Gaussian 09 GINC-KIMIK2063 CBGUSER 000126574 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 413.15166099999976 0 1 AuxInfo=1/0/N:19,17,27,20,26,22,18,25,16,29,23,24,21,28,15,13,12,14,11,9,10,7,8,4,5,6,3,2,1/E:(24,25)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1,23.1,26.1,29.4/rA:47P4OOOOO1OO1OO1NN2N2NN2CCCCCC3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;;;;;;s2s11;s16;s2;s17s18;s3s18;s11s13;s11s12;s12s21;s14s15s23;s14;s13s15;s25;s7s8s25;s9s10s27;s16;s17;s17;s18;s19;s19;s20;s20;s22;s14;s25;s26;s27;s27;s4;s5;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3260.inp" -scrdir="/scratch/" chk=000126574.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000126574 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 31 16 16 16 16 16 16 16 16 16 14 14 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 4 5 7 7 8 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 25 25 25 26 27 27 27 3 4 5 6 16 18 20 44 45 28 46 28 29 47 29 16 21 22 22 23 21 26 24 25 39 24 26 17 30 19 31 32 19 20 33 34 35 36 37 23 38 24 27 28 40 41 29 42 43 1.6182 1.6171 1.6172 1.5008 1.439 1.4365 1.419 0.9809 0.9809 1.3584 0.9809 1.2226 1.3591 0.9811 1.2231 1.4635 1.3659 1.3698 1.3167 1.3723 1.3414 1.3508 1.4056 1.4328 1.0142 1.3549 1.355 1.5252 1.0959 1.5113 1.0941 1.097 1.5175 1.5159 1.0973 1.0965 1.0936 1.0948 1.0942 1.3858 1.0816 1.3913 1.5297 1.5128 1.0979 1.0847 1.5142 1.097 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 16 1 1 1 28 29 16 16 21 22 21 24 24 25 24 2 2 2 11 11 17 16 16 16 19 19 31 2 2 2 19 19 20 17 17 17 18 18 34 3 3 3 18 18 36 11 11 13 11 11 12 12 12 21 14 14 15 14 14 14 27 27 28 13 13 15 25 25 25 29 29 42 7 7 8 9 9 10 1 1 1 1 1 1 2 3 4 5 7 9 11 11 11 12 13 14 14 14 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 4 5 6 5 6 6 18 20 44 45 46 47 21 22 22 23 26 25 39 39 26 11 17 30 17 30 30 19 31 32 31 32 32 19 20 33 20 33 33 18 34 35 34 35 35 18 36 37 36 37 37 13 23 23 12 38 38 21 24 24 15 23 23 27 28 40 28 40 40 15 41 41 29 42 43 42 43 43 8 25 25 10 27 27 102.8511 103.7439 115.0061 103.2946 114.9883 115.3153 108.0641 118.4243 118.9383 118.9258 111.8716 111.857 126.865 126.0424 107.0925 104.8565 110.4653 123.053 117.0243 119.859 117.5077 109.3847 107.6684 107.9792 113.7826 106.7102 111.1769 103.312 114.3297 109.2343 113.1356 109.1005 107.5956 105.6233 109.9061 106.6039 113.5802 110.7343 110.0748 101.91 109.4159 113.2967 110.9142 112.9472 108.2574 108.9231 108.5644 109.6423 110.197 110.2768 109.2105 127.5894 105.1798 127.2308 112.1465 122.7683 125.0845 110.7247 132.395 116.8802 120.2022 120.7113 119.0865 109.7588 108.6432 109.7019 110.7756 109.6881 108.2447 128.8294 115.6741 115.4965 112.6813 109.7133 110.981 106.7581 108.477 108.0403 123.4342 110.5875 125.9779 123.0229 111.3639 125.613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 5 6 3 4 6 18 18 18 16 16 16 1 1 1 46 46 47 47 21 21 21 22 22 22 16 16 22 22 16 16 21 21 23 23 22 22 26 26 21 21 25 25 39 39 24 24 24 39 39 39 26 26 24 24 2 2 2 11 11 11 30 30 30 16 16 16 31 31 31 32 32 32 2 2 2 20 20 20 33 33 33 2 2 2 19 19 19 33 33 33 11 11 13 13 12 12 21 21 14 14 14 28 28 28 40 40 40 14 14 27 27 40 40 25 25 42 42 43 43 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 7 7 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 3 3 3 4 4 4 5 5 5 16 16 16 18 18 18 20 20 20 28 28 29 29 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 23 23 21 21 26 26 24 24 24 24 25 25 25 25 25 25 24 24 26 26 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 20 20 20 44 44 44 45 45 45 11 17 30 19 20 33 18 36 37 8 25 10 27 2 17 30 2 17 30 13 23 13 23 12 38 12 38 11 38 21 24 11 23 15 41 15 23 15 23 27 28 40 27 28 40 14 23 13 41 19 31 32 19 31 32 19 31 32 18 34 35 18 34 35 18 34 35 17 34 35 17 34 35 17 34 35 3 36 37 3 36 37 3 36 37 12 24 12 24 14 15 14 15 29 42 43 29 42 43 29 42 43 7 8 7 8 7 8 9 10 9 10 9 10 -54.2374 53.1371 179.994 -173.8281 78.4556 -48.0481 175.5092 -77.4487 48.8467 129.2319 5.1246 -115.0056 -26.2681 -149.1588 91.5715 179.9996 59.9901 -59.2464 0.0744 179.8537 -0.0381 -179.9119 147.1365 -92.4216 30.5673 -32.8927 87.5491 -149.4619 0.0259 -179.976 -179.9494 0.0488 179.9787 -0.3116 -0.0458 179.6639 0.0214 -179.6803 0.0109 179.9859 -179.9993 0.0029 0.0015 179.9985 0.0374 -179.9999 -177.0524 2.9103 162.1242 -76.6133 41.536 -20.8652 100.3974 -141.4534 179.936 -0.0273 0.0111 -179.9859 17.8669 141.2403 -98.1538 -103.5351 19.8382 140.4441 135.9543 -100.6724 19.9335 -32.3096 85.1526 -153.9544 -156.4682 -39.0061 81.887 83.8063 -158.7316 -37.8385 36.6386 -79.74 158.5243 157.1566 40.7781 -80.9576 -78.3934 165.228 43.4923 -62.3947 56.5998 177.2416 179.5336 -61.4718 59.1699 54.7285 173.723 -65.6352 -0.0379 179.9827 179.9602 -0.0191 0.0939 -179.943 -179.9323 0.0308 -79.8883 161.315 41.992 160.1401 41.3434 -77.9797 40.7083 -78.0884 162.5885 147.0764 -33.1511 -92.2872 87.4853 28.0085 -152.219 177.5073 -2.3625 -61.9854 118.1448 54.2219 -125.648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 118032 LenC2= 16534 LenP2D= 50014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.27D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 114 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00203 0.00234 0.00330 0.00769 0.00809 0.00967 0.01247 0.01526 0.01602 0.01771 0.01925 0.02152 0.02239 0.02274 0.02330 0.02523 0.02582 0.02848 0.03008 0.03234 0.03373 0.03462 0.04079 0.04128 0.04334 0.04578 0.04745 0.04892 0.04988 0.05209 0.05385 0.05413 0.05650 0.05743 0.06078 0.06209 0.06691 0.06878 0.07312 0.07424 0.07591 0.08338 0.08611 0.08829 0.09177 0.10211 0.10529 0.11372 0.11555 0.12207 0.12502 0.13179 0.14283 0.14876 0.15610 0.15824 0.15948 0.15999 0.16169 0.16867 0.17558 0.18576 0.19677 0.20125 0.21173 0.21738 0.22144 0.22862 0.23375 0.24001 0.24407 0.24621 0.25277 0.25615 0.25834 0.26125 0.26624 0.27296 0.28345 0.28701 0.29928 0.30205 0.31189 0.31503 0.31637 0.31863 0.33214 0.33826 0.33858 0.34025 0.34064 0.34105 0.34132 0.34263 0.34301 0.34427 0.34553 0.34673 0.35257 0.35429 0.35600 0.36069 0.37711 0.38736 0.40160 0.40943 0.41824 0.43309 0.44508 0.45452 0.45755 0.46091 0.47760 0.49505 0.50461 0.51029 0.51600 0.52143 0.52621 0.52791 0.53030 0.54458 0.56107 0.58134 0.60034 0.66582 0.70915 0.87614 0.93315 1.17112 1.36803 3.80198 4.19049 6.71382 RFO step: Lambda=-1.69505723D-07. 1 2 0.00096591 0.00000056 0.00000039 0.00000018 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 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 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 3.29566 3.18982 3.18080 3.02868 2.82287 2.83793 2.82100 1.94190 1.99492 2.64650 1.88087 2.35520 2.54271 2.01934 2.41530 2.76672 2.66664 2.68248 2.52412 2.66024 2.57695 2.58552 2.60248 2.75932 1.93364 2.59282 2.58009 2.91683 2.08560 2.93625 2.07998 2.08494 2.93228 2.92533 2.08786 2.08470 2.08275 2.08532 2.08520 2.68352 2.05749 2.69175 2.96303 2.89366 2.09052 2.06722 2.87321 2.08840 2.08444 1.79277 1.78305 2.05446 1.91237 1.95126 1.95562 1.95664 2.01562 1.90561 2.00674 1.91405 2.01097 2.24204 2.13308 1.84508 1.81564 1.94756 2.15576 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-0.00026 0.00000 -0.00006 -0.00002 -0.00008 0.00019 -0.00005 0.00028 0.00004 -0.00035 -0.00027 -0.00031 -0.00032 -0.00024 -0.00028 -0.00021 -0.00013 -0.00017 -0.00040 -0.00046 -0.00039 -0.00045 -0.00048 -0.00054 0.00001 0.00004 -0.00015 -0.00011 -0.00006 -0.00002 3.29588 3.18972 3.18083 3.02868 2.82266 2.83780 2.82108 1.94186 1.99484 2.64651 1.88087 2.35520 2.54279 2.01935 2.41517 2.76682 2.66674 2.68241 2.52415 2.66023 2.57698 2.58553 2.60244 2.75926 1.93365 2.59280 2.58013 2.91691 2.08561 2.93626 2.07996 2.08494 2.93234 2.92523 2.08788 2.08469 2.08275 2.08532 2.08522 2.68350 2.05749 2.69181 2.96298 2.89368 2.09052 2.06722 2.87325 2.08838 2.08444 1.79267 1.78295 2.05462 1.91238 1.95113 1.95574 1.95676 2.01557 1.90578 2.00665 1.91401 2.01086 2.24183 2.13300 1.84507 1.81558 1.94753 2.15585 2.03880 2.08591 2.06844 1.89641 1.84069 1.85169 2.05619 1.85184 1.95690 1.85357 1.94120 1.89413 1.93898 1.93821 1.89740 1.83479 1.95242 1.83781 1.93189 1.97153 1.93173 1.85010 1.89239 1.94716 1.91888 1.94737 1.90666 1.99508 1.90217 1.82008 1.92401 1.89678 1.92278 2.25169 1.83211 2.19886 1.98239 2.11888 2.18183 1.94921 2.28512 2.03279 2.10570 2.10759 2.06704 1.95627 1.93654 1.86101 1.91619 1.89208 1.89970 2.23587 2.02809 2.01909 1.90928 1.89515 1.95309 1.91145 1.90750 1.88696 2.14505 1.92423 2.21382 2.16588 2.01893 2.09738 -1.53708 0.44509 2.59480 0.63151 -1.25375 2.85049 2.28203 -2.10938 0.06689 2.08297 -0.13676 -2.21561 -0.11377 -2.21143 1.97242 1.57379 -0.58756 -2.64066 0.01923 -3.13527 0.09807 -2.99547 -1.28066 0.80943 3.01802 1.43089 -2.76221 -0.55362 -0.36230 2.74577 -3.12871 -0.02064 -2.78857 0.34066 0.00696 3.13619 0.01011 -3.11860 -0.02399 2.91529 3.06251 -0.03905 -0.07824 3.08212 0.18887 -2.87026 -3.03101 0.19304 1.96553 -2.16848 -0.10232 -1.09576 1.05341 3.11957 -2.97431 0.08670 0.05392 -3.10637 0.33153 2.44323 -1.75350 -1.78749 0.32420 2.41066 2.33902 -1.83247 0.25399 -0.40389 1.65572 -2.52704 -2.51702 -0.45741 1.64301 1.65209 -2.57149 -0.47107 0.31650 -1.72540 2.43953 2.42769 0.38579 -1.73247 -1.67823 2.56305 0.44479 -0.81333 1.33627 -2.83802 -2.85324 -0.70364 1.40525 1.23025 -2.90333 -0.79444 0.02840 -2.94278 3.13780 0.16662 -0.05362 -3.11454 2.87784 -0.18308 -1.02699 -3.11222 1.08953 3.09559 1.01036 -1.07108 1.02238 -1.06285 3.13890 3.05904 -0.09610 -1.05206 2.07599 1.01644 -2.13869 2.40563 -0.68994 -1.80240 1.38521 0.26174 -2.83383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000031 0.005836 0.000966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.930753e-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 1 1 1 1 2 2 3 4 5 7 7 8 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 25 25 25 26 27 27 27 3 4 5 6 16 18 20 44 45 28 46 28 29 47 29 16 21 22 22 23 21 26 24 25 39 24 26 17 30 19 31 32 19 20 33 34 35 36 37 23 38 24 27 28 40 41 29 42 43 1.744 1.688 1.6832 1.6027 1.4938 1.5018 1.4928 1.0276 1.0557 1.4005 0.9953 1.2463 1.3455 1.0686 1.2781 1.4641 1.4111 1.4195 1.3357 1.4077 1.3637 1.3682 1.3772 1.4602 1.0232 1.3721 1.3653 1.5435 1.1037 1.5538 1.1007 1.1033 1.5517 1.548 1.1048 1.1032 1.1021 1.1035 1.1034 1.4201 1.0888 1.4244 1.568 1.5313 1.1063 1.0939 1.5204 1.1051 1.103 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 3 4 4 5 16 1 1 1 28 29 16 16 21 22 21 24 24 25 24 2 2 2 11 11 17 16 16 16 19 19 31 2 2 2 19 19 20 17 17 17 18 18 34 3 3 3 18 18 36 11 11 13 11 11 12 12 12 21 14 14 15 14 14 14 27 27 28 13 13 15 25 25 25 29 29 42 7 7 8 9 9 10 1 1 1 1 1 1 2 3 4 5 7 9 11 11 11 12 13 14 14 14 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 4 5 6 5 6 6 18 20 44 45 46 47 21 22 22 23 26 25 39 39 26 11 17 30 17 30 30 19 31 32 31 32 32 19 20 33 20 33 33 18 34 35 34 35 35 18 36 37 36 37 37 13 23 23 12 38 38 21 24 24 15 23 23 27 28 40 28 40 40 15 41 41 29 42 43 42 43 43 8 25 25 10 27 27 102.7179 102.1614 117.7117 109.5705 111.799 112.0486 112.1074 115.4866 109.1832 114.9777 109.6672 115.2204 128.4597 122.2165 105.7152 104.0284 111.5869 123.5157 116.8178 119.5158 118.5123 108.6603 105.4574 106.0823 117.819 106.1042 112.1249 106.1991 111.2241 108.5284 111.0926 111.0541 108.712 105.126 111.8641 105.2968 110.6812 112.9628 110.6884 105.9986 108.4204 111.566 109.9455 111.5787 109.2471 114.3312 108.9838 104.2781 110.2237 108.6743 110.1711 129.0118 104.9751 125.9833 113.5796 121.4021 125.0139 111.6776 130.9303 116.4711 120.6425 120.7596 118.4332 112.0841 110.9569 106.6214 109.7918 108.4096 108.8483 128.1051 116.2016 115.6855 109.3968 108.5901 111.8998 109.5171 109.2896 108.1118 122.9015 110.2474 126.8465 124.0932 115.6858 120.164 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 5 6 3 5 6 3 4 6 18 18 18 16 16 16 1 1 1 46 46 47 47 21 21 21 22 22 22 16 16 22 22 16 16 21 21 23 23 22 22 26 26 21 21 25 25 39 39 24 24 24 39 39 39 26 26 24 24 2 2 2 11 11 11 30 30 30 16 16 16 31 31 31 32 32 32 2 2 2 20 20 20 33 33 33 2 2 2 19 19 19 33 33 33 11 11 13 13 12 12 21 21 14 14 14 28 28 28 40 40 40 14 14 27 27 40 40 25 25 42 42 43 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 7 7 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 27 27 27 27 27 3 3 3 4 4 4 5 5 5 16 16 16 18 18 18 20 20 20 28 28 29 29 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 23 23 21 21 26 26 24 24 24 24 25 25 25 25 25 25 24 24 26 26 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 20 20 20 44 44 44 45 45 45 11 17 30 19 20 33 18 36 37 8 25 10 27 2 17 30 2 17 30 13 23 13 23 12 38 12 38 11 38 21 24 11 23 15 41 15 23 15 23 27 28 40 27 28 40 14 23 13 41 19 31 32 19 31 32 19 31 32 18 34 35 18 34 35 18 34 35 17 34 35 17 34 35 17 34 35 3 36 37 3 36 37 3 36 37 12 24 12 24 14 15 14 15 29 42 43 29 42 43 29 42 43 7 8 7 8 7 8 9 10 9 10 9 -88.0831 25.4895 148.6484 36.2592 -71.7663 163.3943 130.6206 -120.9808 3.7138 119.3086 -7.8802 -126.9843 -6.5008 -126.6772 113.0313 90.1253 -33.7066 -151.3411 1.1025 -179.6338 5.611 -171.638 -73.4413 46.312 172.866 81.975 -158.2717 -31.7177 -20.7156 157.3648 -179.2687 -1.1883 -159.8106 19.4698 0.4091 179.6895 0.5695 -178.6805 -1.3683 167.0353 175.4677 -2.2405 -4.4842 176.5888 10.838 -164.4238 -173.6546 11.0837 112.6201 -124.2393 -5.8561 -62.7723 60.3682 178.7515 -170.404 4.966 3.0927 -177.9756 19.0483 140.0354 -100.4183 -102.3681 18.619 138.1653 134.0524 -104.9604 14.5859 -23.185 94.8187 -144.8344 -144.2567 -26.2531 94.0938 94.6168 -147.3795 -27.0326 18.1506 -98.8335 139.7919 139.1067 22.1226 -99.2519 -96.1384 146.8775 25.5029 -46.5831 76.5816 -162.5937 -163.4558 -40.2911 80.5336 70.5073 -166.328 -45.5033 1.6269 -168.6053 179.7837 9.5515 -3.0827 -178.4471 164.8725 -10.492 -58.8222 -178.3018 62.4428 177.3827 57.9031 -61.3522 58.5901 -60.8895 179.8552 175.2927 -5.4798 -60.2563 118.9712 58.2658 -122.5067 137.8317 -39.5333 -103.2617 79.3733 14.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 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 0 413.15166099999976 AuxInfo=1/0/N:19,17,27,20,26,22,18,25,16,29,23,24,21,28,15,13,12,14,11,9,10,7,8,4,5,6,3,2,1/E:(24,25)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1,23.1,26.1,29.4/rA:47P4OOOOO1OO1OO1NN2N2NN2CCCCCC3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;;;;;;s2s11;s16;s2;s17s18;s3s18;s11s13;s11s12;s12s21;s14s15s23;s14;s13s15;s25;s7s8s25;s9s10s27;s16;s17;s17;s18;s19;s19;s20;s20;s22;s14;s25;s26;s27;s27;s4;s5;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.346628 0.000000 1.618207 2.832480 0.000000 1.617059 4.570716 2.529328 0.000000 1.617217 5.211049 2.545092 2.536338 0.000000 1.500789 5.220091 2.631380 2.630138 2.635036 0.000000 13.011475 9.572913 11.974938 12.376023 14.216781 13.550923 0.000000 11.242931 8.259471 10.366515 10.536324 12.541141 11.685884 2.273794 0.000000 13.331249 10.559822 12.565699 12.238355 14.177810 14.254501 5.337299 5.602005 0.000000 12.483904 9.200788 11.498987 11.597618 13.278748 13.467449 4.701143 5.250032 2.270410 0.000000 6.378300 2.368630 5.034062 6.141483 7.271360 7.279425 7.425569 6.348855 8.389424 6.904589 0.000000 7.170962 4.106897 6.187562 6.435596 8.145180 8.075173 6.339213 5.032815 6.506744 5.421695 2.229334 0.000000 8.576793 4.328517 7.138860 8.480312 9.505180 9.317228 6.092662 5.641501 8.191793 6.380902 2.429073 3.567675 0.000000 10.111625 6.838094 9.124748 9.339936 11.164840 10.880873 3.514752 2.793572 4.305975 3.246679 4.614001 3.040641 4.237289 0.000000 10.199773 6.270517 8.938082 9.787611 11.228498 10.922901 3.758462 3.720010 6.192511 4.486258 4.020282 3.698733 2.440493 2.393230 0.000000 5.761322 1.439003 4.240885 5.877775 6.526686 6.657968 8.689594 7.656645 9.803929 8.235110 1.463463 3.634802 3.064033 6.047073 5.164953 0.000000 6.220310 2.393609 4.703088 6.389565 6.626328 7.303526 9.565542 8.751700 10.188185 8.486172 2.503669 4.450735 3.789550 6.808055 5.886959 1.525236 0.000000 3.917930 1.436461 2.388881 4.341872 4.358507 5.012361 10.826951 9.575161 11.399543 10.011916 3.431210 5.094690 5.390419 7.939573 7.407182 2.327244 2.352352 0.000000 5.144572 2.353804 3.760649 5.315077 5.322087 6.383561 10.635940 9.616904 10.785680 9.272165 3.308568 4.910404 5.129191 7.628257 7.074865 2.381586 1.511317 1.517516 0.000000 2.611164 2.417484 1.419005 2.963662 2.973889 3.921151 11.613583 10.157299 11.811123 10.656544 4.390935 5.567372 6.604467 8.571242 8.402275 3.606375 3.719824 1.515912 2.537978 0.000000 7.675545 3.626181 6.339793 7.399775 8.623752 8.493504 6.201894 5.371745 7.630930 6.013439 1.365884 2.269255 1.341430 3.668740 2.676986 2.530967 3.416044 4.731720 4.498072 5.752753 0.000000 6.061722 2.844427 4.967883 5.491502 6.981285 7.030847 7.444856 6.131756 7.751160 6.555517 1.369804 1.316707 3.509832 4.278093 4.436890 2.525293 3.370904 3.779463 3.686957 4.296276 2.200416 0.000000 8.071960 4.459982 6.918661 7.524850 9.069966 8.904411 5.407402 4.419195 6.384653 4.978091 2.185705 1.372289 2.443205 2.430808 2.367305 3.617526 4.458173 5.559563 5.304766 6.326166 1.385786 2.131542 0.000000 9.416186 5.782755 8.276264 8.836628 10.449663 10.190739 4.077422 3.436455 5.538214 4.071347 3.489700 2.528510 2.831703 1.405602 1.354901 4.851818 5.632232 6.908683 6.601649 7.714635 2.366315 3.507470 1.391271 0.000000 11.515283 8.191753 10.525415 10.738852 12.591194 12.241551 2.362000 2.440608 3.730814 2.847404 5.937832 4.473156 5.156620 1.432779 2.868803 7.334216 8.065321 9.314706 8.972066 9.990602 4.861218 5.699105 3.760580 2.495078 0.000000 9.764451 5.604193 8.381223 9.558491 10.744816 10.471804 4.906234 4.823942 7.451389 5.612284 3.538168 4.006119 1.350799 3.614489 1.355017 4.382316 5.061171 6.702337 6.390587 7.859996 2.211603 4.351450 2.657115 2.316835 4.223203 0.000000 12.207564 9.197144 11.349843 11.263865 13.239942 12.976227 3.197542 3.254773 2.374697 2.438356 6.990032 5.212266 6.522848 2.423785 4.331153 8.431997 9.088517 10.244678 9.847784 10.770768 6.063973 6.512092 4.823601 3.750814 1.529705 5.674308 0.000000 11.819352 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6.131359 9.584004 9.177785 7.401235 6.053280 3.528581 5.512626 2.613406 6.586766 4.854468 2.999335 2.171302 2.189208 1.103175 2.552362 3.356010 4.903308 4.708861 5.299224 7.419323 3.636867 7.965072 8.721510 6.984557 4.012956 2.346319 3.042248 3.072856 0.000000 5.605890 3.307422 4.524713 5.689788 5.303502 7.133085 11.332177 10.831640 8.761255 7.647586 4.466291 6.683223 4.277313 8.198703 6.610990 3.382520 2.210871 2.209167 1.102143 3.145463 4.765289 5.790541 6.141347 6.930741 9.112624 5.406314 9.580784 10.426952 8.519605 4.067008 2.793138 2.403737 2.430258 1.798141 0.000000 2.757822 2.922124 2.125548 3.666261 2.188562 4.110319 8.639391 8.580739 5.629737 4.439578 3.957033 5.313015 3.108294 5.844497 4.468299 3.726735 3.757016 2.189775 2.650365 1.103506 3.590916 4.983066 4.520124 4.822631 6.446134 3.660536 6.600277 7.913032 5.371059 4.737287 4.168632 4.667197 3.098700 2.199734 3.389989 0.000000 3.592139 3.445328 2.063630 4.449699 3.721991 4.753063 10.320080 10.336779 6.804933 5.894045 5.230102 6.797816 4.761110 7.573298 6.274686 4.541439 4.364778 2.169746 2.949622 1.103442 5.193718 6.252532 6.188598 6.599564 8.146944 5.418618 8.129702 9.641783 6.774347 5.371614 5.036181 4.962971 2.428625 2.956436 3.179159 1.809715 0.000000 5.005388 3.440893 5.728017 3.590843 5.068081 6.132537 8.829407 7.372361 6.499817 6.651120 2.193397 2.153697 4.594202 5.180620 5.584123 2.808115 4.239121 4.898810 5.242969 5.703018 3.293277 1.088775 3.223848 4.590943 6.591674 5.513702 7.036092 7.513808 6.590388 2.444252 4.509154 4.647223 5.437235 5.573730 6.187159 5.691479 6.750354 0.000000 5.232189 6.266117 6.787093 4.967826 4.477278 5.521786 4.123112 2.839707 3.940424 3.893893 4.686717 2.702391 4.798566 1.023239 3.288200 6.058764 7.112943 7.231882 7.502196 7.015163 3.985507 4.017427 2.594111 2.053082 2.156685 4.403769 2.870865 2.808652 3.393299 6.514394 6.934934 8.038610 8.171647 7.092585 8.597148 6.377460 8.042770 4.771117 0.000000 5.575047 7.228183 6.906699 6.180943 4.266242 5.691575 2.647268 3.187747 4.027096 2.558510 6.014363 4.931704 4.753951 2.068818 2.361199 7.214892 7.819128 7.647372 7.730992 6.954181 4.778975 6.010649 3.946893 2.541071 1.106255 3.644301 2.185842 2.159414 2.730736 8.019367 7.510816 8.897082 8.692201 6.962086 8.715870 6.028781 7.742687 6.996584 3.000932 0.000000 5.428052 5.544493 5.810291 6.084733 3.790153 6.440744 6.496610 6.425678 6.383818 4.335157 4.562860 5.184671 2.095308 4.470527 2.086984 5.264995 5.064019 5.396689 4.781446 4.981746 3.254563 5.486049 3.796140 3.320122 4.834979 1.093925 5.803328 5.862820 5.360840 6.294963 4.523308 6.115045 6.476040 3.769053 5.528921 3.915079 5.550115 6.543370 5.340368 4.046614 0.000000 5.974452 8.420507 7.509918 6.660877 5.226976 5.399813 2.541477 3.876148 3.041361 2.879584 7.603406 6.197378 6.794864 3.443606 4.654374 8.723862 9.565596 8.906850 9.359729 8.016100 6.602448 7.322237 5.619957 4.439304 2.187387 5.861652 1.105131 2.741690 2.157724 9.431432 9.467564 10.617726 9.829036 8.707016 10.358672 7.276648 8.760920 8.132135 3.873465 2.506081 6.298210 0.000000 5.504815 7.742985 7.203472 5.762800 5.052288 4.981070 3.316790 3.534877 2.491303 3.299071 6.835365 5.100715 6.625801 2.826568 4.758431 8.001071 9.066131 8.497921 9.069946 7.829520 6.081085 6.263143 4.905796 4.033843 2.228316 5.971674 1.103040 2.819367 2.153246 8.541499 9.048926 10.046474 9.364880 8.590026 10.130637 7.231242 8.711776 6.926275 2.782139 3.117809 6.674252 1.787714 0.000000 2.246148 1.629598 2.641855 1.027610 3.033034 3.576752 8.880345 8.199807 5.047434 5.182556 2.842622 3.636561 4.236927 5.454652 5.367627 2.673181 3.930308 2.765493 3.914271 3.049709 3.470918 2.986526 3.849241 4.784446 6.486630 5.097153 6.446176 7.843115 5.374454 3.031190 4.652259 4.552760 3.248739 4.247566 4.836583 3.370306 4.058110 3.175344 5.421264 6.641495 5.938128 7.417774 6.565302 0.000000 2.334151 4.588273 3.489755 3.503129 1.055667 2.782382 5.886601 6.133557 2.930452 1.464752 4.533261 4.438490 3.604179 3.552401 2.999676 5.182838 5.818540 4.744734 5.286686 3.755622 3.663701 4.885351 3.568830 3.115240 3.756550 3.246565 3.628478 5.283773 2.377653 6.079935 5.957269 6.860380 5.669663 4.701913 6.229040 3.019669 4.523429 5.757581 4.179868 3.462722 3.769887 4.273157 4.331855 3.956927 0.000000 8.775571 10.503213 10.280034 9.165846 7.700854 8.551035 0.995313 2.414982 6.223595 5.675751 8.997078 7.341756 8.042604 4.425715 5.619006 10.353173 11.068976 11.102323 11.178452 10.468579 7.883260 8.634340 6.755850 5.477736 3.281342 6.937969 3.811789 1.972359 5.238032 10.998757 10.661549 12.101502 12.132664 10.434381 12.184033 9.578124 11.278352 9.474011 4.745839 3.563240 7.262671 3.426183 4.052661 9.741174 6.861313 0.000000 2.635260 5.719768 4.194403 3.473290 3.059591 1.520269 6.272223 6.603482 1.068587 2.520927 5.982376 5.244665 5.937575 4.417844 5.148883 6.586987 7.608161 6.177324 7.176847 5.231443 5.530906 5.784406 5.016799 4.694995 4.427942 5.720351 3.388814 5.778658 2.043941 7.197036 7.965384 8.518672 6.828435 6.877084 8.113317 4.968119 5.957508 6.339424 4.580640 4.674959 6.366070 3.987920 3.535487 4.412773 2.651225 7.196570 0.000000 0.2756129 0.1213568 0.1004248 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= 306 306 306 306 306 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 118032 LenC2= 19503 LenP2D= 59580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.37D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 320 320 320 320 320 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1833.63927049517 -1833.42631772184 0.212952773335 -1834.09800788407 -0.671690162227 -1834.14029546116 -0.042287577098 -1834.38943707539 -0.249141614226 -1834.40008795014 -0.010650874751 -1834.40275221303 -0.002664262884 -1834.40313874160 -0.000386528576 -1834.40318753419 -0.000048792587 -1834.40338370340 -0.000196169216 -1834.40338377118 -0.000000067776 -1834.40338479511 -0.000001023927 -1834.40338804778 -0.000003252671 -1834.40338825036 -0.000000202583 -1834.40338826049 -0.000000010128 -1834.40338826093 -0.000000000441 -1834.40338826098 -0.000000000048 -1834.40338826099 -0.000000000012 -1834.40338826 18 1.829482521584e+03 -1.016752788532e+04 3.575086317787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357320 IEndB= 357320 NGot= 402653184 MDV= 402424395 LenX= 402424395 LenY= 402312398 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. 5.46015270e-01 1.18689219e+00 2.72655863e+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 15 8 8 8 8 8 8 8 8 8 7 7 7 7 7 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 -0.003572204 -0.007899159 -0.014100103 -0.012904754 0.014550698 -0.014641831 -0.005344271 -0.025174610 -0.014990571 -0.039674255 0.042088522 0.021091836 0.037347964 -0.008521347 0.048831480 0.034353093 0.009606540 -0.075351514 -0.023919025 -0.015239024 0.006265951 0.021110252 0.018916194 -0.028399974 -0.011867072 0.027456027 -0.003659746 0.009190675 -0.032625876 0.023980822 0.031980719 -0.008457887 0.000887207 -0.017167235 0.037440545 0.006093485 0.000858500 -0.016200219 -0.002996077 0.029839808 -0.023629502 0.007406608 -0.012537709 0.000311369 -0.002607835 -0.016282333 -0.014354179 -0.013751945 -0.001621362 -0.015846322 0.007910101 0.024011315 0.004298842 0.004841256 0.006021874 0.006688681 0.014486065 -0.018825310 -0.011000221 0.021893396 0.009251617 -0.016668938 -0.003584364 0.021317198 0.016228157 0.009104623 -0.008333887 0.010824887 0.001460243 -0.037035688 0.031705174 0.001253992 -0.000843788 -0.003011025 0.007094740 -0.006660415 -0.017339883 -0.004379739 -0.006318411 -0.000081238 -0.000054196 -0.006118899 -0.004513372 0.015444967 0.006018344 0.003242531 -0.023731393 -0.005359762 -0.004566831 -0.003158927 -0.005276602 0.000311459 -0.000478109 -0.000469544 -0.005688399 -0.001392247 0.009305682 -0.005205340 0.000663651 0.000446552 0.007256994 0.003190131 0.003308952 -0.002338523 0.003485916 -0.006680640 0.004714457 0.004447353 0.004484363 -0.002235279 0.007836431 0.002949554 0.001433742 -0.001727960 0.005374214 0.003989464 0.000089388 -0.001319568 -0.003541623 0.000772180 -0.003241816 -0.005971957 -0.001804620 -0.004394652 0.003600790 -0.003269959 0.000001203 0.006248663 -0.003559075 -0.004155327 0.003854357 -0.001910495 0.005106070 -0.001903213 0.001552046 -0.001232579 -0.000491102 -0.011764546 -0.001120842 -0.002263025 0.011231359 0.075351514 0.015803560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1834.49520394507 -1834.49521401197 -0.000010066908 -1834.49521340189 0.000000610079 -1834.49521425953 -0.000000857640 -1834.49521427517 -0.000000015637 -1834.49521429416 -0.000000018984 -1834.49521429502 -0.000000000862 -1834.49521429511 -0.000000000091 -1834.49521429500 0.000000000106 -1834.49521430 9 1.826960935684e+03 -1.104225743929e+04 4.013837131078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357320 IEndB= 357320 NGot= 402653184 MDV= 402424395 LenX= 402424395 LenY= 402312398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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31.501034 31.529425 31.572615 31.580540 41.435797 41.437310 41.445227 41.466956 41.499000 41.509167 41.526755 41.539833 41.566250 166.499613 106.133885 29.116067 29.117741 29.117850 29.114910 29.116063 29.117019 29.116595 29.116195 29.118658 22.044205 22.045105 22.046768 22.045442 22.045396 15.958356 15.956656 15.961055 15.955566 15.960048 15.953058 15.954773 15.957753 15.958106 15.956234 15.950493 15.955280 15.956493 15.956685 15.610987 14.678801 14.675203 14.677173 2.509706 2.479968 2.322333 2.328646 2.004522 2.838446 2.774939 2.703079 2.765293 1.876720 2.870970 1.920558 2.060758 2.097853 1.591003 1.656385 1.724786 1.784709 1.700036 1.784775 1.753310 1.745470 1.961251 1.775020 1.759468 1.704974 1.802598 1.638294 1.536492 1.784745 1.549882 1.786656 1.673257 1.514852 1.500787 1.534661 1.682638 1.481694 1.994805 1.646474 1.428578 1.593587 1.752716 1.796804 1.644181 1.759021 1.535567 1.802000 1.503762 1.685642 1.897348 1.782477 1.636927 1.534902 1.819351 1.853733 1.720220 1.658168 1.399750 1.857758 1.691850 2.176661 2.240496 2.217206 2.396524 2.321392 2.319380 2.151194 2.006283 2.327952 2.076128 2.190270 2.329084 2.310352 2.310806 2.052644 1.954445 1.932640 1.745237 2.285983 1.836665 3.127129 2.480891 2.000222 1.977383 2.782562 2.437039 1.617381 2.115396 2.208898 1.507579 2.392967 1.651717 1.440503 1.858233 1.719102 1.566229 1.724490 1.528740 1.856862 1.561539 1.631383 2.040232 1.665188 1.772341 1.998334 1.954622 1.782755 1.704069 1.930645 2.118348 1.885977 1.575883 1.786262 1.648568 1.678703 1.691278 1.843057 1.694590 2.022194 1.602513 2.104652 1.994040 1.482494 1.596760 1.611369 1.872601 1.822449 2.197936 1.546099 1.976098 1.831447 1.664438 1.709371 1.646074 1.818618 1.911504 1.843863 2.083190 1.475192 2.202296 1.943949 2.050482 1.641929 1.795914 2.061311 2.236288 2.135459 2.153318 1.990046 1.933599 1.809348 2.128861 1.940614 2.260510 2.352569 2.342144 2.223057 2.228267 2.183420 2.096210 2.526452 2.120514 2.018473 2.285915 2.474635 2.098593 2.542645 2.474446 2.782099 2.023745 2.309463 2.323020 2.303762 2.774459 2.159141 2.892048 2.376406 3.019448 2.415297 2.461130 2.764585 2.475315 2.472021 2.285272 2.222387 2.267101 2.536493 2.342216 2.379499 2.429808 2.424663 2.381302 2.295690 2.329257 2.416502 2.560884 2.474120 2.532927 2.262800 2.450712 2.681383 2.633996 2.761501 2.731543 2.638932 2.579763 2.807637 2.894678 2.705548 2.688820 2.757658 2.880557 2.730677 2.867115 2.755878 2.848137 2.745950 2.845281 2.832867 2.798545 2.873049 2.739228 2.890014 2.914831 2.957428 2.978853 2.833747 2.908690 2.924807 3.003761 2.892093 2.854879 2.904490 3.012999 2.823406 2.794428 2.822329 3.018794 3.025903 2.783288 2.829953 2.871037 3.111874 2.788920 2.978352 2.848885 2.828980 3.013970 3.105654 3.080438 3.175709 3.139192 3.410857 4.130963 4.246381 4.139778 3.948300 4.666148 4.660147 4.765391 4.354225 4.404338 5.125766 5.167058 5.073135 5.158411 5.343950 11.456278 11.476290 11.517506 25.403908 57.405820 57.404571 57.410910 57.402967 57.401431 57.405522 57.399104 57.403107 57.402109 57.384401 57.404004 57.379259 57.374294 57.395895 80.072822 80.071396 80.068810 80.070400 80.069424 105.850175 105.854354 105.851820 105.849597 105.846960 105.842842 105.845655 105.842962 105.842994 431.364773 1.826960935684D+03 PT105182.700S Sat Jul 1 07:53:52 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 P O O O O O O O O O N N N N N 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 1.412272 -0.239818 -0.493835 -0.694410 -0.694889 -0.585706 -0.391501 -0.208217 -0.395329 -0.202602 -0.131974 -0.048023 -0.016624 -0.391661 -0.047230 -0.045562 -0.482025 -0.010136 -0.511917 -0.296113 0.113192 -0.248762 -0.150524 0.221274 -0.090490 -0.408606 -0.588496 0.157503 0.187505 0.277199 0.264851 0.242246 0.237636 0.228024 0.257456 0.234922 0.240692 0.276327 0.330445 0.310371 0.247126 0.279636 0.264914 0.411190 0.411604 0.383189 0.384876 0.00000 -18.78645 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157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74224 1.22735 0.95355 1.02818 1.03601 0.22769 1.82916 1.83043 1.82899 0.16560 0.16497 0.16574 0.54791 0.56778 0.54587 0.24724 0.17971 0.28121 1.13235 0.85946 0.93315 0.92256 1.30042 1.11506 1.00390 0.47891 0.39614 0.24797 1.13248 0.85931 0.94384 0.95299 1.11806 1.00647 1.26050 0.42446 0.30412 0.49017 1.13237 0.85941 0.93906 0.96503 1.20649 1.19699 1.03331 0.47050 0.46767 0.38058 1.13232 0.85952 0.92722 0.97084 1.07362 1.12105 1.25549 0.36926 0.48200 0.54593 1.13259 0.85923 0.95070 1.00313 1.13341 1.02224 1.20103 0.48273 0.38029 0.51860 1.13236 0.85938 0.95345 0.89023 0.99801 1.26035 1.18823 0.21102 0.50675 0.41699 1.13256 0.85913 0.98066 0.84824 1.29925 1.01313 1.05841 0.43318 0.35768 0.22354 1.13232 0.85939 0.95112 0.88435 1.10801 1.12674 1.22078 0.28193 0.34085 0.46781 1.13240 0.85934 0.95429 0.88433 1.22760 1.11939 1.07194 0.42424 0.30953 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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 1.430382 -0.389919 -0.492390 -0.651412 -0.737246 -0.683957 -0.416772 -0.205764 -0.373301 -0.342737 -0.182916 -0.063475 -0.063780 -0.396376 -0.071081 0.002130 -0.478506 0.032610 -0.481519 -0.338156 0.176990 -0.213957 -0.105245 0.231034 -0.143929 -0.369996 -0.490690 0.150573 0.253794 0.235913 0.274081 0.237258 0.241646 0.268435 0.246271 0.280090 0.235972 0.272881 0.339886 0.329517 0.244400 0.280926 0.253051 0.431373 0.434131 0.389392 0.420387 0.00000 1.00360225e+00 -1.97489998e+00 -2.83754407e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5509 -5.0197 -0.7212 5.6767 -136.2970 -186.8104 -181.3147 -30.6168 -10.2807 -6.7147 31.8437 -18.6697 -13.1740 -30.6168 -10.2807 -6.7147 -107.0537 -173.9995 -108.6892 -32.8327 -57.2517 -16.3601 48.7854 -64.7699 -54.9700 -10.8733 -6818.4601 -3451.5628 -2159.3087 243.6510 -415.6611 674.8786 -530.2504 -385.0508 -505.7170 -1864.7844 -1868.2622 -923.2069 -202.2854 -138.7548 201.0078 0 -1834.4952143 4.144E-9 2.736E-5 23.6750169,-13.8804789,-9.794538,-22.7628353,-7.6434504,-4.9922444 C01 [X(C14H18N5O9P1)] 1.0036022 -1.9749 -0.2837544 @ 0.000038464 0.000146675 -0.000047127 -0.000013786 -0.000063731 -0.000075312 -0.000000492 0.000001727 -0.000005721 -0.000058275 -0.000039753 0.000076855 -0.000111866 -0.000029585 0.000029555 0.000020751 -0.000027313 -0.000000435 0.000019856 -0.000012801 -0.000014721 0.000004042 -0.000003461 -0.000020129 -0.000011138 0.000014713 -0.000017034 0.000014613 0.000024962 -0.000023918 -0.000004800 -0.000006802 -0.000009340 -0.000015620 -0.000009456 -0.000010834 0.000008726 -0.000008291 0.000025888 -0.000002164 0.000004529 0.000008211 0.000000372 0.000003431 0.000002456 0.000008163 0.000043394 0.000010865 -0.000000471 -0.000011443 0.000021801 0.000013466 0.000052225 0.000064315 -0.000004381 -0.000001708 -0.000027874 -0.000006796 -0.000064333 -0.000021920 -0.000007821 -0.000003698 -0.000010373 -0.000001993 0.000007611 0.000030480 0.000020425 0.000004765 -0.000027121 -0.000017006 0.000021837 0.000021219 0.000037948 -0.000025788 -0.000006630 0.000012094 -0.000004975 0.000006143 -0.000005313 0.000026464 -0.000031155 -0.000033940 0.000016571 0.000061654 0.000013440 -0.000028852 0.000031989 -0.000002608 -0.000017522 -0.000005790 -0.000000792 0.000000871 0.000003752 -0.000003299 -0.000004912 -0.000002112 -0.000002276 0.000005847 -0.000010207 0.000007602 0.000003874 0.000006318 0.000004714 0.000004800 -0.000000622 0.000001441 0.000011820 0.000011592 0.000005358 0.000004856 0.000001266 -0.000002996 -0.000022075 -0.000007506 -0.000013097 -0.000006285 0.000000563 -0.000007756 0.000009764 0.000010182 0.000000001 0.000004978 0.000008194 0.000002386 -0.000013343 0.000001380 -0.000001593 -0.000000154 0.000000457 0.000017846 0.000003975 -0.000023879 0.000069545 -0.000006156 -0.000024457 -0.000001245 0.000002004 0.000005443 0.000010270 -0.000009258 -0.000016358 413.15166099999976 AuxInfo=1/0/N:19,17,27,20,26,22,18,25,16,29,23,24,21,28,15,13,12,14,11,9,10,7,8,4,5,6,3,2,1/E:(24,25)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1,23.1,26.1,29.4/rA:47P4OOOOO1OO1OO1NN2N2NN2CCCCCC3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;;;;;;s2s11;s16;s2;s17s18;s3s18;s11s13;s11s12;s12s21;s14s15s23;s14;s13s15;s25;s7s8s25;s9s10s27;s16;s17;s17;s18;s19;s19;s20;s20;s22;s14;s25;s26;s27;s27;s4;s5;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000126574 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C14H18N5O9P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 413.15166099999976 0 1 AuxInfo=1/0/N:19,17,27,20,26,22,18,25,16,29,23,24,21,28,15,13,12,14,11,9,10,7,8,4,5,6,3,2,1/E:(24,25)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1,23.1,26.1,29.4/rA:47P4OOOOO1OO1OO1NN2N2NN2CCCCCC3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;;;;;;s2s11;s16;s2;s17s18;s3s18;s11s13;s11s12;s12s21;s14s15s23;s14;s13s15;s25;s7s8s25;s9s10s27;s16;s17;s17;s18;s19;s19;s20;s20;s22;s14;s25;s26;s27;s27;s4;s5;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8081.inp" -scrdir="/scratch/" chk=000126574-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 000126574 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 31 16 16 16 16 16 16 16 16 16 14 14 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000345 0.000088 0.115061 0.025166 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.667159e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3366.9641761422 334 780 334 112 112 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.15166099999976 AuxInfo=1/0/N:19,17,27,20,26,22,18,25,16,29,23,24,21,28,15,13,12,14,11,9,10,7,8,4,5,6,3,2,1/E:(24,25)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1,23.1,26.1,29.4/rA:47P4OOOOO1OO1OO1NN2N2NN2CCCCCC3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;;;;;;s2s11;s16;s2;s17s18;s3s18;s11s13;s11s12;s12s21;s14s15s23;s14;s13s15;s25;s7s8s25;s9s10s27;s16;s17;s17;s18;s19;s19;s20;s20;s22;s14;s25;s26;s27;s27;s4;s5;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.271293 0.000000 1.743986 2.932212 0.000000 1.687978 2.612529 2.680844 0.000000 1.683204 3.547377 2.666736 2.754246 0.000000 1.602711 4.816188 2.865265 2.725293 2.725298 0.000000 7.827848 9.650600 9.316968 8.293712 6.748769 7.602471 0.000000 7.737683 8.917534 9.271163 7.738021 6.722348 7.814120 2.326118 0.000000 3.480638 6.345631 5.121560 4.119627 3.540698 2.576756 5.328629 5.706155 0.000000 3.490479 5.972829 4.806390 4.566239 2.501805 3.333960 4.682977 5.327813 2.317777 0.000000 4.241048 2.403022 4.694719 3.453875 3.756545 5.663712 8.262922 7.142053 6.223653 5.634737 0.000000 4.545451 4.161315 5.705065 3.644798 4.073983 5.479557 6.696830 5.287190 5.131226 5.021050 2.305653 0.000000 4.438409 3.688132 4.787186 4.600943 3.115039 5.771758 7.262151 6.651117 6.100849 4.617287 2.504689 3.651105 0.000000 5.001143 6.163683 6.481121 5.034610 3.972356 5.339966 3.687721 2.826932 3.809031 3.197180 4.645241 3.053970 4.232806 0.000000 4.836218 5.497778 5.815371 5.259585 3.270878 5.609762 4.830601 4.504880 4.909923 3.183116 4.102873 3.761948 2.457973 2.388577 0.000000 4.388395 1.493800 4.305342 3.592090 4.228049 5.935320 9.577821 8.573317 7.029363 6.475773 1.464088 3.654589 3.205911 5.991395 5.238541 0.000000 5.284033 2.417218 4.827857 4.852595 4.881608 6.884776 10.293133 9.404314 8.080180 7.159821 2.575901 4.880035 3.229731 6.880551 5.623564 1.543522 0.000000 3.574636 1.501769 2.555202 3.571105 3.713294 5.104629 10.206660 9.735247 6.905432 6.207484 3.483875 5.385669 3.870886 6.947847 5.848475 2.485013 2.480135 0.000000 4.720407 2.424708 3.885015 4.746556 4.341221 6.289213 10.328715 9.780051 7.774839 6.703640 3.436237 5.607593 3.320837 7.124813 5.640827 2.476871 1.553797 1.551696 0.000000 2.740525 2.526495 1.492808 3.461920 2.834274 4.111188 9.523522 9.393951 6.026067 5.192436 4.211437 5.702319 3.938330 6.599120 5.444250 3.650563 3.739347 1.548017 2.549662 0.000000 4.107462 3.206763 4.746208 3.816984 3.094781 5.430181 7.129502 6.198798 5.649033 4.643980 1.411124 2.339901 1.363664 3.680766 2.720894 2.589360 3.221346 3.914877 3.703260 4.198102 0.000000 4.488130 3.202231 5.305449 3.342536 4.247644 5.670043 7.960284 6.603591 5.895544 5.766778 1.419506 1.335707 3.595713 4.281095 4.502149 2.524776 3.873295 4.543857 4.767334 5.177276 2.256407 0.000000 4.263308 4.128423 5.350625 3.872618 3.301981 5.276596 6.042265 4.927765 4.898599 4.173909 2.245757 1.407740 2.480260 2.435591 2.402623 3.650807 4.554498 5.039803 5.059194 5.141967 1.420055 2.162739 0.000000 4.539189 5.183240 5.773601 4.591392 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5.703018 3.293277 1.088775 3.223848 4.590943 6.591674 5.513703 7.036092 7.513808 6.590388 2.444252 4.509154 4.647223 5.437235 5.573730 6.187159 5.691479 6.750354 0.000000 5.232189 6.266117 6.787093 4.967826 4.477278 5.521786 4.123112 2.839707 3.940424 3.893893 4.686716 2.702391 4.798565 1.023239 3.288200 6.058764 7.112942 7.231882 7.502195 7.015163 3.985506 4.017427 2.594112 2.053082 2.156685 4.403769 2.870865 2.808652 3.393298 6.514394 6.934934 8.038610 8.171648 7.092585 8.597148 6.377460 8.042771 4.771117 0.000000 5.575047 7.228182 6.906699 6.180943 4.266242 5.691575 2.647268 3.187746 4.027095 2.558510 6.014363 4.931704 4.753951 2.068818 2.361199 7.214891 7.819127 7.647372 7.730992 6.954181 4.778975 6.010649 3.946894 2.541071 1.106255 3.644301 2.185842 2.159414 2.730735 8.019367 7.510815 8.897081 8.692201 6.962087 8.715869 6.028780 7.742687 6.996583 3.000932 0.000000 5.428052 5.544492 5.810291 6.084733 3.790153 6.440744 6.496611 6.425678 6.383817 4.335157 4.562860 5.184671 2.095308 4.470527 2.086984 5.264995 5.064019 5.396689 4.781446 4.981746 3.254562 5.486049 3.796140 3.320122 4.834979 1.093924 5.803329 5.862820 5.360840 6.294962 4.523308 6.115044 6.476040 3.769053 5.528920 3.915078 5.550115 6.543370 5.340368 4.046614 0.000000 5.974452 8.420507 7.509919 6.660878 5.226977 5.399813 2.541477 3.876148 3.041361 2.879584 7.603406 6.197379 6.794864 3.443606 4.654374 8.723862 9.565596 8.906851 9.359729 8.016100 6.602448 7.322238 5.619957 4.439304 2.187387 5.861652 1.105132 2.741691 2.157725 9.431432 9.467564 10.617726 9.829036 8.707016 10.358672 7.276648 8.760921 8.132136 3.873465 2.506081 6.298210 0.000000 5.504815 7.742984 7.203472 5.762801 5.052288 4.981070 3.316791 3.534877 2.491303 3.299072 6.835364 5.100715 6.625801 2.826569 4.758431 8.001070 9.066131 8.497921 9.069946 7.829520 6.081085 6.263143 4.905796 4.033843 2.228317 5.971674 1.103040 2.819367 2.153246 8.541498 9.048925 10.046474 9.364880 8.590027 10.130636 7.231242 8.711777 6.926274 2.782139 3.117809 6.674252 1.787715 0.000000 2.246148 1.629598 2.641855 1.027610 3.033033 3.576752 8.880345 8.199807 5.047434 5.182556 2.842622 3.636562 4.236927 5.454652 5.367627 2.673181 3.930307 2.765492 3.914271 3.049709 3.470919 2.986526 3.849241 4.784446 6.486630 5.097153 6.446177 7.843116 5.374454 3.031189 4.652258 4.552760 3.248739 4.247566 4.836582 3.370306 4.058110 3.175344 5.421264 6.641495 5.938127 7.417774 6.565302 0.000000 2.334151 4.588273 3.489755 3.503130 1.055668 2.782382 5.886602 6.133556 2.930451 1.464751 4.533262 4.438491 3.604179 3.552402 2.999676 5.182838 5.818540 4.744734 5.286686 3.755622 3.663702 4.885351 3.568831 3.115240 3.756550 3.246565 3.628478 5.283774 2.377653 6.079935 5.957270 6.860380 5.669663 4.701914 6.229040 3.019670 4.523430 5.757581 4.179868 3.462722 3.769888 4.273157 4.331855 3.956927 0.000000 8.775571 10.503213 10.280035 9.165847 7.700854 8.551035 0.995312 2.414981 6.223596 5.675751 8.997078 7.341756 8.042604 4.425715 5.619006 10.353172 11.068976 11.102323 11.178452 10.468580 7.883260 8.634340 6.755850 5.477736 3.281342 6.937969 3.811788 1.972359 5.238033 10.998758 10.661549 12.101502 12.132664 10.434382 12.184033 9.578124 11.278352 9.474011 4.745839 3.563241 7.262671 3.426183 4.052662 9.741174 6.861313 0.000000 2.635260 5.719768 4.194403 3.473290 3.059591 1.520269 6.272223 6.603482 1.068587 2.520926 5.982376 5.244665 5.937575 4.417844 5.148882 6.586987 7.608161 6.177324 7.176847 5.231443 5.530906 5.784406 5.016800 4.694995 4.427942 5.720351 3.388814 5.778659 2.043941 7.197036 7.965384 8.518671 6.828435 6.877084 8.113317 4.968119 5.957508 6.339424 4.580640 4.674959 6.366069 3.987921 3.535487 4.412774 2.651224 7.196570 0.000000 C14H18N5O9P 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 0 413.15166099999976 AuxInfo=1/0/N:19,17,27,20,26,22,18,25,16,29,23,24,21,28,15,13,12,14,11,9,10,7,8,4,5,6,3,2,1/E:(24,25)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,21.1,23.1,26.1,29.4/rA:47P4OOOOO1OO1OO1NN2N2NN2CCCCCC3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;;;;;;s2s11;s16;s2;s17s18;s3s18;s11s13;s11s12;s12s21;s14s15s23;s14;s13s15;s25;s7s8s25;s9s10s27;s16;s17;s17;s18;s19;s19;s20;s20;s22;s14;s25;s26;s27;s27;s4;s5;s7;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2756129 0.1213568 0.1004248 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= 23005 NPrTT= 118032 LenC2= 19503 LenP2D= 59580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.37D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 320 320 320 320 320 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1833.78387513115 -1833.59823675305 0.185638378095 -1834.26392629776 -0.665689544709 -1834.19044461765 0.073481680110 -1834.43112769622 -0.240683078572 -1834.49173912491 -0.060611428688 -1834.49455571583 -0.002816590914 -1834.49520368603 -0.000647970200 -1834.49532158260 -0.000117896573 -1834.49532777147 -0.000006188870 -1834.49518849883 0.000139272637 -1834.49519251796 -0.000004019123 -1834.49518934664 0.000003171313 -1834.49519448382 -0.000005137174 -1834.49519459479 -0.000000110973 -1834.49519459910 -0.000000004311 -1834.49519459979 -0.000000000686 -1834.49519459981 -0.000000000025 -1834.49519459981 0.000000000003 -1834.49519460 19 1.826961091501e+03 -1.104225782806e+04 4.013837365818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357868 IEndB= 357868 NGot= 402653184 MDV= 402423847 LenX= 402423847 LenY= 402311850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652376 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= 750000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.49D-14 1.00D-09 XBig12= 5.20D+02 1.30D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.49D-14 1.00D-09 XBig12= 2.62D+02 3.33D+00. 141 vectors produced by pass 2 Test12= 2.49D-14 1.00D-09 XBig12= 1.09D+00 5.83D-02. 141 vectors produced by pass 3 Test12= 2.49D-14 1.00D-09 XBig12= 1.15D-03 2.57D-03. 122 vectors produced by pass 4 Test12= 2.49D-14 1.00D-09 XBig12= 2.49D-07 3.73D-05. 22 vectors produced by pass 5 Test12= 2.49D-14 1.00D-09 XBig12= 3.50D-11 4.65D-07. 3 vectors produced by pass 6 Test12= 2.49D-14 1.00D-09 XBig12= 7.26D-15 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 711 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.247 18.328 186.779 4.010 -1.838 200.385 529.395 49.483 323.797 10.838 1.380 459.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13627.900S Sat Jul 1 08:51:09 2017 -76.53678 -18.82827 -18.81754 -18.80712 -18.80685 -18.78646 -18.78600 -18.78344 -18.78156 -18.76554 -14.08171 -14.04249 -14.01770 -14.01206 -14.00526 -10.05907 -10.05509 -10.03524 -10.00224 -9.99019 -9.98830 -9.98370 -9.97944 -9.97376 -9.97026 -9.94720 -9.93893 -9.93833 -9.92970 -6.50483 -4.72140 -4.72107 -4.72076 -1.03524 -1.02778 -1.00135 -0.98788 -0.96099 -0.95652 -0.94710 -0.93725 -0.92818 -0.91614 -0.89516 -0.88260 -0.84474 -0.81122 -0.75162 -0.74868 -0.73065 -0.70906 -0.66737 -0.65624 -0.62135 -0.60959 -0.59528 -0.58175 -0.57721 -0.56758 -0.55425 -0.55160 -0.52878 -0.51278 -0.49848 -0.49318 -0.48616 -0.48559 -0.47107 -0.45889 -0.45299 -0.44755 -0.44324 -0.43895 -0.43232 -0.42683 -0.42211 -0.41592 -0.41097 -0.40877 -0.40547 -0.39984 -0.39353 -0.38452 -0.37694 -0.37499 -0.36638 -0.35904 -0.35694 -0.35373 -0.34911 -0.34121 -0.33090 -0.32400 -0.32240 -0.31174 -0.31008 -0.29457 -0.29395 -0.28806 -0.28546 -0.27691 -0.27019 -0.26594 -0.26076 -0.25763 -0.25627 -0.25130 -0.25067 -0.24677 -0.24091 -0.21290 -0.20475 -0.08332 -0.07477 -0.06498 -0.05903 -0.05146 -0.02734 0.00295 0.01928 0.02231 0.04166 0.04681 0.05248 0.05808 0.06158 0.06463 0.07858 0.08388 0.08974 0.09454 0.09544 0.10047 0.10412 0.11269 0.11661 0.12401 0.12547 0.12799 0.13092 0.13474 0.13834 0.14723 0.15473 0.15741 0.16578 0.17123 0.17739 0.18117 0.18294 0.19546 0.19893 0.20523 0.21092 0.21308 0.21794 0.22364 0.22549 0.23425 0.24133 0.24440 0.25045 0.25963 0.26164 0.26695 0.27238 0.27557 0.27836 0.28861 0.29046 0.30038 0.30360 0.30982 0.31575 0.31795 0.31841 0.32643 0.33190 0.33927 0.34278 0.35301 0.35933 0.36286 0.36659 0.37149 0.37583 0.37958 0.38777 0.39090 0.40041 0.40377 0.40630 0.41323 0.41505 0.42905 0.44008 0.44147 0.44817 0.45219 0.45517 0.46089 0.47229 0.47616 0.48404 0.49930 0.51174 0.51264 0.51826 0.52376 0.53469 0.54851 0.56271 0.57438 0.57695 0.58863 0.59504 0.60149 0.60627 0.61840 0.63516 0.64103 0.65273 0.65901 0.66780 0.67031 0.68740 0.69539 0.69860 0.71574 0.72720 0.73289 0.73785 0.75327 0.75958 0.77721 0.79182 0.80424 0.80514 0.81388 0.82268 0.83058 0.83279 0.84559 0.84644 0.86148 0.87066 0.87999 0.88639 0.89710 0.90226 0.92078 0.92484 0.93312 0.94763 0.96041 0.96567 0.97358 0.97925 0.99079 0.99827 1.00514 1.01344 1.03119 1.04093 1.04976 1.06157 1.06205 1.07457 1.08522 1.10169 1.10790 1.12552 1.12826 1.14301 1.15147 1.16200 1.18882 1.18978 1.20429 1.21282 1.23365 1.25720 1.27330 1.30373 1.31540 1.35825 1.42622 1.45318 1.46968 1.48631 1.50513 1.54215 1.56201 1.58143 1.58687 1.59314 1.67671 1.71281 1.72036 1.77169 1.80053 4.61125 4.61875 4.73152 6.15630 22.33216 22.36545 22.40200 22.43772 22.45708 22.49066 22.49454 22.56562 22.57686 22.58717 22.59783 22.62358 22.63798 22.72263 31.47792 31.50103 31.52943 31.57262 31.58054 41.43580 41.43731 41.44523 41.46696 41.49900 41.50916 41.52676 41.53985 41.56625 166.49961 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 P O O O O O O O O O N N N N N 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 1.429706 -0.389861 -0.492335 -0.651260 -0.737077 -0.683848 -0.416756 -0.205748 -0.373325 -0.342791 -0.182565 -0.063604 -0.063881 -0.396474 -0.071195 0.001716 -0.478388 0.032631 -0.481556 -0.337864 0.176791 -0.213991 -0.104834 0.231118 -0.143859 -0.369891 -0.490759 0.150508 0.253970 0.235959 0.274096 0.237245 0.241644 0.268412 0.246277 0.279976 0.235941 0.272901 0.339909 0.329477 0.244314 0.280923 0.253044 0.431386 0.434146 0.389397 0.420378 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 28 29 P O O O O O O O O O N N N N N C C C C C C C C C C C C C C 1.429706 -0.389861 -0.492335 -0.219875 -0.302931 -0.683848 -0.027359 -0.205748 0.047054 -0.342791 -0.182565 -0.063604 -0.063881 -0.056564 -0.071195 0.237675 0.032953 0.274275 0.033133 0.178052 0.176791 0.058910 -0.104834 0.231118 0.185617 -0.125578 0.043207 0.150508 0.253970 0.00000 -1.45120586e+00 -1.55608792e+00 -6.78925400e-01 3.09247394e+02 1.83282226e+01 1.86778870e+02 4.01020859e+00 -1.83783512e+00 2.00385219e+02 -10.7022 -7.9833 -0.0003 0.0009 0.0010 3.9036 17.8329 32.1152 37.3942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1319 31.9230 37.3376 52.1203 58.9509 68.9637 91.8039 95.9551 103.2090 111.1411 132.6485 143.2524 152.0784 156.9174 172.4361 185.1648 190.5151 223.9107 232.6210 241.0964 253.3455 271.3748 299.3929 304.4866 319.8844 331.8986 355.6764 369.4088 374.5168 395.0637 407.2699 432.1178 450.1397 465.8497 484.4984 502.8897 527.6676 556.5494 561.9105 587.7299 594.8722 603.3426 606.5051 621.8000 637.6267 647.1518 663.0988 666.9323 691.7616 700.8140 731.6912 742.2236 749.8797 774.9428 788.5899 814.8633 824.5452 833.7757 847.2998 856.3372 872.9035 879.1824 888.1669 913.8010 928.5995 936.2197 938.6262 953.1727 964.7781 985.1222 998.8164 1023.4894 1029.8838 1040.9673 1044.7844 1076.5116 1097.0481 1113.0757 1116.4930 1126.9747 1149.3450 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