Gaussian 09 GINC-KIMIK2123 CBGUSER 000053003 EM64L-G09RevD.01 18-May-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 304.21489999999983 0 1 AuxInfo=1/0/N:16,17,11,12,24,22,23,20,21,19,15,14,6,13,18,9,10,7,8,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:44OO1O1NNCC3C3C3C3CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s1s6;s7;s8;s1s9;s4;s4;s8;s9;s10;s11;s12;s5s14;s15s18;s13;s13;s20;s21;s22s23;s6;s6;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12574.inp" -scrdir="/scratch/" chk=000053003.chk nprocshared=8 mem=31GB #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 000053003 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 7 10 5 5 6 11 12 18 7 25 26 8 9 13 10 14 15 16 27 28 17 29 30 20 21 18 31 19 32 33 34 35 36 37 38 19 39 22 40 23 41 24 42 24 43 44 1.3586 1.3629 1.2544 1.2544 1.4719 1.4591 1.4593 1.4207 1.4721 1.0946 1.0987 1.3758 1.4199 1.4338 1.3911 1.4058 1.3938 1.5193 1.0974 1.0948 1.5193 1.0972 1.0948 1.3959 1.3959 1.4017 1.086 1.398 1.0835 1.0955 1.0943 1.0961 1.0956 1.0943 1.0961 1.3972 1.0882 1.3948 1.0875 1.3949 1.0875 1.3947 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 11 2 2 3 4 4 4 7 7 25 1 1 6 7 7 9 8 8 10 1 1 9 4 4 4 16 16 27 4 4 4 17 17 29 8 8 20 9 9 18 10 10 19 11 11 11 33 33 34 12 12 12 36 36 37 5 5 14 15 15 18 13 13 22 13 13 23 20 20 24 21 21 24 22 22 23 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 11 12 12 3 18 18 7 25 26 25 26 26 6 8 8 9 13 13 10 14 14 9 15 15 16 27 28 27 28 28 17 29 30 29 30 30 20 21 21 18 31 31 19 32 32 33 34 35 34 35 35 36 37 38 37 38 38 14 19 19 18 39 39 22 40 40 23 41 41 24 42 42 24 43 43 23 44 44 106.8641 110.1129 110.103 110.8297 122.0928 118.9504 118.9568 112.2585 111.2528 110.7646 106.3307 109.6985 106.2745 115.6422 110.7541 133.6037 106.3723 123.3933 130.2345 105.768 135.6921 118.5399 110.2416 125.6548 124.1036 111.1866 112.177 110.7943 109.4852 105.1741 107.7331 111.1829 112.126 110.7838 109.7842 105.2208 107.453 120.0731 120.0679 119.859 118.6674 119.0833 122.2493 116.3919 121.8987 121.7094 111.8526 112.5309 109.477 109.1106 107.1998 106.3894 111.8751 112.5833 109.4915 109.0501 107.2238 106.3315 119.3876 119.5623 121.05 121.2472 117.1708 121.582 120.0706 120.8825 119.0469 120.0621 120.8817 119.0562 120.0047 120.0061 119.9891 120.0049 120.004 119.9911 119.9986 120.0025 119.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 2 2 3 3 4 4 25 25 26 26 1 1 6 6 7 7 13 13 7 7 9 9 8 8 14 14 8 8 10 10 1 1 9 9 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 8 8 21 21 8 8 20 20 9 9 31 31 10 10 32 32 5 5 14 14 13 13 40 40 13 13 41 41 20 20 42 42 21 21 43 43 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 10 10 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 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 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 8 9 15 7 25 26 7 25 26 16 27 28 16 27 28 17 29 30 17 29 30 14 19 14 19 1 8 1 8 1 8 9 13 9 13 10 14 10 14 20 21 20 21 1 15 1 15 18 31 18 31 19 32 19 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 22 40 22 40 23 41 23 41 5 19 5 19 18 39 18 39 15 39 15 39 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 44 179.9619 0.021 -0.0031 179.9928 -60.0042 -179.0281 62.9995 177.4969 58.4729 -59.4994 179.998 -57.0236 63.4159 -57.9323 65.046 -174.5144 -60.0028 63.3251 -176.6341 177.9217 -58.7504 61.2905 179.9727 0.0092 -0.0561 179.9805 90.0717 -90.0046 -148.0541 31.8696 -33.5301 146.3936 -0.03 179.9973 -179.9564 0.0709 0.0267 -179.9799 179.9968 -0.0098 -90.0359 89.9635 89.9985 -90.0021 -0.0149 179.9891 179.9903 -0.0057 -179.995 0.0187 -0.0021 -179.9885 -179.9943 0.0017 0.0011 179.997 -47.8444 75.403 -166.5148 -172.356 -49.1086 68.9737 72.1308 -164.6219 -46.5396 -46.6956 76.5286 -165.4192 -171.3536 -48.1294 69.9228 73.2933 -163.4825 -45.4303 -179.985 0.0074 0.0155 -179.992 179.9898 -0.045 -0.0108 179.9545 -179.9484 0.0145 0.0375 -179.9997 0.0115 179.989 -179.9845 -0.007 179.9432 -0.0333 -0.0196 -179.9961 -0.0104 -179.9981 179.997 0.0093 0.0009 179.9755 -179.965 0.0097 0.0005 -179.9829 179.9882 0.0049 0.0043 179.9876 -179.9704 0.0129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14610 LenP2D= 45800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.48D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00124 0.00199 0.00403 0.00580 0.00620 0.00757 0.01377 0.01610 0.01816 0.01902 0.01909 0.02012 0.02038 0.02084 0.02109 0.02123 0.02136 0.02139 0.02143 0.02151 0.02158 0.02162 0.02167 0.02178 0.02427 0.02609 0.02733 0.02893 0.03798 0.04313 0.04457 0.05369 0.05466 0.05526 0.05594 0.05674 0.05805 0.05998 0.06625 0.08050 0.09469 0.09646 0.10390 0.12061 0.12977 0.13312 0.14198 0.14402 0.15476 0.15688 0.15880 0.15937 0.15971 0.15982 0.16000 0.16004 0.16021 0.16063 0.16165 0.16238 0.17279 0.18181 0.19455 0.21235 0.22022 0.22054 0.22456 0.22725 0.23390 0.23646 0.24546 0.24990 0.25042 0.25107 0.25481 0.25762 0.27226 0.29327 0.29980 0.30898 0.31275 0.32916 0.33392 0.33929 0.34056 0.34107 0.34152 0.34185 0.34331 0.34358 0.34494 0.34527 0.34692 0.35022 0.35161 0.35222 0.35260 0.35266 0.35334 0.35540 0.35567 0.35927 0.37016 0.37430 0.39336 0.39673 0.40589 0.41261 0.41909 0.42257 0.42499 0.44152 0.44338 0.45608 0.45760 0.46186 0.46308 0.46382 0.46569 0.46851 0.48645 0.49610 0.51197 0.74572 0.81616 RFO step: Lambda=-7.59858755D-09. 1 2 0.00086607 0.00000030 0.00000016 0.00000001 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 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 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 2.71269 2.64074 2.44244 2.44246 2.83137 2.82361 2.82164 2.80144 2.83012 2.08669 2.11327 2.62918 2.77105 2.79342 2.69871 2.66816 2.65250 2.90973 2.11643 2.08665 2.91206 2.11924 2.08529 2.69017 2.69061 2.66579 2.06348 2.65835 2.06499 2.08696 2.08687 2.08877 2.08687 2.08693 2.08860 2.68886 2.06419 2.66571 2.07026 2.66676 2.07577 2.67300 2.07036 2.67292 2.07132 2.07050 1.85524 1.95035 1.93182 1.95477 2.15977 2.06095 2.06246 1.99387 1.87456 1.94728 1.88255 1.88173 1.87979 2.00790 1.93465 2.33899 1.85392 2.21094 2.21831 1.86322 2.35095 2.06843 1.91767 2.19479 2.17063 1.97702 1.93842 1.87271 1.91971 1.89125 1.85976 1.99153 1.93481 1.86813 1.91128 1.88968 1.86299 2.10413 2.10697 2.07208 2.04648 2.14909 2.08744 2.03846 2.11886 2.12586 1.92315 1.96978 1.91521 1.89069 1.89108 1.87168 1.92994 1.96990 1.91319 1.88923 1.88910 1.86988 2.06361 2.06278 2.15680 2.08531 2.12236 2.07549 2.10621 2.09312 2.08323 2.10037 2.07668 2.10607 2.09853 2.08863 2.09602 2.10383 2.08651 2.09278 2.08532 2.09758 2.10029 3.09645 0.00769 -0.00088 3.12675 -1.01782 -3.10492 1.12200 3.07373 0.98663 -1.06963 2.90983 -1.20277 0.82337 -1.19444 0.97615 3.00229 -1.12373 1.04385 3.06929 2.97032 -1.14529 0.88015 3.13023 -0.00847 -0.01306 3.13143 1.76938 -1.44089 -2.43120 0.64171 -0.40574 2.66717 -0.01109 3.12391 -3.08610 0.04890 0.01018 -3.09264 -3.12478 0.05559 -2.52076 0.61983 0.61289 -2.52970 -0.00573 -3.13359 3.10450 -0.02336 3.12111 -0.00072 0.02177 -3.10006 -3.11832 0.01950 0.00736 -3.13800 -0.91645 1.19959 -2.99735 -3.09717 -0.98113 1.10511 1.15936 -3.00779 -0.92155 -0.89871 1.22042 -2.98011 -3.07885 -0.95971 1.12294 1.17929 -2.98477 -0.90211 -3.13860 0.04142 0.00397 -3.09919 -3.14136 0.01289 -0.00075 -3.12968 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0.00006 0.00028 0.00035 0.00000 0.00009 0.00003 0.00013 0.00001 -0.00009 -0.00006 -0.00016 0.00002 -0.00006 0.00002 0.00002 -0.00001 -0.00002 -0.00010 -0.00010 -0.00001 0.00003 -0.00002 0.00008 -0.00007 0.00009 0.00003 0.00000 0.00000 0.00005 -0.00004 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00004 0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00007 -0.00010 -0.00002 -0.00006 0.00003 0.00003 -0.00001 0.00004 -0.00009 0.00001 0.00007 -0.00002 -0.00009 0.00002 0.00009 -0.00004 0.00017 -0.00013 0.00002 -0.00009 0.00006 0.00003 0.00003 -0.00006 -0.00006 0.00001 0.00001 0.00001 0.00005 -0.00001 -0.00002 0.00002 0.00000 0.00008 -0.00006 -0.00003 -0.00014 0.00013 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00006 -0.00001 0.00004 -0.00001 -0.00006 0.00001 0.00020 -0.00008 -0.00010 0.00007 -0.00010 0.00003 -0.00001 -0.00002 0.00003 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0.00000 -0.00001 0.00006 0.00004 -0.00004 -0.00005 -0.00013 2.71271 2.64067 2.44246 2.44248 2.83136 2.82358 2.82155 2.80133 2.83011 2.08672 2.11325 2.62926 2.77098 2.79350 2.69875 2.66816 2.65250 2.90979 2.11639 2.08667 2.91209 2.11922 2.08529 2.69018 2.69062 2.66581 2.06348 2.65835 2.06500 2.08697 2.08689 2.08878 2.08690 2.08700 2.08859 2.68886 2.06420 2.66571 2.07026 2.66679 2.07580 2.67300 2.07036 2.67290 2.07133 2.07051 1.85521 1.95042 1.93171 1.95475 2.15971 2.06099 2.06249 1.99386 1.87460 1.94719 1.88256 1.88181 1.87977 2.00781 1.93468 2.33907 1.85388 2.21111 2.21817 1.86325 2.35086 2.06849 1.91770 2.19482 2.17058 1.97696 1.93842 1.87272 1.91971 1.89130 1.85976 1.99151 1.93482 1.86813 1.91136 1.88962 1.86297 2.10399 2.10710 2.07209 2.04645 2.14911 2.08746 2.03847 2.11888 2.12583 1.92312 1.96984 1.91520 1.89073 1.89107 1.87163 1.92995 1.97009 1.91310 1.88913 1.88917 1.86978 2.06364 2.06277 2.15678 2.08534 2.12240 2.07542 2.10620 2.09311 2.08324 2.10035 2.07665 2.10612 2.09852 2.08862 2.09603 2.10384 2.08653 2.09275 2.08534 2.09758 2.10027 3.09657 0.00748 -0.00075 3.12679 -1.01744 -3.10458 1.12240 3.07416 0.98703 -1.06918 2.91008 -1.20255 0.82359 -1.19429 0.97627 3.00241 -1.12333 1.04435 3.06977 2.97071 -1.14479 0.88063 3.13001 -0.00868 -0.01288 3.13161 1.76975 -1.44010 -2.43079 0.64255 -0.40530 2.66803 -0.01089 3.12374 -3.08632 0.04831 0.01007 -3.09259 -3.12452 0.05601 -2.52033 0.62032 0.61288 -2.52966 -0.00575 -3.13352 3.10435 -0.02342 3.12098 -0.00090 0.02182 -3.10006 -3.11818 0.01961 0.00740 -3.13800 -0.91645 1.19967 -2.99731 -3.09714 -0.98102 1.10518 1.15936 -3.00771 -0.92150 -0.89885 1.22030 -2.98028 -3.07905 -0.95991 1.12270 1.17910 -2.98494 -0.90233 -3.13854 0.04143 0.00398 -3.09923 -3.14146 0.01253 -0.00080 -3.12999 3.13811 -0.00655 -0.02247 3.11606 0.00886 -3.14021 -3.12891 0.00520 3.12911 -0.00521 -0.00942 3.13945 -0.00111 -3.13772 3.10232 -0.03430 -0.00529 -3.13459 3.12370 -0.00561 -0.00496 3.13686 3.13163 -0.00972 0.00816 -3.13366 3.13742 -0.00441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.003598 0.000866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.300869e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 7 10 5 5 6 11 12 18 7 25 26 8 9 13 10 14 15 16 27 28 17 29 30 20 21 18 31 19 32 33 34 35 36 37 38 19 39 22 40 23 41 24 42 24 43 44 1.4355 1.3974 1.2925 1.2925 1.4983 1.4942 1.4931 1.4825 1.4976 1.1042 1.1183 1.3913 1.4664 1.4782 1.4281 1.4119 1.4036 1.5398 1.12 1.1042 1.541 1.1215 1.1035 1.4236 1.4238 1.4107 1.0919 1.4067 1.0927 1.1044 1.1043 1.1053 1.1043 1.1044 1.1052 1.4229 1.0923 1.4106 1.0955 1.4112 1.0985 1.4145 1.0956 1.4144 1.0961 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 6 11 2 2 3 4 4 4 7 7 25 1 1 6 7 7 9 8 8 10 1 1 9 4 4 4 16 16 27 4 4 4 17 17 29 8 8 20 9 9 18 10 10 19 11 11 11 33 33 34 12 12 12 36 36 37 5 5 14 15 15 18 13 13 22 13 13 23 20 20 24 21 21 24 22 22 23 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 11 12 12 3 18 18 7 25 26 25 26 26 6 8 8 9 13 13 10 14 14 9 15 15 16 27 28 27 28 28 17 29 30 29 30 30 20 21 21 18 31 31 19 32 32 33 34 35 34 35 35 36 37 38 37 38 38 14 19 19 18 39 39 22 40 40 23 41 41 24 42 42 24 43 43 23 44 44 106.2974 111.7468 110.6848 112.0003 123.7458 118.0839 118.1703 114.2402 107.4043 111.5709 107.8624 107.8154 107.7042 115.0443 110.8475 134.014 106.2218 126.6774 127.0995 106.7549 134.6994 118.5123 109.8745 125.7522 124.3682 113.2749 111.063 107.2984 109.9912 108.3606 106.5566 114.1065 110.8562 107.036 109.5085 108.2708 106.7417 120.558 120.7205 118.7215 117.2548 123.134 119.6017 116.7951 121.4019 121.8026 110.1882 112.8599 109.7335 108.3287 108.3509 107.2394 110.5776 112.8669 109.6176 108.2447 108.2376 107.1363 118.236 118.1884 123.5754 119.4794 121.6024 118.9168 120.6767 119.9267 119.3604 120.3424 118.9849 120.6686 120.2367 119.6695 120.0932 120.5408 119.5482 119.9073 119.4802 120.1823 120.3375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 7 7 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 2 2 3 3 4 4 25 25 26 26 1 1 6 6 7 7 13 13 7 7 9 9 8 8 14 14 8 8 10 10 1 1 9 9 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 8 8 21 21 8 8 20 20 9 9 31 31 10 10 32 32 5 5 14 14 13 13 40 40 13 13 41 41 20 20 42 42 21 21 43 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 10 10 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 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 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 8 9 15 7 25 26 7 25 26 16 27 28 16 27 28 17 29 30 17 29 30 14 19 14 19 1 8 1 8 1 8 9 13 9 13 10 14 10 14 20 21 20 21 1 15 1 15 18 31 18 31 19 32 19 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 22 40 22 40 23 41 23 41 5 19 5 19 18 39 18 39 15 39 15 39 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 177.4133 0.4407 -0.0504 179.1493 -58.3168 -177.899 64.2859 176.112 56.5298 -61.2853 166.721 -68.9135 47.1759 -68.4362 55.9293 172.0186 -64.3847 59.8083 175.8575 170.1868 -65.6202 50.4289 179.3487 -0.4852 -0.7483 179.4178 101.3783 -82.557 -139.2974 36.7674 -23.2471 152.8177 -0.6355 178.9867 -176.8207 2.8015 0.5834 -177.195 -179.0367 3.1849 -144.4291 35.5136 35.1161 -144.9412 -0.3285 -179.5416 177.8746 -1.3385 178.8265 -0.0415 1.2476 -177.6205 -178.6666 1.1174 0.4216 -179.7944 -52.5087 68.7316 -171.7356 -177.4547 -56.2144 63.3184 66.4262 -172.3335 -52.8007 -51.4925 69.9248 -170.7477 -176.4049 -54.9876 64.34 67.5682 -171.0146 -51.687 -179.8286 2.3734 0.2276 -177.5704 -179.9868 0.7388 -0.043 -179.3175 179.8016 -0.3741 -1.2886 178.5356 0.508 -179.9194 -179.2751 0.2975 179.2848 -0.2993 -0.5395 179.8763 -0.0664 -179.778 177.7439 -1.9676 -0.3042 -179.6051 178.9579 -0.343 -0.2801 179.7291 179.4302 -0.5606 0.4656 -179.5436 179.764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.21489999999983 AuxInfo=1/0/N:16,17,11,12,24,22,23,20,21,19,15,14,6,13,18,9,10,7,8,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:44OO1O1NNCC3C3C3C3CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s1s6;s7;s8;s1s9;s4;s4;s8;s9;s10;s11;s12;s5s14;s15s18;s13;s13;s20;s21;s22s23;s6;s6;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.248052 0.000000 6.194160 2.195251 0.000000 3.195568 8.975666 8.455323 0.000000 5.516517 1.254409 1.254415 8.070022 0.000000 2.396623 8.315660 7.795713 1.471931 7.396545 0.000000 1.358628 6.849968 6.353322 2.444383 5.925040 1.472056 0.000000 2.250165 6.105825 5.263047 3.423350 5.039793 2.617831 1.375751 0.000000 2.259291 4.720378 4.122910 4.468123 3.714625 3.699639 2.238304 1.419885 0.000000 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3.315031 2.179353 5.070856 6.118712 3.872908 3.348903 6.337369 6.804266 3.442594 1.098451 3.926080 2.186184 3.451909 2.627516 3.843612 4.375840 3.409790 4.286521 3.709705 5.111718 6.778598 3.315289 4.422539 4.764304 2.716043 3.625956 4.353361 7.878133 4.351532 0.000000 6.950405 7.967536 5.960620 7.128524 6.704179 6.561267 5.899664 4.691205 5.227796 6.588712 8.088489 7.994496 3.451759 5.072341 7.628658 8.743804 7.453732 6.334257 7.503842 2.172602 3.923278 1.095586 3.438608 2.180632 6.003945 7.473368 8.967371 7.687776 8.793134 8.599065 4.269136 8.642468 8.080256 9.418582 9.452018 6.725356 7.144186 8.362426 8.441990 2.490304 5.021642 0.000000 6.585604 10.134680 8.522520 4.658810 8.884064 5.002099 5.191599 4.692635 5.972671 6.954880 5.735575 5.034111 3.449158 6.611493 8.302435 5.857011 4.381828 7.995667 8.760171 3.917047 2.172214 3.437854 1.096097 2.179017 4.485662 6.068694 6.722362 5.864224 6.090522 5.229955 6.257646 9.082088 5.059636 6.170773 6.779949 3.327498 4.665982 5.064019 9.833715 5.012023 2.512047 4.346492 0.000000 7.670953 9.860621 7.905646 6.660312 8.568270 6.555175 6.355880 5.423090 6.412018 7.674588 7.745086 7.207927 3.944887 6.618236 8.913816 8.069463 6.443977 8.000046 9.048044 3.442413 3.446594 2.181651 2.183271 1.095661 5.903910 7.586941 8.716444 7.631429 8.170185 7.587678 5.938191 9.850235 7.266595 8.529213 8.908696 5.488065 6.394925 7.162141 10.071196 4.340313 4.358225 2.514692 2.514377 0.000000 0.3372800 0.1464295 0.1113663 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= 267 267 267 267 267 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14523 LenP2D= 45336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.99D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 267 267 267 267 267 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1069.16801519888 -1069.26351306497 -0.095497866092 -1067.22411048800 2.039402576968 -1069.47799331132 -2.253882823314 -1068.09485674320 1.383136568116 -1069.59438159148 -1.499524848284 -1069.58709666949 0.007284921998 -1069.57540111809 0.011695551400 -1069.67797203013 -0.102570912047 -1069.68179128754 -0.003819257410 -1069.68221802623 -0.000426738683 -1069.68228032284 -0.000062296617 -1069.68228549247 -0.000005169631 -1069.68215257399 0.000132918481 -1069.68215211210 0.000000461897 -1069.68215317250 -0.000001060403 -1069.68215316534 0.000000007159 -1069.68215342382 -0.000000258479 -1069.68215357560 -0.000000151778 -1069.68215357645 -0.000000000851 -1069.68215357651 -0.000000000064 -1069.68215357655 -0.000000000033 -1069.68215358 22 1.066412343393e+03 -6.503889051935e+03 2.362265068799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189108. IVT= 257758 IEndB= 257758 NGot= 4160749568 MDV= 3386654341 LenX= 3386654341 LenY= 3386575500 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.63249856e+00 -6.33333136e-01 -5.51685532e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008294054 -0.045236005 -0.011963465 0.039084331 -0.035187869 -0.002468443 -0.003602625 0.050944550 0.011768741 0.003337340 0.004713087 0.001852693 -0.000218646 0.000795707 0.000086076 -0.000856988 0.012823024 -0.002361660 -0.018352743 0.020165864 0.000311494 -0.013829119 -0.009294054 -0.004840154 0.021655419 0.013152511 0.006817591 0.022050256 -0.027754878 -0.003414568 0.003064757 -0.002040790 0.021120704 -0.011734585 0.016534816 0.005422597 0.000749872 0.010805128 0.003099834 -0.007327222 0.012532910 0.001796000 0.000113974 0.001803058 0.000436566 -0.002826043 -0.010866642 0.007159963 -0.010622340 0.004554122 -0.007414473 -0.030937332 0.000272642 -0.004699734 0.005342115 -0.028193547 -0.005939459 0.001149843 0.005547224 -0.011607288 -0.002423275 -0.000453069 0.013294834 -0.001285123 0.007575722 -0.008506120 -0.003403127 0.002637576 0.009809303 -0.005258771 0.012182067 0.002036136 -0.005881908 0.004606626 0.001909059 0.001117270 -0.009987252 -0.009889790 0.000934854 -0.009837227 -0.010426712 0.006800428 0.003939816 -0.004625612 -0.002476400 -0.011841366 -0.009667159 0.002861844 -0.005061136 0.006292807 0.005285597 0.004424784 0.001948466 -0.000447549 -0.005903225 -0.001559706 -0.000722711 0.005703363 0.001789180 -0.006407551 -0.001317192 0.000419392 0.003171104 -0.005145183 0.003180265 0.003802287 0.002811028 0.003673372 0.001816800 0.003368235 -0.005849400 -0.006841151 0.000093445 -0.000555481 0.006037278 0.003244833 0.001730124 0.002858895 -0.003718258 -0.004224200 0.001015421 -0.005399602 0.001976978 -0.000423045 0.004275471 -0.004958331 -0.002141327 0.001540182 0.005982456 -0.002524156 0.006189504 0.001057125 0.050944550 0.011239052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1069.71816431501 -1069.71817297336 -0.000008658355 -1069.71817296615 0.000000007208 -1069.71817298533 -0.000000019175 -1069.71817298811 -0.000000002779 -1069.71817298886 -0.000000000749 -1069.71817298896 -0.000000000102 -1069.71817298893 0.000000000028 -1069.71817298894 -0.000000000012 -1069.71817299 9 1.064537339441e+03 -6.437877229466e+03 2.330450059980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189108. IVT= 257758 IEndB= 257758 NGot= 4160749568 MDV= 3386654341 LenX= 3386654341 LenY= 3386575500 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.846722 -18.796224 -18.795931 -14.207568 -14.005041 -9.989487 -9.982652 -9.975653 -9.945961 -9.945837 -9.942579 -9.941313 -9.940048 -9.938886 -9.930834 -9.929346 -9.925680 -9.914376 -9.913750 -9.913442 -9.912351 -9.906570 -9.894560 -9.890409 -1.105232 -1.036346 -0.949520 -0.850300 -0.821157 -0.791377 -0.758899 -0.744433 -0.712197 -0.696095 -0.691867 -0.680913 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2.117443 3.053091 2.550660 2.032008 2.031164 2.579392 2.791538 2.581379 2.397981 2.225522 2.420258 2.573287 2.346039 2.326284 2.408699 2.429526 2.489238 2.432034 2.649038 2.514234 2.364439 2.580978 2.551884 2.930561 2.911906 2.795888 2.820621 2.768779 2.862264 2.896928 2.853898 2.971563 2.874619 2.792042 2.959202 2.669951 2.820964 2.760157 2.794313 2.679702 2.816886 2.824219 2.743748 2.734387 2.673994 2.686602 2.852177 2.948858 2.832847 2.709505 2.696117 2.801394 2.888103 2.729315 2.886959 2.902573 3.134937 2.809042 2.771714 3.076688 3.673608 2.985227 2.984320 3.301084 4.558577 3.820827 5.363119 5.472516 57.407387 57.405574 57.409973 57.405345 57.412727 57.405553 57.410409 57.409251 57.405335 57.404031 57.380033 57.383901 57.394689 57.397058 57.397296 57.400937 57.391958 57.380951 57.387925 80.066581 80.071516 105.851797 105.841027 105.838086 1.064537339441D+03 PT21892.100S 2017-05-18T03:16:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.205438 -0.204955 -0.201477 -0.043588 0.021467 -0.502894 0.223055 0.044631 0.209668 0.176244 -0.323517 -0.323517 0.320117 -0.581357 -0.342884 -0.743604 -0.746966 0.409239 -0.396452 -0.421111 -0.405580 -0.227240 -0.230489 -0.250237 0.250084 0.213101 0.188261 0.230609 0.180329 0.241151 0.308441 0.266022 0.233451 0.223647 0.221408 0.242682 0.222217 0.225037 0.290839 0.251426 0.250106 0.235103 0.235828 0.237149 0.00000 -9.98949 -9.98265 -9.97565 -9.94596 -9.94584 -9.94258 -9.94131 -9.94005 -9.93889 -9.93083 -9.92935 -9.92568 -9.91438 -9.91375 -9.91344 -9.91235 -9.90657 -9.89456 -9.89041 -1.10523 -1.03635 -0.94952 -0.85030 -0.82116 -0.79138 -0.75890 -0.74443 -0.71220 -0.69609 -0.69187 -0.68091 -0.66682 -0.65072 -0.62448 -0.58163 -0.57037 -0.56776 -0.55838 -0.53643 -0.53423 -0.51335 -0.49174 -0.48153 -0.46491 -0.46396 -0.45573 -0.44262 -0.43963 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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13240 0.85922 0.95562 0.90953 1.00473 1.17903 1.23255 0.18748 0.34423 0.44728 1.13276 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0.27526 0.50909 0.27254 0.50896 0.26102 0.51342 0.26580 0.50910 0.27027 0.50596 0.20352 0.51704 0.23838 0.50620 0.19061 0.51580 0.25272 0.51610 0.25613 0.51575 0.25311 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 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.252064 -0.211328 -0.210032 -0.116108 0.017475 -0.488362 0.214634 0.093547 0.195762 0.147740 -0.309712 -0.299074 0.307981 -0.521057 -0.333792 -0.697391 -0.706856 0.381786 -0.375354 -0.405410 -0.405921 -0.251266 -0.250913 -0.244288 0.245451 0.224185 0.184029 0.236045 0.177963 0.220401 0.309170 0.263250 0.229343 0.211696 0.218371 0.230023 0.220781 0.220624 0.290516 0.244586 0.303188 0.231474 0.227763 0.231141 0.00000 -2.62988944e+00 -8.08000863e-01 -4.19470253e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6845 -2.0537 -1.0662 7.0737 -162.4290 -129.3221 -142.0146 -6.0312 -5.6386 -0.4837 -17.8404 15.2664 2.5740 -6.0312 -5.6386 -0.4837 -232.6824 44.5958 16.1488 10.2359 -47.1789 -12.4739 19.3628 -1.1787 4.0872 -8.2299 -9548.7947 -3299.5196 -777.2903 -272.5524 97.7636 -265.6804 -5.9753 243.4389 -36.8062 -1933.0536 -1486.7328 -745.8150 10.7053 -10.1774 -37.8559 0 -1069.718173 2.427E-9 4.203E-6 -13.2639097,11.3502119,1.9136978,-4.4840525,-4.1921423,-0.3596314 C01 [X(C19H20N2O3)] -2.6298894 -0.8080009 -0.4194703 @ 0.000002450 0.000001173 0.000008487 0.000004086 -0.000001960 0.000003240 -0.000000151 0.000004453 0.000005562 -0.000006812 -0.000007083 0.000000076 -0.000003723 0.000000224 -0.000016492 -0.000005644 -0.000002841 -0.000002996 0.000001789 -0.000003850 -0.000010051 0.000017249 0.000004017 0.000011944 -0.000006402 0.000002799 -0.000006505 -0.000004480 -0.000007859 -0.000010968 0.000001506 0.000002102 -0.000002756 0.000007963 -0.000002164 0.000004214 -0.000005649 0.000003142 0.000000960 -0.000006044 0.000005187 0.000005814 -0.000000643 0.000005635 0.000000179 -0.000002652 -0.000000772 0.000001486 0.000001066 -0.000004773 0.000008036 0.000001605 0.000000427 0.000002177 -0.000001666 -0.000001942 -0.000002760 0.000002753 -0.000002222 0.000002468 -0.000000183 0.000004034 0.000004296 -0.000003819 0.000001496 0.000000593 -0.000000175 0.000000453 -0.000003094 0.000000789 -0.000000817 0.000003781 -0.000001548 0.000002394 -0.000002090 -0.000002703 0.000001333 0.000001700 0.000001635 -0.000000152 -0.000001848 -0.000000502 0.000000524 -0.000003339 0.000002163 -0.000001768 0.000001710 0.000000957 -0.000000160 -0.000001314 0.000000253 0.000000877 -0.000001789 0.000001230 0.000000367 -0.000002803 0.000001863 -0.000000828 -0.000001437 0.000000805 -0.000003501 0.000002779 -0.000000425 -0.000003617 -0.000001524 0.000004614 0.000000400 0.000000131 -0.000003873 0.000009183 -0.000007435 0.000002246 -0.000003455 -0.000001517 0.000001799 0.000002531 -0.000001689 -0.000000021 0.000000618 0.000001996 -0.000000269 -0.000004001 0.000000476 -0.000000210 0.000000286 0.000002339 -0.000000070 0.000000119 0.000005250 -0.000001156 -0.000000008 0.000002714 304.21489999999983 AuxInfo=1/0/N:16,17,11,12,24,22,23,20,21,19,15,14,6,13,18,9,10,7,8,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:44OO1O1NNCC3C3C3C3CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s1s6;s7;s8;s1s9;s4;s4;s8;s9;s10;s11;s12;s5s14;s15s18;s13;s13;s20;s21;s22s23;s6;s6;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000053003 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:16,17,11,12,24,22,23,20,21,19,15,14,6,13,18,9,10,7,8,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:44OO1O1NNCC3C3C3C3CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s1s6;s7;s8;s1s9;s4;s4;s8;s9;s10;s11;s12;s5s14;s15s18;s13;s13;s20;s21;s22s23;s6;s6;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16517.inp" -scrdir="/scratch/" chk=000053003-Freq.chk nprocshared=8 mem=31GB #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 000053003 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000178 0.000045 0.108765 0.026020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.197559e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1973.1716624219 280 656 280 86 86 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 44 44 44 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 0 304.21489999999983 AuxInfo=1/0/N:16,17,11,12,24,22,23,20,21,19,15,14,6,13,18,9,10,7,8,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:44OO1O1NNCC3C3C3C3CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s1s6;s7;s8;s1s9;s4;s4;s8;s9;s10;s11;s12;s5s14;s15s18;s13;s13;s20;s21;s22s23;s6;s6;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.345026 0.000000 6.296607 2.279703 0.000000 3.414647 9.220284 8.610311 0.000000 5.608101 1.292486 1.292493 8.270719 0.000000 2.474613 8.463067 7.912937 1.498296 7.523449 0.000000 1.435496 6.973231 6.445478 2.516015 6.026530 1.497636 0.000000 2.327639 6.219778 5.336382 3.463645 5.127360 2.659743 1.391301 0.000000 2.312816 4.790999 4.172514 4.605967 3.764288 3.774286 2.286013 1.466377 0.000000 1.397417 4.952282 4.975662 4.540629 4.222068 3.651794 2.266998 2.323167 1.428097 0.000000 3.333292 8.959294 8.625770 1.494187 8.143258 2.477178 2.985265 3.983432 4.758692 4.405497 0.000000 4.682639 10.675993 10.042462 1.493150 9.722778 2.460661 3.820379 4.793038 6.011778 5.911400 2.476620 0.000000 3.760640 6.990347 5.654111 3.867794 5.774869 3.317095 2.564709 1.478213 2.636361 3.762376 4.694617 5.000053 0.000000 3.628606 3.645181 2.762012 5.923063 2.483234 5.161084 3.685412 2.656392 1.411928 2.440906 6.017797 7.345043 3.356302 0.000000 2.493008 4.171886 4.824945 5.778238 3.785972 4.934048 3.633319 3.681566 2.504562 1.403643 5.415418 7.126819 5.069497 2.895745 0.000000 4.724239 9.783265 9.364819 2.534103 8.966574 3.851317 4.315507 5.059785 5.823983 5.616925 1.539765 3.092565 5.524343 6.935356 6.556043 0.000000 5.508581 11.285925 10.411083 2.546317 10.238366 3.044748 4.397684 5.122819 6.503143 6.645989 3.864300 1.540995 4.952975 7.775153 7.960074 4.417711 0.000000 4.126378 2.381642 2.382717 6.892060 1.482456 6.105897 4.610577 3.849286 2.409937 2.739778 6.765224 8.334647 4.735355 1.410674 2.444085 7.692514 8.906711 0.000000 3.722521 2.765403 3.656873 6.861074 2.493005 6.042726 4.621502 4.273397 2.845030 2.393616 6.540020 8.269863 5.458449 2.496941 1.406740 7.555494 9.014510 1.422882 0.000000 4.787616 6.774443 5.129253 5.265434 5.506807 4.595554 3.764600 2.520203 3.170414 4.489731 6.110887 6.322610 1.423574 3.369572 5.633617 6.922180 6.086617 4.747594 5.726573 0.000000 4.486426 8.247411 6.873679 3.363451 7.035240 3.308586 3.121025 2.522443 3.841661 4.790482 4.359761 4.269278 1.423810 4.636984 6.146667 4.915946 4.067550 5.997353 6.656670 2.449870 0.000000 6.113723 7.853702 5.976432 6.058229 6.568244 5.569198 4.973548 3.815862 4.554765 5.885049 7.026928 6.933489 2.462830 4.633679 7.031295 7.665069 6.448388 5.991005 7.063813 1.410634 2.827712 0.000000 5.880028 9.152197 7.524014 4.506755 7.891134 4.565386 4.505139 3.815258 5.042895 6.116124 5.574637 5.133349 2.459415 5.620400 7.447251 5.921051 4.592953 7.020500 7.834898 2.820965 1.411190 2.443491 0.000000 6.580517 8.983420 7.135963 5.750280 7.693331 5.564019 5.279920 4.327441 5.339358 6.584319 6.806268 6.429020 2.849234 5.626205 7.836485 7.238248 5.802012 7.024703 8.018443 2.449544 2.453716 1.414491 1.414448 0.000000 3.292661 8.921590 8.161658 2.110438 7.904358 1.104228 2.115830 2.877166 4.168606 4.309011 3.410847 2.643639 3.108687 5.475820 5.642043 4.627586 2.609962 6.549379 6.646597 4.235338 2.991738 5.040978 4.051413 4.972037 0.000000 2.504093 8.775987 8.474347 2.174281 7.948083 1.118292 2.125629 3.450565 4.312287 3.845826 2.796745 2.752313 4.299997 5.720221 4.950878 4.279479 3.466480 6.486746 6.197057 5.494793 4.410405 6.529040 5.646572 6.600885 1.794698 0.000000 3.484578 9.366587 9.258705 2.165587 8.652179 2.827348 3.471807 4.672051 5.321193 4.693138 1.119966 2.723957 5.543258 6.624644 5.546240 2.191874 4.217012 7.229008 6.797357 6.937889 5.316998 7.923266 6.553568 7.764231 3.809885 2.687786 0.000000 2.609408 7.885712 7.625798 2.105481 7.098927 2.589744 2.489526 3.349276 3.874757 3.480165 1.104205 3.404735 4.265012 5.070297 4.435624 2.158997 4.647003 5.734992 5.500879 5.628712 4.213577 6.668736 5.529151 6.633129 3.603686 2.979771 1.782808 0.000000 4.752939 10.994121 10.553757 2.163208 10.120790 2.729465 4.153355 5.320593 6.420462 6.093367 2.798570 1.121451 5.736647 7.807885 7.202377 3.593623 2.187816 8.682131 8.449534 7.043964 5.189107 7.757372 6.124620 7.362857 3.015505 2.543474 2.576788 3.735949 0.000000 5.420154 11.248984 10.604072 2.100627 10.304065 3.395625 4.609470 5.502569 6.685631 6.599330 2.610829 1.103490 5.643078 7.968388 7.773499 2.631096 2.158375 8.946958 8.890933 6.989524 4.752719 7.517467 5.503638 6.877155 3.661211 3.726157 2.908759 3.651721 1.785578 0.000000 4.518087 3.959652 2.409480 6.373252 2.675412 5.691790 4.295912 3.042907 2.207109 3.455793 6.601062 7.759558 3.247158 1.091947 3.986340 7.400053 8.035136 2.168904 3.471035 2.891944 4.492254 3.960571 5.241225 5.028817 5.855026 6.383287 7.323244 5.711923 8.336812 8.349388 0.000000 2.796821 4.847499 5.802440 6.066551 4.679681 5.252622 4.152297 4.497467 3.490302 2.182356 5.549737 7.319927 5.944705 3.988255 1.092749 6.713937 8.271438 3.448887 2.189344 6.608037 6.931457 8.012636 8.280290 8.762231 6.051840 5.052230 5.465728 4.639703 7.240389 7.950688 5.078964 0.000000 5.008639 9.624477 8.982276 2.744666 8.725869 4.070116 4.383239 4.842659 5.673240 5.732160 2.182704 3.421029 5.060003 6.669758 6.750826 1.104373 4.473122 7.539547 7.602610 6.399054 4.311839 7.010060 5.180733 6.491373 4.697396 4.739954 3.109532 2.539852 4.182138 2.948755 6.984401 7.072049 0.000000 5.547346 10.860488 10.421363 2.907859 10.034676 4.329812 5.078167 5.908724 6.785255 6.559582 2.216202 2.901186 6.273935 7.947289 7.521652 1.104325 4.200077 8.738802 8.579636 7.676188 5.512742 8.326075 6.391719 7.768945 4.989372 4.651686 2.546052 3.100672 3.315962 2.122322 8.395414 7.619710 1.790591 0.000000 5.008039 9.664085 9.439633 3.472736 8.957960 4.627709 4.876703 5.597700 6.124074 5.777710 2.177597 4.107978 6.211041 7.142733 6.517987 1.105327 5.493297 7.730092 7.480966 7.580365 5.746658 8.397227 6.792628 8.057741 5.514501 4.944971 2.545145 2.444078 4.454220 3.650091 7.671808 6.581070 1.791654 1.778986 0.000000 5.734125 11.101679 10.035976 2.760126 9.988875 3.353807 4.467237 4.912241 6.350155 6.714790 4.109760 2.188709 4.460052 7.514743 8.080382 4.475621 1.104323 8.738214 9.010296 5.526559 3.359978 5.714913 3.663766 4.913384 2.835224 4.054995 4.711338 4.774771 3.110382 2.552676 7.636103 8.519556 4.255696 4.361790 5.578074 0.000000 5.291302 11.051831 10.194170 2.932113 10.010235 2.858047 4.194180 4.918091 6.279490 6.414944 4.335434 2.217406 4.781716 7.555423 7.723527 5.170761 1.104359 8.675503 8.775201 5.794218 4.130515 6.203149 4.686866 5.721914 2.141896 3.147338 4.593805 4.977550 2.532961 3.099048 7.833003 8.037895 5.269117 5.076389 6.208226 1.789629 0.000000 6.517731 12.382006 11.513122 3.478860 11.341116 4.069853 5.469783 6.227780 7.602642 7.701234 4.633691 2.177124 6.025688 8.879678 8.990829 4.993874 1.105241 10.003726 10.080004 7.119350 5.070666 7.382369 5.435832 6.632305 3.656108 4.337637 4.858031 5.529308 2.544913 2.434728 9.133779 9.245716 5.104112 4.543361 6.051020 1.790263 1.777763 0.000000 4.658491 2.402365 3.959291 7.853694 2.674406 7.049731 5.662280 5.365084 3.936069 3.404214 7.432707 9.250182 6.541211 3.464476 2.186899 8.410374 10.046952 2.172748 1.092322 6.751991 7.741136 8.065016 8.907727 9.057367 7.684232 7.124284 7.612088 6.385570 9.375004 9.852174 4.338448 2.555020 8.500929 9.436306 8.236526 10.073251 9.804453 11.100805 0.000000 4.770899 5.984187 4.371378 5.909881 4.742593 5.048309 4.014704 2.741197 2.913806 4.228215 6.648418 7.036766 2.186981 2.821207 5.195931 7.577336 6.884427 4.082922 5.119916 1.095537 3.446017 2.169220 3.915934 3.437001 4.766220 5.810555 7.385882 6.048269 7.650786 7.769514 2.325366 6.202721 7.138026 8.391359 8.151305 6.432449 6.493812 7.937626 6.086618 0.000000 4.204760 8.636128 7.474401 2.401405 7.489701 2.733210 2.863135 2.728933 4.081898 4.757158 3.389482 3.315031 2.179352 5.070856 6.118711 3.872908 3.348902 6.337369 6.804266 3.442594 1.098450 3.926080 2.186184 3.451909 2.627515 3.843612 4.375840 3.409790 4.286520 3.709705 5.111718 6.778598 3.315289 4.422539 4.764304 2.716043 3.625956 4.353361 7.878133 4.351532 0.000000 6.950404 7.967536 5.960620 7.128524 6.704179 6.561267 5.899665 4.691205 5.227796 6.588712 8.088488 7.994496 3.451759 5.072341 7.628658 8.743804 7.453732 6.334257 7.503842 2.172602 3.923278 1.095586 3.438608 2.180631 6.003945 7.473368 8.967371 7.687776 8.793134 8.599065 4.269137 8.642468 8.080256 9.418582 9.452018 6.725356 7.144186 8.362425 8.441990 2.490304 5.021642 0.000000 6.585604 10.134680 8.522520 4.658810 8.884064 5.002099 5.191599 4.692634 5.972670 6.954880 5.735575 5.034110 3.449158 6.611493 8.302435 5.857011 4.381828 7.995667 8.760171 3.917046 2.172214 3.437853 1.096097 2.179017 4.485662 6.068694 6.722362 5.864223 6.090521 5.229955 6.257646 9.082088 5.059637 6.170772 6.779949 3.327498 4.665982 5.064019 9.833715 5.012022 2.512047 4.346492 0.000000 7.670953 9.860621 7.905646 6.660312 8.568270 6.555175 6.355881 5.423090 6.412018 7.674589 7.745086 7.207927 3.944888 6.618236 8.913816 8.069463 6.443977 8.000046 9.048044 3.442413 3.446595 2.181651 2.183272 1.095662 5.903910 7.586941 8.716445 7.631429 8.170185 7.587678 5.938191 9.850235 7.266596 8.529214 8.908696 5.488065 6.394925 7.162141 10.071197 4.340314 4.358226 2.514692 2.514377 0.000000 C19H20N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:16,17,11,12,24,22,23,20,21,19,15,14,6,13,18,9,10,7,8,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:44OO1O1NNCC3C3C3C3CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s1s6;s7;s8;s1s9;s4;s4;s8;s9;s10;s11;s12;s5s14;s15s18;s13;s13;s20;s21;s22s23;s6;s6;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3372801 0.1464295 0.1113663 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= 17020 NPrTT= 87300 LenC2= 14523 LenP2D= 45336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.99D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 267 267 268 268 268 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1069.21600888775 -1069.30993624693 -0.093927359173 -1067.32212533713 1.987810909795 -1069.49023101325 -2.168105676121 -1068.21312444336 1.277106569893 -1069.61836810390 -1.405243660540 -1069.26395392265 0.354414181252 -1069.68436908839 -0.420415165743 -1069.71511157499 -0.030742486604 -1069.71758281795 -0.002471242954 -1069.71821716844 -0.000634350494 -1069.71827577300 -0.000058604561 -1069.71828204168 -0.000006268675 -1069.71813597700 0.000146064674 -1069.71813258213 0.000003394875 -1069.71813690286 -0.000004320734 -1069.71813688420 0.000000018661 -1069.71813727180 -0.000000387601 -1069.71813734292 -0.000000071116 -1069.71813734800 -0.000000005083 -1069.71813734850 -0.000000000496 -1069.71813734853 -0.000000000032 -1069.71813734851 0.000000000017 -1069.71813735 23 1.064537492677e+03 -6.437877441606e+03 2.330450149159e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189572. IVT= 258222 IEndB= 258222 NGot= 4160749568 MDV= 3386653877 LenX= 3386653877 LenY= 3386575036 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 4160748844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944366. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 8.19D+02 1.13D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 6.26D+02 7.06D+00. 132 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.71D+00 9.51D-02. 132 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.47D-03 2.82D-03. 89 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 3.47D-07 7.28D-05. 18 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 2.03D-11 5.76D-07. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 4.02D-15 6.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 637 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.521 -11.915 271.118 2.155 13.672 136.386 612.181 -9.228 582.926 7.878 62.963 233.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3855.800S 2017-05-18T03:24:46.000+02:00 -18.84672 -18.79622 -18.79593 -14.20757 -14.00502 -9.98949 -9.98265 -9.97565 -9.94596 -9.94584 -9.94258 -9.94131 -9.94005 -9.93889 -9.93084 -9.92935 -9.92567 -9.91438 -9.91375 -9.91344 -9.91236 -9.90657 -9.89456 -9.89040 -1.10523 -1.03635 -0.94952 -0.85029 -0.82116 -0.79138 -0.75890 -0.74443 -0.71220 -0.69609 -0.69187 -0.68091 -0.66682 -0.65072 -0.62448 -0.58163 -0.57036 -0.56776 -0.55838 -0.53643 -0.53424 -0.51335 -0.49174 -0.48154 -0.46491 -0.46396 -0.45573 -0.44262 -0.43964 -0.42876 -0.42423 -0.41949 -0.41521 -0.41281 -0.40350 -0.39711 -0.39382 -0.38321 -0.37796 -0.37166 -0.36653 -0.36047 -0.34849 -0.34003 -0.33700 -0.33337 -0.32746 -0.32380 -0.31865 -0.31300 -0.31005 -0.30504 -0.29659 -0.28948 -0.26474 -0.25379 -0.24910 -0.24262 -0.23444 -0.23330 -0.20829 -0.18061 -0.13358 -0.08334 -0.05755 -0.04494 -0.03915 0.00616 0.05057 0.05426 0.06927 0.07711 0.08196 0.08488 0.09336 0.09637 0.10356 0.11097 0.11517 0.11627 0.11961 0.12350 0.12732 0.12987 0.13633 0.14060 0.14408 0.14684 0.15101 0.15405 0.16012 0.16661 0.17132 0.17670 0.18020 0.18197 0.18947 0.19169 0.19496 0.19729 0.20871 0.21295 0.21434 0.22027 0.22207 0.22558 0.23819 0.24599 0.25318 0.26229 0.26710 0.26922 0.27480 0.27949 0.28483 0.28954 0.29125 0.29660 0.30217 0.31009 0.31358 0.31644 0.32490 0.32953 0.33121 0.33846 0.34114 0.34578 0.35253 0.35482 0.36054 0.36368 0.36984 0.37492 0.37838 0.38328 0.38860 0.39324 0.39989 0.40534 0.40858 0.41320 0.42399 0.42583 0.43694 0.44194 0.44233 0.44951 0.45459 0.46607 0.47722 0.47891 0.49094 0.49716 0.50761 0.52078 0.52843 0.53013 0.54070 0.54644 0.56101 0.57694 0.58439 0.59838 0.60084 0.61415 0.61818 0.63363 0.63759 0.65876 0.66311 0.68050 0.68271 0.68616 0.69110 0.71367 0.72323 0.74404 0.75727 0.79369 0.79730 0.80992 0.83125 0.84408 0.84836 0.87212 0.88200 0.88887 0.90378 0.91256 0.92095 0.92916 0.93088 0.94960 0.95329 0.97101 0.98371 0.98881 1.00555 1.01915 1.03401 1.04149 1.05899 1.06470 1.08457 1.08681 1.09278 1.11056 1.11608 1.13014 1.13738 1.16155 1.16500 1.18623 1.20476 1.21818 1.21878 1.23701 1.27916 1.29665 1.32459 1.34313 1.35930 1.37954 1.39017 1.42017 1.45607 1.51599 1.55914 1.58438 1.75416 1.78695 22.28692 22.41914 22.47914 22.51864 22.52902 22.55300 22.55790 22.56449 22.58240 22.61314 22.63466 22.64323 22.65316 22.67627 22.68495 22.69341 22.73889 22.78133 22.79244 31.35115 31.52958 41.45235 41.52727 41.56386 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 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.252023 -0.211318 -0.210035 -0.115890 0.017476 -0.488554 0.214639 0.093637 0.195866 0.147662 -0.309674 -0.299239 0.307895 -0.521126 -0.333765 -0.697314 -0.706820 0.381711 -0.375311 -0.405361 -0.405946 -0.251255 -0.250955 -0.244285 0.245517 0.224222 0.183993 0.236034 0.177991 0.220403 0.309160 0.263245 0.229317 0.211675 0.218350 0.230021 0.220795 0.220619 0.290502 0.244595 0.303157 0.231471 0.227776 0.231139 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 O O O N N C C C C C C C C C C C C C C C C C C C -0.252023 -0.211318 -0.210035 -0.115890 0.017476 -0.018815 0.214639 0.093637 0.195866 0.147662 0.110353 0.099155 0.307895 -0.211965 -0.070519 -0.037972 -0.035384 0.381711 -0.084808 -0.160766 -0.102789 -0.019784 -0.023179 -0.013146 0.00000 -2.65416946e+00 -6.33356434e-01 -5.47247550e-01 3.32520961e+02 -1.19146940e+01 2.71118492e+02 2.15473817e+00 1.36718221e+01 1.36385630e+02 -8.8137 -4.5171 -2.7640 0.0005 0.0007 0.0008 27.6343 32.0396 40.9377 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5663 32.0001 40.9046 49.8213 56.8572 66.5173 77.3850 85.3333 91.0846 115.8858 165.0225 189.9697 193.5589 200.6926 219.4578 240.8240 249.5198 264.7134 277.8971 323.7962 339.3529 345.7688 366.0467 392.9223 410.3326 429.9111 444.0511 476.3682 498.7800 510.2258 555.6755 569.5563 589.3072 616.9499 642.5738 652.8549 691.1535 705.5539 713.0546 724.9701 745.0395 751.0493 778.6433 781.9261 797.5132 806.1626 833.5734 848.5146 868.5318 885.8899 933.7448 935.1434 945.7552 957.9764 973.2604 973.8252 987.3348 991.9586 1000.6283 1018.4406 1033.5166 1058.8861 1065.9340 1073.8818 1087.6946 1089.7855 1105.9174 1112.0439 1139.0956 1166.1248 1173.7667 1177.2593 1184.9394 1203.2973 1213.5077 1233.2383 1255.3646 1277.4194 1278.6144 1284.9817 1326.3349 1349.2188 1363.2922 1364.5997 1373.7706 1375.2146 1381.7978 1390.9682 1395.2793 1423.1096 1436.5863 1449.2326 1452.9522 1459.2753 1467.6148 1472.4646 1473.5993 1477.6694 1487.5912 1492.5106 1494.7307 1574.9579 1589.0378 1597.5729 1617.8525 1620.3362 2845.7602 2862.2960 2877.4683 2987.4957 2988.9806 3040.5338 3044.6058 3046.1897 3080.7195 3083.1776 3090.7820 3091.3811 3091.8709 3126.4449 3135.6235 3148.5058 3164.3827 3174.1931 3189.4531 3194.8117 3.3074 5.7512 3.0089 9.1901 3.5977 3.4258 4.2702 2.9248 2.2904 4.3394 3.9971 3.3393 4.8705 1.8418 4.0824 1.2641 2.9184 4.4566 2.2595 3.2938 4.2933 6.1604 4.9487 4.1191 2.9750 3.1543 3.3907 3.2874 5.5899 4.2606 5.0207 4.4512 6.2806 6.4447 6.4243 6.8806 7.2150 5.5032 1.9647 4.4602 3.5634 3.3457 5.0212 2.7499 1.2051 1.1755 1.4730 5.7955 1.2587 2.6647 1.4902 2.3534 1.4165 4.0890 2.3366 1.4394 5.6780 1.3574 2.2404 1.3156 2.1042 3.0154 2.4353 1.9740 1.8677 1.7921 2.0801 1.7684 2.0091 2.2325 1.6496 1.4712 2.3597 1.2070 6.3887 3.6990 1.3762 1.4047 1.1825 1.1444 1.7365 1.8674 2.6287 1.3540 3.7532 1.6308 2.7648 1.2245 1.2270 3.3121 2.4457 2.1793 1.5829 4.3526 1.0606 1.0701 1.0532 1.0568 1.0540 1.8637 1.2760 6.0417 7.6556 8.5909 6.0199 8.4340 1.0723 1.0717 1.0697 1.0359 1.0360 1.0879 1.0870 1.0871 1.0986 1.0974 1.0956 1.0997 1.0994 1.0857 1.0901 1.0950 1.1010 1.0899 1.0925 1.0966 0.0015 0.0035 0.0030 0.0134 0.0069 0.0089 0.0151 0.0125 0.0112 0.0343 0.0641 0.0710 0.1075 0.0437 0.1158 0.0432 0.1071 0.1840 0.1028 0.2035 0.2913 0.4339 0.3907 0.3747 0.2951 0.3435 0.3939 0.4395 0.8194 0.6535 0.9134 0.8507 1.2851 1.4453 1.5629 1.7279 2.0306 1.6141 0.5886 1.3812 1.1654 1.1119 1.7936 0.9906 0.4516 0.4501 0.6030 2.4584 0.5594 1.2321 0.7655 1.2125 0.7465 2.2109 1.3040 0.8042 3.2612 0.7870 1.3216 0.8040 1.3243 1.9920 1.6303 1.3412 1.3018 1.2540 1.4989 1.2885 1.5360 1.7887 1.3390 1.2013 1.9521 1.0297 5.5430 3.3146 1.2778 1.3505 1.1391 1.1134 1.7998 2.0028 2.8785 1.4855 4.1733 1.8171 3.1103 1.3959 1.4074 3.9521 2.9738 2.6968 1.9688 5.4610 1.3460 1.3670 1.3475 1.3596 1.3742 2.4460 1.6797 8.8298 11.3893 12.9184 9.2837 13.0464 5.1165 5.1732 5.2185 5.4472 5.4533 5.9255 5.9366 5.9433 6.1430 6.1465 6.1665 6.1922 6.1921 6.2524 6.3148 6.3957 6.4957 6.4702 6.5481 6.5948 0.1052 0.3814 0.1575 0.1002 0.0310 0.7729 0.4676 1.1117 1.5771 0.6311 1.7405 2.6767 0.8148 1.2658 0.3911 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