Gaussian 09 GINC-KIMIK2027 CBGUSER 000062093 EM64L-G09RevD.01 3-Jun-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 635.8383000000002 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14392.inp" -scrdir="/scratch/" chk=000062093.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000062093 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 79 79 79 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 21 24 25 26 26 27 27 28 28 29 29 18 19 20 21 22 24 23 25 24 25 10 11 12 13 14 16 15 17 30 31 32 33 34 35 20 36 21 37 18 38 19 39 22 23 22 23 26 27 28 40 29 41 42 43 44 45 1.8964 1.8964 1.8962 1.8962 1.3655 1.3982 1.3654 1.3983 1.2214 1.2213 1.4914 1.565 1.5691 1.5752 1.3949 1.3949 1.3595 1.3596 1.0984 1.097 1.0964 1.097 1.0961 1.0978 1.395 1.0875 1.3948 1.0852 1.3949 1.0849 1.3948 1.0812 1.3949 1.3948 1.3948 1.3949 1.4787 1.4789 1.3359 1.084 1.336 1.0839 1.0849 1.0844 1.0849 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 23 10 10 10 11 11 12 9 9 14 9 9 15 9 9 9 30 30 31 9 9 9 33 33 34 10 10 20 11 11 21 10 10 18 11 11 19 1 1 16 2 2 17 3 3 14 4 4 15 5 5 18 6 6 19 5 5 7 6 6 8 24 24 28 25 25 29 26 26 42 27 27 44 5 6 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 24 25 11 12 13 12 13 13 14 16 16 15 17 17 30 31 32 31 32 32 33 34 35 34 35 35 20 36 36 21 37 37 18 38 38 19 39 39 16 22 22 17 23 23 14 22 22 15 23 23 18 20 20 19 21 21 7 26 26 8 27 27 28 40 40 29 41 41 42 43 43 44 45 45 113.9046 113.8974 112.4211 108.5147 115.605 111.8213 104.5935 103.5813 119.995 120.0009 120.0041 117.3106 117.3167 125.3726 109.9952 112.3931 113.0549 106.4085 106.0307 108.556 111.2733 112.86 110.9773 107.6213 106.9986 106.8147 119.9963 120.3407 119.6625 117.3143 122.4214 120.263 119.9963 121.946 118.0578 117.3148 125.0777 117.607 118.6469 121.352 120.0011 118.65 121.3512 119.9988 118.6548 121.3451 120.0002 118.6619 121.3375 120.0006 120.0042 119.9937 120.0021 120.0085 119.9926 119.9989 126.4195 108.2107 125.3698 126.4171 108.2046 125.3783 120.0173 119.0458 120.9369 120.0086 119.0506 120.9408 120.0118 122.5164 117.4719 120.008 122.5144 117.4776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 22 22 25 25 23 23 11 11 12 12 13 13 10 10 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 9 9 16 16 9 9 14 14 9 9 17 17 9 9 15 15 10 10 36 36 11 11 37 37 10 10 38 38 11 11 39 39 1 1 16 16 2 2 17 17 3 3 14 14 4 4 15 15 5 5 7 7 6 6 8 8 24 24 40 40 25 25 41 41 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 22 22 24 24 23 23 25 25 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 18 20 7 26 19 21 8 27 14 16 14 16 14 16 15 17 15 17 15 17 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 20 36 20 36 18 38 18 38 21 37 21 37 19 39 19 39 3 22 3 22 4 23 4 23 1 22 1 22 2 23 2 23 5 20 5 20 6 21 6 21 5 18 5 18 6 19 6 19 28 40 28 40 29 41 29 41 42 43 42 43 44 45 44 45 -89.9537 89.9834 -0.0447 -179.9918 -89.9643 89.9995 -0.0498 180.0 -59.9911 119.9712 64.2192 -115.8185 -179.9895 -0.0272 -60.0083 119.9787 177.6317 -2.3812 66.1853 -113.8277 57.0151 175.3775 -61.2949 -178.4184 -60.0559 63.2716 -66.3357 52.0267 175.3543 -61.8314 59.2795 179.1381 173.9869 -64.9021 54.9565 56.7254 177.8364 -62.305 179.9803 0.2319 0.018 -179.7304 -179.9749 0.0926 -0.0126 -179.9451 179.9895 0.4028 0.0036 -179.5831 -179.9836 -0.2589 0.0023 179.7269 179.9956 -0.0039 -0.2543 179.7462 -179.9989 -0.0067 -0.4028 179.5893 -179.9507 -0.0068 -0.0156 179.9282 -179.9608 -0.0051 0.2935 -179.7508 -0.0997 179.9632 179.9581 0.0209 -0.0797 179.9565 179.9658 0.002 0.0478 179.985 -179.9527 -0.0155 0.0322 179.996 -179.9597 0.0041 179.8948 -0.1025 -0.053 179.9497 179.8909 -0.0896 -0.0599 179.9595 -179.9993 0.0008 -0.0021 179.998 -179.9943 0.0086 -0.0142 179.9888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 270 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 45 45 45 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= 20503 NPrTT= 102072 LenC2= 16903 LenP2D= 51476. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 326 RedAO= T EigKep= 2.96D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00241 0.00471 0.00518 0.01044 0.01047 0.01581 0.01705 0.01713 0.01758 0.01936 0.02047 0.02049 0.02106 0.02128 0.02153 0.02155 0.02156 0.02156 0.02157 0.02158 0.02161 0.02169 0.02172 0.02187 0.02202 0.02251 0.02364 0.02433 0.02523 0.02910 0.02913 0.02935 0.02936 0.05123 0.05268 0.05323 0.05397 0.05597 0.05618 0.05700 0.05847 0.06679 0.14903 0.15289 0.15805 0.15877 0.15952 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16014 0.16017 0.16079 0.16093 0.16180 0.17213 0.18377 0.18411 0.18435 0.18444 0.21994 0.22048 0.22165 0.23021 0.23490 0.23509 0.23909 0.24369 0.24863 0.24948 0.24967 0.24983 0.24999 0.25000 0.25000 0.25000 0.25002 0.25016 0.25033 0.25172 0.25769 0.26291 0.26427 0.26859 0.30612 0.32618 0.33879 0.33945 0.34015 0.34062 0.34097 0.34177 0.34704 0.35037 0.35110 0.35374 0.35409 0.35434 0.35461 0.35474 0.35515 0.35520 0.35634 0.36173 0.42370 0.42570 0.42815 0.43537 0.44424 0.45550 0.45924 0.46018 0.46486 0.46505 0.46569 0.47328 0.51041 0.51857 0.52475 0.53957 0.58116 0.59033 0.92388 0.94792 RFO step: Lambda=-2.70048976D-07. 1 2 3 0.00175449 0.00000190 0.00000000 0.00000096 0.00000008 0.00000008 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 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 3.68787 3.68787 3.68441 3.68444 2.66632 2.72258 2.66631 2.72255 2.34996 2.34996 2.92724 2.92781 2.94463 2.94472 2.68331 2.67370 2.68302 2.67376 2.08602 2.08833 2.08713 2.08833 2.08710 2.08596 2.65427 2.06766 2.65440 2.06763 2.66253 2.06324 2.66253 2.06317 2.66778 2.66791 2.67642 2.67632 2.79791 2.79790 2.56709 2.06790 2.56710 2.06790 2.06863 2.07182 2.06862 2.07181 2.06356 2.06370 1.91995 1.87073 1.95979 1.95998 1.87070 1.88377 2.07911 2.13257 2.07005 2.07873 2.13280 2.07024 1.91037 1.94127 1.95303 1.87860 1.88023 1.89786 1.94109 1.95301 1.91049 1.89758 1.87867 1.88053 2.10306 2.09573 2.08430 2.10299 2.09586 2.08424 2.09995 2.10966 2.07356 2.09983 2.10970 2.07365 2.07992 2.08404 2.11922 2.07986 2.08411 2.11921 2.08593 2.08164 2.11562 2.08589 2.08167 2.11563 2.11283 2.10972 2.05846 2.11325 2.10930 2.05847 2.14265 1.89107 2.24945 2.14269 1.89105 2.24944 2.10961 2.03212 2.14145 2.10961 2.03212 2.14145 2.11853 2.10469 2.05997 2.11852 2.10468 2.05998 -1.59693 1.61683 0.00976 -3.13442 -1.59162 1.62212 0.00683 -3.13351 -0.87297 2.32734 1.26264 -1.82023 -2.95472 0.24559 -0.87346 2.32607 -2.95537 0.24416 1.26190 -1.82175 0.96342 3.03705 -1.11957 3.07390 -1.13565 0.99091 -1.15110 0.92253 3.04909 -1.13618 0.98989 3.07332 3.03666 -1.12046 0.96298 0.92193 3.04800 -1.15175 -3.08159 0.07506 0.00340 -3.12314 3.07967 -0.06559 -0.00350 3.13443 -3.08251 0.07423 0.00324 -3.12321 3.08033 -0.06462 -0.00360 3.13464 3.14034 -0.00094 -0.01621 3.12570 3.14103 -0.00073 -0.01560 3.12583 -3.13910 0.00114 0.00609 -3.13686 -3.13854 0.00147 0.00633 -3.13684 0.07011 3.14159 -3.07013 0.00135 0.06959 3.14108 -3.07041 0.00108 -0.07112 3.14046 3.07016 -0.00145 -0.07154 3.13999 3.07021 -0.00145 3.13676 -0.00295 -0.00763 3.13586 3.13454 -0.00526 -0.00569 3.13769 -3.14001 0.00030 -0.00043 3.13988 -3.14018 0.00027 -0.00049 3.13995 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00009 0.00001 -0.00009 0.00005 0.00005 0.00009 -0.00004 -0.00001 -0.00003 -0.00002 0.00000 0.00007 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00006 -0.00005 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00006 -0.00002 -0.00002 0.00005 -0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 0.00006 0.00006 0.00006 0.00006 -0.00006 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00003 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-0.00216 -0.00235 -0.00229 -0.00023 -0.00021 -0.00032 -0.00032 -0.00030 -0.00041 -0.00012 -0.00011 -0.00022 -0.00185 -0.00174 -0.00171 -0.00173 -0.00162 -0.00159 -0.00185 -0.00174 -0.00171 -0.00007 -0.00025 -0.00013 -0.00031 0.00015 0.00002 0.00021 0.00008 0.00012 0.00006 0.00008 0.00001 0.00007 0.00024 0.00013 0.00031 0.00002 0.00001 0.00020 0.00019 -0.00023 -0.00011 -0.00016 -0.00004 -0.00022 -0.00017 -0.00009 -0.00004 -0.00046 -0.00032 -0.00063 -0.00049 0.00017 0.00009 0.00012 0.00004 0.00064 0.00042 0.00050 0.00029 -0.00005 0.00003 -0.00004 0.00004 -0.00017 0.00004 -0.00029 -0.00008 -0.00039 -0.00039 0.00037 0.00036 0.00052 0.00051 -0.00012 -0.00013 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00007 -0.00020 0.00009 -0.00017 0.00008 0.00008 0.00029 -0.00005 -0.00005 -0.00013 -0.00003 0.00002 0.00018 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00009 -0.00001 -0.00005 -0.00002 -0.00003 0.00001 -0.00002 -0.00008 -0.00003 0.00005 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00007 -0.00005 0.00005 0.00007 0.00001 -0.00002 0.00000 0.00004 0.00005 -0.00011 0.00017 -0.00003 -0.00002 -0.00009 0.00003 -0.00007 0.00001 0.00001 0.00007 0.00007 -0.00009 -0.00008 -0.00002 0.00005 -0.00003 0.00005 -0.00009 0.00004 0.00000 -0.00003 0.00003 0.00006 -0.00011 0.00005 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00007 -0.00008 0.00002 0.00005 -0.00006 0.00000 -0.00006 0.00006 0.00001 -0.00006 0.00005 0.00003 -0.00009 0.00005 0.00003 -0.00008 0.00006 -0.00019 -0.00009 -0.00093 0.00123 -0.00075 -0.00058 0.00095 -0.00094 -0.00076 -0.00077 -0.00082 -0.00083 -0.00078 -0.00079 -0.00155 -0.00110 -0.00152 -0.00107 -0.00160 -0.00115 -0.00046 -0.00048 -0.00061 -0.00049 -0.00051 -0.00063 -0.00042 -0.00044 -0.00056 -0.00028 -0.00017 -0.00022 -0.00027 -0.00016 -0.00021 -0.00028 -0.00017 -0.00022 -0.00007 -0.00014 -0.00006 -0.00013 0.00014 0.00013 0.00013 0.00012 0.00038 0.00032 -0.00005 -0.00011 -0.00025 -0.00021 0.00020 0.00023 0.00001 -0.00001 0.00008 0.00006 -0.00010 -0.00004 -0.00004 0.00002 -0.00016 -0.00013 -0.00015 -0.00012 -0.00032 -0.00025 -0.00036 -0.00029 0.00018 0.00008 0.00015 0.00005 0.00039 0.00022 0.00032 0.00016 -0.00010 0.00000 -0.00008 0.00002 -0.00012 0.00005 -0.00017 -0.00001 -0.00114 -0.00118 0.00120 0.00116 0.00117 0.00120 -0.00087 -0.00084 -0.00009 -0.00004 -0.00005 0.00001 0.00008 0.00003 0.00005 0.00000 3.68790 3.68788 3.68443 3.68443 2.66639 2.72239 2.66639 2.72237 2.35004 2.35004 2.92754 2.92777 2.94458 2.94459 2.68328 2.67372 2.68319 2.67375 2.08600 2.08832 2.08710 2.08832 2.08709 2.08598 2.65426 2.06765 2.65431 2.06763 2.66248 2.06322 2.66250 2.06319 2.66776 2.66783 2.67639 2.67636 2.79790 2.79789 2.56707 2.06790 2.56708 2.06790 2.06860 2.07182 2.06860 2.07181 2.06354 2.06373 1.91996 1.87073 1.95972 1.95993 1.87075 1.88383 2.07912 2.13256 2.07005 2.07877 2.13286 2.07012 1.91054 1.94125 1.95301 1.87851 1.88027 1.89779 1.94111 1.95302 1.91055 1.89766 1.87859 1.88045 2.10304 2.09577 2.08427 2.10304 2.09577 2.08428 2.09996 2.10963 2.07359 2.09989 2.10959 2.07370 2.07993 2.08403 2.11922 2.07983 2.08413 2.11922 2.08593 2.08162 2.11563 2.08594 2.08164 2.11560 2.11283 2.10972 2.05846 2.11321 2.10932 2.05848 2.14267 1.89115 2.24937 2.14271 1.89110 2.24938 2.10962 2.03207 2.14150 2.10962 2.03206 2.14150 2.11856 2.10460 2.06002 2.11855 2.10460 2.06004 -1.59713 1.61674 0.00883 -3.13318 -1.59237 1.62153 0.00777 -3.13444 -0.87373 2.32657 1.26182 -1.82106 -2.95550 0.24481 -0.87501 2.32497 -2.95688 0.24309 1.26030 -1.82290 0.96296 3.03657 -1.12018 3.07341 -1.13616 0.99028 -1.15152 0.92209 3.04853 -1.13645 0.98972 3.07311 3.03639 -1.12062 0.96277 0.92166 3.04783 -1.15197 -3.08166 0.07492 0.00334 -3.12327 3.07981 -0.06546 -0.00336 3.13455 -3.08213 0.07454 0.00319 -3.12332 3.08008 -0.06483 -0.00341 3.13487 3.14035 -0.00095 -0.01613 3.12576 3.14093 -0.00077 -0.01564 3.12584 -3.13926 0.00101 0.00594 -3.13697 -3.13886 0.00121 0.00598 -3.13713 0.07029 -3.14152 -3.06998 0.00140 0.06998 3.14131 -3.07009 0.00123 -0.07122 3.14046 3.07008 -0.00143 -0.07166 3.14003 3.07004 -0.00145 3.13562 -0.00412 -0.00642 3.13702 3.13571 -0.00406 -0.00656 3.13685 -3.14010 0.00027 -0.00048 3.13989 -3.14009 0.00029 -0.00044 3.13995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000021 0.006785 0.001754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.878486e-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 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 21 24 25 26 26 27 27 28 28 29 29 18 19 20 21 22 24 23 25 24 25 10 11 12 13 14 16 15 17 30 31 32 33 34 35 20 36 21 37 18 38 19 39 22 23 22 23 26 27 28 40 29 41 42 43 44 45 1.9515 1.9515 1.9497 1.9497 1.411 1.4407 1.4109 1.4407 1.2435 1.2435 1.549 1.5493 1.5582 1.5583 1.4199 1.4149 1.4198 1.4149 1.1039 1.1051 1.1045 1.1051 1.1044 1.1038 1.4046 1.0942 1.4046 1.0941 1.409 1.0918 1.409 1.0918 1.4117 1.4118 1.4163 1.4162 1.4806 1.4806 1.3584 1.0943 1.3584 1.0943 1.0947 1.0964 1.0947 1.0964 -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 = 0.0001|-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 = 0.0001|-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 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 22 23 10 10 10 11 11 12 9 9 14 9 9 15 9 9 9 30 30 31 9 9 9 33 33 34 10 10 20 11 11 21 10 10 18 11 11 19 1 1 16 2 2 17 3 3 14 4 4 15 5 5 18 6 6 19 5 5 7 6 6 8 24 24 28 25 25 29 26 26 42 27 27 44 5 6 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 24 25 11 12 13 12 13 13 14 16 16 15 17 17 30 31 32 31 32 32 33 34 35 34 35 35 20 36 36 21 37 37 18 38 38 19 39 39 16 22 22 17 23 23 14 22 22 15 23 23 18 20 20 19 21 21 7 26 26 8 27 27 28 40 40 29 41 41 42 43 43 44 45 45 118.2332 118.2413 110.0051 107.1849 112.2877 112.2985 107.1833 107.9319 119.1243 122.1875 118.6051 119.1025 122.2007 118.6158 109.4559 111.2269 111.9002 107.6361 107.7294 108.7393 111.2165 111.8991 109.4628 108.7236 107.6401 107.7467 120.4966 120.0762 119.4216 120.4927 120.0837 119.418 120.3185 120.8746 118.8065 120.3114 120.8768 118.8115 119.1708 119.4068 121.4224 119.1671 119.411 121.4218 119.5148 119.2694 121.2159 119.5129 119.2707 121.2164 121.0564 120.8782 117.9412 121.0801 120.8541 117.9416 122.765 108.3506 128.8842 122.7671 108.3494 128.8835 120.872 116.4321 122.6958 120.872 116.4317 122.6963 121.3827 120.5898 118.0274 121.3824 120.5892 118.0284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 22 22 25 25 23 23 11 11 12 12 13 13 10 10 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 9 9 16 16 9 9 14 14 9 9 17 17 9 9 15 15 10 10 36 36 11 11 37 37 10 10 38 38 11 11 39 39 1 1 16 16 2 2 17 17 3 3 14 14 4 4 15 15 5 5 7 7 6 6 8 8 24 24 40 40 25 25 41 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 22 22 24 24 23 23 25 25 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 18 20 7 26 19 21 8 27 14 16 14 16 14 16 15 17 15 17 15 17 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 20 36 20 36 18 38 18 38 21 37 21 37 19 39 19 39 3 22 3 22 4 23 4 23 1 22 1 22 2 23 2 23 5 20 5 20 6 21 6 21 5 18 5 18 6 19 6 19 28 40 28 40 29 41 29 41 42 43 42 43 44 45 44 -91.4975 92.6377 0.5591 -179.5888 -91.193 92.9404 0.391 -179.5367 -50.0175 133.3468 72.3441 -104.2916 -169.293 14.0713 -50.0455 133.2738 -169.3301 13.9892 72.3018 -104.3789 55.2 174.0104 -64.1466 176.1214 -65.0681 56.7749 -65.9532 52.8572 174.7002 -65.0982 56.7164 176.0884 173.988 -64.1974 55.1746 52.8229 174.6375 -65.9905 -176.5621 4.3005 0.1949 -178.9425 176.4521 -3.7581 -0.2004 179.5895 -176.6146 4.2528 0.1859 -178.9467 176.4897 -3.7023 -0.2065 179.6016 179.9282 -0.0537 -0.9287 179.0894 179.9676 -0.0416 -0.894 179.0967 -179.8571 0.0654 0.3488 -179.7287 -179.8252 0.0842 0.3628 -179.7278 4.0169 -180.0003 -175.9054 0.0773 3.9874 179.9709 -175.9218 0.0617 -4.0747 179.935 175.9072 -0.0831 -4.099 179.908 175.9102 -0.0828 179.7229 -0.1688 -0.4369 179.6714 179.5957 -0.3016 -0.3262 179.7765 -179.9095 0.0173 -0.0247 179.902 -179.9189 0.0152 -0.0282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-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 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 0 635.8383000000002 0.000000 10.340627 0.000000 5.744135 7.839942 0.000000 7.840031 5.744075 7.694499 0.000000 3.095387 9.728933 3.094796 8.040992 0.000000 9.728866 3.095405 8.040855 3.094656 9.383499 0.000000 3.869725 9.520362 3.868134 6.692309 2.339785 8.470472 0.000000 9.520311 3.869666 6.692179 3.868068 8.470497 2.339725 7.439941 0.000000 5.332628 5.332594 5.332454 5.332409 5.646630 5.646512 6.075568 6.075461 0.000000 4.154403 6.303297 4.154242 5.640150 4.155216 6.366080 4.734414 6.318380 1.491415 0.000000 6.356402 4.101526 5.664916 4.101333 6.408470 4.081511 6.339182 4.670402 1.565001 2.540478 0.000000 6.252691 5.270626 5.626543 6.670635 6.322906 6.397888 7.157804 6.796863 1.569080 2.484463 2.595536 0.000000 5.373632 6.166030 6.722606 5.563058 6.484967 6.233041 6.857804 7.097289 1.575242 2.595440 2.484533 2.470673 0.000000 4.685909 6.199746 2.842195 5.991598 3.662726 6.422232 4.314903 5.888238 2.500010 1.394883 3.092584 3.054451 3.891491 0.000000 6.199853 4.685815 5.991594 2.842180 6.422377 3.662559 5.888379 4.314760 2.499986 3.049490 1.359523 3.844651 2.996941 3.629964 0.000000 2.842301 7.586677 4.685658 6.069965 3.662800 7.338725 4.315115 7.345202 2.500090 1.394889 3.613709 3.529771 2.877502 2.416064 3.773822 0.000000 7.586733 2.842243 6.069990 4.685541 7.338868 3.662640 7.345305 4.314970 2.500122 3.553811 1.359590 2.783855 3.457949 3.773818 2.415953 4.790921 0.000000 1.896420 8.607605 4.179990 6.780035 2.390610 8.240630 3.321086 7.920479 3.781887 2.416009 4.772307 4.680048 4.269871 2.789804 4.802400 1.394930 5.906735 0.000000 8.607630 1.896404 6.780005 4.179964 8.240737 2.390590 7.920578 3.321054 3.781847 4.718822 2.352539 4.174786 4.595356 4.802336 2.789726 5.906688 1.394823 6.950365 0.000000 4.180307 7.414275 1.896153 6.710074 2.390473 7.436256 3.320874 6.592057 3.781860 2.416028 4.390982 4.332811 5.009539 1.394957 4.690283 2.789816 5.116549 2.415984 6.040051 0.000000 7.414203 4.180319 6.709974 1.896186 7.436262 2.390480 6.592074 3.320882 3.781699 4.351650 2.352437 4.945699 4.259186 4.690152 1.394778 5.116378 2.789663 6.039938 2.415994 5.683506 0.000000 2.880044 8.532179 2.879697 7.075392 1.365467 8.284324 2.689794 7.582046 4.281164 2.789749 5.087832 5.005886 5.161305 2.416044 5.190599 2.416043 6.041741 1.394861 7.007475 1.394848 6.288443 0.000000 8.532167 2.879998 7.075194 2.879689 8.284315 1.365410 7.582022 2.689580 4.281103 5.041944 2.716101 5.077798 4.920273 5.190437 2.415964 6.041651 2.415900 7.007406 1.394835 6.288419 1.394929 7.115206 0.000000 3.584033 10.081118 3.583435 7.735986 1.398223 9.341595 1.221386 8.288228 6.342654 4.891266 6.847162 7.232824 7.153268 4.391503 6.601108 4.391441 7.819492 3.163107 8.540501 3.163216 7.441152 2.316640 8.369822 0.000000 10.081067 3.584034 7.735810 3.583375 9.341587 1.398282 8.288187 1.221285 6.342570 6.816261 4.820161 7.077531 7.156246 6.600958 4.391388 7.819385 4.391320 8.540400 3.163122 7.441120 3.163288 8.369830 2.316547 9.181007 0.000000 4.440845 11.455080 4.439900 9.089738 2.331093 10.724168 2.401953 9.533782 7.767019 6.295420 8.312704 8.572509 8.559868 5.739322 8.074944 5.739423 9.254125 4.422228 9.966102 4.422100 8.881988 3.586669 9.795376 1.478736 10.478488 0.000000 11.455211 4.440832 9.089767 4.439939 10.724369 2.331183 9.533955 2.402106 7.767052 8.281416 6.223052 8.478827 8.489558 8.074971 5.739330 9.254176 5.739379 9.966183 4.422290 8.882149 4.422288 9.795588 3.586685 10.478711 1.478900 11.732268 0.000000 5.380742 12.168604 5.377569 9.375635 3.584989 11.169171 2.858586 9.877950 8.748925 7.316195 9.139172 9.663676 9.516033 6.763313 8.745209 6.764113 10.088672 5.494976 10.670823 5.494013 9.410877 4.734121 10.356587 2.438843 10.825666 1.335945 11.981166 0.000000 12.168694 5.380760 9.375595 5.377607 11.169311 3.585091 9.878049 2.858712 8.748953 9.115346 7.246087 9.442095 9.588169 8.745197 6.763313 10.088704 6.764080 10.670859 5.495053 9.410973 5.494190 10.356748 4.734113 10.825823 2.438933 11.981091 1.336008 12.128895 0.000000 5.884169 6.343018 5.785322 7.519166 6.139851 7.464078 7.280231 7.811212 2.201648 2.706306 3.543621 1.098431 2.738351 3.350572 4.678032 3.422477 3.876445 4.472589 5.269486 4.417777 5.884229 4.889219 6.129143 7.194405 8.135186 8.453849 9.550019 9.622239 10.499215 0.000000 7.154293 4.936437 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6.094597 5.424789 7.574131 6.685788 8.347280 7.744491 4.889141 4.787637 4.597352 4.037248 2.601663 3.682465 3.426520 0.000000 2.981447 8.255269 5.851528 6.610905 4.613993 8.009502 5.299118 8.636821 2.826079 2.186172 4.063497 3.721976 2.538106 3.437657 4.288860 1.091821 5.351207 2.158637 6.506417 3.901828 5.667688 3.436005 6.666612 5.408222 8.869613 6.679862 10.207649 7.737780 11.274273 3.408145 4.465179 4.441574 2.205739 2.430941 3.616956 4.352552 3.666611 0.000000 8.255009 2.981441 6.610145 5.851553 8.009010 4.614350 8.634955 5.295663 2.826575 4.063184 2.186195 2.538885 3.723386 4.288425 3.437617 5.350954 1.091785 6.506031 2.158661 5.667073 3.901836 6.666080 3.436068 8.868040 5.405977 10.206731 6.679094 11.273248 7.736518 3.617829 2.206948 2.431791 4.466331 4.443275 3.410222 3.666101 4.352529 5.645250 0.000000 4.661319 12.494460 4.636948 10.034213 2.452108 11.873202 3.368610 11.101297 8.261212 6.718113 8.963379 8.736162 9.019652 6.113000 8.816792 6.122790 10.046713 4.750850 10.887538 4.744384 9.768648 3.862966 10.782525 2.198184 11.939940 1.094284 13.276704 2.156109 13.777868 8.395012 9.836554 8.548386 8.888575 8.900233 10.093867 6.874877 8.124847 6.876481 10.380638 0.000000 12.494639 4.662368 10.032557 4.636007 11.872878 2.452067 11.097870 3.368604 8.261413 8.962523 6.717953 9.020416 8.736961 8.815166 6.112675 10.046625 6.123089 10.887356 4.751229 9.767219 4.743908 10.781851 3.862917 11.937503 2.198176 13.275584 1.094283 13.776364 2.156117 10.094534 8.889834 8.901518 9.837351 8.549698 8.396178 8.122355 6.874301 10.381057 6.877005 13.914827 0.000000 6.315948 14.091807 6.299354 10.811776 4.511071 13.002160 4.058227 12.116570 10.155385 8.617246 10.649311 10.850948 10.840601 7.995518 10.218439 8.002709 11.773855 6.644012 12.429524 6.640866 10.974658 5.824944 12.078266 3.477076 12.942255 2.142999 14.143892 1.094671 14.513702 10.619706 11.942696 10.682661 10.817779 10.525418 11.913815 8.698330 9.433707 8.697982 12.263489 2.519643 14.800012 0.000000 5.715342 12.909043 5.721906 9.153423 4.082571 11.530920 2.697235 10.759636 9.148899 7.668128 9.473577 10.055128 9.775549 7.105487 8.856542 7.104707 10.637049 5.864392 11.179286 5.870490 9.510068 5.119589 10.678724 2.695999 11.498054 2.136163 12.640907 1.096359 13.039532 9.963578 11.111191 9.953600 9.889993 9.331152 10.817072 7.796147 8.024459 7.785948 11.252223 3.124813 13.247330 1.878349 0.000000 14.092552 6.315132 10.810114 6.300381 13.002356 4.511027 12.112981 4.058208 10.155462 10.648558 8.617143 10.840851 10.851699 10.216814 7.995998 11.774019 8.002328 12.429728 6.643598 10.973366 6.641339 12.077940 5.824957 12.939819 3.477071 14.143230 2.142996 14.512655 1.094668 11.914039 10.818304 10.526038 11.943343 10.684129 10.620709 9.431043 8.699023 12.264180 8.697405 14.800755 2.519646 15.459487 13.954447 0.000000 12.911285 5.711371 9.152688 5.726162 11.532706 4.082529 10.758036 2.697200 9.148886 9.473341 7.668087 9.774880 10.055924 8.855440 7.107215 10.638053 7.103202 11.180695 5.862661 9.509737 5.872431 10.679690 5.119660 11.497410 2.695990 12.642341 2.136158 13.040943 1.096357 10.816510 9.889144 9.330540 11.111750 9.955583 9.964278 8.021915 7.798835 11.253693 7.783528 13.250033 3.124813 13.957033 12.552547 1.878354 0.000000 0.1326802 0.0419621 0.0400599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 20503 NPrTT= 102072 LenC2= 16499 LenP2D= 50153. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 326 RedAO= T EigKep= 3.18D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 45 MxSgA2= 45. 1 Closed 1 1 1 -1162.16323202779 -1161.96690381915 0.196328208639 -1162.48875400444 -0.521850185284 -1162.55481885006 -0.066064845625 -1162.70726490436 -0.152446054296 -1162.71497508523 -0.007710180877 -1162.71612981061 -0.001154725380 -1162.71638731325 -0.000257502638 -1162.71640271590 -0.000015402650 -1162.71640334368 -0.000000627773 -1162.71640370302 -0.000000359346 -1162.71640373455 -0.000000031531 -1162.71640373587 -0.000000001319 -1162.71640373634 -0.000000000466 -1162.71640373641 -0.000000000075 -1162.71640373633 0.000000000084 -1162.71640374 16 1.123625470961e+03 -7.631113337749e+03 2.874553184292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341380 IEndB= 341380 NGot= 939524096 MDV= 939305959 LenX= 939305959 LenY= 939199242 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. -2.17977255e-02 6.71212493e-01 2.38582398e-03 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 35 35 35 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015991960 0.000089560 -0.012176887 -0.016425786 -0.000172945 0.012292305 0.003548572 -0.013123587 0.014129782 -0.003800519 -0.013414540 -0.014328068 0.020023153 -0.005142404 0.006764484 -0.020211525 -0.005387405 -0.006856511 -0.032930997 -0.003281384 -0.017326987 0.033063299 -0.003269312 0.017420779 -0.032808608 0.036393467 -0.004368793 0.000281181 0.002307179 -0.011390034 0.066793392 0.043688424 0.020418784 0.005117683 -0.003245058 -0.000155289 0.006896129 -0.006012339 0.002594824 -0.002554371 -0.005027749 0.009164946 -0.009633092 -0.026226916 -0.026460618 0.007479259 0.001743639 -0.006998153 -0.036920079 -0.005978103 0.019570286 -0.009592514 0.005176082 0.003601805 0.004451432 0.004360626 -0.001263462 -0.011421356 0.009571763 -0.001078754 0.009574040 0.005266320 -0.003258447 -0.010251144 0.013687231 -0.000546730 0.010328983 0.013726772 0.000397622 0.042978632 -0.018285502 0.011110906 -0.043075884 -0.018246601 -0.011298725 -0.003895555 0.012242159 0.004264252 0.003987012 0.012188491 -0.004166769 0.008310796 -0.018015935 -0.005257728 -0.008204500 -0.017985968 0.005227773 0.004913585 0.000868433 -0.002185709 -0.004891017 0.001292110 -0.001748895 -0.001128630 -0.003725546 0.004588639 0.005057375 0.003545667 0.000998044 0.000455477 -0.003835428 -0.004838034 -0.004338682 -0.000414728 0.002996226 -0.003536095 -0.001001943 0.002212394 0.004474859 -0.000401829 -0.001968647 -0.002337135 0.003233346 -0.002383849 0.004301296 0.004212903 0.002347958 0.002620677 0.006238291 0.004385899 -0.002667316 0.006260775 -0.004392758 0.005889598 -0.004942325 0.000274886 -0.006417188 -0.002007362 -0.003953186 -0.005881982 -0.004978869 -0.000281046 0.006385586 -0.001969459 0.003921484 0.066793392 0.013861810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1162.75238466817 -1162.75240491329 -0.000020245121 -1162.75240481903 0.000000094263 -1162.75240500276 -0.000000183734 -1162.75240505850 -0.000000055737 -1162.75240506898 -0.000000010486 -1162.75240506956 -0.000000000576 -1162.75240506963 -0.000000000075 -1162.75240506965 -0.000000000011 -1162.75240507 9 1.121791512575e+03 -7.504416758935e+03 2.812390098381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341380 IEndB= 341380 NGot= 939524096 MDV= 939305959 LenX= 939305959 LenY= 939199242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826606 -18.826601 -18.777918 -18.777915 -10.046735 -10.046729 -9.999121 -9.999110 -9.983132 -9.983115 -9.982260 -9.982257 -9.955502 -9.946415 -9.946408 -9.937775 -9.937773 -9.935541 -9.935528 -9.933924 -9.933919 -9.933405 -9.933404 -9.907223 -9.907210 -1.027432 -1.027429 -0.958069 -0.958064 -0.832085 -0.824289 -0.783330 -0.781028 -0.780852 -0.751018 -0.740986 -0.740178 -0.733740 -0.700058 -0.689758 -0.685104 -0.683068 -0.640323 -0.628321 -0.625358 -0.584790 -0.570677 -0.568875 -0.560710 -0.528624 -0.523905 -0.513441 -0.477379 -0.476012 -0.473375 -0.468077 -0.460988 -0.447236 -0.429996 -0.424559 -0.412227 -0.408734 -0.403663 -0.403495 -0.400635 -0.399602 -0.396921 -0.396070 -0.395779 -0.393553 -0.376509 -0.375684 -0.372229 -0.364900 -0.353471 -0.352515 -0.346056 -0.344390 -0.340706 -0.336033 -0.324991 -0.320770 -0.312660 -0.307970 -0.307292 -0.283238 -0.282981 -0.275838 -0.269455 -0.267403 -0.267126 -0.267074 -0.265835 -0.259431 -0.259422 -0.252868 -0.251861 -0.234380 -0.230990 -0.230278 -0.226212 -0.106355 -0.106352 -0.076588 -0.075520 -0.071309 -0.068110 -0.065286 -0.060239 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0.37465 -0.50497 0.36794 0.03347 -0.45416 0.89151 1.07922 -0.64789 -0.00004 -0.01721 -0.11401 -0.03801 -0.03348 -0.26112 0.12854 0.11731 -0.15449 0.17412 -0.14436 -0.09378 -0.05408 0.08939 -0.13301 -0.30907 -0.52831 0.48346 -0.03191 0.12807 -0.11318 -0.01135 -0.33251 -0.64894 -0.27155 0.11604 0.59526 -0.21927 0.39803 0.10012 -0.02380 0.02834 0.25905 -0.25337 0.01083 -0.28243 0.29244 0.12904 0.04385 0.15245 0.12341 -0.10193 0.00095 -0.08533 0.06444 -0.37526 -0.42254 -0.24036 0.22399 -0.33360 0.31003 0.47334 -1.98849 1.93777 0.26906 0.16981 0.09567 1.80332 1.81533 -0.08626 0.24612 0.19035 -0.06499 0.06083 -0.05446 0.20879 0.21495 0.03755 0.03516 0.00154 -0.00090 -0.01744 -0.05779 -0.05837 0.02098 -0.02924 0.02840 0.00361 -0.00015 -0.00034 0.00444 0.00272 0.00642 0.02248 -0.05143 0.05486 -0.03031 -0.00174 -0.00098 0.00737 0.01180 -0.01253 0.01398 -0.01275 0.01808 0.01767 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.21488 0.79114 1.09305 1.35240 1.20901 0.30366 0.52125 0.40907 0.01750 0.02506 0.02067 1.21488 0.79115 1.09181 1.35371 1.20894 0.30292 0.52201 0.40903 0.01744 0.02511 0.02066 1.21509 0.79178 1.38217 1.12185 1.14997 0.52243 0.33687 0.36666 0.02591 0.01761 0.01749 1.21509 0.79177 1.38211 1.12155 1.15032 0.52251 0.33651 0.36698 0.02590 0.01761 0.01751 1.13237 0.85927 0.94682 0.91642 1.11816 1.08392 1.22606 0.32587 0.27037 0.41564 1.13237 0.85927 0.94681 0.91640 1.12026 1.08265 1.22525 0.32785 0.26922 0.41482 1.13255 0.85910 0.98085 0.85222 1.14264 1.18601 1.04304 0.31033 0.38844 0.29206 1.13255 0.85910 0.98085 0.85222 1.14054 1.18756 1.04358 0.30948 0.38961 0.29174 1.17436 0.81378 0.72059 0.58601 0.84194 0.85857 0.87607 0.06382 0.02832 0.03732 1.17443 0.81385 0.75456 0.42891 0.88374 0.84662 0.84077 -0.10939 -0.05067 -0.07866 1.17443 0.81385 0.75454 0.42901 0.88321 0.84707 0.84081 -0.10850 -0.05130 -0.07897 1.17425 0.81422 0.72334 0.72447 0.93023 0.89941 0.87674 0.24077 0.20312 0.16024 1.17425 0.81422 0.72335 0.72443 0.93027 0.89946 0.87665 0.24130 0.20272 0.16010 1.17434 0.81392 0.75048 0.54513 0.91358 0.85526 0.86158 0.15014 0.09954 0.18670 1.17434 0.81392 0.75048 0.54506 0.91327 0.85553 0.86167 0.15126 0.09825 0.18674 1.17433 0.81392 0.74806 0.56979 0.88185 0.87612 0.87489 0.02644 0.20672 0.21395 1.17433 0.81392 0.74806 0.56989 0.88147 0.87652 0.87487 0.02769 0.20565 0.21392 1.17448 0.81386 0.73581 0.77633 0.83219 0.88468 0.82073 0.09296 0.15627 0.10954 1.17448 0.81386 0.73582 0.77614 0.83126 0.88561 0.82070 0.09277 0.15620 0.10958 1.17448 0.81386 0.73647 0.78036 0.92772 0.80541 0.80492 0.14298 0.11648 0.10213 1.17448 0.81386 0.73646 0.78060 0.92705 0.80598 0.80500 0.14329 0.11616 0.10236 1.17434 0.81394 0.76332 0.31293 0.80123 0.85917 0.89575 -0.07037 -0.03188 -0.12445 1.17434 0.81394 0.76333 0.31291 0.80222 0.85813 0.89581 -0.07140 -0.03097 -0.12430 1.17470 0.81398 0.81224 0.25036 0.88853 0.76487 0.77412 0.08451 0.10676 0.10679 1.17470 0.81398 0.81224 0.25035 0.88760 0.76561 0.77431 0.08469 0.10689 0.10648 1.17442 0.81416 0.76513 0.47428 0.85604 0.89200 0.86004 0.10018 0.06536 0.16860 1.17442 0.81416 0.76513 0.47428 0.85566 0.89172 0.86069 0.10192 0.06422 0.16800 1.17451 0.81422 0.76788 0.60167 0.90189 0.86595 0.81388 0.20299 0.12906 0.19292 1.17451 0.81422 0.76788 0.60167 0.90029 0.86655 0.81489 0.20353 0.12882 0.19262 0.51044 0.24473 0.51179 0.27024 0.51138 0.25125 0.51180 0.27025 0.51139 0.25125 0.51045 0.24470 0.51067 0.21375 0.51068 0.21374 0.51330 0.21803 0.51331 0.21799 0.50928 0.23165 0.50928 0.23165 0.51118 0.25646 0.50678 0.24563 0.51119 0.25646 0.50678 0.24563 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 Br Br Br Br O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.042307 0.042331 0.052163 0.052147 -0.294888 -0.294898 -0.187239 -0.187242 -0.000785 0.495848 0.495852 -0.746781 -0.746744 -0.350666 -0.350515 -0.386069 -0.386322 -0.396852 -0.396416 -0.404818 -0.405245 0.606013 0.606001 0.223146 0.223143 -0.170195 -0.170205 -0.464980 -0.464974 0.244829 0.217972 0.237372 0.217951 0.237355 0.244855 0.275580 0.275579 0.268674 0.268706 0.259063 0.259065 0.232355 0.247584 0.232356 0.247585 0.00000 -2.54303191e-03 6.54635425e-01 -5.93297689e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0065 1.6639 -0.0015 1.6639 -173.6083 -185.3567 -209.1240 0.0412 3.2018 -0.0003 15.7547 4.0063 -19.7610 0.0412 3.2018 -0.0003 6.3055 -28.3475 0.2173 -0.7047 -235.6086 0.3034 1.3439 5.1080 -0.0370 -17.1419 -16406.9389 -4645.5022 -2419.2664 -23.3000 393.2013 -20.5808 1.7203 289.2661 2.4565 -3228.2869 -3735.7237 -1199.4848 1.4269 51.6566 -10.3886 0 -1162.7524051 5.33E-9 4.482E-5 11.7132261,2.9785994,-14.6918256,0.0306367,2.3804413,-0.0002017 C01 [X(C21H16Br4O4)] -0.002543 0.6546354 -0.0005933 @ -0.000003515 -0.000001022 -0.000003247 0.000003444 0.000001263 0.000010269 0.000001137 -0.000000892 -0.000001801 -0.000003345 0.000006434 0.000005601 0.000007669 -0.000098334 -0.000007357 -0.000068235 -0.000025917 0.000097002 -0.000064689 -0.000075719 0.000020416 -0.000015128 0.000018061 0.000094888 -0.000108749 0.000060904 -0.000032312 0.000098895 -0.000057674 0.000021600 0.000043425 0.000046160 0.000081991 0.000019059 -0.000044402 -0.000005335 0.000010089 -0.000032126 0.000021733 -0.000019490 0.000028644 0.000000311 -0.000062215 -0.000073688 -0.000064588 0.000000926 0.000004447 -0.000016909 0.000013300 -0.000001273 -0.000031520 0.000002453 -0.000009114 0.000005599 -0.000009217 -0.000021911 -0.000034646 0.000018534 -0.000000835 -0.000005985 0.000037037 0.000003569 -0.000009277 -0.000028634 0.000001448 -0.000010879 0.000013383 0.000026349 0.000040765 0.000108113 0.000234597 -0.000064777 0.000098442 -0.000016045 -0.000246159 -0.000029908 -0.000071245 0.000029274 -0.000037502 0.000009884 0.000073304 0.000003485 -0.000002633 0.000006686 -0.000011717 0.000007148 0.000005654 -0.000007811 0.000012242 0.000004140 -0.000002655 0.000009151 0.000007807 -0.000012608 0.000000327 -0.000006286 -0.000002158 0.000008311 0.000005622 -0.000019667 -0.000005465 0.000000512 -0.000004075 0.000009271 -0.000009787 0.000008484 0.000001289 -0.000000817 0.000000212 0.000010008 0.000012771 0.000001949 -0.000004913 0.000012203 0.000015492 0.000009010 0.000003801 -0.000002114 0.000004522 -0.000000405 0.000001644 0.000006280 0.000001120 -0.000000858 0.000010393 -0.000011830 -0.000009145 0.000005335 -0.000001993 0.000009408 0.000000554 -0.000002616 0.000006855 0.000007607 0.000005456 635.8383000000002 Gaussian 09 GINC-KIMIK2068 CBGUSER 000062093 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H16Br4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 635.8383000000002 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24049.inp" -scrdir="/scratch/" chk=000062093-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 000062093 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 79 79 79 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000248 0.000059 0.082341 0.025766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.326488e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2407.4827233084 326 740 326 101 101 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 45 45 45 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 0 635.8383000000002 0.000000 10.783701 0.000000 5.814359 8.271199 0.000000 8.272366 5.814482 7.094439 0.000000 3.138173 10.220269 3.133861 8.011218 0.000000 10.220629 3.138868 8.010056 3.133326 9.700734 0.000000 3.915688 10.408375 3.960678 6.915551 2.358246 9.172337 0.000000 10.411236 3.909884 6.915687 3.966789 9.174921 2.358255 8.657328 0.000000 5.497071 5.497499 5.457365 5.457245 5.814006 5.814240 6.476036 6.476059 0.000000 4.243787 6.589349 4.248426 5.619004 4.268386 6.541462 5.028177 6.802753 1.549031 0.000000 6.589813 4.243730 5.619541 4.248298 6.542156 4.268273 6.802570 5.028216 1.549332 2.538110 0.000000 6.232272 5.511812 5.788027 6.791754 6.371459 6.604792 7.466365 7.115883 1.558229 2.500778 2.580808 0.000000 5.511025 6.233626 6.791664 5.787785 6.604132 6.372250 7.116956 7.467223 1.558279 2.580436 2.501033 2.520218 0.000000 4.757595 6.527519 2.910746 5.661982 3.746836 6.467473 4.566351 6.228475 2.560626 1.419947 3.001866 3.150781 3.891987 0.000000 6.528401 4.757628 5.663015 2.910792 6.468828 3.746664 6.229055 4.568968 2.560471 3.001719 1.419790 3.892026 3.150185 3.348166 0.000000 2.911025 7.915990 4.760016 6.295540 3.750531 7.661950 4.551453 8.010832 2.595437 1.414862 3.737771 3.487797 2.921796 2.437583 3.952911 0.000000 7.916100 2.910970 6.295028 4.760076 7.661890 3.750771 8.009318 4.549212 2.595897 3.737454 1.414895 2.922426 3.488965 3.952384 2.437612 5.026926 0.000000 1.951539 8.981231 4.228182 6.933069 2.457423 8.564326 3.472924 8.624138 3.884670 2.449412 4.887332 4.643696 4.327959 2.806106 4.929914 1.408953 6.160622 0.000000 8.981467 1.951537 6.932241 4.228246 8.564288 2.457766 8.622067 3.470095 3.885046 4.886868 2.449351 4.328606 4.644815 4.929023 2.806141 6.160666 1.408952 7.220026 0.000000 4.232340 7.789807 1.949705 6.365558 2.459236 7.518941 3.497721 7.008823 3.859829 2.452221 4.351573 4.395776 5.028290 1.404581 4.460825 2.810330 5.322914 2.423345 6.206252 0.000000 7.790712 4.232384 6.365853 1.949723 7.519998 2.458893 7.008379 3.500946 3.859859 4.351210 2.452096 5.028549 4.395778 4.460191 1.404648 5.323376 2.810373 6.206973 2.423367 5.487284 0.000000 2.916671 8.952296 2.916744 6.984824 1.410956 8.524764 2.788216 8.197991 4.406522 2.859228 5.163034 5.040864 5.231004 2.457788 5.168008 2.460100 6.311428 1.411728 7.266280 1.416298 6.302331 0.000000 8.952831 2.916787 6.984222 2.916739 8.525115 1.410948 8.196232 2.788392 4.406738 5.162511 2.859116 5.231503 5.041546 5.166993 2.457806 6.311632 2.460154 7.266546 1.411799 6.301706 1.416247 7.287527 0.000000 3.663853 10.839444 3.677748 7.893612 1.440730 9.919003 1.243543 9.317817 6.684553 5.153219 7.208009 7.457332 7.400226 4.615204 6.858255 4.612367 8.375313 3.333298 9.118212 3.343595 7.754671 2.447402 8.861915 0.000000 10.841658 3.659691 7.893225 3.682168 9.920761 1.440711 9.317149 1.243547 6.684676 7.207927 5.153162 7.399733 7.458264 6.857390 4.616884 8.376456 4.610886 9.119716 3.331310 7.754582 3.345771 8.863007 2.447484 10.054756 0.000000 4.525938 12.185354 4.517960 9.287205 2.368755 11.308780 2.459703 10.562878 8.060243 6.514782 8.634345 8.715747 8.782441 5.921544 8.324145 5.925953 9.764672 4.571110 10.514476 4.571478 9.198349 3.693384 10.277644 1.480590 11.363425 0.000000 12.186448 4.524607 9.285985 4.519508 11.309364 2.368720 10.560379 2.459696 8.060380 8.633787 6.514679 8.782609 8.716581 8.322772 5.922150 9.765098 5.925447 10.515014 4.570487 9.197424 4.572159 10.277703 3.693399 11.361861 1.480587 12.653916 0.000000 5.501376 13.086949 5.495541 9.740448 3.652618 11.954177 2.964898 11.143394 9.149586 7.622308 9.607384 9.911996 9.826477 7.024716 9.142740 7.028289 10.750954 5.701184 11.394650 5.702356 9.899224 4.886113 11.022260 2.470142 11.935200 1.358444 13.145248 0.000000 13.088303 5.499300 9.739207 5.497874 11.955014 3.652583 11.140755 2.964881 9.149654 9.606861 7.622232 9.826397 9.912792 9.141355 7.025673 10.751479 7.027489 11.395357 5.700257 9.898349 5.703413 11.022474 4.886155 11.933595 2.470142 13.145467 1.358448 13.560268 0.000000 5.729092 6.597166 5.957251 7.625175 6.110183 7.666877 7.456253 8.141869 2.189171 2.682662 3.526252 1.103874 2.794834 3.443842 4.719932 3.277769 4.017403 4.336615 5.425163 4.461334 5.958705 4.859986 6.279305 7.305290 8.460686 8.477507 9.855230 9.728217 10.891939 0.000000 7.152653 5.115019 6.814049 7.098290 7.466752 6.547879 8.494369 7.306946 2.212746 3.481459 2.890369 1.105095 2.712801 4.183845 4.269631 4.413900 2.841414 5.653216 4.185517 5.474140 5.253487 6.125389 5.245578 8.533647 7.449450 9.808653 8.750907 10.994599 9.849416 1.782962 0.000000 6.648709 5.246207 5.193351 6.928177 6.257620 6.526462 7.437690 6.695621 2.220752 2.794999 2.835279 1.104459 3.503717 2.913450 4.132730 3.964047 2.913196 4.911270 4.223764 4.113821 5.134707 4.998947 5.198022 7.365213 7.130981 8.568213 8.546714 9.772388 9.486075 1.783509 1.795909 0.000000 5.113862 7.153838 7.098051 6.813879 6.546834 7.467490 7.308440 8.494934 2.212659 2.890106 3.481645 2.712385 1.105095 4.269689 4.183359 2.840552 4.414822 4.184570 5.654155 5.253165 5.474156 5.244844 6.125982 7.450121 8.534387 8.750554 9.809384 9.849403 10.995245 2.534934 2.936947 3.770684 0.000000 5.245066 6.650647 6.927573 5.193464 6.525311 6.258968 6.696794 7.439957 2.220773 2.834461 2.795603 3.503642 1.104445 4.132066 2.913167 2.912297 3.965646 4.222736 4.912963 5.133868 4.114301 5.197036 5.000229 7.131343 7.367387 8.546201 8.569885 9.485893 9.774099 3.780759 3.771217 4.391035 1.795721 0.000000 6.596283 5.731056 7.625292 5.956765 7.666308 6.111256 8.142731 7.456790 2.189284 3.525912 2.682735 2.795263 1.103845 4.720026 3.442871 4.016761 3.279331 5.424516 4.338135 5.958577 4.461130 6.278879 4.860814 8.461065 7.306052 9.855069 8.478483 10.891994 9.729116 3.234192 2.535870 3.781479 1.782983 1.783670 0.000000 5.851609 5.667101 2.996403 5.475380 4.620286 5.811232 5.328021 5.393407 2.753679 2.184184 2.744332 3.129465 4.258569 1.094159 3.220471 3.433798 3.355069 3.900095 4.213700 2.163313 4.106722 3.441699 4.558379 5.422347 6.092256 6.684922 7.571623 7.743048 8.344688 3.684447 4.038442 2.603373 4.787985 4.596797 4.889466 0.000000 5.668457 5.851630 5.477416 2.996360 5.813485 4.619964 5.395716 5.331873 2.753340 2.744549 2.184111 4.258435 3.127990 3.221142 1.094144 3.356003 3.433843 4.215266 3.900115 4.108251 2.163320 4.560281 3.441667 6.094597 5.424789 7.574131 6.685788 8.347280 7.744490 4.889141 4.787636 4.597352 4.037248 2.601662 3.682465 3.426520 0.000000 2.981446 8.255270 5.851528 6.610906 4.613993 8.009502 5.299118 8.636822 2.826079 2.186172 4.063498 3.721977 2.538106 3.437657 4.288861 1.091820 5.351207 2.158636 6.506417 3.901828 5.667688 3.436004 6.666613 5.408222 8.869614 6.679862 10.207650 7.737780 11.274274 3.408145 4.465179 4.441574 2.205739 2.430942 3.616956 4.352553 3.666611 0.000000 8.255009 2.981440 6.610144 5.851554 8.009011 4.614351 8.634955 5.295662 2.826576 4.063185 2.186195 2.538885 3.723387 4.288425 3.437617 5.350954 1.091785 6.506031 2.158661 5.667073 3.901836 6.666081 3.436069 8.868040 5.405977 10.206732 6.679094 11.273248 7.736518 3.617829 2.206948 2.431790 4.466331 4.443275 3.410222 3.666102 4.352530 5.645251 0.000000 4.661319 12.494459 4.636948 10.034212 2.452108 11.873202 3.368610 11.101297 8.261211 6.718112 8.963379 8.736162 9.019652 6.113000 8.816793 6.122791 10.046713 4.750850 10.887538 4.744384 9.768647 3.862966 10.782524 2.198184 11.939940 1.094284 13.276704 2.156109 13.777868 8.395012 9.836554 8.548386 8.888575 8.900233 10.093867 6.874876 8.124847 6.876481 10.380638 0.000000 12.494639 4.662368 10.032557 4.636007 11.872878 2.452067 11.097870 3.368604 8.261413 8.962523 6.717952 9.020416 8.736961 8.815166 6.112675 10.046625 6.123089 10.887356 4.751229 9.767218 4.743908 10.781851 3.862917 11.937503 2.198176 13.275584 1.094283 13.776364 2.156116 10.094533 8.889834 8.901518 9.837350 8.549697 8.396178 8.122355 6.874301 10.381057 6.877004 13.914826 0.000000 6.315949 14.091807 6.299354 10.811776 4.511071 13.002160 4.058227 12.116570 10.155385 8.617246 10.649312 10.850949 10.840601 7.995518 10.218440 8.002710 11.773856 6.644013 12.429524 6.640866 10.974658 5.824944 12.078266 3.477077 12.942255 2.142999 14.143892 1.094671 14.513702 10.619706 11.942696 10.682662 10.817779 10.525419 11.913816 8.698330 9.433707 8.697983 12.263490 2.519643 14.800012 0.000000 5.715342 12.909043 5.721906 9.153423 4.082572 11.530920 2.697235 10.759636 9.148899 7.668128 9.473577 10.055129 9.775549 7.105488 8.856543 7.104707 10.637050 5.864392 11.179286 5.870490 9.510068 5.119589 10.678724 2.695999 11.498054 2.136162 12.640907 1.096358 13.039532 9.963578 11.111190 9.953600 9.889993 9.331152 10.817072 7.796146 8.024459 7.785948 11.252224 3.124813 13.247330 1.878349 0.000000 14.092552 6.315131 10.810114 6.300381 13.002357 4.511028 12.112981 4.058207 10.155462 10.648558 8.617142 10.840851 10.851700 10.216814 7.995998 11.774019 8.002329 12.429728 6.643599 10.973366 6.641340 12.077941 5.824957 12.939819 3.477071 14.143230 2.142996 14.512655 1.094668 11.914039 10.818304 10.526038 11.943343 10.684129 10.620709 9.431043 8.699023 12.264181 8.697405 14.800755 2.519647 15.459487 13.954447 0.000000 12.911285 5.711371 9.152687 5.726161 11.532706 4.082529 10.758036 2.697200 9.148885 9.473341 7.668086 9.774880 10.055924 8.855440 7.107215 10.638053 7.103202 11.180695 5.862661 9.509736 5.872432 10.679690 5.119660 11.497410 2.695990 12.642342 2.136158 13.040942 1.096357 10.816509 9.889144 9.330539 11.111750 9.955583 9.964278 8.021914 7.798835 11.253693 7.783527 13.250032 3.124812 13.957033 12.552546 1.878354 0.000000 C21H16Br4O4 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 0 635.8383000000002 0.1326802 0.0419621 0.0400599 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= 20503 NPrTT= 102072 LenC2= 16499 LenP2D= 50153. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 326 RedAO= T EigKep= 3.18D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 45 MxSgA2= 45. 1 Closed 1 1 1 -1162.24418611498 -1161.99224815121 0.251937963776 -1162.51534728171 -0.523099130507 -1162.57751531008 -0.062168028370 -1162.73097695567 -0.153461645586 -1162.75005642938 -0.019079473707 -1162.75191643167 -0.001860002295 -1162.75233251692 -0.000416085244 -1162.75236357300 -0.000031056084 -1162.75236471154 -0.000001138538 -1162.75236486379 -0.000000152254 -1162.75236487420 -0.000000010406 -1162.75236487604 -0.000000001846 -1162.75236487624 -0.000000000191 -1162.75236487635 -0.000000000114 -1162.75236487633 0.000000000024 -1162.75236488 16 1.121791608892e+03 -7.504416989875e+03 2.812390292799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341908 IEndB= 341908 NGot= 402653184 MDV= 402434519 LenX= 402434519 LenY= 402327802 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. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652404 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= 680000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 137 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 6.30D+02 9.82D+00. AX will form 137 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 2.21D+02 2.97D+00. 135 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 1.02D+00 1.03D-01. 135 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 1.00D-03 2.05D-03. 112 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 2.28D-07 2.93D-05. 21 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 3.67D-11 3.83D-07. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 9.03D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 678 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.005 -0.094 312.977 -42.879 -0.015 246.122 622.356 -0.200 554.669 -82.273 -0.022 474.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11252.200S Sat Jun 3 07:45:12 2017 -18.82661 -18.82660 -18.77792 -18.77791 -10.04673 -10.04673 -9.99912 -9.99911 -9.98313 -9.98311 -9.98226 -9.98225 -9.95550 -9.94642 -9.94641 -9.93777 -9.93777 -9.93554 -9.93553 -9.93392 -9.93392 -9.93341 -9.93341 -9.90723 -9.90722 -1.02743 -1.02743 -0.95807 -0.95806 -0.83208 -0.82428 -0.78333 -0.78102 -0.78085 -0.75101 -0.74098 -0.74018 -0.73374 -0.70006 -0.68976 -0.68510 -0.68307 -0.64033 -0.62832 -0.62536 -0.58479 -0.57067 -0.56887 -0.56071 -0.52862 -0.52390 -0.51344 -0.47738 -0.47601 -0.47337 -0.46807 -0.46099 -0.44723 -0.43000 -0.42456 -0.41222 -0.40873 -0.40366 -0.40350 -0.40063 -0.39960 -0.39692 -0.39607 -0.39578 -0.39355 -0.37651 -0.37568 -0.37223 -0.36490 -0.35347 -0.35252 -0.34605 -0.34439 -0.34071 -0.33603 -0.32499 -0.32077 -0.31266 -0.30796 -0.30729 -0.28324 -0.28298 -0.27583 -0.26945 -0.26740 -0.26713 -0.26707 -0.26583 -0.25942 -0.25942 -0.25287 -0.25186 -0.23438 -0.23099 -0.23028 -0.22621 -0.10636 -0.10635 -0.07658 -0.07552 -0.07131 -0.06811 -0.06528 -0.06024 -0.03914 -0.03883 0.00937 0.00954 0.02535 0.03549 0.03555 0.03745 0.04156 0.04387 0.05507 0.05654 0.05763 0.05893 0.06118 0.06339 0.06717 0.07148 0.07469 0.08139 0.09254 0.09738 0.10488 0.10736 0.11147 0.11600 0.11818 0.12572 0.12857 0.13237 0.13389 0.14485 0.14911 0.14982 0.16233 0.16508 0.17044 0.17343 0.18360 0.18454 0.18606 0.19068 0.19339 0.19947 0.20215 0.20508 0.21510 0.22269 0.22411 0.22854 0.25504 0.25569 0.25764 0.26784 0.27080 0.27134 0.27794 0.28018 0.28506 0.28912 0.29173 0.29808 0.30293 0.30648 0.31036 0.31147 0.31673 0.32175 0.33651 0.34016 0.34066 0.34935 0.35122 0.35729 0.35988 0.36190 0.36292 0.36381 0.37368 0.37504 0.38250 0.38440 0.38659 0.38994 0.39189 0.39448 0.40168 0.40369 0.41041 0.41380 0.41471 0.41596 0.42437 0.42533 0.42920 0.43876 0.44297 0.44498 0.45190 0.45234 0.45795 0.46171 0.46774 0.47487 0.47632 0.47908 0.47954 0.49158 0.49268 0.49981 0.50456 0.50702 0.50851 0.52922 0.53127 0.54232 0.55261 0.56085 0.56488 0.57114 0.57528 0.59152 0.59161 0.60769 0.61379 0.61922 0.63361 0.63572 0.64560 0.68913 0.72098 0.72313 0.73195 0.73445 0.73789 0.75368 0.78407 0.78544 0.79201 0.80888 0.81845 0.84193 0.85197 0.86582 0.86611 0.87462 0.88151 0.88416 0.88642 0.89472 0.89617 0.91788 0.94504 0.96600 0.96750 0.98573 1.00740 1.01331 1.01579 1.03125 1.04419 1.05628 1.06219 1.06644 1.07931 1.08602 1.08947 1.11073 1.12481 1.13711 1.14708 1.15991 1.16105 1.16957 1.17158 1.19835 1.23781 1.28064 1.34021 1.34108 1.42164 1.43041 1.46829 1.47084 1.68308 1.68707 1.76355 1.76807 7.68667 7.74287 8.31374 8.32248 22.25849 22.29701 22.30565 22.34178 22.48331 22.48420 22.53422 22.54659 22.54679 22.55542 22.59249 22.61241 22.64313 22.65147 22.65458 22.66072 22.68992 22.70906 22.72758 22.78121 22.78295 41.52632 41.52871 41.54523 41.54624 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 Br Br Br Br O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.042248 0.042276 0.052130 0.052114 -0.294877 -0.294885 -0.187243 -0.187246 -0.000958 0.495877 0.495874 -0.746801 -0.746769 -0.350594 -0.350467 -0.386164 -0.386409 -0.396661 -0.396246 -0.404690 -0.405113 0.605808 0.605816 0.223173 0.223167 -0.170171 -0.170174 -0.464991 -0.464992 0.244850 0.217980 0.237377 0.217961 0.237360 0.244881 0.275591 0.275592 0.268678 0.268711 0.259052 0.259053 0.232361 0.247581 0.232364 0.247581 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 Br Br Br Br O O O O C C C C C C C C C C C C C C C C C C C C C 0.042248 0.042276 0.052130 0.052114 -0.294877 -0.294885 -0.187243 -0.187246 -0.000958 0.495877 0.495874 -0.046594 -0.046566 -0.075003 -0.074876 -0.117486 -0.117698 -0.396661 -0.396246 -0.404690 -0.405113 0.605808 0.605816 0.223173 0.223167 0.088880 0.088879 0.014950 0.014952 0.00000 -1.99975832e-04 6.54585045e-01 -1.76914004e-04 4.01005205e+02 -9.42110920e-02 3.12976558e+02 -4.28793579e+01 -1.54712263e-02 2.46121862e+02 -8.4951 -4.0148 -0.0007 -0.0005 -0.0002 2.6469 9.3295 9.4117 16.0213 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.1067 9.3875 16.0051 17.9414 20.0859 31.3816 39.6612 48.8280 49.1758 82.6005 90.8926 98.1382 99.1070 114.9082 120.7111 121.3720 127.4005 135.6661 160.9659 184.9340 188.6942 210.0504 211.0516 233.5611 242.2768 249.7566 257.0627 258.4509 281.4618 288.1028 301.1393 306.0624 319.5146 349.2479 367.5525 390.4211 405.5995 425.3704 455.0793 474.5486 485.1623 494.7891 504.1123 506.6034 544.8491 555.7355 589.6071 605.1803 609.7019 659.2764 667.8589 685.1180 713.7755 715.4777 724.0963 744.0618 768.1278 768.1622 770.4033 802.4882 827.9976 858.3590 873.1973 883.6604 887.6977 901.6817 904.9198 936.4423 936.9374 999.2162 999.2449 1001.3881 1001.4074 1009.2546 1030.9095 1033.4101 1047.5675 1049.7749 1076.7661 1077.7963 1105.3439 1127.4463 1143.3505 1202.0204 1210.4443 1215.4417 1215.9126 1231.9326 1245.9746 1288.4934 1288.5973 1343.5291 1348.5366 1373.5195 1376.8887 1386.6800 1404.3886 1410.5198 1410.8697 1437.8763 1440.3605 1467.4651 1477.9268 1489.0010 1490.9674 1540.6980 1545.5181 1584.8355 1587.8328 1639.3571 1639.4790 1668.6468 1668.9906 2981.7310 2984.5664 3079.1164 3080.2379 3088.5017 3088.8723 3106.6017 3106.6366 3156.4684 3156.6253 3165.9566 3165.9824 3178.7022 3179.0926 3222.7349 3222.7807 10.4097 13.3078 8.7435 8.5851 10.4144 7.2859 12.1363 5.7547 6.0148 7.4897 11.8736 5.6404 31.5701 17.0639 2.8764 2.5313 5.6782 6.1029 7.1752 4.5541 4.5091 6.1349 7.2557 6.2314 6.3784 2.6314 8.3387 9.0716 4.8979 1.4969 5.0494 2.1373 1.1500 4.5082 3.7161 5.2316 4.7702 5.6164 4.0211 2.5378 2.0952 2.8388 5.1425 5.1422 5.5075 5.5135 4.3893 7.1436 6.6451 3.3389 3.5262 4.8666 8.2154 10.1632 3.4653 5.1237 3.2228 3.2053 6.1803 6.0727 3.9807 5.4966 4.3426 1.6303 1.5822 1.4225 1.3831 2.3854 1.4655 1.4045 1.4053 1.0765 1.0761 1.2997 4.7449 4.4422 2.8082 2.6459 1.9941 2.0998 2.1662 2.2024 4.0871 1.8843 1.6750 2.0218 1.7771 5.7612 4.8178 1.3958 1.3977 5.4724 5.1671 2.7213 3.9458 1.3621 1.1996 1.2307 1.2240 3.0850 3.1995 1.0668 1.0617 1.0702 1.0502 8.6000 8.7564 7.3782 7.3165 4.6996 4.7064 11.0892 11.0733 1.0352 1.0360 1.1001 1.1007 1.0996 1.0999 1.0605 1.0605 1.0922 1.0921 1.0959 1.0959 1.0917 1.0917 1.1158 1.1158 0.0003 0.0007 0.0013 0.0016 0.0025 0.0042 0.0112 0.0081 0.0086 0.0301 0.0578 0.0320 0.1827 0.1327 0.0247 0.0220 0.0543 0.0662 0.1095 0.0918 0.0946 0.1595 0.1904 0.2003 0.2206 0.0967 0.3247 0.3570 0.2286 0.0732 0.2698 0.1180 0.0692 0.3240 0.2958 0.4698 0.4624 0.5987 0.4906 0.3367 0.2906 0.4095 0.7700 0.7776 0.9633 1.0033 0.8990 1.5415 1.4554 0.8551 0.9267 1.3459 2.4660 3.0653 1.0705 1.6713 1.1204 1.1144 2.1612 2.3041 1.6079 2.3861 1.9509 0.7500 0.7346 0.6814 0.6673 1.2325 0.7580 0.8262 0.8267 0.6360 0.6358 0.7800 2.9711 2.7951 1.8157 1.7180 1.3622 1.4372 1.5593 1.6494 3.1480 1.6041 1.4459 1.7597 1.5480 5.1515 4.4068 1.3653 1.3674 5.8200 5.5363 3.0248 4.4074 1.5432 1.3940 1.4427 1.4355 3.7580 3.9108 1.3535 1.3664 1.3980 1.3755 12.0277 12.3232 10.9186 10.8683 7.4414 7.4534 18.1920 18.1734 5.4225 5.4370 6.1453 6.1529 6.1798 6.1830 6.0300 6.0301 6.4115 6.4112 6.4717 6.4719 6.4992 6.5009 6.8278 6.8280 0.0637 0.0029 0.1986 0.0080 0.0187 0.7579 0.1703 5.4745 2.2265 0.9308 1.2838 0.0747 0.0084 0.0029 0.1677 0.0152 1.2469 0.9577 0.2622 0.3039 0.0012 0.3131 0.1222 2.2857 3.0834 0.3098 0.8785 0.0777 4.5278 3.6649 5.9278 2.8344 1.3680 5.4111 0.6906 0.5067 0.4777 6.2014 6.0168 0.2388 0.1848 0.0490 0.2668 0.0081 3.7789 2.5602 2.9155 12.5235 0.6360 4.6001 11.2145 0.0022 95.5127 38.5069 15.3624 0.0059 32.0626 12.7643 28.6705 34.9883 63.0073 41.9743 0.7991 16.0116 21.9240 7.1963 5.2225 3.8058 6.7305 46.5379 16.0871 55.3028 25.3372 1.7006 130.4913 136.0602 347.1301 355.9104 105.9022 207.4241 7.9288 6.8424 5.1019 16.1710 3.9059 21.9983 1.6023 93.3076 196.8761 29.3595 27.0715 40.6851 6.6220 17.1449 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