000 4.060873 2.574047 6.804971 1.100586 3.330931 2.241247 2.261753 3.442877 2.255446 3.453022 3.038405 2.698854 4.425441 3.023082 5.073426 5.449689 4.388398 6.420758 5.442926 8.197069 7.017909 8.744078 8.036033 0.000000 4.587237 5.165679 7.038253 3.336249 1.102750 3.450516 2.270272 2.237511 3.442878 2.245481 4.705194 4.304851 5.258201 5.733089 5.904691 6.588566 6.974534 6.577436 7.348129 7.933011 8.020399 8.753039 8.808346 4.336395 0.000000 3.437465 3.007215 6.376370 2.238268 2.242608 2.664601 1.104672 2.715532 3.428076 3.427423 4.194965 2.697636 5.156630 4.970478 4.440584 6.511518 6.366195 5.597489 7.035165 7.588482 7.098014 8.528038 8.244372 2.676672 2.687272 0.000000 4.993838 4.264633 7.923400 2.230326 2.233788 3.425712 1.104633 3.431931 2.677027 2.661311 4.773585 4.040428 5.903294 5.257797 6.122894 7.164946 6.643859 7.290181 7.489185 9.134468 8.569491 9.941748 9.604127 2.672969 2.697503 1.796663 0.000000 2.333814 3.775396 4.547646 3.249161 2.218679 2.233485 2.922310 1.101505 3.988145 3.491340 3.292835 2.610697 3.462873 4.631356 3.692532 4.851837 5.745957 4.196603 5.843477 5.490187 5.558107 6.323293 6.364560 4.124173 2.492960 2.809419 3.952644 0.000000 3.464813 4.579813 5.291220 3.172315 2.212677 2.234470 3.365256 1.104178 3.228012 2.658544 2.667751 3.403122 2.711457 3.922561 4.925805 3.953581 4.866034 5.380781 4.883360 6.167695 6.083080 6.614501 6.565344 4.179937 2.752889 3.796725 4.283088 1.781157 0.000000 5.173504 4.719166 7.431011 2.230188 3.212231 2.760036 3.380760 3.293275 1.102596 2.237900 2.717693 4.183734 3.774341 2.651101 6.522468 4.529623 3.647075 7.501641 4.480534 8.608934 7.693166 8.828898 8.251770 2.764756 4.222212 4.314270 3.765035 4.376020 3.275895 0.000000 5.865302 4.969813 8.509236 2.195712 3.206064 3.519067 2.856361 3.970975 1.105345 2.227139 4.067121 4.707441 5.294456 3.967467 7.145868 6.193609 5.105920 8.300237 6.118070 9.756595 8.851384 10.175924 9.613706 2.494920 4.086880 3.884780 2.696520 4.965860 4.308466 1.779975 0.000000 5.462949 5.809507 7.616623 3.255498 2.218518 3.432805 3.382761 2.714556 2.243043 1.104950 3.881720 4.914665 4.408243 4.548870 6.946888 5.385108 5.501450 7.631473 5.869042 8.539384 8.285886 8.909417 8.752645 4.262868 2.724606 4.320830 3.751251 3.679445 2.377788 2.414732 2.982898 0.000000 6.098986 5.981179 8.653045 3.203965 2.207793 4.045726 2.835684 3.497729 2.228982 1.105726 4.901961 5.339407 5.750076 5.399323 7.508917 6.831780 6.539768 8.396274 7.181675 9.680665 9.348614 10.232468 10.028654 4.059677 2.520733 3.867238 2.655636 4.355628 3.673655 2.989024 2.377090 1.784471 0.000000 2.841573 4.348503 3.501646 4.263874 4.277149 2.765024 4.925105 2.760467 4.698913 4.744123 2.180273 3.227010 1.095015 3.433251 3.952428 2.172086 3.914050 4.110690 3.439440 4.397348 4.014895 4.534016 4.294736 4.904470 4.907730 5.052663 5.979807 2.861322 2.345136 4.379747 5.780223 4.465118 5.835242 0.000000 4.590542 3.478928 6.598555 2.672956 4.669322 2.789367 4.224308 4.203856 2.965008 4.365086 2.181303 3.437473 3.435042 1.094946 5.551198 3.913134 2.170707 6.699627 3.437814 7.950057 6.432271 8.079216 7.128339 2.341165 5.770099 4.713728 4.784628 5.004283 4.442553 2.492856 3.377364 4.690384 5.187041 4.343718 0.000000 2.116864 2.570579 2.803037 5.111578 5.996366 4.027906 5.549648 4.857664 6.477804 6.999958 4.212700 2.622486 4.323209 4.872103 1.104509 5.087511 5.563055 2.206560 5.669795 4.217416 2.793808 5.010991 4.297414 5.024653 6.611018 4.939465 6.509150 4.449798 5.444645 6.576131 7.248227 7.361306 7.937784 4.221348 5.201460 0.000000 2.119251 2.841505 3.462112 5.153429 5.565738 4.254823 5.068669 4.679427 6.608842 6.848556 4.995753 2.813121 5.225272 5.879354 1.105885 6.274695 6.830599 2.177987 7.014991 4.650823 4.070962 5.838422 5.541977 5.197818 5.936008 4.199875 5.957636 4.005718 5.467315 6.975365 7.341769 7.331695 7.653248 4.869854 6.074527 1.787917 0.000000 4.940098 6.023998 4.511987 6.051058 6.473604 4.743093 7.066041 5.080642 6.199546 6.525205 3.450224 5.183145 2.173560 3.914866 5.673241 1.096491 3.437041 5.638904 2.181100 5.098508 4.323102 4.424766 3.840958 6.476599 7.193616 7.312872 8.049221 5.344455 4.471127 5.485342 7.174542 6.045598 7.602379 2.493430 5.009471 5.555025 6.734328 0.000000 6.108195 5.417747 7.176147 5.058823 6.745073 4.756840 6.598333 5.992596 5.023301 6.265773 3.451072 5.309034 3.916053 2.175037 6.871189 3.436647 1.096045 7.721209 2.180058 8.350114 6.615587 8.010893 6.853720 4.831763 7.813871 7.081087 7.208475 6.740647 5.857735 4.149668 5.437414 6.227537 7.128601 5.009859 2.492083 6.316560 7.638427 4.347253 0.000000 3.392818 4.846971 2.159235 7.056743 7.243284 5.807979 7.114862 6.034109 8.353233 8.482764 6.092071 4.565396 5.751386 7.042935 2.140155 6.467111 7.640359 1.125975 7.391238 2.798772 2.822198 4.096985 4.104059 7.212903 7.536065 6.361293 8.105908 5.231549 6.489561 8.506204 9.231358 8.711670 9.397426 5.200447 7.534761 2.562421 2.427890 6.548648 8.508244 0.000000 2.642118 4.691561 2.099204 6.246374 5.944976 4.942417 6.104591 4.746677 7.397961 7.246231 5.417101 4.010563 5.012184 6.615800 2.157484 5.952357 7.355585 1.106462 7.075488 2.673371 3.435353 4.109549 4.468311 6.657136 6.089414 5.427164 7.122681 3.806364 5.138983 7.612020 8.343960 7.396208 8.130219 4.224410 7.159460 3.102298 2.514057 6.025173 8.341400 1.793672 0.000000 6.262505 6.457972 6.332936 6.366118 7.467961 5.492486 7.735874 6.338290 6.340346 7.154227 3.948727 5.995294 3.446096 3.445348 6.941138 2.183660 2.182479 7.303837 1.095981 7.163250 5.708700 6.437607 5.389060 6.464480 8.398515 8.128912 8.555326 6.886613 5.880722 5.408139 7.053467 6.795019 8.151056 4.344859 4.342636 6.485412 7.931470 2.518014 2.515968 8.108923 7.898981 0.000000 4.931370 6.805017 2.164328 8.569355 8.483937 7.093322 8.752094 7.071505 9.602254 9.576949 6.990481 6.228896 6.139221 7.997616 4.176717 6.480718 8.264481 2.711710 7.578516 1.122397 2.774614 2.202967 3.016364 8.899343 8.719281 8.188327 9.822476 6.294616 7.143806 9.544563 10.608051 9.516824 10.566395 5.439473 8.754849 4.499941 4.808353 6.128546 9.188611 2.562269 2.950435 8.069448 0.000000 4.418343 6.618351 2.140559 7.809120 7.352876 6.298152 7.895915 5.945759 8.656310 8.405542 6.254075 5.759438 5.286602 7.440689 4.201214 5.766242 7.790661 2.818159 7.051824 1.105043 3.330128 2.230834 3.393694 8.339711 7.486875 7.459600 8.972047 5.155718 5.858398 8.602500 9.715248 8.223661 9.371148 4.383443 8.258874 4.792470 4.905907 5.365244 8.813787 3.283004 2.560325 7.627131 1.799023 0.000000 3.315851 4.224342 2.145051 6.123283 6.968693 4.769071 6.893861 5.545217 7.149780 7.692263 4.192138 3.921844 3.668132 4.729293 2.887486 3.812597 4.843829 2.888991 4.431141 3.328341 1.103380 3.388493 2.218602 6.154106 7.655546 6.561693 7.933255 5.288403 5.697110 6.893893 8.036831 7.748128 8.755648 3.667318 5.434784 2.324449 3.910514 3.958168 5.620127 3.337860 3.860356 4.980439 3.829384 4.179284 0.000000 4.316369 5.400406 2.164353 7.610778 8.259991 6.256894 8.167158 6.848231 8.747298 9.170082 5.895161 5.199346 5.314170 6.508845 3.350660 5.463981 6.633335 2.744015 6.152860 2.780581 1.122092 3.034635 2.209336 7.636262 8.804762 7.653994 9.206134 6.357381 7.054737 8.586106 9.638441 9.248575 10.207892 5.083101 7.162166 2.940800 4.146915 5.395926 7.371531 2.587500 3.749892 6.591552 2.735005 3.831228 1.801749 0.000000 5.360714 7.297012 2.933232 8.248194 8.098675 6.680392 8.733099 6.564237 8.847105 8.786165 6.067120 6.431196 4.786564 7.005622 5.368691 4.651198 6.915532 4.310812 5.843676 2.194798 3.214794 1.103303 2.208324 8.738989 8.445731 8.539345 9.832250 6.121881 6.173671 8.490734 9.922643 8.403779 9.839298 4.152764 7.998177 5.569608 6.346667 3.892630 7.862172 4.858306 4.498507 6.122480 3.063128 2.416561 3.934883 3.977390 0.000000 6.207581 8.023351 3.304948 9.453693 9.452698 7.897155 9.912150 7.921869 10.231535 10.263443 7.347003 7.350243 6.188001 8.195587 5.783226 6.025603 8.075340 4.538948 7.060417 2.205981 3.254072 1.103997 2.235055 9.818585 9.792906 9.568214 11.015922 7.369563 7.688998 9.922973 11.278750 9.984175 11.319418 5.626159 9.126949 5.868076 6.662046 5.334319 8.941867 4.671196 4.875887 7.255691 2.385358 2.814471 4.237405 3.518678 1.782473 0.000000 5.793612 7.023382 3.300878 8.708620 9.284629 7.254380 9.469889 7.754579 9.540862 9.939788 6.451868 6.612524 5.479802 6.944514 5.288999 5.065015 6.623568 4.554082 5.714234 3.243496 2.206084 2.235175 1.103934 8.838984 9.868434 9.177111 10.544701 7.423458 7.623965 9.127528 10.492901 9.768820 11.035297 5.329888 7.814554 4.920030 6.258998 4.587690 7.315651 4.678806 5.337700 5.795966 3.493895 4.239293 2.804335 2.391019 2.967817 2.409815 0.000000 4.893374 6.219934 2.931239 7.412228 7.909860 5.933696 8.245683 6.369556 8.065752 8.419265 4.984960 5.603540 3.861332 5.543262 4.852126 3.362658 5.209730 4.328833 4.180450 3.210903 2.190253 2.209581 1.103264 7.660243 8.532510 8.114810 9.319977 6.186827 6.096581 7.577604 9.049807 8.156057 9.522848 3.756331 6.513959 4.596514 5.938239 2.822929 6.015439 4.867857 4.983403 4.359865 3.964140 3.949261 2.389636 3.061102 2.336595 2.967745 1.782336 0.000000 0.3994067 0.1776905 0.1473535 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= 277 277 277 277 277 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 18528 NPrTT= 93229 LenC2= 16491 LenP2D= 51541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.27D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 280 280 280 280 280 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -981.696491157450 -981.760060971902 -0.063569814452 -982.060445561104 -0.300384589202 -982.013361750440 0.047083810664 -982.163316321146 -0.149954570706 -982.168061957097 -0.004745635951 -982.168508541924 -0.000446584828 -982.168652448373 -0.000143906449 -982.168656962611 -0.000004514238 -982.168672215683 -0.000015253072 -982.168672953349 -0.000000737666 -982.168672806778 0.000000146571 -982.168673121941 -0.000000315163 -982.168673131367 -0.000000009426 -982.168673132058 -0.000000000691 -982.168673132062 -0.000000000004 -982.168673132076 -0.000000000015 -982.168673132 17 9.788383225107e+02 -6.403699719853e+03 2.384514541225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.48714731e-01 5.30668717e-02 -4.80429132e-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 8 8 7 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 -0.001527769 -0.006322777 -0.010522650 -0.002629337 0.028104207 0.037304530 0.005951192 0.008413837 -0.001579520 0.000449281 -0.000960164 0.016446789 0.004380515 0.004697926 -0.013104280 0.023755564 -0.004601166 -0.005895698 0.000316505 0.006871174 0.002169527 0.008451939 0.015814267 -0.010399589 0.002440007 -0.005574097 0.006838658 0.006699826 -0.000588461 -0.011627372 0.002903225 0.001217209 -0.002119640 0.013028979 -0.021114512 -0.022223703 -0.010349700 -0.005258127 -0.008857829 -0.001802531 -0.005978175 0.011257816 -0.018139378 0.022820942 0.002604082 -0.005496029 -0.002349689 -0.006527581 0.000176164 -0.006364627 0.007947161 0.017652440 -0.009759061 -0.006906595 -0.005419643 -0.013530830 0.000195951 0.000634865 -0.007515992 -0.008250084 0.003829374 -0.013153527 0.005490166 -0.011167586 -0.010149440 -0.011826492 -0.003743775 -0.013636226 0.011292887 -0.004950808 -0.000771124 0.004728933 0.000948126 0.004398398 -0.006660869 -0.002766504 0.004395357 0.003280109 0.005041870 0.000816791 0.002480041 -0.004871716 0.003205109 -0.002268170 -0.006107110 -0.006353285 0.000052111 -0.006190817 -0.005106315 0.003066955 0.002697093 0.000056364 0.006472551 -0.001308355 -0.002831934 -0.006289455 0.005817150 0.001164596 -0.004180102 0.001477131 0.006031543 -0.001376840 0.004894415 0.004715900 0.002362542 -0.000643112 -0.001176559 0.005492977 0.002179433 0.007458744 0.003412227 -0.003890831 -0.001740931 -0.005169781 0.001215558 -0.004281179 0.005278717 -0.008732464 0.011287732 0.006939531 0.001094013 0.002574827 -0.005809639 -0.002836865 -0.006651688 0.000075577 -0.009404734 0.011839937 0.001424065 0.003250507 0.003470398 -0.005791210 0.006028718 0.002551510 0.002459527 -0.006761526 0.011684396 0.007161387 0.000450283 -0.002485249 -0.004029675 -0.006189715 -0.000605788 -0.002665871 -0.003533643 -0.001676199 0.005441520 0.002699777 -0.003054043 0.002406307 0.037304530 0.008330884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -982.194821001903 -982.194913565815 -0.000092563912 -982.195002213791 -0.000088647976 -982.194995209354 0.000007004438 -982.195003944544 -0.000008735191 -982.195004126101 -0.000000181557 -982.195004214519 -0.000000088417 -982.195004228904 -0.000000014385 -982.195004229262 -0.000000000358 -982.195004229338 -0.000000000076 -982.195004229285 0.000000000053 -982.195004229 11 9.771324450191e+02 -6.331019790788e+03 2.349222282658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797021 -18.751013 -13.985922 -10.017284 -9.952500 -9.927383 -9.924455 -9.915823 -9.913305 -9.912631 -9.901570 -9.901116 -9.900743 -9.898864 -9.896173 -9.895722 -9.893707 -9.892935 -9.891874 -9.885224 -9.883335 -9.882421 -9.882258 -1.000048 -0.921487 -0.846705 -0.795367 -0.767921 -0.722175 -0.703302 -0.670377 -0.667258 -0.653446 -0.650685 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0.283908 0.289238 0.294297 0.296590 0.301374 0.308563 0.309845 0.320229 0.322384 0.325226 0.330587 0.337595 0.346990 0.350309 0.352746 0.366274 0.368133 0.372115 0.375629 0.393340 0.395097 0.397804 0.400797 0.410690 0.412411 0.419603 0.426955 0.431899 0.435546 0.441478 0.445682 0.449236 0.451243 0.451950 0.462387 0.467565 0.470893 0.477998 0.487466 0.493012 0.501522 0.504373 0.510573 0.520861 0.528673 0.532421 0.549477 0.565422 0.566412 0.578406 0.580979 0.594371 0.610402 0.611681 0.638622 0.641905 0.648897 0.664903 0.669405 0.697193 0.713503 0.739971 0.750751 0.769447 0.783674 0.811899 0.835713 0.842544 0.853307 0.864790 0.880168 0.892119 0.916247 0.928044 0.934653 0.941380 0.946657 0.952235 0.963394 0.976276 0.982579 0.988558 0.997469 1.010528 1.016867 1.038198 1.039752 1.053491 1.055199 1.066740 1.080143 1.086417 1.113659 1.118809 1.129409 1.135723 1.150877 1.155653 1.166616 1.168938 1.181158 1.198068 1.200780 1.226289 1.242513 1.245274 1.259532 1.264727 1.285440 1.288891 1.324145 1.345111 1.393249 1.408351 1.436429 1.456462 1.501713 1.516951 1.557171 1.565641 1.732817 1.807679 22.337178 22.477073 22.487033 22.527652 22.541538 22.568389 22.589770 22.596317 22.608602 22.619107 22.639457 22.641797 22.668066 22.684334 22.685881 22.692043 22.698361 22.703153 22.755438 22.798954 31.539478 41.533623 41.583607 29.115143 29.116678 22.048917 15.955462 15.958266 15.957729 15.956903 15.958452 15.958374 15.954066 15.955714 15.955718 15.955675 15.954261 15.954067 15.957817 15.958680 15.958234 15.957948 15.956589 15.956520 15.958419 15.957416 2.478080 2.803715 1.698958 1.315562 1.451127 1.471237 1.499834 1.570585 1.622834 1.469123 1.463454 1.499230 1.479359 1.602742 1.481321 1.430459 1.558152 1.366406 1.470909 1.453242 1.432877 1.267448 1.165721 1.032509 1.113657 0.919078 1.158854 1.253267 1.202299 1.988675 1.323052 1.362196 1.209913 1.316634 1.221117 1.189718 1.211212 1.311221 1.153531 1.262466 1.356951 1.490001 1.247765 1.212352 1.365745 1.302308 1.373962 1.324103 1.342088 1.325375 1.623415 1.448360 1.467884 1.121960 1.415492 1.372298 1.605301 2.048174 1.772298 1.173152 1.824526 1.653890 1.892094 1.392805 1.873176 1.908712 1.112889 1.299466 1.148297 1.248726 1.180832 1.214365 1.467075 1.275323 1.272488 1.321235 1.277522 1.206092 1.249787 1.137921 1.208252 1.259127 1.290147 1.245097 1.238371 1.410057 1.227756 1.339233 1.321256 1.344138 1.354877 1.544450 1.440905 1.594355 1.327816 1.355836 1.289468 1.411251 1.220283 1.457834 1.326625 1.306154 1.493351 1.549654 1.285300 1.474943 1.488564 1.551697 1.384770 1.277598 1.368210 1.384734 1.424405 1.354739 1.343063 1.645589 1.558913 1.337079 1.602156 1.450180 1.648905 1.595337 1.716020 1.415399 1.606164 1.337923 1.504655 1.639253 1.586951 1.981857 1.984771 1.635135 1.643075 1.539251 1.476577 1.958058 1.783001 1.741672 1.617180 1.718060 1.736129 1.898332 2.225271 2.443038 2.291203 2.735362 2.420684 2.462274 2.663964 2.193171 2.762356 2.342596 2.096216 2.057448 1.948960 2.037704 1.905159 1.986816 1.967194 2.006139 2.116294 2.040038 1.950706 2.263614 1.927876 1.995836 1.991446 1.884928 2.301670 2.032847 1.794170 2.844374 1.954489 1.948771 2.006348 2.243468 2.382479 2.296191 2.272112 2.285568 2.397766 2.587552 2.516298 2.577864 2.480836 2.781939 2.768618 2.863502 2.946044 2.959487 2.954116 2.768605 2.923759 2.879129 2.859573 3.003636 2.937630 2.913501 2.940633 2.963661 3.039418 2.863057 2.807648 2.891592 3.054099 2.867492 3.059533 2.731546 2.692898 2.877022 2.652839 2.652723 2.755026 2.735963 2.717533 2.692807 2.659766 2.659673 2.759857 2.724874 2.795464 2.885309 2.823987 2.766640 2.766612 2.997265 2.771734 3.070529 2.863605 3.163643 2.988648 3.044245 3.065669 2.995564 3.028464 3.876830 5.088761 5.373612 57.407580 57.405258 57.403597 57.416659 57.412231 57.406867 57.407812 57.402501 57.388527 57.416911 57.392315 57.405688 57.399243 57.376929 57.393896 57.393311 57.378755 57.380472 57.398072 57.384366 80.073825 105.848200 105.838473 9.771324450191D+02 PT7071.600S 2017-04-24T21:29:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O N 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 -0.218761 -0.207747 -0.041862 -0.265784 -0.115985 0.172873 -0.562061 -0.600981 -0.475205 -0.506267 0.387558 0.162841 -0.349231 -0.428699 -0.307903 -0.265499 -0.258611 -0.393899 -0.254342 -0.381270 -0.366339 -0.451459 -0.469579 0.276154 0.241642 0.255927 0.229771 0.242656 0.226738 0.245761 0.220007 0.213933 0.237746 0.247661 0.263064 0.244083 0.226109 0.225447 0.228846 0.184177 0.230849 0.229479 0.179952 0.232683 0.234914 0.184935 0.233341 0.211563 0.211437 0.239339 0.00000 -9.92738 -9.92446 -9.91582 -9.91331 -9.91263 -9.90157 -9.90112 -9.90074 -9.89886 -9.89617 -9.89572 -9.89371 -9.89294 -9.89187 -9.88522 -9.88334 -9.88242 -9.88226 -1.00005 -0.92149 -0.84670 -0.79537 -0.76792 -0.72218 -0.70330 -0.67038 -0.66726 -0.65345 -0.65068 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0.35031 0.35275 0.36627 0.36813 0.37212 0.37563 0.39334 0.39510 0.39780 0.40080 0.41069 0.41241 0.41960 0.42695 0.43190 0.43555 0.44148 0.44568 0.44924 0.45124 0.45195 0.46239 0.46756 0.47089 0.47800 0.48747 0.49301 0.50152 0.50437 0.51057 0.52086 0.52867 0.53242 0.54948 0.56542 0.56641 0.57841 0.58098 0.59437 0.61040 0.61168 0.63862 0.64190 0.64890 0.66490 0.66941 0.69719 0.71350 0.73997 0.75075 0.76945 0.78367 0.81190 0.83571 0.84254 0.85331 0.86479 0.88017 0.89212 0.91625 0.92804 0.93465 0.94138 0.94666 0.95223 0.96339 0.97628 0.98258 0.98856 0.99747 1.01053 1.01687 1.03820 1.03975 1.05349 1.05520 1.06674 1.08014 1.08642 1.11366 1.11881 1.12941 1.13572 1.15088 1.15565 1.16662 1.16894 1.18116 1.19807 1.20078 1.22629 1.24251 1.24527 1.25953 1.26473 1.28544 1.28889 1.32414 1.34511 1.39325 1.40835 1.43643 1.45646 1.50171 1.51695 1.55717 1.56564 1.73282 1.80768 22.33718 22.47707 22.48703 22.52765 22.54154 22.56839 22.58977 22.59632 22.60860 22.61911 22.63946 22.64180 22.66807 22.68433 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5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13239 0.85926 0.94957 0.90395 1.02380 1.20438 1.18986 0.20617 0.39840 0.39115 1.13252 0.85915 0.97432 0.85953 1.23440 1.09552 1.04921 0.42767 0.37991 0.22745 1.15943 0.83084 0.83565 0.74912 1.07100 0.98065 0.95299 0.24857 0.14726 0.10690 1.17437 0.81403 0.72146 0.62389 0.83079 0.84595 0.92400 0.03821 0.02626 0.26405 1.17438 0.81411 0.72460 0.57673 0.84950 0.86709 0.88128 0.00319 0.09575 0.12841 1.17436 0.81374 0.71599 0.65394 0.86371 0.85145 0.86834 -0.00749 -0.08149 -0.02307 1.17432 0.81411 0.72198 0.65788 0.92019 0.88286 0.84687 0.29043 0.13889 0.08571 1.17431 0.81411 0.71935 0.68961 0.88859 0.92490 0.84018 0.12977 0.25285 0.13491 1.17430 0.81419 0.72054 0.64883 0.89802 0.90531 0.84820 0.18471 0.16949 0.09997 1.17433 0.81422 0.72325 0.63805 0.90247 0.87202 0.86892 0.20986 0.13933 0.14157 1.17441 0.81374 0.75012 0.47561 0.85687 0.85601 0.86276 -0.01187 -0.07226 -0.03482 1.17467 0.81371 0.80278 0.29274 0.81084 0.76821 0.84467 0.10072 0.13982 0.07612 1.17438 0.81397 0.75271 0.56055 0.84794 0.90135 0.86461 0.12482 0.07563 0.24688 1.17438 0.81398 0.75081 0.56034 0.86324 0.88960 0.86229 0.23079 0.06079 0.18874 1.17441 0.81411 0.74658 0.63710 0.77562 0.91370 0.89594 0.05220 0.15964 0.11702 1.17441 0.81410 0.75362 0.53249 0.85991 0.88854 0.85737 0.19470 0.04546 0.12235 1.17441 0.81411 0.75327 0.53356 0.84556 0.89397 0.86640 0.09201 0.10523 0.16909 1.17431 0.81420 0.73289 0.61993 0.88813 0.82838 0.92461 0.12271 0.09309 0.15447 1.17442 0.81415 0.75446 0.54032 0.84824 0.90322 0.85161 0.12590 0.15734 0.08225 1.17437 0.81420 0.73423 0.61785 0.83640 0.89945 0.88340 0.13694 0.10278 0.16115 1.17436 0.81422 0.73277 0.62902 0.90861 0.86131 0.85399 0.16106 0.10806 0.11312 1.17431 0.81424 0.72606 0.61890 0.91788 0.85553 0.87839 0.20066 0.10739 0.14675 1.17431 0.81422 0.72534 0.62891 0.90546 0.89393 0.85246 0.18526 0.16027 0.10938 0.51672 0.20578 0.51883 0.25104 0.51604 0.24573 0.51511 0.25986 0.51403 0.21995 0.51560 0.27295 0.51600 0.24772 0.51575 0.26712 0.51596 0.27706 0.51676 0.25590 0.51431 0.22097 0.51770 0.22929 0.51254 0.24701 0.51248 0.26214 0.51611 0.26631 0.51639 0.25924 0.50705 0.32225 0.51334 0.25830 0.51625 0.25651 0.51209 0.31419 0.51718 0.25489 0.51747 0.24825 0.51235 0.30630 0.51623 0.25676 0.51509 0.27748 0.51500 0.27653 0.51617 0.25283 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 O O N 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 -0.258944 -0.239681 -0.082417 -0.263016 -0.115028 0.170523 -0.533245 -0.568566 -0.463559 -0.484036 0.329426 0.175718 -0.362826 -0.394963 -0.286326 -0.242950 -0.247603 -0.352726 -0.251904 -0.360762 -0.356515 -0.440133 -0.449539 0.277503 0.230130 0.238225 0.225030 0.266021 0.211454 0.236287 0.217126 0.206980 0.227341 0.264723 0.253013 0.240443 0.225372 0.217581 0.224369 0.170694 0.228361 0.227243 0.173719 0.227926 0.234283 0.181348 0.227008 0.207434 0.208462 0.230995 0.00000 -8.01765205e-01 6.59564249e-02 -5.39344580e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0379 0.1676 -1.3709 2.4618 -124.1763 -131.7348 -141.6342 -2.0552 -0.5870 -5.4191 8.3388 0.7803 -9.1191 -2.0552 -0.5870 -5.4191 -10.2333 1.2713 -28.6293 -19.0750 12.5164 -0.6556 -1.6563 -13.6428 4.1735 -15.0226 -6739.7645 -2492.8344 -1151.0729 86.6605 -47.6574 81.2605 70.4983 -69.1852 86.1907 -1601.7747 -1342.1200 -611.9246 34.0339 -18.6601 -10.5600 0 -982.1950042 6.007E-9 3.175E-5 6.1996661,0.5801378,-6.7798039,-1.527974,-0.4364255,-4.0289969 C01 [X(C20H27N1O2)] -0.8017652 0.0659564 -0.5393446 @ -0.000036819 0.000023534 -0.000000823 -0.000003471 -0.000067424 -0.000075080 0.000052158 0.000070936 -0.000005738 0.000075304 0.000011056 -0.000073213 -0.000100701 -0.000017565 0.000039327 -0.000055444 -0.000009438 0.000082472 0.000001219 -0.000059819 0.000001584 0.000038784 -0.000021880 -0.000065873 -0.000045212 -0.000000970 -0.000003785 0.000038686 0.000026669 0.000037686 -0.000055190 0.000114555 -0.000078708 0.000022182 0.000045236 0.000071810 0.000051907 0.000024082 0.000016366 0.000005488 -0.000044905 0.000043674 0.000067402 -0.000047004 -0.000021292 -0.000002387 -0.000018715 0.000008929 0.000016078 0.000030343 -0.000000409 -0.000045368 -0.000059384 0.000009896 -0.000003041 0.000013429 -0.000009409 -0.000054141 -0.000028215 0.000002719 -0.000033731 -0.000014609 -0.000001098 0.000015682 0.000072268 -0.000030307 0.000037709 0.000022007 0.000049975 0.000001749 0.000001903 0.000003978 0.000030468 -0.000000962 0.000003544 -0.000005908 -0.000003407 -0.000016920 -0.000006003 0.000001825 0.000000154 0.000001085 -0.000004695 0.000045347 0.000016168 0.000020378 0.000002988 0.000021079 0.000011425 0.000015099 0.000000407 0.000011017 -0.000007575 -0.000009921 0.000007948 0.000001913 -0.000016393 -0.000022022 0.000002875 -0.000002006 -0.000015900 0.000005670 -0.000011100 -0.000003462 -0.000009825 -0.000030179 0.000016905 0.000005965 0.000002928 -0.000033242 -0.000013658 0.000012911 -0.000003162 0.000002565 -0.000005784 -0.000001442 -0.000005001 0.000006233 0.000008274 -0.000014315 -0.000014006 0.000001881 -0.000004766 0.000002160 0.000009028 0.000003548 0.000025470 -0.000025758 0.000001675 -0.000006015 -0.000011976 0.000010896 -0.000020876 -0.000013054 -0.000005279 0.000014882 -0.000012502 -0.000029173 0.000005206 -0.000001905 0.000013685 0.000012360 -0.000008319 0.000005557 0.000003764 0.000003723 -0.000013443 -0.000015776 0.000003317 -0.000004211 286.2194999999998 AuxInfo=1/0/N:19,16,17,22,23,13,14,10,9,20,21,18,15,7,8,5,11,4,12,6,3,2,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:1.3,2.3,3.3,6.3,7.3,17.3,19.3,22.1/rA:50OO1NCCCCCCCC3C3C3C3CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s5s6;s4;s5s9;s6;s1s2s6;s11;s11;s1;s13;s14;s3s15;s16s17;s3;s3;s20;s21s22;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s16;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000019125 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:19,16,17,22,23,13,14,10,9,20,21,18,15,7,8,5,11,4,12,6,3,2,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:1.3,2.3,3.3,6.3,7.3,17.3,19.3,22.1/rA:50OO1NCCCCCCCC3C3C3C3CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s5s6;s4;s5s9;s6;s1s2s6;s11;s11;s1;s13;s14;s3s15;s16s17;s3;s3;s20;s21s22;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s16;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3976.inp" -scrdir="/scratch/" chk=000019125-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000019125 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000321 0.000097 0.110662 0.024449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.871317e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2022.4699992894 284 660 284 85 85 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:19,16,17,22,23,13,14,10,9,20,21,18,15,7,8,5,11,4,12,6,3,2,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:1.3,2.3,3.3,6.3,7.3,17.3,19.3,22.1/rA:50OO1NCCCCCCCC3C3C3C3CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s5s6;s4;s5s9;s6;s1s2s6;s11;s11;s1;s13;s14;s3s15;s16s17;s3;s3;s20;s21s22;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s16;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324254 0.000000 2.974184 4.846449 0.000000 3.721641 2.903817 6.489744 0.000000 4.040872 4.362780 6.631709 2.282849 0.000000 2.433545 2.495909 4.998753 1.570424 2.474064 0.000000 3.928716 3.461249 6.835266 1.556564 1.555404 2.408552 0.000000 2.826791 3.731386 5.170903 2.449943 1.558281 1.585910 2.420832 0.000000 4.963894 4.404957 7.515203 1.560848 2.442939 2.566278 2.410842 2.947204 0.000000 5.154517 5.179254 7.628040 2.464913 1.556232 3.042539 2.406770 2.524864 1.574271 0.000000 3.063024 3.207959 4.846714 2.645543 3.721068 1.544640 3.850006 2.637260 3.120130 3.833713 0.000000 1.394117 1.253915 4.187014 2.533307 3.519922 1.547275 3.034635 2.603231 3.917235 4.429202 2.421499 0.000000 3.213554 4.132897 4.103587 3.927776 4.445085 2.570442 4.906177 3.067553 4.273731 4.646398 1.419831 3.181077 0.000000 4.189321 3.629002 5.855746 3.039043 4.665714 2.583093 4.525107 3.882060 3.295301 4.441876 1.419073 3.293159 2.439070 0.000000 1.487186 2.751461 2.516952 4.960734 5.433184 3.807973 5.129890 4.299679 6.317366 6.598445 4.266062 2.450398 4.303728 5.189360 0.000000 4.413581 5.177088 4.612194 5.087599 5.762619 3.874455 6.215725 4.444248 5.254931 5.751958 2.461864 4.399630 1.412113 2.818458 5.266591 0.000000 5.169216 4.785642 6.224596 4.438303 5.935493 3.884142 5.920460 5.042372 4.495728 5.588668 2.462862 4.482780 2.820064 1.413011 6.013712 2.440644 0.000000 2.438875 4.239336 1.470547 6.158501 6.256285 4.826704 6.254458 4.977830 7.376281 7.455095 5.101463 3.725144 4.718018 6.151726 1.527995 5.524899 6.792147 0.000000 5.271735 5.462285 5.686353 5.300961 6.404968 4.396537 6.650414 5.275892 5.351440 6.160940 2.852762 4.944972 2.451935 2.451193 6.057827 1.414240 1.413648 6.526802 0.000000 4.299601 6.303632 1.484742 7.794192 7.661788 6.270396 8.043656 6.197358 8.721498 8.669521 6.081485 5.583321 5.135485 7.133537 3.851385 5.476144 7.384407 2.476161 6.646332 0.000000 3.691164 5.000385 1.485144 6.888153 7.453779 5.453563 7.500749 5.982610 7.912641 8.286699 4.984070 4.590965 4.270299 5.681823 3.083166 4.416214 5.793982 2.511228 5.222294 2.360387 0.000000 5.184410 7.027948 2.388888 8.359728 8.377587 6.800327 8.837299 6.839419 9.127833 9.171815 6.258700 6.302464 5.109589 7.149233 4.895670 5.040779 7.101937 3.749871 6.136206 1.550349 2.475047 0.000000 4.863563 6.294093 2.386283 7.815916 8.254707 6.317739 8.516482 6.713796 8.627653 8.937013 5.580102 5.747068 4.553154 6.228224 4.518707 4.298220 6.045963 3.763017 5.144043 2.466763 1.551830 1.567341 0.000000 4.060872 2.574047 6.804971 1.100586 3.330930 2.241247 2.261752 3.442877 2.255446 3.453022 3.038405 2.698854 4.425441 3.023083 5.073426 5.449690 4.388399 6.420758 5.442926 8.197069 7.017909 8.744079 8.036033 0.000000 4.587238 5.165679 7.038254 3.336250 1.102750 3.450517 2.270272 2.237511 3.442878 2.245481 4.705195 4.304851 5.258201 5.733090 5.904691 6.588566 6.974535 6.577435 7.348130 7.933012 8.020399 8.753040 8.808347 4.336395 0.000000 3.437464 3.007215 6.376370 2.238269 2.242608 2.664601 1.104673 2.715532 3.428076 3.427423 4.194965 2.697636 5.156630 4.970479 4.440584 6.511518 6.366196 5.597488 7.035166 7.588482 7.098013 8.528038 8.244373 2.676672 2.687272 0.000000 4.993838 4.264634 7.923401 2.230327 2.233788 3.425713 1.104634 3.431932 2.677028 2.661311 4.773586 4.040429 5.903294 5.257798 6.122894 7.164946 6.643860 7.290181 7.489186 9.134469 8.569491 9.941749 9.604127 2.672968 2.697503 1.796664 0.000000 2.333815 3.775396 4.547647 3.249161 2.218679 2.233485 2.922310 1.101505 3.988145 3.491340 3.292835 2.610697 3.462873 4.631356 3.692532 4.851836 5.745958 4.196603 5.843478 5.490187 5.558107 6.323293 6.364560 4.124173 2.492960 2.809419 3.952644 0.000000 3.464813 4.579812 5.291220 3.172314 2.212676 2.234469 3.365255 1.104177 3.228011 2.658544 2.667750 3.403121 2.711457 3.922561 4.925804 3.953581 4.866034 5.380780 4.883361 6.167696 6.083080 6.614502 6.565344 4.179936 2.752889 3.796724 4.283087 1.781156 0.000000 5.173504 4.719166 7.431012 2.230187 3.212232 2.760037 3.380759 3.293275 1.102596 2.237901 2.717693 4.183734 3.774341 2.651101 6.522467 4.529623 3.647075 7.501641 4.480534 8.608934 7.693165 8.828899 8.251770 2.764756 4.222212 4.314270 3.765035 4.376020 3.275894 0.000000 5.865302 4.969812 8.509236 2.195712 3.206064 3.519067 2.856360 3.970975 1.105346 2.227139 4.067121 4.707440 5.294456 3.967468 7.145868 6.193610 5.105920 8.300237 6.118070 9.756596 8.851383 10.175925 9.613706 2.494920 4.086880 3.884780 2.696520 4.965860 4.308465 1.779975 0.000000 5.462949 5.809507 7.616623 3.255498 2.218518 3.432805 3.382761 2.714556 2.243043 1.104950 3.881720 4.914665 4.408242 4.548871 6.946888 5.385108 5.501450 7.631473 5.869042 8.539384 8.285886 8.909417 8.752645 4.262868 2.724607 4.320830 3.751251 3.679445 2.377788 2.414732 2.982898 0.000000 6.098985 5.981179 8.653045 3.203965 2.207793 4.045726 2.835682 3.497729 2.228981 1.105725 4.901961 5.339406 5.750075 5.399323 7.508916 6.831780 6.539768 8.396273 7.181675 9.680665 9.348613 10.232468 10.028654 4.059676 2.520733 3.867237 2.655635 4.355628 3.673654 2.989024 2.377090 1.784472 0.000000 2.841574 4.348503 3.501646 4.263874 4.277149 2.765024 4.925104 2.760467 4.698912 4.744123 2.180273 3.227010 1.095016 3.433252 3.952428 2.172086 3.914050 4.110690 3.439441 4.397348 4.014895 4.534017 4.294737 4.904470 4.907730 5.052663 5.979808 2.861322 2.345136 4.379747 5.780223 4.465117 5.835241 0.000000 4.590542 3.478928 6.598555 2.672956 4.669323 2.789367 4.224308 4.203856 2.965009 4.365086 2.181303 3.437473 3.435041 1.094945 5.551198 3.913134 2.170707 6.699626 3.437813 7.950057 6.432271 8.079216 7.128339 2.341167 5.770100 4.713729 4.784629 5.004284 4.442552 2.492856 3.377364 4.690384 5.187041 4.343717 0.000000 2.116864 2.570579 2.803038 5.111577 5.996367 4.027906 5.549648 4.857664 6.477804 6.999958 4.212700 2.622487 4.323209 4.872103 1.104509 5.087511 5.563055 2.206560 5.669796 4.217417 2.793809 5.010992 4.297415 5.024653 6.611019 4.939465 6.509150 4.449799 5.444645 6.576131 7.248227 7.361306 7.937784 4.221349 5.201460 0.000000 2.119250 2.841505 3.462112 5.153429 5.565738 4.254823 5.068670 4.679427 6.608841 6.848556 4.995753 2.813121 5.225272 5.879354 1.105884 6.274695 6.830599 2.177986 7.014991 4.650823 4.070962 5.838421 5.541977 5.197818 5.936008 4.199875 5.957636 4.005718 5.467315 6.975365 7.341769 7.331695 7.653247 4.869854 6.074527 1.787917 0.000000 4.940098 6.023998 4.511987 6.051058 6.473604 4.743093 7.066041 5.080642 6.199545 6.525205 3.450224 5.183145 2.173560 3.914866 5.673241 1.096491 3.437041 5.638904 2.181101 5.098508 4.323101 4.424766 3.840958 6.476599 7.193617 7.312872 8.049222 5.344455 4.471128 5.485343 7.174543 6.045598 7.602379 2.493430 5.009471 5.555025 6.734328 0.000000 6.108195 5.417747 7.176147 5.058822 6.745074 4.756841 6.598333 5.992596 5.023301 6.265773 3.451072 5.309034 3.916053 2.175037 6.871189 3.436647 1.096045 7.721208 2.180057 8.350115 6.615586 8.010894 6.853720 4.831764 7.813872 7.081087 7.208475 6.740647 5.857735 4.149668 5.437414 6.227537 7.128600 5.009859 2.492082 6.316560 7.638427 4.347254 0.000000 3.392818 4.846972 2.159235 7.056743 7.243284 5.807979 7.114863 6.034109 8.353233 8.482765 6.092071 4.565396 5.751387 7.042935 2.140155 6.467110 7.640360 1.125975 7.391239 2.798772 2.822198 4.096985 4.104060 7.212903 7.536065 6.361293 8.105908 5.231549 6.489561 8.506204 9.231358 8.711670 9.397426 5.200448 7.534761 2.562422 2.427889 6.548648 8.508244 0.000000 2.642119 4.691561 2.099204 6.246374 5.944976 4.942417 6.104591 4.746677 7.397960 7.246231 5.417100 4.010562 5.012184 6.615801 2.157485 5.952357 7.355585 1.106462 7.075488 2.673372 3.435353 4.109549 4.468311 6.657136 6.089414 5.427164 7.122682 3.806364 5.138982 7.612020 8.343960 7.396207 8.130218 4.224410 7.159460 3.102298 2.514057 6.025172 8.341400 1.793673 0.000000 6.262506 6.457973 6.332937 6.366118 7.467962 5.492486 7.735874 6.338290 6.340347 7.154229 3.948727 5.995294 3.446097 3.445348 6.941139 2.183661 2.182479 7.303838 1.095981 7.163250 5.708699 6.437607 5.389060 6.464481 8.398516 8.128912 8.555327 6.886614 5.880723 5.408140 7.053468 6.795019 8.151056 4.344860 4.342636 6.485412 7.931470 2.518015 2.515969 8.108923 7.898981 0.000000 4.931370 6.805018 2.164328 8.569355 8.483937 7.093322 8.752094 7.071505 9.602253 9.576949 6.990480 6.228896 6.139222 7.997616 4.176717 6.480717 8.264481 2.711711 7.578516 1.122397 2.774614 2.202967 3.016364 8.899344 8.719282 8.188327 9.822476 6.294617 7.143806 9.544564 10.608051 9.516824 10.566395 5.439474 8.754849 4.499941 4.808353 6.128546 9.188611 2.562269 2.950435 8.069448 0.000000 4.418344 6.618352 2.140559 7.809120 7.352876 6.298152 7.895915 5.945759 8.656309 8.405543 6.254075 5.759438 5.286602 7.440690 4.201214 5.766242 7.790662 2.818159 7.051825 1.105044 3.330128 2.230835 3.393695 8.339712 7.486875 7.459600 8.972048 5.155718 5.858399 8.602500 9.715248 8.223661 9.371147 4.383444 8.258874 4.792470 4.905906 5.365244 8.813788 3.283005 2.560324 7.627132 1.799023 0.000000 3.315850 4.224343 2.145051 6.123282 6.968692 4.769070 6.893861 5.545216 7.149779 7.692263 4.192137 3.921844 3.668132 4.729293 2.887486 3.812597 4.843828 2.888991 4.431141 3.328341 1.103380 3.388493 2.218602 6.154106 7.655546 6.561693 7.933255 5.288402 5.697110 6.893893 8.036830 7.748128 8.755647 3.667318 5.434784 2.324450 3.910514 3.958167 5.620127 3.337860 3.860356 4.980439 3.829384 4.179284 0.000000 4.316369 5.400406 2.164353 7.610777 8.259991 6.256894 8.167158 6.848230 8.747298 9.170082 5.895160 5.199346 5.314170 6.508845 3.350659 5.463980 6.633335 2.744015 6.152860 2.780582 1.122092 3.034635 2.209336 7.636262 8.804762 7.653993 9.206135 6.357381 7.054737 8.586105 9.638441 9.248574 10.207892 5.083101 7.162165 2.940800 4.146915 5.395926 7.371531 2.587500 3.749892 6.591552 2.735005 3.831229 1.801749 0.000000 5.360715 7.297013 2.933232 8.248194 8.098675 6.680392 8.733099 6.564237 8.847104 8.786165 6.067120 6.431196 4.786564 7.005623 5.368691 4.651197 6.915532 4.310812 5.843677 2.194798 3.214794 1.103303 2.208325 8.738990 8.445731 8.539345 9.832251 6.121882 6.173672 8.490734 9.922643 8.403778 9.839298 4.152764 7.998177 5.569609 6.346667 3.892630 7.862172 4.858306 4.498507 6.122481 3.063128 2.416562 3.934883 3.977391 0.000000 6.207582 8.023352 3.304948 9.453693 9.452699 7.897155 9.912150 7.921869 10.231535 10.263444 7.347003 7.350244 6.188002 8.195588 5.783226 6.025603 8.075340 4.538949 7.060417 2.205981 3.254073 1.103997 2.235055 9.818585 9.792906 9.568214 11.015923 7.369563 7.688999 9.922973 11.278750 9.984175 11.319418 5.626159 9.126949 5.868076 6.662046 5.334318 8.941867 4.671197 4.875887 7.255691 2.385358 2.814472 4.237405 3.518678 1.782474 0.000000 5.793612 7.023382 3.300878 8.708620 9.284629 7.254380 9.469889 7.754578 9.540861 9.939789 6.451867 6.612524 5.479803 6.944514 5.288999 5.065015 6.623568 4.554082 5.714234 3.243496 2.206084 2.235175 1.103933 8.838985 9.868434 9.177111 10.544701 7.423458 7.623965 9.127528 10.492901 9.768820 11.035296 5.329889 7.814553 4.920030 6.258997 4.587689 7.315651 4.678806 5.337700 5.795966 3.493895 4.239293 2.804335 2.391020 2.967817 2.409814 0.000000 4.893374 6.219934 2.931239 7.412228 7.909860 5.933697 8.245683 6.369555 8.065752 8.419266 4.984960 5.603540 3.861333 5.543262 4.852126 3.362658 5.209729 4.328834 4.180451 3.210904 2.190253 2.209582 1.103264 7.660244 8.532511 8.114810 9.319978 6.186827 6.096582 7.577605 9.049807 8.156057 9.522848 3.756331 6.513958 4.596514 5.938239 2.822929 6.015439 4.867858 4.983403 4.359865 3.964140 3.949262 2.389636 3.061102 2.336595 2.967745 1.782336 0.000000 C20H27NO2 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 0 286.2194999999998 AuxInfo=1/0/N:19,16,17,22,23,13,14,10,9,20,21,18,15,7,8,5,11,4,12,6,3,2,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:1.3,2.3,3.3,6.3,7.3,17.3,19.3,22.1/rA:50OO1NCCCCCCCC3C3C3C3CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s5s6;s4;s5s9;s6;s1s2s6;s11;s11;s1;s13;s14;s3s15;s16s17;s3;s3;s20;s21s22;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s16;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3994067 0.1776905 0.1473535 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= 18528 NPrTT= 93229 LenC2= 16491 LenP2D= 51541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.27D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 278 278 278 278 278 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -981.760384845371 -981.907733259474 -0.147348414104 -982.034143449184 -0.126410189710 -980.916640268727 1.117503180458 -982.076404326511 -1.159764057784 -982.190317625101 -0.113913298590 -982.193759330460 -0.003441705359 -982.194601275226 -0.000841944767 -982.194707055935 -0.000105780709 -982.194717329661 -0.000010273726 -982.194973901740 -0.000256572078 -982.194973731726 0.000000170014 -982.194974219969 -0.000000488243 -982.194974866962 -0.000000646993 -982.194975000093 -0.000000133130 -982.194975003292 -0.000000003199 -982.194975003577 -0.000000000286 -982.194975003652 -0.000000000074 -982.194975003624 0.000000000028 -982.194975004 19 9.771325557220e+02 -6.331019640579e+03 2.349222110564e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769607. IVT= 264502 IEndB= 264502 NGot= 939524096 MDV= 120328910 LenX= 120328910 LenY= 120247813 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830519658. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 3.01D+02 7.33D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 6.49D+01 1.89D+00. 150 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 1.84D-01 3.63D-02. 150 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 6.18D-05 5.59D-04. 79 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 7.69D-09 6.99D-06. 4 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 5.27D-13 5.09D-08. 2 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 4.60D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 685 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.568 11.886 227.694 -15.746 5.858 181.616 354.853 18.905 390.139 -57.655 17.878 354.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6706.200S 2017-04-24T21:58:04.000+02:00 -18.79700 -18.75102 -13.98589 -10.01728 -9.95250 -9.92738 -9.92445 -9.91581 -9.91330 -9.91265 -9.90158 -9.90112 -9.90075 -9.89887 -9.89618 -9.89572 -9.89372 -9.89294 -9.89187 -9.88523 -9.88334 -9.88243 -9.88225 -1.00005 -0.92149 -0.84669 -0.79537 -0.76792 -0.72217 -0.70330 -0.67039 -0.66726 -0.65345 -0.65068 -0.64357 -0.61818 -0.58253 -0.55876 -0.54027 -0.53042 -0.51872 -0.51529 -0.49804 -0.48339 -0.47366 -0.45898 -0.45306 -0.44946 -0.43154 -0.42247 -0.41395 -0.40885 -0.40001 -0.39213 -0.38826 -0.38494 -0.37782 -0.37197 -0.36589 -0.36388 -0.34658 -0.34008 -0.33313 -0.33026 -0.32257 -0.31493 -0.31382 -0.31076 -0.30104 -0.30043 -0.29798 -0.29705 -0.29088 -0.28810 -0.28172 -0.27886 -0.27521 -0.27249 -0.26427 -0.25605 -0.24732 -0.22523 -0.21915 -0.20629 -0.16148 -0.05147 -0.03157 -0.01600 0.05151 0.07138 0.07284 0.08398 0.09080 0.09490 0.09708 0.10088 0.10732 0.11076 0.11624 0.11786 0.12601 0.12708 0.13076 0.13436 0.13591 0.14012 0.14210 0.14634 0.14920 0.15445 0.15889 0.16127 0.16306 0.16685 0.16897 0.17932 0.18398 0.18703 0.18859 0.19607 0.19852 0.20118 0.20407 0.20918 0.21236 0.21745 0.22290 0.22679 0.23381 0.24210 0.24919 0.25353 0.25493 0.26163 0.26677 0.27149 0.27423 0.27755 0.28023 0.28391 0.28924 0.29429 0.29659 0.30138 0.30856 0.30986 0.32021 0.32239 0.32521 0.33058 0.33758 0.34700 0.35033 0.35276 0.36627 0.36815 0.37212 0.37562 0.39333 0.39509 0.39781 0.40079 0.41069 0.41239 0.41959 0.42696 0.43191 0.43554 0.44146 0.44568 0.44925 0.45124 0.45195 0.46239 0.46757 0.47089 0.47799 0.48747 0.49301 0.50151 0.50436 0.51058 0.52084 0.52867 0.53244 0.54949 0.56542 0.56641 0.57840 0.58097 0.59436 0.61041 0.61167 0.63859 0.64190 0.64890 0.66493 0.66944 0.69717 0.71350 0.73995 0.75077 0.76944 0.78368 0.81188 0.83572 0.84256 0.85330 0.86480 0.88019 0.89211 0.91624 0.92805 0.93464 0.94139 0.94665 0.95222 0.96339 0.97627 0.98258 0.98855 0.99747 1.01055 1.01682 1.03820 1.03975 1.05350 1.05520 1.06674 1.08014 1.08642 1.11366 1.11881 1.12943 1.13572 1.15087 1.15566 1.16661 1.16894 1.18115 1.19807 1.20079 1.22629 1.24252 1.24528 1.25952 1.26473 1.28543 1.28890 1.32414 1.34510 1.39326 1.40838 1.43640 1.45645 1.50171 1.51695 1.55717 1.56567 1.73281 1.80766 22.33717 22.47708 22.48703 22.52764 22.54154 22.56838 22.58977 22.59631 22.60861 22.61910 22.63946 22.64179 22.66806 22.68433 22.68588 22.69204 22.69835 22.70314 22.75544 22.79894 31.53951 41.53363 41.58361 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 O O N 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 -0.258989 -0.239668 -0.082469 -0.263105 -0.115222 0.171121 -0.533487 -0.568616 -0.463395 -0.484094 0.328965 0.175515 -0.362333 -0.394901 -0.286206 -0.243138 -0.247558 -0.352617 -0.251918 -0.360684 -0.356535 -0.440115 -0.449620 0.277519 0.230195 0.238275 0.225126 0.265987 0.211464 0.236269 0.217116 0.206998 0.227371 0.264539 0.253054 0.240430 0.225338 0.217623 0.224362 0.170685 0.228315 0.227250 0.173688 0.227878 0.234286 0.181373 0.227004 0.207436 0.208480 0.231008 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C C C C C C C C C C C C -0.258989 -0.239668 -0.082469 0.014413 0.114973 0.171121 -0.070086 -0.091165 -0.010010 -0.049726 0.328965 0.175515 -0.097794 -0.141847 0.179561 -0.025515 -0.023196 0.046383 -0.024667 0.040882 0.059125 -0.005674 -0.010132 0.00000 8.19508623e-01 -1.19914896e-01 -5.02338594e-01 2.33568151e+02 1.18858258e+01 2.27693725e+02 -1.57459887e+01 5.85804195e+00 1.81615921e+02 -20.6243 -0.0005 -0.0002 0.0004 4.1844 6.2841 9.3712 12.6833 27.3288 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.1358 10.0434 26.7687 40.7575 45.2387 49.7804 72.5257 93.2457 104.7770 134.1478 143.7599 171.3712 213.8509 227.5733 250.2607 256.6547 273.0734 301.0793 322.5369 327.2098 357.5174 398.3693 406.2910 438.8855 478.1227 490.3294 511.0616 567.8064 574.6677 615.6433 630.6383 637.0421 692.5419 706.5390 729.8344 736.0486 757.6545 773.6570 776.9769 802.5593 814.2827 839.5122 841.8780 849.7796 851.1263 880.7979 891.6457 899.3081 917.5131 935.4740 938.2672 941.0371 952.4372 958.6339 964.4313 971.8117 974.3880 979.9095 990.1657 990.5670 995.7538 1007.9330 1030.6421 1041.1567 1063.2776 1065.6814 1067.7478 1078.4455 1088.8119 1094.0219 1112.7896 1115.6919 1144.5879 1155.0856 1160.6447 1167.0911 1172.5416 1185.1619 1188.1385 1190.4391 1198.9456 1209.6603 1212.9019 1222.9601 1234.3252 1243.1185 1248.2350 1253.7103 1263.5054 1267.1082 1286.2179 1290.1548 1290.7394 1292.6410 1309.4794 1313.2475 1320.8393 1324.8151 1344.4179 1363.9624 1376.1008 1387.5629 1432.9380 1450.1511 1463.4805 1469.2553 1474.1017 1474.7300 1476.9758 1477.7695 1479.6932 1482.0393 1494.8105 1495.7347 1586.8693 1603.5456 1613.7856 2799.7532 2821.8512 2838.2221 2994.6115 3007.7162 3010.4139 3010.6803 3013.7223 3020.6169 3021.9646 3022.9921 3032.9511 3048.1770 3052.2954 3058.5913 3065.8210 3073.7949 3075.3093 3081.5858 3085.1594 3090.9996 3091.8290 3119.0427 3129.1881 3145.0328 3153.9563 3163.8194 2.0402 3.2556 3.4459 4.8713 2.9027 3.8102 5.3000 4.2598 3.4990 3.2427 3.8949 3.3897 3.3774 3.8069 3.7718 2.5489 2.7651 4.1760 3.1249 2.2258 3.3311 2.3520 2.5472 2.2527 3.0551 3.3959 3.3292 2.8359 4.7946 6.4120 4.8313 2.9971 4.0880 1.8672 3.5384 1.4575 3.2580 3.5445 2.5988 1.8177 2.2005 2.4814 2.3672 1.4281 1.3206 2.7654 2.5948 2.7957 1.4712 2.6915 1.9882 2.6488 1.6942 2.0149 1.8230 1.9086 1.4805 1.7806 3.6092 1.5338 2.2041 2.4335 2.1198 2.4873 1.7607 1.8406 2.4289 2.2940 1.5241 1.5921 1.2003 1.4671 2.4487 2.3005 1.8568 1.7709 1.1481 1.6554 1.2319 1.3438 1.1730 2.0323 1.3952 1.5932 1.3805 1.4723 1.4794 1.4539 1.2290 1.3408 1.2297 1.7520 1.3386 1.4872 1.5788 1.4757 1.4202 1.3691 1.4867 1.3464 6.6608 1.5369 2.2559 1.0896 1.0816 1.0898 1.0950 1.0828 1.0842 1.1815 1.0874 1.7696 1.1047 1.1069 5.9357 7.6744 8.0015 1.0713 1.0714 1.0708 1.0601 1.0597 1.0595 1.0595 1.0638 1.0627 1.0714 1.0827 1.0823 1.0884 1.1019 1.0903 1.1047 1.1054 1.1051 1.1023 1.0912 1.1053 1.1011 1.0846 1.0883 1.0928 1.0950 1.1005 0.0005 0.0002 0.0015 0.0048 0.0035 0.0056 0.0164 0.0218 0.0226 0.0344 0.0474 0.0587 0.0910 0.1162 0.1392 0.0989 0.1215 0.2230 0.1915 0.1404 0.2509 0.2199 0.2477 0.2557 0.4115 0.4810 0.5123 0.5387 0.9329 1.4319 1.1321 0.7166 1.1552 0.5492 1.1105 0.4652 1.1019 1.2500 0.9244 0.6898 0.8597 1.0304 0.9885 0.6076 0.5636 1.2641 1.2155 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1.4909 10.9719 8.0522 2.8767 1.2593 3.8843 11.5815 1.4920 3.4374 2.5497 2.0732 2.1099 1.0539 4.6489 1.4243 1.9620 0.8607 36.3251 15.4117 51.7425 37.6369 46.9479 16.5926 38.2332 6.8363 2.3556 69.2355 58.1461 5.3031 49.9626 29.1062 81.7853 20.1114 12.5137 2.7497 5.8921 1.2996 3.1710 8.5440 1.9609 6.6580 8.0126 3.3427 17.3274 14.6186 1.6519 3.3321 1.9331 5.1418 4.4364 3.6109 3.2876 5.1920 0.6063 8.0218 4.7507 0.0824 2.6181 7.8154 8.2735 1.4980 1.9629 17.9101 12.9169 3.5925 16.6315 11.4144 14.2755 4.0647 10.1039 0.8516 87.3494 79.3374 75.0518 74.9602 245.3929 37.6782 40.4761 23.3589 29.5808 52.1646 15.9291 36.3704 37.6393 64.3825 12.5520 12.5987 65.8443 0.8866 22.3137 31.4987 59.4256 19.2560 80.9650 27.6460 2.2785 11.4335 30.7700 23.6479 11.8505 8 8 7 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 0.00 0.02 -0.02 0.01 0.00 -0.01 0.03 0.01 0.01 -0.01 0.00 0.01 -0.02 0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.03 0.00 0.00 -0.02 -0.01 0.03 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