Gaussian 09 GINC-KIMIK2034 CBGUSER 000201393 EM64L-G09RevD.01 3-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 344.2356999999997 0 1 AuxInfo=1/0/N:27,9,19,20,7,10,16,17,26,22,8,15,23,24,21,25,13,14,18,11,12,6,5,2,3,4,1/E:(3,4)(7,8)(17,18)(20,21)(24,25)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:51OO1O1ONNCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s9;s2s5;s3s5;s11;s12s13;s1s10;s13;s14;s1;s16;s17s19;s18;s18;s21;s4s21;s6s23;s22s25;s4;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s17;s19;s20;s22;s23;s24;s24;s26;s6;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19635.inp" -scrdir="/scratch/" chk=000201393.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 000201393 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26 27 27 27 15 18 11 12 24 27 8 11 12 25 47 48 8 9 28 29 30 31 10 32 33 15 34 35 13 14 14 16 17 36 37 19 38 20 39 21 22 20 40 41 23 24 26 42 25 43 44 45 26 46 49 50 51 1.4615 1.3821 1.203 1.2032 1.4395 1.4416 1.4823 1.4405 1.4406 1.4269 1.0121 1.0116 1.5358 1.5319 1.108 1.1102 1.1153 1.1149 1.5332 1.1073 1.1103 1.527 1.1068 1.1119 1.5035 1.5028 1.4236 1.3775 1.3775 1.1032 1.1027 1.416 1.0907 1.416 1.0907 1.4185 1.3961 1.3896 1.0913 1.0912 1.3893 1.5051 1.3989 1.0856 1.4139 1.0921 1.1072 1.1095 1.4048 1.0874 1.0935 1.0946 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 24 8 8 11 25 25 47 8 8 8 9 9 28 5 5 5 7 7 30 7 7 7 10 10 32 9 9 9 15 15 34 2 2 5 3 3 5 11 11 14 12 12 13 1 1 1 10 10 36 13 13 19 14 14 20 1 1 21 16 16 20 17 17 19 18 18 23 18 18 26 21 21 25 4 4 4 21 21 44 6 6 23 22 22 25 4 4 4 49 49 50 1 4 5 5 5 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 18 27 11 12 12 47 48 48 9 28 29 28 29 29 7 30 31 30 31 31 10 32 33 32 33 33 15 34 35 34 35 35 5 13 13 5 14 14 14 16 16 13 17 17 10 36 37 36 37 37 19 38 38 20 39 39 21 22 22 20 40 40 19 41 41 23 24 24 26 42 42 25 43 43 21 44 45 44 45 45 23 26 26 25 46 46 49 50 51 50 51 51 117.9466 114.2222 123.5579 123.4695 112.5869 114.5795 114.651 110.4979 112.4152 108.7535 109.6023 110.135 110.2251 105.4651 112.0658 108.0947 108.0503 110.9165 109.851 107.7166 111.4995 110.1391 110.1156 110.3573 109.0593 105.493 111.9383 110.6342 109.7229 109.5259 108.7177 106.1162 124.5542 130.664 104.7785 124.363 130.8045 104.8265 108.9045 129.87 121.2249 108.8726 129.8875 121.2395 103.216 108.2868 108.7276 112.329 113.2755 110.5885 117.6794 121.4717 120.8488 117.6743 121.4693 120.8562 113.0999 125.5156 121.3838 121.0928 118.8744 120.0325 121.089 118.8821 120.0288 118.7644 119.8427 121.3843 119.3008 121.4621 119.237 120.4055 118.8027 120.7866 112.5229 110.2509 101.5748 111.6721 110.9454 109.4162 119.6254 120.2179 119.9988 120.1452 119.4095 120.4412 110.2784 110.6532 102.643 111.0332 110.9817 110.9697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 15 15 27 27 27 24 24 24 11 11 11 12 12 12 8 8 12 12 8 8 11 11 47 47 48 48 9 9 9 28 28 28 29 29 29 8 8 8 28 28 28 29 29 29 7 7 7 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 2 2 5 5 3 3 5 5 11 11 16 16 11 11 14 14 12 12 13 13 13 13 38 38 14 14 39 39 1 1 22 22 1 1 21 21 16 16 40 40 18 18 24 24 18 18 18 23 23 23 18 18 42 42 21 21 43 43 6 6 23 23 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 15 15 15 18 18 24 24 24 27 27 27 8 8 8 8 8 8 11 11 11 11 12 12 12 12 25 25 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 24 24 26 26 26 26 25 25 25 25 26 26 26 26 10 36 37 21 22 21 44 45 49 50 51 7 30 31 7 30 31 2 13 2 13 3 14 3 14 23 26 23 26 5 30 31 5 30 31 5 30 31 10 32 33 10 32 33 10 32 33 15 34 35 15 34 35 15 34 35 1 36 37 1 36 37 1 36 37 14 16 14 16 13 17 13 17 12 17 12 17 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 23 24 23 24 26 42 26 42 17 41 17 41 25 43 25 43 4 44 45 4 44 45 25 46 25 46 6 26 6 26 22 46 22 46 -178.2917 62.4581 -57.7469 177.0854 -3.1975 -73.9775 51.4112 167.3397 -63.2371 60.0048 178.4625 -72.0274 165.4442 49.1362 100.3103 -22.2181 -138.5261 -5.7388 174.8597 -178.8199 1.7786 5.9598 -174.8486 179.0481 -1.7604 -26.8159 157.751 -156.1311 28.4359 -70.1388 50.7722 169.7414 167.6331 -71.4559 47.5133 52.8086 173.7196 -67.3112 178.2789 -58.8542 57.0784 -60.2784 62.5885 178.5211 55.682 178.5489 -65.5185 -174.8627 62.6786 -54.0712 62.3953 -60.0634 -176.8133 -53.0489 -175.5077 67.7425 78.6857 -164.8979 -38.7043 -158.2263 -41.8099 84.3837 -42.6871 73.7293 -160.0771 179.5859 -0.1315 -1.0639 179.2187 -179.8701 -0.0887 1.0115 -179.2071 0.0329 -179.7709 179.7793 -0.0245 179.6229 -0.2173 -0.0644 -179.9046 -179.662 0.1996 0.096 179.9577 0.0802 -179.7405 179.9215 0.1008 -0.08 179.7581 -179.9425 -0.1044 179.8271 -1.2227 0.0969 179.0471 -179.6525 0.1683 0.0426 179.8634 -0.0082 -179.8445 179.8104 -0.0258 -0.3664 -179.5369 -179.2997 1.5298 155.5493 30.9382 -91.4146 -25.5287 -150.1398 87.5074 0.0885 179.3559 -179.7364 -0.4689 -174.9429 0.5003 4.2109 179.6541 175.059 -4.2008 -0.3569 -179.6167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 282 306 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 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 113214 LenC2= 18292 LenP2D= 55089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.54D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00318 0.00338 0.00417 0.00455 0.00609 0.00745 0.00831 0.00981 0.01034 0.01140 0.01191 0.01316 0.01337 0.01564 0.01609 0.01712 0.01826 0.01944 0.01976 0.01985 0.02034 0.02047 0.02064 0.02064 0.02103 0.02123 0.02128 0.02188 0.02198 0.02221 0.02516 0.03416 0.03473 0.03522 0.03931 0.04225 0.04339 0.04782 0.04825 0.04834 0.05259 0.05489 0.05758 0.06010 0.07390 0.08285 0.08440 0.08473 0.09487 0.09998 0.10533 0.11005 0.11979 0.12189 0.12196 0.12373 0.12868 0.13550 0.14397 0.15581 0.15968 0.15999 0.16000 0.16000 0.16000 0.16003 0.16026 0.16039 0.16103 0.16144 0.16378 0.21768 0.21936 0.21982 0.22001 0.22169 0.22283 0.22454 0.22597 0.23200 0.23745 0.24132 0.24539 0.24729 0.24970 0.24997 0.24999 0.25001 0.25037 0.25150 0.25799 0.26720 0.29003 0.29158 0.29287 0.29381 0.30155 0.30831 0.31705 0.32089 0.32116 0.32299 0.32426 0.32570 0.32593 0.32717 0.32817 0.32900 0.32933 0.32987 0.33315 0.33441 0.34172 0.34305 0.34381 0.34531 0.34616 0.34667 0.34673 0.34731 0.34764 0.35089 0.35212 0.35564 0.36388 0.38782 0.39421 0.39673 0.40116 0.40759 0.40786 0.41380 0.42366 0.43307 0.44216 0.44828 0.45657 0.45775 0.46198 0.46541 0.47477 0.47903 0.49691 0.50634 0.81857 1.03286 RFO step: Lambda=-5.01420297D-08. 1 2 3 0.00181011 0.00000112 0.00000000 0.00000076 0.00000064 0.00000064 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 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 2.77981 2.67659 2.37541 2.37389 2.77685 2.76893 2.78282 2.69232 2.69782 2.64866 1.91799 1.91796 2.92457 2.91672 2.09599 2.09190 2.08826 2.08814 2.91799 2.09591 2.08967 2.89519 2.09626 2.09364 2.83417 2.83297 2.67657 2.65034 2.65041 2.09841 2.09993 2.68282 2.06820 2.68272 2.06820 2.68867 2.67173 2.67938 2.06961 2.06965 2.66128 2.88336 2.66766 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0.00006 -0.00001 -0.00003 -0.00007 -0.00007 -0.00005 -0.00005 2.77990 2.67659 2.37543 2.37391 2.77685 2.76892 2.78283 2.69233 2.69778 2.64858 1.91797 1.91793 2.92458 2.91670 2.09599 2.09190 2.08824 2.08814 2.91799 2.09593 2.08966 2.89521 2.09629 2.09361 2.83410 2.83293 2.67663 2.65033 2.65040 2.09843 2.09988 2.68280 2.06820 2.68271 2.06820 2.68870 2.67173 2.67937 2.06961 2.06965 2.66130 2.88329 2.66768 2.06740 2.69015 2.07326 2.09581 2.08963 2.68455 2.07284 2.09914 2.09552 2.08221 2.05442 1.96175 2.16482 2.16434 1.95394 2.10599 2.10939 2.06688 1.98236 1.87328 1.90260 1.92032 1.91845 1.86254 1.96911 1.85588 1.88457 1.93073 1.91974 1.90145 1.96199 1.91594 1.91716 1.91684 1.89021 1.85870 1.97508 1.92212 1.91517 1.88759 1.89423 1.86619 2.18118 2.25822 1.84376 2.18241 2.25834 1.84240 1.89189 2.27200 2.11929 1.89270 2.27034 2.12014 1.86802 1.91258 1.91141 1.93714 1.93753 1.89697 2.05190 2.10844 2.12284 2.05152 2.10863 2.12303 2.01948 2.17062 2.09308 2.11179 2.08818 2.08321 2.11172 2.08838 2.08308 2.08026 2.09956 2.10308 2.09983 2.11035 2.07301 2.12311 2.05523 2.10481 1.97807 1.93271 1.81887 1.91879 1.92876 1.88233 2.10428 2.11443 2.06448 2.10560 2.08510 2.09248 1.93813 1.95112 1.85097 1.89948 1.91084 1.91265 -3.13831 1.04285 -1.03649 3.13898 -0.00064 -1.29527 0.87045 2.89017 -1.04466 1.08041 -3.11907 -1.31468 2.84907 0.81063 1.81173 -0.30770 -2.34614 -0.03183 3.11600 3.12333 -0.01203 0.03531 -3.11479 -3.11984 0.01324 -0.02592 3.11582 -3.12056 0.02118 -1.02805 1.04840 -3.13338 3.12853 -1.07821 1.02320 1.11744 -3.08930 -0.98789 -3.12625 -0.98718 1.05099 -1.02602 1.11305 -3.13196 1.02018 -3.12393 -1.08576 -3.03574 1.13249 -0.91726 1.10889 -1.00607 -3.05582 -0.91435 -3.02931 1.20413 1.10795 -3.08894 -0.97713 -3.04089 -0.95460 1.15720 -1.02228 1.06402 -3.10737 -3.12918 0.01613 0.00580 -3.13207 3.12347 -0.02093 -0.00910 3.12968 0.00205 -3.13702 3.14031 0.00124 3.13496 -0.00202 -0.00250 -3.13948 -3.13738 0.00156 0.00108 3.14002 0.00149 -3.13538 3.13843 0.00155 -0.00208 3.13637 -3.14099 -0.00255 -3.13422 -0.01817 0.00549 3.12154 3.13738 -0.00221 -0.00216 3.14144 0.00080 -3.13765 3.13769 -0.00076 -0.00684 -3.13947 -3.12283 0.02772 2.69903 0.52575 -1.55007 -0.46844 -2.64172 1.56564 0.00002 -3.14115 3.13965 -0.00152 -3.13675 0.00469 -0.00438 3.13707 3.14023 -0.00179 -0.00121 3.13996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.008472 0.001810 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.279740e-08 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 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26 27 27 27 15 18 11 12 24 27 8 11 12 25 47 48 8 9 28 29 30 31 10 32 33 15 34 35 13 14 14 16 17 36 37 19 38 20 39 21 22 20 40 41 23 24 26 42 25 43 44 45 26 46 49 50 51 1.471 1.4164 1.257 1.2562 1.4694 1.4653 1.4726 1.4247 1.4276 1.4016 1.015 1.0149 1.5476 1.5435 1.1091 1.107 1.1051 1.105 1.5441 1.1091 1.1058 1.5321 1.1093 1.1079 1.4998 1.4991 1.4164 1.4025 1.4025 1.1104 1.1112 1.4197 1.0944 1.4196 1.0944 1.4228 1.4138 1.4179 1.0952 1.0952 1.4083 1.5258 1.4117 1.094 1.4236 1.0971 1.1091 1.1058 1.4206 1.0969 1.1108 1.1089 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 24 8 8 11 25 25 47 8 8 8 9 9 28 5 5 5 7 7 30 7 7 7 10 10 32 9 9 9 15 15 34 2 2 5 3 3 5 11 11 14 12 12 13 1 1 1 10 10 36 13 13 19 14 14 20 1 1 21 16 16 20 17 17 19 18 18 23 18 18 26 21 21 25 4 4 4 21 21 44 6 6 23 22 22 25 4 4 4 49 49 50 1 4 5 5 5 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 18 27 11 12 12 47 48 48 9 28 29 28 29 29 7 30 31 30 31 31 10 32 33 32 33 33 15 34 35 34 35 35 5 13 13 5 14 14 14 16 16 13 17 17 10 36 37 36 37 37 19 38 38 20 39 39 21 22 22 20 40 40 19 41 41 23 24 24 26 42 42 25 43 43 21 44 45 44 45 45 23 26 26 25 46 46 49 50 51 50 51 51 117.7047 112.3969 124.0358 124.0074 111.952 120.6637 120.8591 118.4267 113.5815 107.3362 109.0075 110.0298 109.9163 106.7129 112.821 106.3326 107.9827 110.6216 109.9937 108.9431 112.412 109.776 109.8436 109.8295 108.3013 106.4948 113.1651 110.1302 109.7304 108.1493 108.5299 106.9262 124.9738 129.3858 105.6393 125.0433 129.393 105.5615 108.3981 130.1742 121.4274 108.4439 130.0802 121.4757 107.0271 109.5813 109.5216 110.9896 111.0126 108.6859 117.5645 120.8077 121.6272 117.5434 120.8195 121.6368 115.71 124.3669 119.9231 120.9966 119.64 119.3629 120.9921 119.6513 119.3563 119.1892 120.2936 120.5008 120.3136 120.9118 118.7744 121.6504 117.7547 120.5929 113.3441 110.7297 104.2144 109.9405 110.506 107.848 120.568 121.153 118.279 120.6437 119.4656 119.8907 111.0479 111.7933 106.0537 108.8285 109.4821 109.587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 15 15 27 27 27 24 24 24 11 11 11 12 12 12 8 8 12 12 8 8 11 11 47 47 48 48 9 9 9 28 28 28 29 29 29 8 8 8 28 28 28 29 29 29 7 7 7 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 2 2 5 5 3 3 5 5 11 11 16 16 11 11 14 14 12 12 13 13 13 13 38 38 14 14 39 39 1 1 22 22 1 1 21 21 16 16 40 40 18 18 24 24 18 18 18 23 23 23 18 18 42 42 21 21 43 43 6 6 23 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 15 15 15 18 18 24 24 24 27 27 27 8 8 8 8 8 8 11 11 11 11 12 12 12 12 25 25 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 24 24 26 26 26 26 25 25 25 25 26 26 26 10 36 37 21 22 21 44 45 49 50 51 7 30 31 7 30 31 2 13 2 13 3 14 3 14 23 26 23 26 5 30 31 5 30 31 5 30 31 10 32 33 10 32 33 10 32 33 15 34 35 15 34 35 15 34 35 1 36 37 1 36 37 1 36 37 14 16 14 16 13 17 13 17 12 17 12 17 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 23 24 23 24 26 42 26 42 17 41 17 41 25 43 25 43 4 44 45 4 44 45 25 46 25 46 6 26 6 26 22 46 22 -179.8362 59.7295 -59.4078 179.8977 0.0037 -74.2395 49.8508 165.5677 -59.8531 61.9021 -178.7081 -75.3329 163.2355 46.4424 103.8046 -17.627 -134.4201 -1.8216 178.5386 178.9493 -0.6905 2.0283 -178.4726 -178.7423 0.7567 -1.4614 178.5463 -178.8372 1.1705 -58.8688 60.0996 -179.5017 179.2769 -61.7547 58.644 64.0524 -176.9791 -56.5804 -179.1371 -56.5746 60.2027 -58.7929 63.7696 -179.4531 58.4424 -178.995 -62.2177 -173.9237 64.8987 -52.5453 63.5439 -57.6336 -175.0777 -52.3796 -173.5572 68.9988 63.5114 -176.9564 -55.9615 -174.1992 -54.6671 66.3278 -58.5408 60.9913 -178.0137 -179.282 0.9241 0.3362 -179.4577 178.952 -1.2061 -0.5173 179.3246 0.1127 -179.7455 179.9281 0.07 179.6263 -0.1148 -0.1445 -179.8857 -179.7602 0.0877 0.064 179.9118 0.0883 -179.644 179.8272 0.0948 -0.1192 179.6978 -179.9657 -0.1487 -179.5764 -1.0452 0.3227 178.8538 179.7573 -0.1211 -0.1325 179.9891 0.0439 -179.7737 179.7769 -0.0406 -0.3936 -179.8853 -178.9216 1.5866 154.6212 30.1021 -88.8307 -26.8671 -151.3861 89.681 0.0043 -179.9718 179.8853 -0.0908 -179.7274 0.2651 -0.2499 179.7426 179.9257 -0.0982 -0.0667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.2356999999997 AuxInfo=1/0/N:27,9,19,20,7,10,16,17,26,22,8,15,23,24,21,25,13,14,18,11,12,6,5,2,3,4,1/E:(3,4)(7,8)(17,18)(20,21)(24,25)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:51OO1O1ONNCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s9;s2s5;s3s5;s11;s12s13;s1s10;s13;s14;s1;s16;s17s19;s18;s18;s21;s4s21;s6s23;s22s25;s4;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s17;s19;s20;s22;s23;s24;s24;s26;s6;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2458266 0.1061728 0.0886284 -13.99254 -10.02217 -10.02207 -9.94716 -9.94182 -9.93935 -9.93475 -9.93439 -9.93107 -9.93030 -9.93016 -9.92885 -9.92873 -9.92847 -9.91819 -9.89647 -9.89641 -9.89571 -9.89386 -9.89051 -9.88882 -9.88649 -1.00835 -0.99806 -0.96756 -0.93083 -0.87861 -0.83124 -0.81025 -0.76376 -0.74309 -0.72166 -0.70995 -0.69490 -0.68490 -0.65246 -0.63983 -0.62323 -0.61017 -0.58959 -0.57703 -0.55765 -0.55534 -0.53395 -0.52180 -0.51981 -0.51183 -0.47855 -0.47068 -0.46162 -0.45430 -0.44568 -0.43549 -0.43125 -0.42445 -0.41712 -0.41266 -0.41155 -0.40994 -0.39913 -0.39415 -0.38952 -0.38747 -0.38628 -0.38305 -0.37550 -0.37011 -0.36861 -0.35815 -0.34708 -0.34578 -0.34234 -0.34017 -0.33245 -0.33061 -0.32214 -0.31983 -0.31221 -0.30591 -0.29401 -0.28618 -0.28303 -0.27170 -0.25734 -0.25512 -0.24690 -0.24660 -0.23081 -0.22745 -0.22335 -0.21280 -0.19375 -0.15284 -0.11110 -0.07086 -0.02831 -0.01184 0.00013 0.02530 0.05798 0.07272 0.07365 0.07944 0.08414 0.08896 0.09779 0.10466 0.10932 0.11209 0.11397 0.11548 0.11870 0.11977 0.12644 0.12701 0.13144 0.13315 0.13904 0.14351 0.14842 0.15475 0.15782 0.16053 0.16686 0.17499 0.17652 0.18102 0.18277 0.18648 0.19202 0.19482 0.19866 0.20205 0.20806 0.21523 0.21870 0.22191 0.22357 0.22626 0.24123 0.24372 0.24733 0.25049 0.25473 0.26254 0.26645 0.26770 0.27270 0.27751 0.28019 0.28510 0.29015 0.29246 0.29536 0.29871 0.30719 0.30759 0.31155 0.31629 0.32113 0.32660 0.32937 0.33631 0.34053 0.34543 0.35141 0.35743 0.35813 0.35900 0.36999 0.37335 0.37384 0.37963 0.38099 0.38846 0.39324 0.40118 0.40354 0.41118 0.41535 0.42089 0.42337 0.42866 0.43228 0.43607 0.44023 0.44075 0.44781 0.46032 0.46434 0.46636 0.46854 0.47474 0.48246 0.48777 0.49787 0.50518 0.51446 0.52254 0.53093 0.53638 0.55207 0.55792 0.56658 0.57894 0.58525 0.60589 0.61472 0.62182 0.63408 0.64299 0.64780 0.65636 0.66162 0.67046 0.68010 0.68799 0.69375 0.70876 0.73262 0.74111 0.75684 0.76012 0.77827 0.78013 0.78428 0.80044 0.81579 0.82256 0.84715 0.86580 0.88664 0.88887 0.89550 0.90046 0.90998 0.91568 0.92573 0.93594 0.93974 0.94574 0.95768 0.96561 0.97175 0.97874 0.99341 1.00051 1.00736 1.02618 1.03276 1.04468 1.06001 1.06734 1.07384 1.08255 1.08683 1.09740 1.11023 1.12115 1.12367 1.13013 1.13898 1.14376 1.15506 1.16203 1.17692 1.17925 1.20089 1.22800 1.23411 1.25498 1.26594 1.30389 1.32365 1.33124 1.37431 1.38690 1.43125 1.45192 1.47549 1.49290 1.51399 1.68081 1.69521 1.73309 1.84995 22.25861 22.30395 22.47551 22.48803 22.53534 22.54631 22.55896 22.55992 22.56985 22.57411 22.60307 22.61596 22.63037 22.66782 22.67712 22.68185 22.69287 22.70706 22.73798 22.78634 22.82094 31.50455 31.51024 41.54025 41.54097 41.55940 41.59264 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 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-0.01317 0.00334 -0.00080 -0.00586 0.00966 -0.00508 -0.01391 -0.00214 -0.01048 0.01479 -0.08572 -0.02899 -0.03062 -0.02106 -0.00430 0.06995 -0.10845 -0.01281 0.05135 0.01028 0.01224 0.01767 0.01444 -0.00434 0.00040 -0.00212 0.00172 0.08318 -0.00012 0.00161 -0.00009 0.00127 -0.00347 -0.00360 0.00025 0.00122 -0.04482 0.00016 -0.00391 0.00115 -0.06346 0.37794 -0.24601 -0.10620 -0.06524 -0.00137 -0.01072 0.01652 -0.00910 -0.09708 -0.03263 0.12801 -0.15428 -0.25240 0.16895 -0.39496 0.02082 0.03244 -0.11041 -0.19367 0.16006 -0.27425 -1.25739 -0.43331 -0.54091 0.22079 0.24726 -0.00307 0.43220 0.65734 -0.33719 -0.25495 0.08193 0.03918 -0.03943 0.22789 0.16311 -0.28019 -0.33939 0.92055 -0.26817 0.16402 0.21019 -0.18700 0.21359 0.19265 -0.17135 -0.13498 0.06274 -0.07843 -0.44362 -0.06871 -0.28398 -0.21240 0.07046 -0.18483 -0.15083 0.48475 0.30267 0.52658 -0.11418 0.32517 0.15470 -0.05456 0.23675 -0.59429 0.14000 0.13447 0.50452 -0.00911 -0.16817 -0.00775 -0.04384 0.58477 0.06446 -0.43577 -0.16250 -0.10937 -0.13046 -0.05426 0.24171 0.29062 0.05297 0.22002 0.23856 0.00778 0.04170 0.28968 -0.18135 -0.19279 0.19200 -0.16984 0.04874 0.24420 0.03897 0.14496 -0.15545 -0.06555 0.02821 -0.02196 0.08232 0.42797 0.36715 0.06884 0.48184 -0.38338 0.32347 0.23242 -0.22021 -0.09980 0.04359 -0.11450 0.06782 -0.16294 -0.01223 -0.07303 0.03786 -0.07721 0.04279 0.12684 -0.22465 0.16534 -0.00167 0.35474 -0.06246 0.30686 0.28949 0.12355 0.11562 -0.02234 0.34816 -0.43297 0.04408 0.53594 -0.32825 -1.04768 0.46363 0.28361 0.03921 0.37660 0.13109 0.22045 0.20414 -0.59501 -0.05094 0.13520 -0.10787 0.10592 0.09248 -0.02955 -0.08991 -0.14508 -0.15165 -0.16946 0.28679 -0.20008 -0.07301 0.50142 -0.76679 -0.28579 0.27912 -0.82403 0.88796 -1.56215 0.04980 0.07924 -0.21915 0.03160 0.09122 0.22640 -0.07353 -0.06924 0.15199 0.08136 0.15134 0.26180 -0.28723 -0.49679 0.03561 -0.01103 0.05350 0.05089 -0.07902 0.08170 0.47797 -0.03384 0.01694 -0.00027 -0.03583 -0.00038 0.00110 -0.11462 0.01430 0.00666 -0.01158 -0.00510 0.00197 -0.02840 0.00734 0.01701 -0.00213 -0.00139 0.00187 0.00103 -0.00425 0.01067 0.00039 0.02343 -0.00056 0.00400 0.02543 0.04108 -0.00267 0.00582 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1.3155 -0.7076 0.9957 1.7951 -151.8431 -135.6174 -162.9700 9.0967 5.8097 -5.9683 -1.6996 14.5261 -12.8265 9.0967 5.8097 -5.9683 117.4378 -8.6144 -74.7668 9.8292 -74.0150 80.6595 30.9298 -40.7318 13.2842 -21.9404 -10376.6892 -3919.4475 -1851.8309 518.0825 1225.3075 442.4378 -209.9048 730.4234 -174.5053 -2111.2445 -2126.7346 -976.2891 -105.3573 248.5501 185.2731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2356999999997 AuxInfo=1/0/N:27,9,19,20,7,10,16,17,26,22,8,15,23,24,21,25,13,14,18,11,12,6,5,2,3,4,1/E:(3,4)(7,8)(17,18)(20,21)(24,25)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:51OO1O1ONNCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s9;s2s5;s3s5;s11;s12s13;s1s10;s13;s14;s1;s16;s17s19;s18;s18;s21;s4s21;s6s23;s22s25;s4;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s17;s19;s20;s22;s23;s24;s24;s26;s6;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2407924 0.1065648 0.0880628 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= 310 310 310 310 310 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 113214 LenC2= 18282 LenP2D= 54884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.22D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 308 308 308 308 308 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1222.95673341742 -1223.11052576095 -0.153792343524 -1223.24482388794 -0.134298126994 -1222.47067678255 0.774147105394 -1223.38975312951 -0.919076346968 -1223.45003985280 -0.060286723286 -1223.45259363641 -0.002553783608 -1223.45265756450 -0.000063928094 -1223.45267284220 -0.000015277699 -1223.45276868432 -0.000095842122 -1223.45277683246 -0.000008148133 -1223.45277164403 0.000005188424 -1223.45277822766 -0.000006583632 -1223.45277845825 -0.000000230582 -1223.45277846032 -0.000000002071 -1223.45277846051 -0.000000000193 -1223.45277846053 -0.000000000020 -1223.45277846 17 1.218583018679e+03 -7.647682973710e+03 2.808976995458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 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. 5.17550421e-01 -2.78378713e-01 3.91733225e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009877457 0.006802148 -0.000669273 -0.033150931 0.028075066 -0.065986542 0.040098358 0.022703095 0.063380199 -0.006211357 -0.015945576 0.005034216 0.004259396 0.000958268 0.000180345 -0.009558065 0.005067630 0.005282037 -0.000890136 0.000945385 -0.002968502 -0.012641350 0.001340006 0.002235293 0.000224206 -0.003940332 0.000254308 0.002336084 0.007133159 -0.000203561 0.033718015 -0.023007446 0.069551686 -0.042575651 -0.018381314 -0.064259323 0.008294772 0.015662964 0.009914149 -0.003940270 0.016419524 -0.011177407 -0.005336625 -0.004087855 -0.010759755 -0.006827806 -0.010866910 -0.009152910 0.004161838 -0.011431367 0.009960555 -0.003677976 -0.012012527 -0.002807660 -0.008990539 -0.004295642 -0.014545509 0.007692459 -0.005306094 0.014870508 0.000319032 0.008500490 0.001517916 0.001370135 0.005572589 0.001746471 0.005469311 -0.005380863 0.001574002 -0.010720067 -0.002133995 0.005032822 0.013435678 -0.012253297 -0.002837574 0.003190826 -0.000397052 0.001495280 -0.000786501 -0.009468547 0.003405963 0.000072685 0.001114225 0.001631061 -0.000219045 -0.000019269 0.002290309 -0.001259128 -0.004752489 -0.005019748 0.003774219 -0.003968804 0.001573776 0.000055653 0.001956750 0.000292533 0.000147809 0.001774577 -0.001857795 -0.000871227 0.002080852 0.001681438 0.002926438 0.000473619 0.002664080 0.003225187 0.004440398 -0.000015295 0.000662544 0.004708722 0.003491968 -0.001212974 0.000815005 -0.002359786 0.001441992 0.000625787 0.002311316 -0.000590224 -0.002799738 -0.000432174 -0.000011118 -0.002873957 0.000610366 0.000610223 0.005483757 0.001125126 -0.000478938 -0.002804329 -0.000776340 -0.000205585 0.002855229 0.002469820 -0.000069762 0.007486520 0.000446034 0.005769659 0.000899737 0.001956605 -0.002986166 -0.011003012 -0.004187618 0.010971471 0.005175723 0.003545476 -0.003008669 0.006404680 -0.008936811 0.008596981 0.003063559 -0.004186517 0.003272596 -0.001409050 -0.008385554 0.069551686 0.014018603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1223.47375411119 -1223.47380948969 -0.000055378502 -1223.47380738881 0.000002100879 -1223.47380991432 -0.000002525512 -1223.47380993607 -0.000000021747 -1223.47380996764 -0.000000031572 -1223.47380996940 -0.000000001758 -1223.47380996969 -0.000000000295 -1223.47380996973 -0.000000000040 -1223.47380997 9 1.217481509774e+03 -7.616466453676e+03 2.794168079786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.776206 -18.767144 -18.766586 -18.751253 -14.053430 -13.996153 -10.024422 -10.023940 -9.947408 -9.942897 -9.939603 -9.938355 -9.938005 -9.937534 -9.934208 -9.934109 -9.932986 -9.932697 -9.930896 -9.922922 -9.900094 -9.897456 -9.897324 -9.895932 -9.892115 -9.887971 -9.886978 -0.983243 -0.965536 -0.950670 -0.917805 -0.883403 -0.827838 -0.806611 -0.755867 -0.742520 -0.718343 -0.705919 -0.688190 -0.680775 -0.649795 -0.634108 -0.622520 -0.615581 -0.587541 -0.576567 -0.559684 -0.556021 -0.535192 -0.524187 -0.516357 -0.507965 -0.472308 -0.470028 -0.466929 -0.453748 -0.449730 -0.432953 -0.430109 -0.417288 -0.416314 -0.412052 -0.408390 -0.406311 -0.398205 -0.392870 -0.384797 -0.383160 -0.381611 -0.377965 -0.371088 -0.364860 -0.354789 -0.353160 -0.345801 -0.342837 -0.340860 -0.336952 -0.330308 -0.330100 -0.321697 -0.318232 -0.310323 -0.304120 -0.291792 -0.285820 -0.281363 -0.267417 -0.254300 -0.252504 -0.250713 -0.240509 -0.233959 -0.225320 -0.221462 -0.208941 -0.194776 -0.149653 -0.119260 -0.074539 -0.028076 -0.018522 0.002329 0.016864 0.052092 0.066211 0.069808 0.080829 0.087040 0.090342 0.098151 0.101409 0.105132 0.109912 0.111546 0.113892 0.116214 0.118929 0.123602 0.124672 0.131121 0.131989 0.140008 0.146376 0.149370 0.152322 0.155347 0.161973 0.167021 0.171291 0.173884 0.174745 0.177381 0.181332 0.185711 0.190292 0.194132 0.196220 0.203168 0.210371 0.213822 0.215884 0.219896 0.222239 0.225085 0.238476 0.246619 0.249223 0.253183 0.257736 0.259408 0.266661 0.270694 0.273822 0.278861 0.284490 0.287635 0.289665 0.292812 0.297563 0.305263 0.307944 0.312667 0.318462 0.319780 0.324909 0.329086 0.332680 0.337823 0.341561 0.348747 0.351586 0.353742 0.356334 0.364783 0.368182 0.369811 0.376660 0.380605 0.386156 0.390558 0.394657 0.399322 0.401871 0.410337 0.415343 0.416670 0.423381 0.428152 0.431988 0.433974 0.436991 0.442917 0.452154 0.453480 0.458614 0.465624 0.470743 0.478485 0.484514 0.487125 0.500551 0.506561 0.513791 0.524750 0.532164 0.535126 0.538774 0.552839 0.557630 0.580455 0.599378 0.599655 0.612109 0.628509 0.634529 0.638900 0.653557 0.662407 0.669609 0.672271 0.687377 0.697921 0.710546 0.733908 0.739046 0.753840 0.777249 0.778262 0.783972 0.787721 0.814155 0.820469 0.830561 0.845667 0.862968 0.879943 0.884001 0.894666 0.897418 0.902473 0.915292 0.922805 0.924694 0.938349 0.946324 0.961986 0.962490 0.974129 0.980930 0.992168 0.995559 1.010881 1.025270 1.038660 1.053427 1.065981 1.070931 1.075993 1.078639 1.086982 1.102327 1.106511 1.118783 1.122472 1.136062 1.138896 1.148208 1.157413 1.168274 1.173206 1.189563 1.197961 1.214060 1.230301 1.264288 1.277682 1.304201 1.321504 1.339690 1.370461 1.378106 1.417995 1.441777 1.466062 1.481132 1.486231 1.673996 1.683233 1.734161 1.836887 22.253571 22.303474 22.469870 22.489579 22.526622 22.546534 22.551268 22.558985 22.562868 22.569514 22.600484 22.613462 22.626140 22.661995 22.668263 22.675198 22.686197 22.702398 22.728876 22.772310 22.806843 31.496767 31.505402 41.526146 41.536934 41.558754 41.586455 29.116210 29.116930 29.117051 29.118805 22.044317 22.047357 15.955663 15.955757 15.958897 15.955690 15.958288 15.951242 15.950972 15.957533 15.954558 15.954989 15.956221 15.956262 15.958235 15.958838 15.954090 15.957617 15.956980 15.954711 15.954996 15.957837 15.953943 2.387193 2.662775 2.511878 2.487954 2.183888 1.840327 1.545762 1.598710 1.470859 1.515688 1.668024 1.593730 1.607572 1.707898 1.580793 1.640996 1.955903 1.545969 1.564380 1.566559 1.597646 1.467318 1.537991 1.404685 1.246617 1.302057 1.462365 1.400752 1.254686 1.567042 1.420101 1.479265 1.140816 1.429479 1.287220 1.245114 1.144152 1.499355 1.502466 1.291939 1.905434 1.348679 1.755769 1.422171 1.588652 1.291171 1.658369 1.403128 1.348227 1.217176 1.254584 1.494277 1.505207 1.197003 1.294933 1.516692 1.410807 1.349382 1.161832 1.373095 1.951952 1.620858 1.256193 2.088925 2.257340 1.817294 1.688519 2.447709 1.245305 2.217208 1.700953 1.925279 1.541625 1.392700 1.736554 1.722749 2.159879 1.824401 1.583839 1.598736 1.177721 1.272266 1.499043 1.245382 1.835661 1.576360 1.189345 1.472749 1.344711 1.333880 1.476793 1.317718 1.241606 1.448024 1.332994 1.224279 1.279918 1.359307 1.391245 1.290643 1.371069 1.552559 1.437523 1.438479 1.293539 1.551889 1.493770 1.568292 1.379786 1.481872 1.573855 1.533327 1.413356 1.459304 1.709521 1.742692 1.551658 1.725035 1.484879 1.537685 1.468950 1.312189 1.558511 1.357085 1.799782 1.530866 1.846398 1.336418 1.531518 1.368080 1.282620 1.341063 1.390946 1.549775 1.430186 1.450318 1.396321 1.806342 1.643718 1.792593 1.946971 1.719012 1.768533 2.056275 1.868833 1.818867 1.697272 1.617684 1.580929 1.918861 1.652011 1.721949 2.114406 1.744699 1.855250 2.084523 1.687509 2.188666 1.792376 2.393378 2.130595 2.116398 2.242076 1.857972 2.060616 1.925064 2.193945 2.266200 1.784146 2.128660 2.133378 2.017567 1.615915 2.159971 1.985999 1.855168 1.921315 2.400191 2.317119 2.640154 2.234259 1.857124 1.868988 1.904499 3.064857 2.436008 2.315179 2.191799 3.245131 2.277467 2.177410 2.163050 2.293571 2.153322 2.386652 2.459971 2.490900 2.418460 2.476835 2.516210 2.464069 2.332893 2.497499 2.607982 2.601366 2.659832 2.752719 2.705772 2.835637 2.776568 2.892032 2.966598 2.887903 2.877854 2.820054 3.030512 2.907098 2.824835 2.940394 2.819207 2.868404 2.930567 2.939260 2.873157 3.083490 2.949149 2.910845 2.926135 2.971910 2.902820 2.853532 2.666952 2.777231 2.777197 2.660689 2.619052 2.745841 2.804332 2.727437 2.728663 2.774357 2.692451 2.732435 2.618355 2.832052 2.965697 2.694982 2.802057 2.861827 2.742576 2.810210 2.789205 2.819822 3.032629 2.927336 3.254738 2.870295 3.111450 3.396150 3.465743 5.155373 5.161455 5.210202 5.401639 57.410547 57.409882 57.406606 57.411993 57.389092 57.408562 57.408742 57.409938 57.403695 57.397940 57.403837 57.398771 57.396436 57.388563 57.395169 57.392880 57.377453 57.398854 57.397227 57.386416 57.384606 80.075104 80.071045 105.847063 105.842801 105.841659 105.841642 1.217481509774D+03 PT8700.500S Sat Nov 4 00:11:11 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13227 0.85938 0.93991 0.90262 1.16206 1.00340 1.28787 0.35987 0.17191 0.45576 1.13244 0.85921 0.97461 0.83289 1.04194 1.28351 1.08567 0.32958 0.37562 0.24728 1.13244 0.85920 0.97450 0.83361 1.02801 1.29094 1.09207 0.30876 0.38301 0.25817 1.13233 0.85945 0.94306 0.88419 1.30052 1.10425 1.03019 0.44778 0.34948 0.21595 1.15929 0.83092 0.82595 0.72691 1.08603 0.96525 1.00747 0.35721 0.13439 0.15550 1.15924 0.83112 0.83060 0.79551 1.00514 0.95346 1.14753 0.26004 0.17565 0.48294 1.17428 0.81421 0.72448 0.62248 0.86051 0.91676 0.89025 0.04212 0.18960 0.14411 1.17432 0.81424 0.73019 0.66246 0.93472 0.74870 0.94803 0.15154 0.07960 0.14759 1.17427 0.81424 0.72459 0.60851 0.85932 0.92462 0.88538 0.04211 0.19695 0.12766 1.17427 0.81414 0.72368 0.63702 0.85610 0.91640 0.89852 0.04917 0.18209 0.15570 1.17448 0.81385 0.79252 0.21400 0.76830 0.91309 0.83321 0.14627 0.15287 0.10657 1.17449 0.81385 0.79352 0.20590 0.77504 0.90865 0.82927 0.13385 0.16781 0.11681 1.17430 0.81374 0.75153 0.48863 0.82618 0.91442 0.88904 0.11055 -0.02978 -0.11747 1.17430 0.81375 0.75165 0.48561 0.82130 0.91672 0.89172 0.11355 -0.03266 -0.12281 1.17441 0.81409 0.74749 0.63004 0.94164 0.69622 0.95328 0.13948 0.03285 0.18306 1.17436 0.81400 0.75491 0.55148 0.79885 0.91824 0.90953 0.20485 0.04368 0.19467 1.17436 0.81400 0.75478 0.55203 0.79812 0.91859 0.90985 0.20719 0.04389 0.19623 1.17434 0.81388 0.76781 0.30659 0.84187 0.87697 0.85631 0.04964 -0.06305 0.18404 1.17441 0.81413 0.75933 0.51208 0.79433 0.93558 0.88254 0.18452 0.10788 0.04732 1.17441 0.81413 0.75922 0.51177 0.79046 0.93759 0.88466 0.16433 0.11928 0.05744 1.17431 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88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13231 0.85938 0.93970 0.91362 1.14472 0.98659 1.30222 0.37012 0.17483 0.46724 1.13254 0.85913 0.97830 0.85677 1.02277 1.28898 1.05594 0.34868 0.40470 0.25636 1.13254 0.85912 0.97841 0.85677 1.00768 1.28755 1.07268 0.33711 0.40019 0.26638 1.13241 0.85939 0.94732 0.89969 1.31366 1.08869 1.00250 0.46510 0.35307 0.21371 1.15926 0.83094 0.82681 0.71377 1.09853 0.97702 0.99618 0.37607 0.12444 0.11639 1.15901 0.83144 0.80812 0.75544 0.98255 0.96487 1.21001 0.23902 0.21702 0.54502 1.17429 0.81422 0.72446 0.62736 0.85283 0.90775 0.89913 0.03780 0.17272 0.16514 1.17430 0.81422 0.73193 0.65737 0.93725 0.74129 0.96097 0.15074 0.06833 0.15896 1.17427 0.81426 0.72346 0.61583 0.85006 0.92272 0.89218 0.03703 0.17812 0.13317 1.17428 0.81415 0.72251 0.64169 0.85575 0.90209 0.90720 0.05173 0.16246 0.17779 1.17454 0.81388 0.79174 0.23866 0.75328 0.90351 0.83079 0.15545 0.15460 0.09771 1.17454 0.81388 0.79277 0.23027 0.75577 0.90240 0.82707 0.14766 0.16805 0.10379 1.17431 0.81377 0.75045 0.50049 0.81473 0.91039 0.89721 0.14367 -0.03835 -0.15015 1.17431 0.81377 0.75055 0.49737 0.81181 0.90981 0.90085 0.14802 -0.03793 -0.16051 1.17442 0.81413 0.74431 0.63089 0.93370 0.69398 0.95280 0.14154 0.02913 0.18486 1.17439 0.81402 0.75552 0.55890 0.77763 0.90942 0.92151 0.20828 0.04527 0.18897 1.17439 0.81402 0.75540 0.55941 0.77768 0.90946 0.92139 0.20884 0.04697 0.19082 1.17438 0.81392 0.76375 0.34318 0.82732 0.86674 0.85611 0.05451 -0.08154 0.19617 1.17444 0.81415 0.75960 0.52401 0.77388 0.93475 0.88553 0.20188 0.10842 0.03117 1.17444 0.81415 0.75942 0.52399 0.77144 0.93462 0.88840 0.18848 0.10965 0.04526 1.17435 0.81392 0.75122 0.42112 0.89648 0.90347 0.79915 -0.08189 -0.13889 0.19890 1.17432 0.81412 0.74687 0.51969 0.89246 0.93664 0.80798 0.02613 0.14173 0.26178 1.17429 0.81406 0.74016 0.56945 0.89117 0.93405 0.81709 0.12252 0.24565 0.24451 1.17438 0.81411 0.74040 0.65838 0.91527 0.78807 0.89533 0.14012 0.12991 0.16332 1.17441 0.81410 0.76531 0.30675 0.86841 0.89155 0.80488 -0.11351 -0.19269 0.14584 1.17430 0.81413 0.74021 0.56273 0.91296 0.89442 0.82707 0.19756 0.07090 0.26315 1.17437 0.81435 0.74725 0.66588 0.93131 0.96050 0.73752 0.18617 0.21917 0.07732 0.51241 0.28639 0.51212 0.25081 0.50876 0.25187 0.51123 0.24826 0.51268 0.28982 0.51238 0.25986 0.51144 0.29850 0.51098 0.27778 0.51511 0.27569 0.51351 0.28662 0.51096 0.22067 0.51093 0.21920 0.51424 0.24789 0.51427 0.24754 0.51777 0.23899 0.51113 0.23406 0.51101 0.27223 0.51287 0.24969 0.51562 0.27103 0.49614 0.19986 0.49679 0.20320 0.51247 0.28528 0.51193 0.26463 0.51487 0.25859 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 O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.290727 -0.204155 -0.198427 -0.275536 -0.219392 -0.712502 -0.375714 -0.395374 -0.341117 -0.409651 0.085836 0.083792 0.183487 0.191945 -0.299766 -0.353909 -0.358381 0.185465 -0.207836 -0.209854 0.262165 -0.321715 -0.552942 -0.419284 0.534955 -0.457437 -0.513850 0.201194 0.237069 0.239371 0.240505 0.197503 0.227759 0.190062 0.211243 0.209201 0.199876 0.268370 0.269864 0.237864 0.238190 0.243240 0.254815 0.216764 0.237437 0.213351 0.304004 0.300017 0.202247 0.223439 0.226543 0.00000 1.01797507e+00 -4.25120330e-01 -1.31509243e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5874 -1.0805 -0.0334 2.8042 -139.1938 -134.5874 -165.9989 5.2106 -0.9893 -2.8896 7.3995 12.0060 -19.4055 5.2106 -0.9893 -2.8896 242.1467 -4.7164 -80.7434 18.3127 -104.7041 40.4737 27.4658 -43.5362 3.0869 -1.5965 -9357.3453 -4053.2238 -1828.7709 191.1335 928.3641 443.1010 -190.2140 700.2748 -186.0422 -2018.3857 -2201.2188 -1004.6174 -2.3304 187.2488 236.6245 0 -1223.47381 7.46E-9 1.343E-5 5.5013692,8.9261558,-14.4275249,3.8739513,-0.7355388,-2.1483727 C01 [X(C21H24N2O4)] 1.0179751 -0.4251203 -0.0131509 @ 0.000021853 -0.000033490 -0.000009369 0.000002408 0.000001965 0.000002629 0.000011724 0.000003633 -0.000002842 0.000015283 0.000008815 0.000004646 -0.000006024 -0.000007930 0.000010696 -0.000020007 0.000033608 -0.000007914 -0.000001658 -0.000014139 -0.000023796 0.000016927 0.000018238 0.000016293 -0.000011106 -0.000000143 -0.000007316 -0.000003112 -0.000004343 -0.000009078 0.000000411 -0.000025942 -0.000004753 -0.000029042 -0.000000924 -0.000003850 -0.000025038 0.000015546 -0.000042835 0.000026259 0.000005328 0.000039153 0.000000552 0.000039387 0.000030472 0.000003154 -0.000011534 0.000022367 -0.000004106 -0.000003547 -0.000013635 0.000011615 0.000007954 0.000000955 -0.000003066 0.000010460 -0.000003719 0.000007747 0.000008220 0.000002689 -0.000032855 -0.000005785 -0.000007867 -0.000015715 0.000024159 0.000000621 0.000030653 -0.000048024 0.000009298 -0.000003804 0.000011893 0.000002082 -0.000022087 0.000005715 -0.000001379 0.000029329 -0.000025986 -0.000001599 0.000002588 0.000006495 -0.000012228 -0.000000967 0.000000379 0.000005597 0.000003078 -0.000003626 0.000001083 0.000000278 -0.000001054 -0.000005682 -0.000002677 -0.000006933 -0.000004337 0.000003346 0.000005336 0.000003906 0.000002535 0.000004141 -0.000005437 -0.000005209 0.000009426 -0.000002853 0.000003153 0.000006183 0.000006709 0.000002034 -0.000000741 -0.000010377 -0.000007839 -0.000012622 -0.000021147 0.000004202 0.000005829 -0.000002333 0.000002438 0.000012164 0.000002677 0.000003341 -0.000004411 0.000011511 -0.000006449 -0.000003374 -0.000004711 0.000000861 -0.000006968 -0.000004629 0.000000615 0.000006280 -0.000002895 0.000009148 -0.000000329 0.000010684 -0.000002405 -0.000005904 0.000004091 -0.000001590 -0.000003395 -0.000000115 0.000008234 0.000016298 0.000005218 -0.000020647 -0.000009677 -0.000002104 0.000004120 -0.000014782 0.000013727 -0.000003737 -0.000008677 0.000007878 0.000001254 -0.000003174 0.000003816 344.2356999999997 AuxInfo=1/0/N:27,9,19,20,7,10,16,17,26,22,8,15,23,24,21,25,13,14,18,11,12,6,5,2,3,4,1/E:(3,4)(7,8)(17,18)(20,21)(24,25)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:51OO1O1ONNCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s9;s2s5;s3s5;s11;s12s13;s1s10;s13;s14;s1;s16;s17s19;s18;s18;s21;s4s21;s6s23;s22s25;s4;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s17;s19;s20;s22;s23;s24;s24;s26;s6;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000201393 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.2356999999997 0 1 AuxInfo=1/0/N:27,9,19,20,7,10,16,17,26,22,8,15,23,24,21,25,13,14,18,11,12,6,5,2,3,4,1/E:(3,4)(7,8)(17,18)(20,21)(24,25)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:51OO1O1ONNCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s9;s2s5;s3s5;s11;s12s13;s1s10;s13;s14;s1;s16;s17s19;s18;s18;s21;s4s21;s6s23;s22s25;s4;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s17;s19;s20;s22;s23;s24;s24;s26;s6;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20816.inp" -scrdir="/scratch/" chk=000201393-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 000201393 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000115 0.000034 0.055045 0.024234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.732330e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2381.3430414294 318 744 318 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C21H24N2O4 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 0 344.2356999999997 AuxInfo=1/0/N:27,9,19,20,7,10,16,17,26,22,8,15,23,24,21,25,13,14,18,11,12,6,5,2,3,4,1/E:(3,4)(7,8)(17,18)(20,21)(24,25)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:51OO1O1ONNCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s9;s2s5;s3s5;s11;s12s13;s1s10;s13;s14;s1;s16;s17s19;s18;s18;s21;s4s21;s6s23;s22s25;s4;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s17;s19;s20;s22;s23;s24;s24;s26;s6;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2407923 0.1065648 0.0880628 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 113214 LenC2= 18282 LenP2D= 54884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.22D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 309 309 309 309 309 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1222.98548901348 -1223.12396460105 -0.138475587566 -1223.24416168390 -0.120197082854 -1222.56286232441 0.681299359491 -1223.42804809451 -0.865185770104 -1223.47056146491 -0.042513370397 -1223.47354217877 -0.002980713861 -1223.47361123635 -0.000069057575 -1223.47364515836 -0.000033922014 -1223.47365188538 -0.000006727018 -1223.47371143917 -0.000059553791 -1223.47371962756 -0.000008188386 -1223.47371767212 0.000001955442 -1223.47371990184 -0.000002229728 -1223.47371998510 -0.000000083262 -1223.47371998702 -0.000000001917 -1223.47371998722 -0.000000000197 -1223.47371998723 -0.000000000015 -1223.47371999 18 1.217482009029e+03 -7.616467618048e+03 2.794168847602e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326368 IEndB= 326368 NGot= 939524096 MDV= 939315811 LenX= 939315811 LenY= 939214246 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523264 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= 690000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 5.96D+02 1.25D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 2.89D+02 4.95D+00. 153 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 6.79D-01 7.85D-02. 153 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 4.58D-04 2.26D-03. 102 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 4.52D-08 2.19D-05. 5 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 4.71D-12 1.91D-07. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 2.19D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 722 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.569 17.247 298.742 -44.888 1.623 216.585 378.883 34.614 563.022 -128.235 17.598 493.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8939S Sat Nov 4 00:48:46 2017 -18.77621 -18.76713 -18.76658 -18.75125 -14.05343 -13.99616 -10.02441 -10.02393 -9.94741 -9.94288 -9.93961 -9.93834 -9.93799 -9.93753 -9.93421 -9.93410 -9.93298 -9.93269 -9.93089 -9.92292 -9.90008 -9.89746 -9.89732 -9.89592 -9.89211 -9.88797 -9.88696 -0.98324 -0.96553 -0.95067 -0.91780 -0.88340 -0.82784 -0.80660 -0.75586 -0.74252 -0.71834 -0.70591 -0.68819 -0.68077 -0.64979 -0.63411 -0.62252 -0.61558 -0.58754 -0.57656 -0.55968 -0.55602 -0.53519 -0.52418 -0.51636 -0.50796 -0.47230 -0.47002 -0.46693 -0.45375 -0.44973 -0.43295 -0.43010 -0.41729 -0.41631 -0.41205 -0.40838 -0.40630 -0.39820 -0.39287 -0.38479 -0.38315 -0.38161 -0.37796 -0.37108 -0.36486 -0.35479 -0.35315 -0.34580 -0.34283 -0.34085 -0.33695 -0.33030 -0.33010 -0.32169 -0.31823 -0.31032 -0.30412 -0.29179 -0.28582 -0.28136 -0.26742 -0.25429 -0.25250 -0.25071 -0.24050 -0.23395 -0.22532 -0.22145 -0.20894 -0.19477 -0.14965 -0.11926 -0.07452 -0.02807 -0.01852 0.00234 0.01687 0.05209 0.06622 0.06981 0.08083 0.08705 0.09034 0.09816 0.10142 0.10515 0.10992 0.11156 0.11390 0.11622 0.11892 0.12362 0.12468 0.13112 0.13199 0.14001 0.14638 0.14936 0.15232 0.15534 0.16198 0.16703 0.17129 0.17388 0.17475 0.17738 0.18133 0.18571 0.19031 0.19415 0.19622 0.20317 0.21038 0.21383 0.21589 0.21990 0.22224 0.22510 0.23850 0.24666 0.24924 0.25318 0.25775 0.25943 0.26665 0.27073 0.27384 0.27887 0.28451 0.28765 0.28969 0.29282 0.29758 0.30528 0.30796 0.31272 0.31848 0.31980 0.32492 0.32909 0.33268 0.33781 0.34158 0.34877 0.35162 0.35375 0.35632 0.36476 0.36814 0.36987 0.37667 0.38063 0.38616 0.39059 0.39468 0.39935 0.40189 0.41033 0.41538 0.41670 0.42341 0.42815 0.43201 0.43406 0.43706 0.44291 0.45217 0.45350 0.45864 0.46566 0.47079 0.47850 0.48450 0.48715 0.50059 0.50654 0.51382 0.52476 0.53216 0.53516 0.53879 0.55284 0.55763 0.58045 0.59939 0.59969 0.61211 0.62852 0.63454 0.63892 0.65358 0.66245 0.66963 0.67224 0.68736 0.69794 0.71052 0.73391 0.73908 0.75385 0.77725 0.77824 0.78397 0.78774 0.81418 0.82047 0.83057 0.84568 0.86298 0.87995 0.88401 0.89467 0.89741 0.90249 0.91531 0.92281 0.92470 0.93836 0.94632 0.96198 0.96249 0.97413 0.98094 0.99220 0.99559 1.01089 1.02530 1.03868 1.05343 1.06599 1.07094 1.07600 1.07864 1.08699 1.10233 1.10652 1.11880 1.12250 1.13608 1.13891 1.14820 1.15741 1.16829 1.17319 1.18954 1.19798 1.21407 1.23032 1.26432 1.27770 1.30422 1.32154 1.33968 1.37046 1.37814 1.41800 1.44179 1.46604 1.48112 1.48623 1.67400 1.68325 1.73415 1.83690 22.25358 22.30349 22.46988 22.48958 22.52663 22.54654 22.55128 22.55899 22.56287 22.56952 22.60049 22.61346 22.62615 22.66200 22.66827 22.67521 22.68620 22.70241 22.72889 22.77232 22.80686 31.49677 31.50540 41.52615 41.53694 41.55876 41.58645 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 O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.290737 -0.204176 -0.198508 -0.275560 -0.219577 -0.712427 -0.375688 -0.395471 -0.341085 -0.409511 0.085958 0.084020 0.183299 0.191853 -0.299846 -0.353814 -0.358211 0.185554 -0.207827 -0.209872 0.262545 -0.321943 -0.552976 -0.419420 0.534784 -0.457412 -0.513764 0.201185 0.237078 0.239390 0.240528 0.197477 0.227743 0.190021 0.211203 0.209213 0.199888 0.268361 0.269826 0.237890 0.238187 0.243253 0.254806 0.216778 0.237467 0.213309 0.304007 0.300017 0.202235 0.223407 0.226541 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N C C C C C C C C C C C C C C C C C C C C C -0.290737 -0.204176 -0.198508 -0.275560 -0.219577 -0.108403 0.062575 0.084447 0.084135 -0.008286 0.085958 0.084020 0.183299 0.191853 0.109256 -0.085453 -0.088384 0.185554 0.030063 0.028316 0.262545 -0.078691 -0.298170 0.034825 0.534784 -0.244103 0.138419 0.00000 1.06713054e+00 2.27436620e-01 -1.62474881e-01 2.34569348e+02 1.72470966e+01 2.98742219e+02 -4.48877459e+01 1.62270730e+00 2.16585266e+02 -3.9849 -3.1391 -0.0007 -0.0005 0.0003 5.5654 7.9664 11.6421 17.6197 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5827 11.3717 17.5186 29.0823 34.2988 40.5559 69.2891 86.9536 92.3667 103.7037 135.7898 138.3999 149.0754 152.8617 160.1490 173.4862 195.3818 210.2235 213.3528 235.0663 258.0790 266.2687 298.7540 301.5483 315.3856 332.8038 338.8223 347.4976 359.6028 406.8147 409.5762 418.5980 440.1217 445.3791 455.3705 507.8149 522.2375 532.9592 563.3064 573.4973 587.1237 606.6685 658.9449 679.3863 690.5368 710.4284 711.9437 720.5377 738.8103 764.3398 784.8753 794.0179 794.9926 816.1939 837.4439 859.3855 869.2398 894.0933 903.9342 906.5612 909.2462 922.6213 946.4306 956.1064 974.3439 992.3099 993.6448 1006.4408 1014.3954 1036.6511 1039.8325 1049.9746 1051.5774 1072.4895 1087.5933 1098.8859 1105.8446 1116.9471 1141.9419 1153.6034 1166.8814 1170.8715 1174.2843 1186.6241 1203.4083 1205.7763 1212.3393 1243.0733 1266.9246 1268.7280 1274.5529 1282.9122 1297.9625 1314.1638 1327.6316 1332.8569 1337.4453 1353.1545 1362.4587 1369.2540 1373.5264 1392.0624 1417.0692 1429.7219 1448.2053 1448.7257 1451.4897 1454.2568 1454.5531 1456.6236 1462.0692 1463.7260 1475.7183 1478.3612 1481.8478 1498.9985 1591.4026 1615.5407 1617.5430 1626.5245 1633.0898 1644.4310 1675.3833 2935.0120 2939.8884 2971.6231 2975.0769 2975.3843 2981.8067 3000.3239 3010.8422 3014.7686 3026.2734 3035.7763 3040.3248 3061.5746 3077.6439 3098.7344 3121.9760 3126.4403 3140.0409 3153.0353 3159.7618 3164.3281 3174.8112 3573.2345 3714.5087 5.9772 5.5998 6.0894 5.6682 6.1663 3.0209 4.5187 3.4133 3.3852 2.5432 3.8574 4.8835 2.9904 1.9376 3.1139 4.9786 3.0955 2.3306 3.3602 4.7757 2.6785 3.2133 2.9180 1.2176 3.8932 6.8357 1.0631 3.2667 6.0440 2.7941 2.9796 3.7125 3.5761 3.2878 4.8790 3.5545 6.1377 3.6323 3.8269 4.1258 7.7483 4.1861 4.8114 5.9825 5.5168 2.5341 3.1380 2.9625 2.0501 2.3490 5.3072 1.5255 1.6575 2.5544 2.1993 4.7841 2.8941 1.4826 1.9255 1.3928 1.9496 2.3404 2.8890 2.3010 1.4132 2.7461 2.5280 1.3470 2.1706 1.7728 1.8081 4.2285 2.4053 2.6567 2.1654 2.7068 2.2987 1.3212 1.8954 1.4393 1.2430 1.9962 1.4307 1.5464 2.5197 2.3635 1.2928 1.3253 1.3846 1.3482 1.2792 1.4920 1.0885 1.4010 1.9817 1.8904 2.9859 1.3377 1.6220 1.3705 1.5882 4.1207 5.9799 1.1878 1.6361 1.3836 1.1027 2.4146 1.1196 1.8194 1.4640 1.1034 1.2041 1.0633 1.0993 2.4489 7.4959 7.7267 8.4039 10.6324 1.6975 2.3327 11.7147 1.0338 1.0550 1.0606 1.0622 1.0625 1.0653 1.1023 1.0612 1.1015 1.0931 1.1007 1.1014 1.1029 1.1047 1.0987 1.0889 1.0904 1.0864 1.0905 1.0939 1.0956 1.1004 1.0447 1.1041 0.0002 0.0004 0.0011 0.0028 0.0043 0.0029 0.0128 0.0152 0.0170 0.0161 0.0419 0.0551 0.0392 0.0267 0.0471 0.0883 0.0696 0.0607 0.0901 0.1555 0.1051 0.1342 0.1534 0.0652 0.2282 0.4461 0.0719 0.2324 0.4605 0.2725 0.2945 0.3833 0.4081 0.3842 0.5961 0.5401 0.9863 0.6079 0.7155 0.7995 1.5737 0.9077 1.2309 1.6269 1.5499 0.7535 0.9371 0.9062 0.6593 0.8085 1.9263 0.5667 0.6172 1.0026 0.9087 2.0817 1.2884 0.6983 0.9270 0.6744 0.9496 1.1738 1.5247 1.2393 0.7905 1.5931 1.4706 0.8039 1.3160 1.1224 1.1518 2.7466 1.5671 1.8004 1.5091 1.9258 1.6563 0.9711 1.4562 1.1286 0.9972 1.6124 1.1624 1.2829 2.1499 2.0246 1.1195 1.2066 1.3094 1.2786 1.2244 1.4469 1.0804 1.4255 2.0580 1.9787 3.1469 1.4431 1.7740 1.5139 1.7653 4.7048 7.0750 1.4305 2.0217 1.7109 1.3687 3.0087 1.3956 2.2745 1.8439 1.3928 1.5450 1.3692 1.4222 3.2421 11.1849 11.8817 12.9551 16.5730 2.6674 3.7166 19.3735 5.2468 5.3725 5.5183 5.5391 5.5420 5.5806 5.8462 5.6680 5.8984 5.8981 5.9768 5.9985 6.0908 6.1648 6.2156 6.2531 6.2797 6.3109 6.3876 6.4348 6.4636 6.5351 7.8587 8.9755 0.3059 0.5238 0.0894 0.0587 1.2264 0.8753 1.8433 1.5998 7.3025 0.0508 1.5229 0.4708 1.8470 1.7294 6.5956 0.1048 2.5495 8.4500 5.5030 0.0861 1.9266 5.1626 4.3095 299.5867 9.9518 7.3476 0.1964 4.6158 0.8549 1.2350 2.3767 1.9013 5.4752 5.8795 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