Gaussian 09 GINC-KIMIK2027 CBGUSER 000218972 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:22,20,9,10,11,12,19,17,6,7,18,8,14,21,16,13,15,4,5,3,1,2/E:(3,4,5,6)(9,10)(18,19)/CRV:7.3,8.3,11.3,14.3,15.3,17.3/rA:53OONCCCCCCCCCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s4;s5;s5;s1s8;s2s13;s2;s15;s15;s16;s17;s16;s18s19;s21;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;s17;s18;s19;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18169.inp" -scrdir="/scratch/" chk=000218972.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000218972 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 22 22 13 44 14 15 4 5 8 6 9 10 7 11 12 7 23 24 25 26 13 27 28 29 30 31 32 33 34 35 36 37 38 39 40 14 41 42 43 16 17 18 20 19 45 21 46 21 47 48 49 50 22 51 52 53 1.4324 0.9845 1.4585 1.3838 1.5052 1.5041 1.4811 1.5604 1.5411 1.5386 1.5547 1.5427 1.5352 1.5339 1.1018 1.1025 1.1 1.1042 1.5488 1.1131 1.1146 1.0975 1.094 1.0948 1.1009 1.0965 1.0928 1.0936 1.0962 1.0947 1.0935 1.0965 1.0967 1.538 1.1162 1.11 1.1017 1.4214 1.3942 1.3927 1.492 1.4018 1.0851 1.41 1.0892 1.397 1.0884 1.0998 1.0974 1.1009 1.4949 1.0991 1.0993 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 4 4 5 3 3 3 6 6 9 3 3 3 7 7 11 4 4 4 7 7 23 5 5 5 6 6 25 3 3 3 13 13 27 4 4 4 29 29 30 4 4 4 32 32 33 5 5 5 35 35 36 5 5 5 38 38 39 1 1 1 8 8 14 2 2 2 13 13 42 2 2 16 15 15 18 15 15 19 16 16 21 17 17 21 16 16 16 48 48 49 18 18 19 21 21 21 51 51 52 1 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 44 15 5 8 8 6 9 10 9 10 10 7 11 12 11 12 12 7 23 24 23 24 24 6 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 8 14 41 14 41 41 13 42 43 42 43 43 16 17 17 18 20 20 19 45 45 21 46 46 21 47 47 48 49 50 49 50 50 19 22 22 51 52 53 52 53 53 110.2877 117.8684 109.9593 117.8008 116.4503 104.6149 113.9494 107.709 109.9311 110.9232 109.6182 102.6856 113.5484 109.0198 110.1233 111.6165 109.7109 107.0012 111.269 111.0531 111.0282 110.7461 105.8075 106.0437 111.7417 110.3578 111.9667 110.4587 106.3367 107.8947 112.5439 112.3703 109.8018 108.095 106.0463 111.4645 111.2531 111.5436 107.0414 107.4903 107.8275 111.261 110.7452 111.5867 106.8803 107.89 108.2928 111.2799 111.4688 111.3263 107.177 107.731 107.6515 111.2995 111.172 111.6048 107.9913 107.6942 106.8719 109.0481 109.6193 103.1322 112.541 111.5555 110.5119 103.221 108.7021 109.1732 111.6968 112.0777 111.5703 113.2319 125.0516 121.714 117.9399 120.6205 121.4373 118.9701 121.6175 119.4124 121.1717 119.4944 119.3339 120.6313 119.0804 120.2883 110.7693 112.1081 111.6561 107.5951 107.08 107.3884 119.5728 119.4799 120.9472 111.2557 111.1827 112.7046 107.3394 107.0452 107.0278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 44 15 15 15 14 14 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 3 3 3 9 9 9 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 6 6 6 9 9 9 3 3 3 11 11 11 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 7 7 7 11 11 11 4 4 4 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 1 1 1 8 8 8 41 41 41 2 2 17 17 2 2 16 16 15 15 20 20 15 15 15 18 18 18 15 15 45 45 16 16 46 46 17 17 47 47 18 18 18 19 19 19 1 1 1 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 13 13 13 14 14 14 15 15 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 8 14 41 13 42 43 16 17 6 9 10 6 9 10 7 11 12 7 11 12 13 27 28 13 27 28 7 23 24 7 23 24 7 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 6 25 26 6 25 26 6 25 26 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 5 25 26 5 25 26 5 25 26 1 14 41 1 14 41 1 14 41 2 42 43 2 42 43 2 42 43 18 20 18 20 19 45 19 45 21 46 21 46 48 49 50 48 49 50 21 47 21 47 19 22 19 22 18 22 18 22 51 52 53 51 52 53 -75.2163 48.3996 166.1196 175.5159 -65.7686 56.145 -178.4139 2.152 -20.0684 100.0174 -138.1468 -156.7209 -36.635 85.2007 30.9417 -87.9258 149.432 168.2399 49.3724 -73.2698 -117.7593 3.5379 123.1736 108.3469 -130.3558 -10.7201 0.5904 -120.8538 121.5613 -122.1467 116.4091 -1.1758 116.4547 -4.9895 -122.5744 62.9086 -177.6974 -57.2521 179.9569 -60.6491 59.7963 -57.8667 61.5273 -178.0274 -59.0321 59.69 -179.5919 -172.9642 -54.2421 66.476 65.4536 -175.8243 -55.1063 -29.3368 -151.5936 90.3089 91.9031 -30.3538 -148.4513 -145.9854 91.7578 -26.3397 179.655 -60.7584 59.4619 65.1475 -175.2659 -55.0455 -58.0848 61.5018 -178.2779 -172.3888 -51.9567 67.2621 -59.6549 60.7772 179.996 62.6937 -176.8742 -57.6555 17.9922 140.1057 -101.5874 139.5883 -98.2982 20.0087 -103.1733 18.9402 137.2471 -145.0825 93.0535 -31.8275 91.9298 -29.9343 -154.8152 -23.3299 -145.1939 89.9252 -58.8619 -175.4754 58.4834 62.6777 -53.9358 -179.977 -171.8717 71.5148 -54.5264 -179.5995 0.9584 -0.1441 -179.5862 179.5768 -0.5347 0.1881 -179.9234 0.0261 -179.8902 179.4634 -0.4529 96.8208 -142.9796 -22.4253 -82.6015 37.5981 158.1524 -0.1141 179.8776 179.9949 -0.0134 0.0437 -179.9186 179.9601 -0.0022 0.0004 179.9621 -179.9912 -0.0295 -59.1215 60.4628 -179.3665 120.9167 -119.499 0.6717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 318 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 53 53 53 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= 18915 NPrTT= 94083 LenC2= 16360 LenP2D= 50506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.45D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00138 0.00223 0.00249 0.00264 0.00322 0.00335 0.00686 0.00833 0.00877 0.00902 0.01039 0.01358 0.01440 0.01522 0.01565 0.01721 0.01968 0.02006 0.02055 0.02085 0.02098 0.02129 0.02143 0.02801 0.02983 0.03956 0.04256 0.04631 0.04774 0.04950 0.05161 0.05275 0.05311 0.05339 0.05406 0.05460 0.05491 0.05507 0.05556 0.05582 0.05638 0.05806 0.06011 0.06381 0.06421 0.06761 0.06922 0.07151 0.07179 0.07197 0.07200 0.07230 0.07291 0.07560 0.07846 0.09734 0.09848 0.10934 0.12053 0.12930 0.13307 0.13538 0.15134 0.15690 0.15862 0.15932 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16003 0.16013 0.16016 0.16029 0.16046 0.16069 0.16107 0.16121 0.16244 0.17036 0.17510 0.17917 0.20324 0.22029 0.22304 0.22737 0.23626 0.24459 0.24678 0.24875 0.24961 0.25072 0.25884 0.26438 0.27413 0.28062 0.28350 0.28411 0.28816 0.28986 0.29310 0.31050 0.31500 0.31658 0.32113 0.32361 0.32620 0.33040 0.33073 0.33237 0.33354 0.33477 0.33485 0.33504 0.33551 0.33675 0.33745 0.33766 0.33784 0.33936 0.33994 0.34013 0.34031 0.34072 0.34098 0.34135 0.34217 0.34297 0.34355 0.34396 0.34444 0.34479 0.34740 0.34863 0.34981 0.35338 0.36030 0.37359 0.40065 0.41025 0.41557 0.44450 0.45551 0.45994 0.47107 0.48669 0.50475 RFO step: Lambda=-4.95561607D-08. 1 2 3 0.00186390 0.00000171 0.00000000 0.00000092 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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1.94229 1.86986 1.88994 1.88860 1.93619 1.92700 1.93281 1.89308 1.88136 1.89196 1.92688 1.94088 1.94809 1.87445 1.88525 1.88567 1.92031 1.92757 1.95128 1.89192 1.87301 1.89799 1.90906 1.92011 1.82690 1.99252 1.91878 1.88912 1.84673 1.92785 1.90709 1.92835 1.92388 1.92830 2.01159 2.16069 2.11089 2.05594 2.09873 2.12851 2.08679 2.11095 2.08544 2.14093 2.06418 2.07808 2.11562 2.07960 2.08797 1.94310 1.93724 1.94236 1.88855 1.85760 1.89205 2.05619 2.10682 2.12018 1.94586 1.94523 1.94385 1.86831 1.87883 1.87807 -1.35994 0.84186 2.86792 3.04408 -1.15179 0.97297 -3.10033 0.04751 -0.24958 1.82963 -2.31887 -2.79820 -0.71899 1.41569 0.58615 -1.47686 2.64817 3.13825 1.07525 -1.08290 -2.16298 -0.05375 2.00653 1.61902 -2.55493 -0.49465 -0.19884 -2.33382 1.87991 -2.32744 1.82076 -0.24870 1.85879 -0.27619 -2.34565 1.22868 -2.97983 -0.89004 -3.04518 -0.97050 1.11929 -0.92133 1.15335 -3.04005 -1.05459 1.04463 3.14024 -3.03530 -0.93607 1.15954 1.13629 -3.04767 -0.95206 -0.68092 -2.81318 1.37927 1.42130 -0.71096 -2.80170 -2.74895 1.40197 -0.68877 -3.09669 -1.01783 1.08938 1.22902 -2.97531 -0.86809 -0.91013 1.16873 -3.00724 -2.95696 -0.86905 1.24682 -1.01210 1.07580 -3.09151 1.11991 -3.07537 -0.95950 0.55616 2.68086 -1.48335 2.67749 -1.48099 0.63799 -1.51881 0.60590 2.72487 -3.00185 1.12160 -1.00502 1.14558 -1.01416 -3.14078 -0.82614 -2.98587 1.17069 -1.01816 -3.10515 1.04177 1.13561 -0.95138 -3.08765 -3.00472 1.19147 -0.94479 -3.14042 0.00017 -0.00488 3.13571 3.14101 0.00317 0.00600 -3.13184 -0.00025 -3.14111 -3.14082 0.00151 1.06254 -3.11567 -1.00675 -2.08010 0.02488 2.13380 -0.00196 3.14074 3.13593 -0.00455 0.00411 -3.13802 -3.13823 0.00283 -0.00296 3.13916 3.13751 -0.00355 -1.02829 1.05828 -3.12729 2.11275 -2.08386 0.01375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000008 0.007414 0.001864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.342636e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 22 22 13 44 14 15 4 5 8 6 9 10 7 11 12 7 23 24 25 26 13 27 28 29 30 31 32 33 34 35 36 37 38 39 40 14 41 42 43 16 17 18 20 19 45 21 46 21 47 48 49 50 22 51 52 53 1.4749 0.9934 1.4787 1.4105 1.5124 1.501 1.4698 1.5675 1.5585 1.551 1.5514 1.5626 1.5466 1.5455 1.104 1.1058 1.1046 1.1059 1.5588 1.1055 1.1111 1.1062 1.1061 1.1047 1.105 1.1052 1.1068 1.106 1.1058 1.1042 1.106 1.1049 1.1059 1.5305 1.1019 1.106 1.1074 1.4257 1.4119 1.4109 1.5154 1.4148 1.0937 1.4216 1.098 1.4131 1.0965 1.1065 1.1033 1.1061 1.5196 1.1066 1.1067 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 4 4 5 3 3 3 6 6 9 3 3 3 7 7 11 4 4 4 7 7 23 5 5 5 6 6 25 3 3 3 13 13 27 4 4 4 29 29 30 4 4 4 32 32 33 5 5 5 35 35 36 5 5 5 38 38 39 1 1 1 8 8 14 2 2 2 13 13 42 2 2 16 15 15 18 15 15 19 16 16 21 17 17 21 16 16 16 48 48 49 18 18 19 21 21 21 51 51 52 1 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 44 15 5 8 8 6 9 10 9 10 10 7 11 12 11 12 12 7 23 24 23 24 24 6 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 8 14 41 14 41 41 13 42 43 42 43 43 16 17 17 18 20 20 19 45 45 21 46 46 21 47 47 48 49 50 49 50 50 19 22 22 51 52 53 52 53 53 106.6991 118.3326 111.2415 119.8734 119.3433 103.0172 114.0842 110.1396 109.9412 111.0847 108.5216 100.4373 113.735 111.7916 110.6418 111.3144 108.7617 105.7416 111.2173 109.9851 112.4299 110.3143 107.1816 103.9713 112.1484 108.9617 112.8007 110.6665 108.2244 115.1485 109.8217 112.3644 107.0177 105.7082 106.2574 112.0356 109.729 111.2897 107.1344 108.2852 108.2051 110.9315 110.4075 110.7432 108.4656 107.7952 108.4037 110.4068 111.2005 111.6176 107.3981 108.0168 108.0396 110.0258 110.4446 111.7989 108.3962 107.3164 108.7467 109.3854 110.0119 104.6694 114.17 109.9328 108.2381 105.8161 110.4567 109.2631 110.4895 110.2323 110.4786 115.2591 123.7934 120.9465 117.7972 120.2505 121.9522 119.5628 120.9497 119.4872 122.6645 118.2693 119.0662 121.2165 119.1507 119.6328 111.3295 110.9959 111.2879 108.2108 106.4351 108.402 117.8114 120.7115 121.4771 111.4891 111.4515 111.3743 107.0474 107.6494 107.6063 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 44 44 15 15 15 14 14 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 3 3 3 9 9 9 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 6 6 6 9 9 9 3 3 3 11 11 11 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 7 7 7 11 11 11 4 4 4 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 1 1 1 8 8 8 41 41 41 2 2 17 17 2 2 16 16 15 15 20 20 15 15 15 18 18 18 15 15 45 45 16 16 46 46 17 17 47 47 18 18 18 19 19 1 1 1 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 13 13 13 14 14 14 15 15 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 8 14 41 13 42 43 16 17 6 9 10 6 9 10 7 11 12 7 11 12 13 27 28 13 27 28 7 23 24 7 23 24 7 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 6 25 26 6 25 26 6 25 26 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 5 25 26 5 25 26 5 25 26 1 14 41 1 14 41 1 14 41 2 42 43 2 42 43 2 42 43 18 20 18 20 19 45 19 45 21 46 21 46 48 49 50 48 49 50 21 47 21 47 19 22 19 22 18 22 18 22 51 52 53 51 52 -77.8758 48.2881 164.369 174.3183 -66.0803 55.6493 -177.5364 2.8286 -14.2788 104.8495 -132.8378 -160.3366 -41.2083 81.1043 33.5682 -84.6332 151.7124 179.828 61.6266 -62.0278 -123.9224 -3.0654 114.9749 92.7344 -146.4086 -28.3683 -11.4107 -133.7326 107.6882 -133.3778 104.3004 -14.2789 106.4861 -15.8357 -134.4149 70.4035 -170.7277 -50.9947 -174.4693 -55.6006 64.1324 -52.7914 66.0774 -174.1897 -60.4138 59.8597 179.9329 -173.8997 -53.6262 66.447 65.1253 -174.6012 -54.528 -39.0101 -161.1796 79.0265 81.4375 -40.7321 -160.5259 -157.504 80.3265 -39.4674 -177.4278 -58.3172 62.413 70.4172 -170.4722 -49.742 -52.1425 66.968 -172.3018 -169.4288 -49.8022 71.4294 -57.9955 61.6311 -177.1373 64.1573 -176.2161 -54.9846 31.8751 153.612 -84.9787 153.4178 -84.8453 36.564 -87.0058 34.7311 156.1403 -171.978 64.2729 -57.5738 65.6477 -58.1013 -179.948 -47.3198 -171.0688 67.0845 -58.3455 -177.9254 59.6785 65.0657 -54.5142 -176.9103 -172.1604 68.2597 -54.1364 -179.9228 0.0221 -0.2765 179.6683 179.9537 0.1675 0.3387 -179.4475 -0.0121 -179.9675 -179.9559 0.0887 60.7815 -178.6071 -57.7813 -119.276 1.3354 122.1612 -0.11 179.9523 179.6794 -0.2584 0.2303 -179.7964 -179.8147 0.1586 -0.1675 179.8595 179.77 -0.2031 -58.92 60.6317 -179.1844 121.0523 -119.396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,20,9,10,11,12,19,17,6,7,18,8,14,21,16,13,15,4,5,3,1,2/E:(3,4,5,6)(9,10)(18,19)/CRV:7.3,8.3,11.3,14.3,15.3,17.3/rA:53OONCCCCCCCCCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s4;s5;s5;s1s8;s2s13;s2;s15;s15;s16;s17;s16;s18s19;s21;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;s17;s18;s19;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5832635 0.1283130 0.1209613 -9.93922 -9.92815 -9.92655 -9.90532 -9.90483 -9.90020 -9.89740 -9.89463 -9.89168 -9.88441 -9.88332 -9.88295 -9.88224 -9.87422 -9.87235 -9.87076 -9.86683 -0.98185 -0.92470 -0.83721 -0.78181 -0.72159 -0.71738 -0.71006 -0.69242 -0.67250 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0.72527 0.41933 -0.27620 0.59157 -0.23696 -0.61772 0.16724 0.09558 0.01508 0.20918 -0.43151 -0.48230 -0.18668 0.02134 -0.40737 0.17966 -0.35006 -0.11448 -0.29601 0.32385 -0.56077 -0.38641 -0.11842 -0.46837 -0.59034 0.15687 0.20889 0.18250 -0.14144 0.26359 -0.61417 -0.02479 -0.08380 -0.02070 0.29486 0.21779 0.11564 -0.69165 -0.89629 -0.23882 0.28850 -0.73641 -0.30976 -0.04795 0.06565 -0.27583 -0.61943 -0.22994 0.12195 -0.11047 0.23439 -0.21373 -0.12492 -0.04381 0.12162 -0.05643 0.26945 0.25283 -0.22756 -0.15403 -0.28694 -0.26166 0.52059 -0.00765 -0.18112 -0.33241 -0.16276 0.03111 -0.20873 0.21721 -0.01077 -0.49641 0.00440 -0.08551 -0.05937 0.17599 0.45455 0.27050 -0.04243 -0.23259 -0.07523 0.30372 0.27111 -0.04859 -0.29053 -0.22390 -0.19445 -0.03046 0.26109 0.04155 0.06952 -0.08089 -0.24829 0.30392 0.13328 0.09238 0.15346 -1.32120 -0.52545 0.01932 0.07603 0.06267 -0.07700 0.05988 -0.20086 0.02193 -0.02467 0.06847 0.09606 -0.25225 -0.12637 -0.10992 -0.29051 -0.24800 -0.09967 -0.01548 -0.55609 -0.78780 0.67800 -1.59625 -1.00750 0.03568 0.83985 -0.76750 0.08575 -0.33548 -0.34682 0.02838 0.03187 -0.15866 0.10272 0.11243 -0.62838 -0.35849 0.48972 -0.04920 -0.06265 0.34270 0.54446 0.05223 -0.08830 -0.02733 -0.15419 0.06740 0.01021 0.09231 -0.07128 -0.00020 0.01926 0.03367 0.09026 -0.04755 0.00023 0.00028 0.03033 0.00231 0.02296 -0.00419 -0.03613 0.07626 -0.12363 -0.00584 -0.00122 0.00796 0.08210 0.01403 -0.01086 -0.00886 -0.04950 -0.01629 -0.00032 -0.00169 0.00588 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 H 1S 2S 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -0.0682 -0.1395 -2.1884 2.1939 -124.6124 -129.0830 -145.2081 0.1458 0.2581 -1.4155 8.3554 3.8848 -12.2402 0.1458 0.2581 -1.4155 59.7823 -17.9425 -17.1164 29.8395 9.6633 -17.3332 16.1762 -4.7886 8.1996 6.2467 -9377.7612 -1408.8344 -1779.1761 698.6576 298.0500 710.6621 -182.4608 486.0528 -216.4881 -1798.6933 -1888.7065 -511.1960 -32.5198 132.0208 266.4662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,20,9,10,11,12,19,17,6,7,18,8,14,21,16,13,15,4,5,3,1,2/E:(3,4,5,6)(9,10)(18,19)/CRV:7.3,8.3,11.3,14.3,15.3,17.3/rA:53OONCCCCCCCCCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s4;s5;s5;s1s8;s2s13;s2;s15;s15;s16;s17;s16;s18s19;s21;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;s17;s18;s19;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5251057 0.1354919 0.1281587 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= 270 271 272 272 272 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 18915 NPrTT= 94083 LenC2= 16467 LenP2D= 50866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.78D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 271 271 273 273 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -945.984719734353 -946.145870692780 -0.161150958427 -946.479920261824 -0.334049569045 -946.491214022073 -0.011293760248 -946.509364669625 -0.018150647552 -946.510946487398 -0.001581817773 -946.510983570385 -0.000037082988 -946.510994057814 -0.000010487429 -946.511241884664 -0.000247826849 -946.511242163196 -0.000000278532 -946.511242362634 -0.000000199438 -946.511242592619 -0.000000229985 -946.511242606973 -0.000000014354 -946.511242607226 -0.000000000253 -946.511242607252 -0.000000000025 -946.511242607254 -0.000000000003 -946.511242607 16 9.424911800308e+02 -6.053679558679e+03 2.239334699097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737720. IVT= 260612 IEndB= 260612 NGot= 939524096 MDV= 143118829 LenX= 143118829 LenY= 143038864 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68440108e-02 -5.48859770e-02 -8.60988326e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010497555 0.009480455 0.027907142 -0.006577487 0.003266193 0.005613792 -0.006447650 0.013344512 -0.011677987 -0.000537466 -0.004203245 -0.000893495 -0.002002351 -0.005539146 0.001250623 -0.000711199 -0.000674474 -0.006047131 -0.002277922 -0.003936150 0.007048238 -0.006760420 -0.011995840 0.000557573 0.003425110 0.001684786 -0.000727171 0.001913458 -0.001661807 -0.000951950 0.000698380 0.002408028 -0.001068066 0.001081624 -0.000466839 0.002750008 -0.003332732 -0.006409746 0.000917711 -0.008916447 0.000439226 -0.001534913 0.007304915 0.013312682 -0.003110352 -0.001607565 -0.003971198 -0.001089749 -0.003760344 -0.006512783 0.001543891 0.001339380 -0.003709996 -0.001146496 -0.001255389 -0.004260953 0.000426730 -0.007533942 0.011060256 0.001960183 0.006733021 -0.001051324 -0.002861473 0.009426539 -0.003263232 -0.004557760 0.000874502 -0.002087701 -0.000614024 0.001937161 0.002644617 -0.001113399 -0.001731596 0.002831372 0.000779545 0.001899706 -0.000837764 0.002181665 -0.003895943 -0.002582611 0.004962539 0.000685422 -0.006890789 -0.000242040 0.005422363 0.000153395 -0.001715352 -0.001510405 -0.002851704 -0.006930164 -0.003021062 0.005440228 0.000990744 0.000035044 0.001741432 -0.005234763 -0.003690741 -0.002777011 0.003344194 0.000198005 -0.001798435 -0.009190909 -0.007038080 0.001483361 0.002997695 0.002853866 0.003520110 0.003503874 -0.000160244 0.002110588 -0.006224192 -0.007610319 0.003066186 0.002295175 -0.000082103 -0.005527347 -0.002123397 0.003929331 0.004147769 0.003487479 0.003225523 0.004520399 -0.011034068 0.002110806 -0.002221909 0.009101760 -0.001408570 -0.002890013 0.002983540 0.004850377 0.001047958 -0.004055986 -0.004405614 -0.003618866 0.001608265 0.003341189 0.004090154 -0.001677832 0.001971238 -0.004597760 -0.001244527 0.001795135 0.002783730 0.004237670 0.003692089 0.001851280 -0.003140834 -0.000471890 0.000089086 0.000409178 0.001697348 0.002368019 -0.004392518 0.004559694 0.001890312 0.001694104 -0.000751303 -0.004437491 0.000047231 0.027907142 0.004947881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -946.533242524020 -946.533280399809 -0.000037875789 -946.533379470378 -0.000099070568 -946.533377879604 0.000001590774 -946.533380488533 -0.000002608929 -946.533380440110 0.000000048423 -946.533380528327 -0.000000088217 -946.533380529089 -0.000000000762 -946.533380529187 -0.000000000098 -946.533380529278 -0.000000000091 -946.533380529 10 9.415659779729e+02 -6.050812711016e+03 2.238433450380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737720. IVT= 260612 IEndB= 260612 NGot= 939524096 MDV= 143118829 LenX= 143118829 LenY= 143038864 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.792033 -18.747824 -13.973753 -9.957163 -9.947629 -9.942906 -9.932541 -9.932238 -9.911019 -9.909504 -9.906457 -9.901513 -9.899358 -9.897080 -9.889107 -9.888206 -9.887134 -9.886689 -9.878538 -9.877982 -9.876950 -9.870996 -0.966361 -0.915436 -0.835459 -0.775482 -0.720733 -0.714010 -0.706483 -0.687058 -0.671618 -0.644615 -0.620341 -0.616886 -0.614980 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0.288366 0.292645 0.297583 0.302380 0.304332 0.310309 0.320293 0.326165 0.337468 0.342523 0.347646 0.352804 0.357501 0.366551 0.371550 0.375484 0.378050 0.382555 0.386914 0.390317 0.393299 0.399193 0.402200 0.405817 0.408423 0.411754 0.415297 0.426918 0.431974 0.440105 0.446565 0.448248 0.451349 0.460642 0.466301 0.474067 0.479475 0.485124 0.494607 0.503857 0.519078 0.520738 0.531898 0.552340 0.560005 0.573489 0.587748 0.590533 0.613129 0.621926 0.629807 0.639875 0.653013 0.668563 0.684648 0.699687 0.719194 0.724009 0.760834 0.779825 0.785605 0.809532 0.813804 0.826998 0.869311 0.872586 0.899230 0.910183 0.919981 0.932858 0.939864 0.946358 0.949840 0.960374 0.976469 0.983730 0.999781 1.009128 1.018805 1.026115 1.033676 1.036796 1.050933 1.067863 1.074362 1.084851 1.090104 1.099873 1.108074 1.113571 1.121596 1.127664 1.137958 1.147828 1.153458 1.164256 1.173391 1.197103 1.202463 1.206998 1.214369 1.232921 1.246635 1.249641 1.266917 1.285496 1.299994 1.305778 1.326018 1.335483 1.338290 1.381645 1.388761 1.428553 1.442571 1.466312 1.502881 1.597352 1.748180 1.861554 22.302053 22.471394 22.509710 22.543496 22.559773 22.590556 22.614236 22.626918 22.639608 22.641502 22.647739 22.652445 22.675885 22.677167 22.693423 22.700120 22.712103 22.724873 22.802312 31.595160 41.529673 41.589188 29.116103 29.118460 22.048560 15.955812 15.957449 15.958109 15.962024 15.961476 15.954977 15.957291 15.956347 15.954385 15.954966 15.954229 15.956115 15.956201 15.956881 15.956492 15.955795 15.955842 15.956128 15.955436 2.492444 2.539212 1.620065 1.531979 1.534482 1.380701 1.534244 1.587498 1.643664 1.387834 1.487223 1.549276 1.314478 1.378141 1.570812 1.398737 1.494114 1.523181 1.561251 1.368693 1.373934 1.431974 1.392209 1.182874 1.146397 1.039281 1.308196 1.350448 1.194260 1.262714 1.087476 1.070804 0.977846 1.126346 1.169401 1.047570 1.192697 1.233752 1.114278 1.078434 1.249475 1.100550 1.190611 1.199924 1.167702 1.378330 1.341121 1.398457 1.163439 1.519788 1.221915 1.501708 1.861744 1.430559 1.373136 1.674729 1.364283 1.643314 1.166314 2.260955 1.618435 1.818501 1.388295 1.582478 1.810562 1.193186 1.461020 1.282015 1.268923 1.259718 1.335488 1.195781 1.506884 1.395278 1.090055 1.254015 1.135095 1.341585 1.243734 1.202205 1.214326 1.182153 1.413347 1.049000 1.112494 1.049406 1.350299 1.157008 1.241998 1.069339 1.102911 1.317177 1.209003 1.191948 1.555808 1.184138 0.881392 1.028683 1.479421 1.423090 1.207467 1.454708 1.338440 1.286652 1.342806 1.494817 1.487462 1.198525 1.552679 1.364350 1.436926 1.427141 1.496279 1.422488 1.410437 1.483474 1.440427 1.286065 1.464411 1.664844 1.311269 1.539281 1.492522 1.471736 1.533676 1.828758 1.401947 1.383298 2.088718 1.746297 1.880796 1.717429 1.656515 1.674372 1.822908 2.133283 2.137148 1.914227 2.167189 1.927843 2.101539 1.812285 1.877429 2.508647 2.346726 2.654579 2.002639 2.081069 1.846404 1.954071 2.304120 1.797103 2.504258 2.083424 1.834215 2.112345 2.038404 2.033413 1.886038 2.114093 1.955036 2.025305 2.071567 2.053765 2.073048 2.033537 1.972322 1.855593 3.095389 2.355125 2.496788 2.323905 1.941121 2.012298 2.344816 2.138059 2.347112 2.525711 2.270586 2.526997 2.478595 2.820718 3.065161 2.928506 3.144080 2.891066 2.899164 2.933401 2.898223 2.860170 2.973041 2.893267 2.996725 2.863398 2.945400 2.979997 3.001414 2.939332 2.892600 2.698593 2.771387 2.579886 2.778946 2.769111 2.706254 2.746157 2.714486 2.722518 2.757371 2.721508 2.730433 2.711282 2.699295 2.730287 2.761178 2.839524 2.763019 2.804363 2.731636 2.709390 2.758898 2.865543 2.706431 2.684980 2.794486 2.756416 2.801717 2.851908 2.899997 2.846306 3.114417 3.065543 2.985131 2.959205 3.231247 4.213408 4.833121 5.456123 57.409798 57.416274 57.412267 57.412927 57.410105 57.408844 57.403429 57.402544 57.396793 57.391172 57.380085 57.396910 57.391200 57.393274 57.384652 57.393830 57.381914 57.395446 57.384334 80.070983 105.848245 105.840094 9.415659779729D+02 PT9507.100S 2017-11-28T15:39:16.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13227 0.85954 0.94020 0.89953 1.11241 1.21126 1.14250 0.31540 0.42302 0.40920 1.13224 0.85943 0.93504 0.90318 1.04334 1.16639 1.25077 0.22457 0.36478 0.42413 1.15940 0.83082 0.82037 0.81582 0.89238 1.17350 0.94579 0.07014 0.37006 0.13867 1.17445 0.81397 0.73967 0.43988 0.87965 0.87117 0.77907 0.00319 -0.03536 -0.04995 1.17446 0.81396 0.74046 0.44364 0.78584 0.86207 0.88129 -0.02934 -0.04198 -0.03145 1.17428 0.81415 0.72310 0.64972 0.85137 0.92745 0.89119 0.08370 0.25453 0.16167 1.17428 0.81414 0.72441 0.64234 0.89374 0.91459 0.86007 0.18560 0.21037 0.09737 1.17430 0.81409 0.72896 0.67633 0.84018 0.88599 0.91832 0.09504 0.15169 0.13636 1.17423 0.81418 0.72684 0.69968 0.91735 0.89828 0.90691 0.22218 0.18697 0.22496 1.17426 0.81413 0.72863 0.70092 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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 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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 H 1S 2S 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13236 0.85946 0.94527 0.91872 1.09548 1.18318 1.15579 0.31149 0.41915 0.42399 1.13229 0.85941 0.93439 0.92747 1.06326 1.16909 1.20483 0.26156 0.38621 0.38647 1.15928 0.83100 0.80812 0.80237 0.93256 1.19873 0.90491 0.11655 0.38299 0.09655 1.17449 0.81400 0.73863 0.45064 0.88074 0.86834 0.76182 -0.00400 -0.01223 -0.04929 1.17448 0.81399 0.73813 0.45599 0.77523 0.86554 0.87833 -0.04273 -0.00779 -0.05201 1.17430 0.81415 0.72239 0.65861 0.85955 0.91155 0.88856 0.09797 0.22839 0.17753 1.17430 0.81414 0.72478 0.64422 0.90909 0.90013 0.84967 0.26088 0.15590 0.07522 1.17430 0.81416 0.73034 0.64574 0.87720 0.87146 0.89586 0.12317 0.15844 0.09925 1.17428 0.81421 0.72588 0.70902 0.91670 0.87765 0.90679 0.24454 0.15932 0.22809 1.17428 0.81416 0.72578 0.71282 0.89849 0.89356 0.91036 0.19829 0.20260 0.21926 1.17426 0.81426 0.72399 0.70005 0.90067 0.88466 0.91898 0.21048 0.16864 0.24838 1.17426 0.81422 0.72569 0.71032 0.92030 0.90688 0.87879 0.24460 0.22144 0.15788 1.17447 0.81386 0.74290 0.58198 0.86121 0.80933 0.86651 0.06864 0.07422 0.15021 1.17440 0.81408 0.74519 0.64325 0.82295 0.88624 0.88285 0.10440 0.12626 0.13630 1.17443 0.81389 0.77111 0.34136 0.79267 0.91452 0.83080 -0.01598 0.00744 0.11052 1.17436 0.81396 0.75338 0.39456 0.87703 0.89649 0.81714 -0.05579 -0.09109 0.10521 1.17431 0.81411 0.74764 0.51693 0.90018 0.90128 0.83859 0.14159 0.05944 0.24705 1.17438 0.81397 0.74876 0.57114 0.88098 0.91759 0.81758 0.20975 0.14693 0.25094 1.17439 0.81403 0.74947 0.56411 0.87132 0.93001 0.80921 0.13598 0.19043 0.20605 1.17419 0.81430 0.72380 0.72301 0.93437 0.86812 0.92685 0.24115 0.15521 0.23651 1.17440 0.81407 0.75566 0.38004 0.86496 0.90631 0.80830 -0.04098 -0.22915 0.10462 1.17420 0.81432 0.72301 0.73121 0.89390 0.91902 0.91626 0.18450 0.23782 0.21945 0.51551 0.25930 0.51652 0.26385 0.51491 0.26815 0.51458 0.26864 0.51422 0.27833 0.51356 0.27160 0.51224 0.27898 0.51056 0.26748 0.51236 0.26413 0.51275 0.24089 0.51137 0.27775 0.51069 0.28662 0.51055 0.27718 0.51165 0.27138 0.51379 0.26415 0.51040 0.27749 0.51045 0.27246 0.51242 0.26948 0.52032 0.24327 0.51099 0.25551 0.51296 0.25336 0.48249 0.17098 0.51684 0.23475 0.51663 0.24923 0.51674 0.25491 0.50750 0.26274 0.51160 0.26916 0.50724 0.26015 0.50850 0.26423 0.50835 0.26343 0.51162 0.26601 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.444898 -0.324970 -0.233061 0.376868 0.400846 -0.532993 -0.508322 -0.389910 -0.756453 -0.749597 -0.744368 -0.754397 -0.143329 -0.335916 0.259223 0.314746 -0.341125 -0.532033 -0.444995 -0.797511 0.461763 -0.813675 0.225193 0.219636 0.216934 0.216775 0.207448 0.214846 0.208783 0.221961 0.223512 0.246352 0.210882 0.202694 0.212266 0.216970 0.222064 0.212110 0.217090 0.218097 0.236410 0.233500 0.233683 0.346529 0.248413 0.234139 0.228358 0.229759 0.219244 0.232604 0.227271 0.228216 0.222368 0.00000 -2.09199110e-01 -4.14049489e-01 -7.85741196e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5317 -1.0524 -1.9972 2.3193 -124.6600 -131.9482 -144.0377 0.1432 -3.3160 -6.1460 8.8886 1.6005 -10.4890 0.1432 -3.3160 -6.1460 55.2361 -31.3035 -23.1020 36.2296 -5.6319 -18.9930 12.0815 -20.8737 0.8626 4.7866 -8594.4066 -1606.4660 -1944.3926 795.3558 280.2987 801.6211 -167.4645 472.3867 -234.3302 -1711.3098 -1760.0669 -612.8431 -29.0165 154.7353 292.7248 0 -946.5333805 6.258E-9 1.274E-5 6.6084546,1.189896,-7.7983507,0.1064463,-2.4653845,-4.5694068 C01 [X(C19H31N1O2)] -0.2091991 -0.4140495 -0.7857412 @ -0.000031802 -0.000001067 -0.000021895 0.000033326 0.000008620 0.000027871 0.000022073 -0.000021869 0.000038522 -0.000001362 -0.000012353 -0.000060015 -0.000033345 0.000013282 -0.000002072 -0.000002852 -0.000002722 0.000035900 0.000004794 0.000007091 -0.000025049 -0.000007495 0.000025646 -0.000002705 0.000001468 0.000016592 0.000008398 -0.000006549 0.000006747 0.000029658 0.000019795 -0.000001200 -0.000004400 0.000005449 -0.000008045 0.000000326 0.000008446 0.000026338 0.000032419 -0.000012503 -0.000033313 -0.000019472 -0.000033487 0.000004967 -0.000018787 0.000013874 0.000010931 -0.000017051 0.000007752 -0.000011962 0.000007205 -0.000007077 0.000002575 0.000006783 0.000014147 -0.000002056 -0.000010304 0.000000380 -0.000015684 -0.000004832 -0.000007404 -0.000018653 0.000005512 -0.000000243 0.000001089 -0.000000126 0.000001539 0.000008772 -0.000015822 -0.000007322 0.000007705 -0.000004521 -0.000003452 0.000000491 -0.000003044 -0.000003185 0.000002097 -0.000000307 0.000008137 -0.000001527 -0.000004053 -0.000000142 -0.000013286 0.000003102 0.000008741 0.000005007 0.000008383 0.000003920 0.000004596 0.000003755 -0.000003473 0.000005646 0.000009721 0.000007971 0.000001984 -0.000001224 -0.000000613 0.000001725 -0.000007661 0.000000882 0.000004984 -0.000005507 -0.000004415 -0.000004811 0.000005161 -0.000000056 0.000004971 0.000006481 0.000005650 0.000001650 0.000000534 -0.000002458 0.000003101 -0.000002211 0.000003806 -0.000003804 -0.000005793 -0.000001360 -0.000000906 0.000003289 0.000004827 -0.000014311 -0.000002453 0.000000449 0.000005895 -0.000001255 -0.000010779 0.000005060 0.000005918 0.000009362 -0.000018570 0.000005422 0.000000529 -0.000000776 -0.000013804 0.000000863 -0.000002130 0.000000474 0.000000993 -0.000004893 -0.000007272 -0.000001867 0.000009242 0.000011093 -0.000000414 -0.000001799 0.000010322 -0.000007865 0.000003474 0.000009281 0.000001225 0.000001554 -0.000006615 0.000001966 -0.000002442 -0.000002321 -0.000000846 -0.000003650 -0.000004957 274.2087999999998 AuxInfo=1/0/N:22,20,9,10,11,12,19,17,6,7,18,8,14,21,16,13,15,4,5,3,1,2/E:(3,4,5,6)(9,10)(18,19)/CRV:7.3,8.3,11.3,14.3,15.3,17.3/rA:53OONCCCCCCCCCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s4;s5;s5;s1s8;s2s13;s2;s15;s15;s16;s17;s16;s18s19;s21;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;s17;s18;s19;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000218972 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:22,20,9,10,11,12,19,17,6,7,18,8,14,21,16,13,15,4,5,3,1,2/E:(3,4,5,6)(9,10)(18,19)/CRV:7.3,8.3,11.3,14.3,15.3,17.3/rA:53OONCCCCCCCCCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s4;s5;s5;s1s8;s2s13;s2;s15;s15;s16;s17;s16;s18s19;s21;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;s17;s18;s19;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12098.inp" -scrdir="/scratch/" chk=000218972-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000218972 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000257 0.000065 0.085819 0.023764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.204464e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1924.2798798766 282 652 282 84 84 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 53 53 53 1.00e+00 60 F C19H31NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,20,9,10,11,12,19,17,6,7,18,8,14,21,16,13,15,4,5,3,1,2/E:(3,4,5,6)(9,10)(18,19)/CRV:7.3,8.3,11.3,14.3,15.3,17.3/rA:53OONCCCCCCCCCCCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s4;s5;s5;s1s8;s2s13;s2;s15;s15;s16;s17;s16;s18s19;s21;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s1;s17;s18;s19;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5251057 0.1354919 0.1281587 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= 18915 NPrTT= 94083 LenC2= 16467 LenP2D= 50866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.78D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 271 271 271 273 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -946.033540762416 -946.185468497256 -0.151927734840 -946.504014581105 -0.318546083848 -946.508913240873 -0.004898659769 -946.531763941769 -0.022850700896 -946.533329443954 -0.001565502185 -946.533391142266 -0.000061698312 -946.533402855779 -0.000011713512 -946.533339070184 0.000063785595 -946.533346069682 -0.000006999498 -946.533344176439 0.000001893242 -946.533346602799 -0.000002426360 -946.533346651230 -0.000000048432 -946.533346651684 -0.000000000454 -946.533346651770 -0.000000000085 -946.533346651784 -0.000000000015 -946.533346652 16 9.415663115774e+02 -6.050813175114e+03 2.238433637008e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261088 IEndB= 261088 NGot= 402653184 MDV= 402488543 LenX= 402488543 LenY= 402408578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652368 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 3.19D+02 9.85D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 7.64D+01 2.20D+00. 159 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 2.27D-01 4.76D-02. 159 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 4.08D-05 6.01D-04. 71 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 4.07D-09 6.88D-06. 3 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 3.33D-13 6.16D-08. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 3.05D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 712 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.532 24.757 181.838 -1.131 1.203 202.797 406.109 52.813 297.821 -3.860 9.407 380.128 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9836.300S 2017-11-28T16:21:19.000+01:00 -18.79203 -18.74782 -13.97375 -9.95714 -9.94763 -9.94290 -9.93255 -9.93224 -9.91100 -9.90951 -9.90645 -9.90150 -9.89935 -9.89707 -9.88910 -9.88820 -9.88713 -9.88669 -9.87854 -9.87799 -9.87695 -9.87100 -0.96636 -0.91543 -0.83546 -0.77547 -0.72073 -0.71401 -0.70648 -0.68705 -0.67162 -0.64462 -0.62034 -0.61689 -0.61498 -0.60708 -0.59582 -0.55957 -0.55320 -0.52763 -0.50841 -0.49823 -0.47946 -0.46013 -0.44451 -0.42801 -0.42187 -0.42138 -0.41108 -0.40713 -0.39915 -0.38593 -0.38249 -0.37663 -0.37262 -0.36649 -0.36237 -0.36192 -0.35863 -0.35264 -0.34786 -0.34543 -0.33713 -0.33586 -0.33065 -0.32676 -0.32181 -0.31545 -0.31232 -0.30874 -0.30416 -0.30149 -0.29702 -0.28453 -0.27914 -0.27292 -0.27184 -0.26833 -0.26664 -0.26280 -0.21636 -0.21474 -0.18523 -0.14880 -0.03162 -0.02024 0.02929 0.06373 0.08097 0.08125 0.08817 0.09518 0.09748 0.09932 0.10081 0.10455 0.10683 0.11408 0.11886 0.12214 0.12402 0.12619 0.13034 0.13292 0.13652 0.14293 0.14600 0.15106 0.15381 0.15428 0.15694 0.16093 0.16191 0.16918 0.16995 0.17420 0.17751 0.18194 0.18353 0.18640 0.18794 0.19187 0.19923 0.20153 0.21032 0.21198 0.21532 0.21740 0.22177 0.23312 0.23626 0.23880 0.24868 0.25147 0.25406 0.25997 0.26503 0.26792 0.27981 0.28346 0.28836 0.29264 0.29763 0.30240 0.30435 0.31032 0.32029 0.32617 0.33749 0.34258 0.34765 0.35280 0.35749 0.36655 0.37154 0.37548 0.37805 0.38256 0.38691 0.39033 0.39330 0.39920 0.40221 0.40588 0.40840 0.41175 0.41531 0.42696 0.43207 0.44012 0.44657 0.44827 0.45136 0.46064 0.46630 0.47407 0.47950 0.48510 0.49460 0.50387 0.51909 0.52074 0.53193 0.55236 0.55998 0.57348 0.58776 0.59054 0.61315 0.62193 0.62982 0.63988 0.65301 0.66858 0.68464 0.69965 0.71922 0.72402 0.76083 0.77981 0.78559 0.80953 0.81383 0.82702 0.86932 0.87259 0.89923 0.91018 0.91999 0.93285 0.93989 0.94636 0.94984 0.96039 0.97648 0.98373 0.99977 1.00912 1.01880 1.02612 1.03367 1.03678 1.05092 1.06786 1.07437 1.08483 1.09010 1.09987 1.10808 1.11357 1.12160 1.12766 1.13795 1.14783 1.15346 1.16426 1.17338 1.19711 1.20246 1.20699 1.21437 1.23291 1.24667 1.24965 1.26694 1.28550 1.29999 1.30578 1.32601 1.33548 1.33829 1.38164 1.38878 1.42855 1.44258 1.46634 1.50287 1.59732 1.74817 1.86158 22.30207 22.47139 22.50971 22.54351 22.55977 22.59057 22.61424 22.62692 22.63962 22.64150 22.64774 22.65244 22.67589 22.67717 22.69342 22.70012 22.71210 22.72488 22.80232 31.59516 41.52967 41.58919 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.444868 -0.324892 -0.233176 0.376789 0.400916 -0.532834 -0.508221 -0.390085 -0.756418 -0.749507 -0.744266 -0.754456 -0.143509 -0.335854 0.259077 0.315051 -0.341222 -0.532150 -0.445081 -0.797492 0.461896 -0.813711 0.225155 0.219608 0.216898 0.216723 0.207453 0.214921 0.208761 0.221983 0.223507 0.246329 0.210862 0.202681 0.212251 0.216947 0.222041 0.212112 0.217102 0.218109 0.236476 0.233479 0.233758 0.346541 0.248396 0.234149 0.228342 0.229736 0.219220 0.232603 0.227267 0.228226 0.222377 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 O O N C C C C C C C C C C C C C C C C C C C -0.098327 -0.324892 -0.233176 0.376789 0.400916 -0.088071 -0.074599 0.032288 -0.102166 -0.089635 -0.093027 -0.107133 0.092967 0.131382 0.259077 0.315051 -0.092826 -0.298000 -0.216739 -0.115933 0.461896 -0.135841 0.00000 1.50527913e-02 -8.93237678e-01 -1.85685507e-01 2.73531847e+02 2.47574876e+01 1.81838321e+02 -1.13065700e+00 1.20306834e+00 2.02796839e+02 -17.9441 -4.5965 -0.0004 0.0003 0.0005 9.4509 19.5404 21.4494 27.9821 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3783 19.6380 27.5231 49.6728 49.8862 70.4109 88.5715 114.4037 128.9658 140.8665 150.5721 156.7913 177.6282 200.4804 203.0698 229.5730 242.8753 254.3310 263.5004 276.5727 289.6784 299.6588 304.4471 308.8745 317.3420 340.8545 345.7102 362.3539 394.0241 407.2472 417.0839 427.2885 441.3921 449.6879 478.6123 483.8133 505.3637 553.7998 559.9341 562.9817 582.9433 593.0345 691.5929 711.3628 721.8265 732.5893 777.2687 806.1936 819.1120 829.9539 849.6791 886.6516 890.3413 903.7184 906.6965 920.8214 924.1170 932.3049 934.6145 939.2353 957.4801 966.8139 978.2125 984.8037 1008.9812 1018.2238 1023.0268 1027.7495 1043.5210 1049.5570 1073.7912 1083.7333 1107.3659 1122.5063 1128.6251 1167.7269 1170.5116 1175.1897 1192.2074 1199.8571 1210.9931 1220.4301 1238.2073 1239.6313 1253.9082 1259.5058 1269.1755 1274.9961 1293.7294 1309.0938 1320.9014 1337.9801 1351.4803 1362.0077 1365.8949 1372.3819 1377.5088 1383.1636 1384.9458 1387.7289 1396.2622 1399.4644 1411.1482 1451.1056 1452.6612 1455.9829 1457.8830 1460.9497 1463.5441 1470.0728 1470.9432 1471.6690 1473.1048 1477.7631 1479.8638 1481.5429 1486.3933 1489.2068 1493.2763 1500.4359 1596.1868 1622.3818 2947.4023 2969.3476 2971.6175 2972.7782 2973.4170 2975.5707 2978.7357 2984.2431 2996.0353 3001.9850 3040.9824 3049.4706 3050.0830 3052.9865 3054.0141 3060.9400 3062.3605 3067.2988 3067.9850 3071.0662 3076.3878 3080.1355 3080.4264 3080.9530 3082.2572 3084.3220 3087.5625 3112.7471 3126.8145 3164.6122 3528.6377 3.4916 4.3926 3.6487 1.1962 2.1117 4.1095 4.1508 4.1368 3.4675 1.1269 2.3299 3.6643 3.6919 2.6262 1.0659 1.7779 1.4894 2.2419 2.6183 2.5142 1.4918 1.2961 1.3260 2.1653 3.0688 2.6852 3.4864 2.2589 2.2393 2.1170 1.8897 1.5254 2.8867 3.6284 2.2494 3.7626 3.3637 3.3685 3.0309 4.5908 3.0474 3.4962 4.4805 5.3785 3.2551 2.1605 3.7493 1.4064 2.4378 2.9853 2.3392 1.3133 1.8367 1.7342 2.1250 2.5314 1.7369 1.8239 1.4283 2.2639 1.8474 2.2588 1.4690 1.2712 1.5050 1.4964 1.8822 1.8250 1.5060 1.5528 1.4437 2.1156 2.2321 1.9981 2.3044 2.2045 1.5878 2.6530 2.9893 1.8326 1.9777 1.7876 1.6040 1.4141 2.8844 2.0584 3.0848 1.4492 1.5874 1.4054 1.7213 1.2766 1.3133 1.3175 1.2373 1.4124 2.4919 1.3104 1.2516 1.2255 1.2394 1.3101 2.9037 1.0786 1.1193 1.0776 1.0716 1.0467 1.0609 1.0471 1.0764 1.1922 1.0690 1.0590 1.1555 1.0748 1.0706 1.0565 1.0594 2.0550 6.9285 6.1985 1.0656 1.0348 1.0351 1.0371 1.0356 1.0369 1.0358 1.0557 1.0589 1.0652 1.0920 1.0977 1.0968 1.1003 1.1067 1.0994 1.0991 1.0996 1.1002 1.1011 1.0999 1.0986 1.0984 1.0964 1.0923 1.0986 1.0993 1.0913 1.0893 1.0939 1.0652 0.0006 0.0010 0.0016 0.0017 0.0031 0.0120 0.0192 0.0319 0.0340 0.0132 0.0311 0.0531 0.0686 0.0622 0.0259 0.0552 0.0518 0.0854 0.1071 0.1133 0.0738 0.0686 0.0724 0.1217 0.1821 0.1838 0.2455 0.1747 0.2048 0.2069 0.1937 0.1641 0.3314 0.4323 0.3036 0.5189 0.5061 0.6087 0.5599 0.8573 0.6101 0.7244 1.2626 1.6036 0.9993 0.6832 1.3346 0.5386 0.9637 1.2116 0.9950 0.6083 0.8578 0.8345 1.0293 1.2646 0.8739 0.9340 0.7351 1.1767 0.9979 1.2440 0.8282 0.7264 0.9027 0.9141 1.1606 1.1358 0.9662 1.0078 0.9808 1.4639 1.6127 1.4834 1.7295 1.7711 1.2817 2.1587 2.5034 1.5545 1.7088 1.5687 1.4489 1.2803 2.6720 1.9239 2.9276 1.3880 1.5654 1.4190 1.7695 1.3465 1.4133 1.4399 1.3601 1.5673 2.7860 1.4770 1.4144 1.3905 1.4237 1.5117 3.4068 1.3382 1.3917 1.3460 1.3419 1.3163 1.3388 1.3332 1.3722 1.5213 1.3668 1.3626 1.4909 1.3900 1.3936 1.3805 1.3919 2.7258 10.4006 9.6126 5.4540 5.3756 5.3855 5.4001 5.3943 5.4092 5.4149 5.5394 5.6001 5.6559 5.9498 6.0145 6.0119 6.0422 6.0815 6.0692 6.0727 6.0954 6.1011 6.1185 6.1332 6.1409 6.1411 6.1321 6.1143 6.1577 6.1746 6.2296 6.2750 6.4547 7.8143 0.1408 0.1098 0.0981 0.2976 0.0632 0.1964 0.5207 1.0701 0.3010 0.4034 0.4472 0.3583 9.0713 3.5040 0.4805 3.6591 3.6313 0.0124 2.0389 1.1572 0.0614 0.1545 0.0795 0.2878 1.5579 0.6781 1.4098 0.7019 6.2929 4.0821 18.5497 137.2991 3.7664 9.0764 0.1531 2.1944 27.2086 0.9311 3.9189 3.4530 1.9027 3.5923 1.4028 0.4791 0.6368 0.9246 5.5633 46.3043 2.0283 24.2456 14.7932 6.2868 14.5380 5.6100 14.8649 13.3278 0.1769 8.6880 3.3121 20.1980 10.0875 17.7289 5.1233 2.4767 6.1994 4.7034 72.8283 7.8109 0.0861 18.0329 13.0646 12.4914 3.9020 12.4187 95.8652 86.1404 11.8040 61.3198 13.5307 6.0648 155.8663 48.3660 25.4047 2.4492 43.3184 15.9316 39.9632 3.4872 1.3273 1.8445 19.9977 2.7829 0.6757 20.4932 2.9820 30.8981 5.1523 15.7675 44.8588 15.1777 11.0802 10.5989 2.4532 7.5680 68.7993 3.0292 10.1235 14.1578 5.1775 11.0699 4.2082 2.7510 11.2667 2.1343 17.9260 10.7738 15.0303 15.4139 4.3492 120.6721 0.7727 13.0642 38.2662 25.0241 29.1691 52.5112 24.8064 27.3560 28.6645 24.9749 35.8431 30.9786 10.7814 18.2852 21.5620 16.4204 37.7279 4.8175 7.4700 34.8975 35.1955 82.7842 41.7332 101.7680 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