Gaussian 09 GINC-KIMIK2030 CBGUSER 000066501 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 376.2757999999997 0 1 AuxInfo=1/0/N:29,30,25,27,26,28,17,18,21,23,22,24,13,14,15,16,19,20,7,8,11,12,5,6,10,9,4,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:46OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s5s6;s4s7s8;s1s5;s2s6;s7;s8;s11;s12;s13s15;s14s16;s1;s2;s19;s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13169.inp" -scrdir="/scratch/" chk=000066501.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 000066501 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 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 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 11 19 12 20 9 10 7 9 11 8 9 12 10 13 10 14 15 16 17 31 18 32 17 33 18 34 35 36 21 23 22 24 25 37 26 38 27 39 28 40 29 41 30 42 29 43 30 44 45 46 1.3635 1.3837 1.3636 1.3836 1.2243 1.2248 1.3966 1.4771 1.4001 1.3964 1.4772 1.4001 1.4771 1.4001 1.4772 1.4 1.3951 1.3952 1.3951 1.0867 1.3952 1.0867 1.3934 1.087 1.3934 1.087 1.0863 1.0861 1.3837 1.3837 1.3837 1.3836 1.3948 1.0858 1.3948 1.0858 1.3948 1.0858 1.3949 1.0858 1.3947 1.0862 1.3947 1.0861 1.395 1.0861 1.3949 1.086 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 12 7 7 9 8 8 9 5 5 10 6 6 10 3 3 5 4 4 7 1 1 5 2 2 6 7 7 17 8 8 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 21 2 2 22 19 19 25 20 20 26 19 19 27 20 20 28 21 21 29 22 22 30 23 23 29 24 24 30 25 25 27 26 26 28 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 30 30 30 19 20 9 11 11 9 12 12 10 13 13 10 14 14 5 6 6 7 8 8 5 15 15 6 16 16 17 31 31 18 32 32 17 33 33 18 34 34 15 35 35 16 36 36 21 23 23 22 24 24 25 37 37 26 38 38 27 39 39 28 40 40 29 41 41 30 42 42 29 43 43 30 44 44 27 45 45 28 46 46 117.6072 117.6107 120.4756 119.9176 119.6068 120.4809 119.9101 119.609 120.4807 119.9106 119.6087 120.4768 119.9209 119.6023 120.492 120.4644 119.0435 120.4783 120.4792 119.0425 123.0165 117.0021 119.9814 123.0416 116.9742 119.9841 119.9811 121.3349 118.684 119.983 121.3388 118.6782 120.101 121.1901 118.7029 120.1017 121.1893 118.7035 120.1084 119.9269 119.9645 120.1002 119.9332 119.9663 119.1981 119.1697 121.6322 119.1932 119.176 121.6308 119.1855 122.2581 118.5456 119.1841 122.2601 118.5441 119.1762 120.9002 119.9236 119.1791 120.9004 119.9205 120.0027 120.0082 119.9885 120.0024 120.0108 119.9862 120.0028 120.0025 119.9948 120.0018 119.995 120.0031 120.0007 120.0016 119.9977 120.0017 119.9983 119.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 19 19 11 11 20 20 12 12 9 9 11 11 7 7 11 11 7 7 9 9 9 9 12 12 8 8 12 12 8 8 9 9 5 5 13 13 5 5 10 10 6 6 14 14 6 6 10 10 1 1 5 5 2 2 6 6 7 7 31 31 8 8 32 32 11 11 33 33 12 12 34 34 1 1 23 23 1 1 21 21 2 2 24 24 2 2 22 22 19 19 37 37 20 20 38 38 19 19 39 39 20 20 40 40 21 21 41 41 22 22 42 42 23 23 43 43 24 24 44 44 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 11 11 19 19 12 12 20 20 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 5 15 21 23 6 16 22 24 10 13 10 13 3 6 3 6 1 15 1 15 10 14 10 14 3 5 3 5 2 16 2 16 4 8 4 8 17 31 17 31 4 7 4 7 18 32 18 32 17 33 17 33 18 34 18 34 15 35 15 35 16 36 16 36 13 35 13 35 14 36 14 36 25 37 25 37 27 39 27 39 26 38 26 38 28 40 28 40 29 41 29 41 30 42 30 42 29 43 29 43 30 44 30 44 27 45 27 45 28 46 28 46 25 45 25 45 26 46 26 46 -119.992 60.0825 44.997 -134.9818 119.995 -59.9936 -44.9885 135.0226 -0.0023 -179.9932 -179.9962 0.013 179.9206 0.0181 -0.0856 -179.9881 -179.9217 0.0016 0.0844 -179.9923 -0.0319 179.9803 179.9711 -0.0168 -179.9032 -0.0006 0.0939 179.9965 -179.9815 0.0068 0.0214 -179.9903 -179.9445 -0.0297 0.0463 179.9612 -0.0091 179.9471 179.9999 -0.0438 179.962 0.0472 -0.0502 -179.965 0.0213 -179.9523 -179.9666 0.0598 179.9077 0.8167 -0.0201 -179.1111 179.9876 -0.8841 -0.0013 179.127 -0.0094 179.8117 -179.9667 -0.1457 -0.0159 -179.809 179.9584 0.1654 0.024 -179.797 179.1375 -0.6835 0.0059 179.7989 -179.1439 0.6491 -179.9578 1.2593 0.0204 -178.7625 179.9668 0.0036 -0.0114 -179.9746 -179.9644 -1.2318 0.0242 178.7568 179.9728 -0.0304 -0.0158 179.981 -0.0254 -179.7318 178.803 -0.9034 -0.02 179.7071 -178.8 0.9272 0.0073 179.9963 179.9709 -0.0401 0.0032 -179.9801 -179.9936 0.023 0.0217 -179.9245 179.7282 -0.218 0.008 179.9358 -179.7192 0.2085 -0.0126 179.9336 179.9984 -0.0553 0.0005 -179.9273 179.9838 0.0561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 276 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 46 46 46 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= 22578 NPrTT= 118048 LenC2= 18605 LenP2D= 57337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.25D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00585 0.01240 0.01642 0.01658 0.01782 0.01813 0.01899 0.01908 0.01917 0.02116 0.02120 0.02121 0.02132 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02160 0.02162 0.02165 0.02167 0.02168 0.02174 0.02175 0.02186 0.02187 0.02200 0.02221 0.02232 0.02235 0.02236 0.02238 0.02248 0.02292 0.02359 0.02851 0.04016 0.04795 0.14614 0.15675 0.15966 0.15994 0.15995 0.15996 0.15997 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16004 0.16007 0.16163 0.20434 0.21498 0.22000 0.22000 0.22004 0.22097 0.22120 0.23385 0.23439 0.23487 0.23519 0.23822 0.24321 0.24390 0.24651 0.24807 0.24844 0.24919 0.24937 0.24974 0.25002 0.25449 0.26813 0.33780 0.34122 0.34667 0.35151 0.35160 0.35181 0.35199 0.35249 0.35253 0.35261 0.35268 0.35269 0.35271 0.35273 0.35277 0.35300 0.35302 0.35305 0.35339 0.35573 0.39966 0.40648 0.42069 0.42368 0.42450 0.42800 0.43013 0.43718 0.44272 0.45094 0.46009 0.46057 0.46123 0.46478 0.46485 0.46489 0.46553 0.46559 0.46786 0.47109 0.47627 0.47743 0.48195 0.48441 0.49339 0.50420 0.52241 0.52665 0.91362 0.93608 RFO step: Lambda=-5.18297625D-08. 1 2 0.00085490 0.00000046 0.00000019 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.64992 2.67937 2.64992 2.67938 2.39206 2.40377 2.70112 2.84002 2.69156 2.70112 2.84001 2.69156 2.82700 2.67311 2.82700 2.67311 2.67617 2.67617 2.66318 2.06717 2.66318 2.06717 2.66515 2.06803 2.66515 2.06802 2.06899 2.06899 2.67127 2.66710 2.67127 2.66710 2.66979 2.06825 2.66979 2.06825 2.66736 2.06709 2.66736 2.06709 2.67282 2.07039 2.67282 2.07039 2.67471 2.07005 2.67471 2.07005 2.06920 2.06920 2.12080 2.12082 2.09224 2.05912 2.12882 2.09224 2.05912 2.12882 2.10834 2.11084 2.06398 2.10834 2.11084 2.06398 2.12358 2.12358 2.03175 2.11353 2.11353 2.05538 2.05953 2.10615 2.11078 2.05951 2.10617 2.11078 2.09307 2.06325 2.12685 2.09307 2.06325 2.12685 2.09360 2.08291 2.10642 2.09359 2.08291 2.10641 2.09755 2.09917 2.08619 2.09755 2.09917 2.08619 2.14156 2.02102 2.11834 2.14156 2.02101 2.11834 2.07358 2.10412 2.10522 2.07358 2.10412 2.10522 2.07857 2.07891 2.12566 2.07857 2.07891 2.12566 2.10616 2.08123 2.09571 2.10616 2.08123 2.09571 2.10267 2.08448 2.09603 2.10267 2.08448 2.09603 2.08695 2.09762 2.09858 2.08695 2.09762 2.09858 -2.46667 0.79807 0.56424 -2.64881 2.46675 -0.79799 -0.56435 2.64873 -0.14400 3.00456 3.07917 -0.05546 -2.64523 0.39869 0.41143 -2.82783 -2.96890 0.04920 0.25607 -3.00901 0.14400 -3.00456 -3.07918 0.05545 2.64523 -0.39869 -0.41142 2.82784 2.96892 -0.04919 -0.25607 3.00901 3.06262 -0.12018 -0.08575 3.01464 0.02298 -3.12528 -3.11183 0.02310 -3.06262 0.12018 0.08575 -3.01464 -0.02297 3.12528 3.11183 -0.02310 3.00426 -0.11271 -0.01054 -3.12752 -3.00427 0.11271 0.01054 3.12752 0.01734 3.13366 -3.11734 -0.00102 -0.01733 -3.13366 3.11735 0.00102 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0.00004 -0.00006 -0.00004 -0.00006 -0.00004 0.00006 0.00004 0.00006 0.00004 0.00004 0.00002 -0.00002 -0.00004 -0.00003 -0.00002 0.00002 0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00006 -0.00003 -0.00008 0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00005 0.00003 0.00008 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00006 0.00003 -0.00002 0.00002 -0.00006 -0.00003 0.00005 0.00000 0.00003 -0.00001 -0.00005 0.00000 -0.00003 0.00001 -0.00006 -0.00001 -0.00002 0.00003 0.00006 0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 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-0.00013 0.00008 -0.00003 0.00011 0.00000 0.00022 0.00011 0.00024 0.00013 -0.00008 0.00002 -0.00011 -0.00001 -0.00009 -0.00009 0.00003 0.00003 0.00011 0.00011 -0.00002 -0.00001 -0.00011 -0.00007 0.00000 0.00004 0.00010 0.00007 -0.00001 -0.00004 0.00006 0.00002 0.00006 0.00002 -0.00005 -0.00002 -0.00005 -0.00002 0.00005 0.00007 -0.00002 0.00001 -0.00010 -0.00003 -0.00004 0.00003 -0.00006 -0.00008 0.00003 0.00001 0.00010 0.00004 0.00002 -0.00004 0.00011 0.00002 0.00008 -0.00001 -0.00011 -0.00001 -0.00009 0.00000 0.00000 0.00005 -0.00007 -0.00002 0.00001 -0.00004 0.00007 0.00002 -0.00014 -0.00003 -0.00005 0.00006 0.00014 0.00003 0.00004 -0.00006 0.00009 -0.00002 0.00004 -0.00007 -0.00009 0.00002 -0.00004 0.00007 -0.00028 -0.00019 -0.00028 -0.00020 0.00005 0.00001 -0.00005 0.00002 0.00007 -0.00005 0.00003 0.00008 0.00003 0.00002 0.00003 0.00002 0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00005 0.00005 0.00004 0.00005 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 0.00030 0.00028 0.00004 0.00001 -0.00004 0.00004 0.00001 -0.00003 0.00001 0.00005 -0.00005 0.00001 0.00005 -0.00006 0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00003 0.00011 -0.00003 -0.00009 0.00013 -0.00006 -0.00009 -0.00002 -0.00006 0.00008 -0.00002 -0.00006 0.00008 0.00007 -0.00011 0.00004 0.00007 -0.00012 0.00005 -0.00001 0.00004 -0.00003 -0.00002 0.00004 -0.00003 0.00006 0.00000 -0.00005 0.00005 0.00001 -0.00005 0.00003 -0.00007 0.00004 0.00003 -0.00007 0.00004 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 -0.00002 0.00007 -0.00005 -0.00002 0.00007 -0.00005 0.00047 0.00060 -0.00120 -0.00107 -0.00044 -0.00057 0.00129 0.00114 0.00019 0.00017 0.00002 0.00000 -0.00033 -0.00018 -0.00015 -0.00001 0.00012 -0.00001 -0.00005 -0.00018 -0.00019 -0.00017 0.00000 0.00002 0.00033 0.00018 0.00013 -0.00002 -0.00015 -0.00002 0.00004 0.00018 -0.00014 -0.00020 -0.00012 -0.00017 0.00004 -0.00001 0.00002 -0.00004 0.00014 0.00020 0.00012 0.00017 -0.00004 0.00001 -0.00002 0.00003 -0.00015 -0.00013 -0.00003 -0.00001 0.00017 0.00015 0.00004 0.00002 -0.00007 -0.00005 -0.00002 0.00000 0.00006 0.00005 0.00001 0.00000 0.00007 0.00005 0.00005 0.00003 -0.00006 -0.00005 -0.00004 -0.00003 0.00008 0.00008 -0.00006 -0.00005 -0.00013 -0.00011 0.00000 0.00002 -0.00009 -0.00009 0.00006 0.00007 0.00014 0.00012 -0.00001 -0.00003 0.00010 0.00003 0.00010 0.00002 -0.00010 -0.00003 -0.00011 -0.00003 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00009 -0.00003 -0.00002 0.00005 0.00009 0.00003 0.00001 -0.00005 0.00003 -0.00003 0.00002 -0.00004 -0.00003 0.00003 -0.00002 0.00004 2.64965 2.67918 2.64964 2.67918 2.39211 2.40378 2.70108 2.84004 2.69164 2.70108 2.84004 2.69164 2.82704 2.67313 2.82704 2.67313 2.67623 2.67623 2.66318 2.06717 2.66318 2.06717 2.66513 2.06804 2.66513 2.06805 2.06900 2.06900 2.67131 2.66714 2.67131 2.66714 2.66979 2.06826 2.66979 2.06826 2.66732 2.06710 2.66732 2.06710 2.67279 2.07039 2.67279 2.07039 2.67474 2.07006 2.67474 2.07006 2.06919 2.06919 2.12110 2.12110 2.09228 2.05913 2.12878 2.09228 2.05913 2.12878 2.10835 2.11089 2.06393 2.10835 2.11089 2.06393 2.12359 2.12360 2.03173 2.11354 2.11354 2.05535 2.05964 2.10612 2.11069 2.05964 2.10612 2.11070 2.09304 2.06319 2.12693 2.09304 2.06319 2.12693 2.09367 2.08279 2.10646 2.09366 2.08279 2.10646 2.09753 2.09921 2.08617 2.09753 2.09921 2.08616 2.14162 2.02101 2.11829 2.14161 2.02102 2.11829 2.07361 2.10404 2.10526 2.07361 2.10404 2.10527 2.07857 2.07886 2.12571 2.07857 2.07887 2.12571 2.10616 2.08118 2.09577 2.10616 2.08118 2.09577 2.10271 2.08449 2.09599 2.10270 2.08449 2.09599 2.08693 2.09769 2.09853 2.08693 2.09769 2.09853 -2.46620 0.79867 0.56305 -2.64989 2.46631 -0.79856 -0.56307 2.64987 -0.14381 3.00472 3.07919 -0.05546 -2.64556 0.39851 0.41128 -2.82784 -2.96878 0.04919 0.25602 -3.00919 0.14381 -3.00472 -3.07918 0.05547 2.64556 -0.39851 -0.41129 2.82782 2.96877 -0.04921 -0.25603 3.00918 3.06247 -0.12037 -0.08587 3.01446 0.02302 -3.12529 -3.11181 0.02307 -3.06247 0.12037 0.08587 -3.01446 -0.02301 3.12529 3.11181 -0.02307 3.00411 -0.11285 -0.01057 -3.12753 -3.00410 0.11285 0.01058 3.12754 0.01726 3.13361 -3.11736 -0.00102 -0.01727 -3.13361 3.11736 0.00102 -0.02347 -3.14001 3.09314 -0.02339 0.02348 3.14000 -3.09314 0.02339 3.08106 -0.03606 0.01471 -3.10241 -3.08253 0.04919 -0.01124 3.12048 -3.08105 0.03608 -0.01470 3.10242 3.08251 -0.04920 0.01123 -3.12048 -0.00603 -3.13387 3.11107 -0.01677 0.00603 3.13387 -3.11107 0.01676 -0.00099 3.13987 -3.13243 0.00843 0.00099 -3.13987 3.13243 -0.00843 -0.00582 -3.13771 3.12190 -0.00998 0.00582 3.13770 -3.12190 0.00998 0.00940 3.14127 -3.13146 0.00042 -0.00939 -3.14127 3.13146 -0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000011 0.004592 0.000855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.564317e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 11 19 12 20 9 10 7 9 11 8 9 12 10 13 10 14 15 16 17 31 18 32 17 33 18 34 35 36 21 23 22 24 25 37 26 38 27 39 28 40 29 41 30 42 29 43 30 44 45 46 1.4023 1.4179 1.4023 1.4179 1.2658 1.272 1.4294 1.5029 1.4243 1.4294 1.5029 1.4243 1.496 1.4145 1.496 1.4145 1.4162 1.4162 1.4093 1.0939 1.4093 1.0939 1.4103 1.0944 1.4103 1.0944 1.0949 1.0949 1.4136 1.4114 1.4136 1.4114 1.4128 1.0945 1.4128 1.0945 1.4115 1.0939 1.4115 1.0939 1.4144 1.0956 1.4144 1.0956 1.4154 1.0954 1.4154 1.0954 1.095 1.095 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 12 7 7 9 8 8 9 5 5 10 6 6 10 3 3 5 4 4 7 1 1 5 2 2 6 7 7 17 8 8 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 21 2 2 22 19 19 25 20 20 26 19 19 27 20 20 28 21 21 29 22 22 30 23 23 29 24 24 30 25 25 27 26 26 28 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 30 30 30 19 20 9 11 11 9 12 12 10 13 13 10 14 14 5 6 6 7 8 8 5 15 15 6 16 16 17 31 31 18 32 32 17 33 33 18 34 34 15 35 35 16 36 36 21 23 23 22 24 24 25 37 37 26 38 38 27 39 39 28 40 40 29 41 41 30 42 42 29 43 43 30 44 44 27 45 45 28 46 46 121.5131 121.5143 119.8764 117.9789 121.9725 119.8765 117.9791 121.9723 120.7991 120.9423 118.2574 120.7992 120.9422 118.2575 121.6723 121.6722 116.4107 121.0962 121.0962 117.7645 118.0024 120.6737 120.939 118.0014 120.6749 120.9388 119.924 118.2153 121.8595 119.924 118.2154 121.8595 119.9542 119.3418 120.6887 119.9541 119.342 120.6887 120.1806 120.2737 119.53 120.1807 120.2737 119.53 122.7024 115.7958 121.372 122.7024 115.7956 121.372 118.8074 120.5571 120.6204 118.8074 120.5571 120.6205 119.0932 119.1129 121.7915 119.0932 119.1128 121.7915 120.6741 119.2457 120.0754 120.6741 119.2458 120.0754 120.474 119.4321 120.0939 120.474 119.4321 120.0939 119.5732 120.1848 120.2396 119.5732 120.1848 120.2396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 19 19 11 11 20 20 12 12 9 9 11 11 7 7 11 11 7 7 9 9 9 9 12 12 8 8 12 12 8 8 9 9 5 5 13 13 5 5 10 10 6 6 14 14 6 6 10 10 1 1 5 5 2 2 6 6 7 7 31 31 8 8 32 32 11 11 33 33 12 12 34 34 1 1 23 23 1 1 21 21 2 2 24 24 2 2 22 22 19 19 37 37 20 20 38 38 19 19 39 39 20 20 40 40 21 21 41 41 22 22 42 42 23 23 43 43 24 24 44 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 11 11 19 19 12 12 20 20 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 5 15 21 23 6 16 22 24 10 13 10 13 3 6 3 6 1 15 1 15 10 14 10 14 3 5 3 5 2 16 2 16 4 8 4 8 17 31 17 31 4 7 4 7 18 32 18 32 17 33 17 33 18 34 18 34 15 35 15 35 16 36 16 36 13 35 13 35 14 36 14 36 25 37 25 37 27 39 27 39 26 38 26 38 28 40 28 40 29 41 29 41 30 42 30 42 29 43 29 43 30 44 30 44 27 45 27 45 28 46 28 46 25 45 25 45 26 46 26 -141.3297 45.7263 32.3288 -151.7659 141.3344 -45.7212 -32.3351 151.7611 -8.2505 172.1484 176.4234 -3.1778 -151.5606 22.8434 23.5733 -162.0227 -170.1057 2.8188 14.672 -172.4036 8.2505 -172.1483 -176.4239 3.1773 151.5606 -22.8435 -23.5727 162.0232 170.1064 -2.8185 -14.6718 172.4033 175.475 -6.8856 -4.9134 172.726 1.3165 -179.0653 -178.2946 1.3237 -175.475 6.8856 4.9134 -172.726 -1.3162 179.0656 178.2948 -1.3234 172.1316 -6.458 -0.6039 -179.1935 -172.1318 6.4576 0.604 179.1934 0.9933 179.5455 -178.6106 -0.0585 -0.9932 -179.5456 178.6108 0.0584 -1.349 -179.9119 177.2213 -1.3416 1.3487 179.9118 -177.2214 1.3418 176.5277 -2.0704 0.8461 -177.7521 -176.6084 2.8248 -0.644 178.7892 -176.5261 2.0719 -0.846 177.7519 176.6071 -2.8259 0.6441 -178.7889 -0.3517 -179.5593 178.2456 -0.962 0.3516 179.5592 -178.2454 0.9621 -0.0576 179.8998 -179.475 0.4824 0.0574 -179.8998 179.4746 -0.4826 -0.3285 -179.7756 178.8726 -0.5746 0.3284 179.7755 -178.8726 0.5745 0.5366 179.9834 -179.4206 0.0263 -0.5364 -179.9832 179.4205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2757999999997 AuxInfo=1/0/N:29,30,25,27,26,28,17,18,21,23,22,24,13,14,15,16,19,20,7,8,11,12,5,6,10,9,4,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:46OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s5s6;s4s7s8;s1s5;s2s6;s7;s8;s11;s12;s13s15;s14s16;s1;s2;s19;s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.121400 0.000000 2.562029 2.562270 0.000000 6.003601 6.003826 5.344063 0.000000 2.428898 4.352300 2.348620 3.602959 0.000000 4.351749 2.429300 2.348444 3.602855 2.546100 0.000000 3.688236 5.161908 3.602569 2.348874 1.396558 2.903868 0.000000 5.161464 3.688322 3.602382 2.348966 2.903982 1.396399 2.546100 0.000000 2.876197 2.876918 1.224330 4.119734 1.477080 1.477242 2.494906 2.494976 0.000000 4.923577 4.923867 4.119289 1.224775 2.495007 2.494903 1.477124 1.477216 2.894959 0.000000 1.363471 5.228006 2.794739 4.768462 1.400068 3.823935 2.420944 4.303853 2.487035 3.777778 0.000000 5.227416 1.363589 2.794427 4.768335 3.823933 1.400079 4.303750 2.420724 2.487213 3.777664 4.973200 0.000000 4.155125 6.537396 4.768124 2.794774 2.420872 4.303756 1.400085 3.823965 3.777655 2.487111 2.792997 5.703734 0.000000 6.536874 4.155085 4.767874 2.794703 4.303783 2.420787 3.823815 1.400000 3.777733 2.487037 5.703751 2.792861 4.973101 0.000000 2.352192 6.585475 4.188649 4.999290 2.420501 4.966601 2.793789 5.158844 3.769002 4.270872 1.395146 6.219644 2.416297 6.524968 0.000000 6.584971 2.351999 4.188408 4.999207 4.966700 2.420601 5.158798 2.793652 3.769265 4.270827 6.219738 1.395212 6.525026 2.416214 7.387201 0.000000 3.635762 7.145184 4.999021 4.188678 2.793643 5.158700 2.420500 4.966600 4.270684 3.769057 2.416218 6.524926 1.395134 6.219525 1.393444 7.517384 0.000000 7.144763 3.635649 4.998855 4.188673 5.158875 2.793767 4.966601 2.420501 4.270969 3.769096 6.525088 2.416249 6.219651 1.395193 7.517460 1.393404 7.387101 0.000000 1.383696 5.895388 3.448370 6.918942 3.461239 5.320555 4.624181 6.140945 3.884066 5.880283 2.349941 6.116761 4.932262 7.498001 2.913403 7.474131 4.227321 8.077427 0.000000 5.897275 1.383603 3.450135 6.918333 5.321580 3.461562 6.141275 4.623688 3.885442 5.880021 6.118264 2.350006 7.498385 4.931196 7.475327 2.912370 8.078120 4.225937 6.414700 0.000000 2.386882 5.982795 3.772275 6.754765 3.647472 5.317041 4.637809 6.039641 4.046139 5.777586 2.844961 6.109586 4.950186 7.330765 3.332380 7.384480 4.392392 7.919537 1.383686 6.294795 0.000000 5.986575 2.386793 3.775331 6.753146 5.318480 3.647653 6.039733 4.636663 4.048083 5.776633 6.111951 2.844893 7.330861 4.948000 7.386293 3.330675 7.920393 4.389766 6.297292 1.383746 5.881101 0.000000 2.386545 6.909015 4.521798 8.206710 4.720548 6.571449 5.877166 7.445869 5.113127 7.180054 3.495607 7.283036 6.060771 8.806571 3.801034 8.665339 5.165099 9.344412 1.383698 7.388356 2.416089 7.358653 0.000000 6.910128 2.386499 4.522825 8.206438 6.572201 4.720936 7.446200 5.876974 5.114132 7.180017 7.284087 3.495900 8.806949 6.060263 8.666183 3.800676 9.344928 5.164424 7.387197 1.383649 7.354783 2.416084 8.210000 0.000000 3.658544 7.082038 5.036064 7.956619 5.019128 6.593864 5.925259 7.307379 5.385188 7.039748 4.188452 7.298067 6.113725 8.549869 4.453965 8.538030 5.452979 9.099194 2.396319 7.198216 1.394809 6.648524 2.789829 8.169381 0.000000 7.085947 3.658469 5.038865 7.954911 6.595141 5.019443 7.307314 5.924311 5.386965 7.038768 7.300267 4.188757 8.549716 6.111861 8.539647 4.452945 9.099818 5.450822 7.200864 2.396370 6.648455 1.394829 8.173642 2.789817 7.185201 0.000000 3.658281 7.879946 5.619360 9.221185 5.845559 7.641363 6.938301 8.506468 6.226706 8.229813 4.654932 8.305128 7.043175 9.844487 4.814691 9.667104 6.092670 10.363003 2.396241 8.171579 2.789655 7.985120 1.394840 8.946881 2.415939 8.615673 0.000000 7.881789 3.658297 5.620819 9.220631 7.642231 5.846056 8.506707 6.938073 6.227918 8.229619 8.306416 4.655456 9.844704 7.042560 9.668074 4.814527 10.363491 6.091915 8.171195 2.396296 7.981734 2.789706 8.947880 1.394911 8.611834 2.415937 9.514000 0.000000 4.150641 7.956288 5.833885 9.110913 5.968621 7.650951 6.958717 8.446157 6.340299 8.168956 4.932595 8.311644 7.066044 9.730623 5.086923 9.610212 6.216883 10.253239 2.766945 8.086172 2.415802 7.667257 2.416102 8.928155 1.394680 8.163146 1.394996 9.357528 0.000000 7.959414 4.150595 5.836115 9.109696 7.652054 5.969056 8.446220 6.958127 6.341838 8.168328 8.313465 4.933064 9.730608 7.064778 9.611558 5.086372 10.253794 6.215393 8.087559 2.766992 7.665637 2.415873 8.931183 2.416081 8.161326 1.394747 9.359867 1.394913 9.001400 0.000000 5.241010 7.294980 5.734888 2.520684 3.414397 4.945393 2.173357 4.186097 4.665249 2.718424 3.879421 6.328472 1.086665 5.116714 3.391482 6.974069 2.140696 6.458973 5.984906 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0.000000 6.742174 2.747760 3.990076 6.708883 5.730915 3.674414 6.317153 4.529162 4.298664 5.807154 6.766879 2.751926 7.689486 4.624023 8.065352 2.912231 8.461589 3.913097 7.567489 2.183837 7.903214 1.094469 8.292949 3.453356 8.922694 2.183808 9.264288 3.927869 9.561513 3.450115 8.255661 5.580243 8.892119 2.871178 9.529096 4.502221 7.571123 0.000000 2.581172 6.277578 4.620235 8.555691 4.931666 6.405469 6.209876 7.437429 5.106277 7.409160 3.898092 6.943301 6.615041 8.738780 4.515611 8.322130 5.889155 9.127160 2.165808 7.073973 3.443214 8.048467 1.093857 7.092563 3.922844 8.946739 2.194471 8.101248 3.455578 8.979646 7.689267 9.544733 4.178181 8.867950 6.550508 10.190182 4.341390 8.268323 0.000000 6.277573 2.581169 4.620238 8.555634 6.405429 4.931626 7.437380 6.209825 5.106250 7.409108 6.943266 3.898058 8.738727 6.614986 8.322087 4.515573 9.127112 5.889105 7.073982 2.165807 8.048499 3.443214 7.092581 1.093857 8.946798 3.922844 8.101296 2.194471 8.979713 3.455578 9.544676 7.689207 8.867908 4.178154 10.190132 6.550456 8.268349 4.341389 6.540340 0.000000 4.646924 8.692885 6.022514 9.186336 6.131252 8.070454 7.024188 8.772221 6.608630 8.310054 5.073411 8.952930 6.991863 10.130705 5.034844 10.290495 6.068024 10.814950 3.424744 9.299348 2.169967 9.588430 3.924875 9.815686 1.095601 10.381227 3.440092 10.586477 2.180365 10.861821 7.898649 10.728220 4.533339 11.017978 6.383072 11.881582 2.505613 9.375243 5.018273 9.782100 0.000000 8.692946 4.646926 6.022555 9.186485 8.070535 6.131343 8.772331 7.024310 6.608700 8.310186 8.952996 5.073471 10.130820 6.992000 10.290571 5.034921 10.815050 6.068143 9.299345 3.424744 9.588449 2.169967 9.815628 3.924875 10.381211 1.095601 10.586389 3.440092 10.861755 2.180365 10.728347 7.898802 11.018041 4.533384 11.881686 6.383195 9.375309 2.505613 9.782030 5.018272 10.780132 0.000000 4.565483 8.346105 6.466915 10.629574 6.974777 8.576434 8.227767 9.626504 7.173733 9.517106 5.793545 9.098333 8.462197 10.964346 6.123804 10.504630 7.516840 11.357164 3.425370 8.907144 3.929140 9.712322 2.170686 8.827099 3.439939 10.402659 1.095424 9.584205 2.181320 10.351787 9.527585 11.766191 5.475494 11.008503 7.982733 12.431956 5.023195 9.952287 2.526193 8.375478 4.348432 11.136017 0.000000 8.346119 4.565482 6.466945 10.629572 8.576432 6.974777 9.626501 8.227763 7.173741 9.517104 9.098328 5.793538 10.964339 8.462190 10.504621 6.123793 11.357156 7.516829 8.907161 3.425370 9.712391 3.929141 8.827089 2.170687 10.402750 3.439940 9.584223 1.095424 10.351856 2.181320 11.766182 9.527576 11.008489 5.475479 12.431946 7.982719 9.952375 5.023195 8.375425 2.526193 11.136139 4.348432 9.749729 0.000000 5.325012 9.374728 7.026738 10.889478 7.437547 9.257039 8.549456 10.175904 7.767577 9.883173 6.233637 9.943675 8.610677 11.550875 6.321696 11.349092 7.584916 12.079948 3.910575 9.886251 3.447528 10.396911 3.445749 10.057350 2.181017 11.058863 2.182509 10.738861 1.094972 11.228600 9.610392 12.267542 5.612671 11.946983 7.910184 13.165870 4.353893 10.439193 4.364146 9.839302 2.514002 11.597244 2.516110 11.056988 0.000000 9.374767 5.325012 7.026780 10.889560 9.257084 7.437597 10.175964 8.549521 7.767622 9.883245 9.943710 6.233666 11.550937 8.610746 11.349131 6.321730 12.080001 7.584974 9.886258 3.910575 10.396968 3.447528 10.057303 3.445748 11.058913 2.181017 10.738813 2.182508 11.228600 1.094972 12.267611 9.610471 11.947013 5.612686 13.165925 7.910242 10.439292 4.353893 9.839220 4.364146 11.597327 2.514002 11.056903 2.516110 11.890098 0.000000 0.1853559 0.1109880 0.0732700 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= 322 322 322 322 322 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 22578 NPrTT= 118048 LenC2= 18115 LenP2D= 55304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.98D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 318 318 318 318 318 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1299.07998444866 -1299.22425476836 -0.144270319699 -1299.36581564966 -0.141560881303 -1298.54654405926 0.819271590400 -1299.46321059497 -0.916666535712 -1299.52817945365 -0.064968858681 -1299.53076076445 -0.002581310803 -1299.53081788343 -0.000057118979 -1299.53085537334 -0.000037489905 -1299.53086355602 -0.000008182678 -1299.53098771840 -0.000124162387 -1299.53102681295 -0.000039094549 -1299.53101946299 0.000007349966 -1299.53102724593 -0.000007782945 -1299.53102763276 -0.000000386822 -1299.53102763613 -0.000000003377 -1299.53102763637 -0.000000000240 -1299.53102763642 -0.000000000044 -1299.53102763656 -0.000000000147 -1299.53102764 19 1.295379070316e+03 -8.368072803830e+03 3.104052430709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.95533746e-04 -2.74606932e-01 -8.16998757e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007759415 -0.010527220 0.029377405 -0.007889000 -0.010450842 0.029420916 -0.000027997 -0.059824828 0.024919775 0.000020087 0.063557780 -0.028095023 0.011739596 -0.008447317 0.006125481 -0.011786487 -0.008595729 0.006211782 -0.003603348 0.008195986 -0.002026845 0.003497767 0.008332985 -0.002072090 0.000110891 0.033076661 -0.014494495 0.000019309 -0.038276145 0.017533746 -0.009808504 0.010895855 -0.007271876 0.009925667 0.010793235 -0.007312360 -0.003593573 0.011292337 -0.005487740 0.003716626 0.011317914 -0.005525210 -0.014325958 0.005920867 -0.001930642 0.014261245 0.005925406 -0.001937421 -0.005004236 0.004132813 -0.001393480 0.004854321 0.004139079 -0.001301496 0.000698314 0.005315982 0.001593905 -0.000713310 0.005316205 0.001504082 0.006629072 -0.001129430 -0.023174098 -0.006599769 -0.001178227 -0.023162517 -0.008970153 -0.007411091 0.017699166 0.008958139 -0.007509077 0.017689331 0.001968416 -0.000988317 -0.008621923 -0.001874970 -0.000926803 -0.008512157 -0.004854731 -0.006597387 0.004246727 0.004813334 -0.006506257 0.004302696 -0.007946711 -0.011109099 -0.008441204 0.007900586 -0.011110594 -0.008520409 0.005768129 0.004518336 -0.001955558 -0.005774755 0.004503417 -0.001955589 -0.002165450 -0.006299534 0.001920782 0.002178067 -0.006308788 0.001929394 -0.005187196 0.002552148 -0.000804535 0.005287861 0.002609213 -0.000835074 0.004078942 0.005723415 0.000624281 -0.004079036 0.005734619 0.000622208 0.001036427 0.003019001 0.005688935 -0.001037290 0.003016015 0.005710048 0.001687931 -0.000335933 -0.006047588 -0.001698871 -0.000333192 -0.006143499 -0.003973536 -0.003491408 0.003349705 0.004007956 -0.003529628 0.003363771 -0.003117503 -0.004506731 -0.003408265 0.003114289 -0.004495689 -0.003403041 0.063557780 0.012029849 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1299.56893162291 -1299.56897262162 -0.000040998712 -1299.56897593070 -0.000003309071 -1299.56897537044 0.000000560261 -1299.56897684028 -0.000001469847 -1299.56881167913 0.000165161148 -1299.56883259429 -0.000020915160 -1299.56883236088 0.000000233411 -1299.56883261988 -0.000000258995 -1299.56883263163 -0.000000011754 -1299.56883263265 -0.000000001023 -1299.56883263280 -0.000000000143 -1299.56883263275 0.000000000042 -1299.56883263280 -0.000000000042 -1299.56883263 14 1.293183653469e+03 -8.192050747374e+03 3.017402018844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13225 0.85941 0.93871 0.91024 1.21245 1.00071 1.24195 0.36591 0.19502 0.42661 1.13225 0.85941 0.93871 0.91024 1.21238 1.00075 1.24198 0.36585 0.19506 0.42662 1.13257 0.85907 0.98119 0.87699 1.36240 1.04609 0.94237 0.40961 0.20234 0.32560 1.13254 0.85914 0.97657 0.86910 1.34953 1.04714 0.96362 0.43805 0.22101 0.34460 1.17430 0.81369 0.74587 0.52072 0.90381 0.91383 0.79932 -0.01191 -0.16398 0.21269 1.17430 0.81369 0.74587 0.52072 0.90381 0.91383 0.79933 -0.01188 -0.16398 0.21267 1.17435 0.81372 0.75121 0.49182 0.91813 0.90736 0.78266 -0.04855 -0.28720 0.20109 1.17435 0.81372 0.75121 0.49182 0.91812 0.90737 0.78267 -0.04854 -0.28720 0.20108 1.17454 0.81364 0.78037 0.40770 0.92292 0.85484 0.71156 0.23007 0.07593 0.17217 1.17455 0.81359 0.78322 0.40765 0.93966 0.85414 0.69413 0.27642 0.08103 0.18106 1.17443 0.81377 0.77149 0.35466 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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 -0.283254 -0.283256 -0.138231 -0.201310 0.091651 0.091643 0.295400 0.295402 -0.143739 -0.205463 0.214562 0.214567 -0.409657 -0.409657 -0.370603 -0.370604 -0.208416 -0.208414 0.395872 0.395872 -0.358868 -0.358871 -0.392335 -0.392335 -0.207220 -0.207217 -0.193222 -0.193222 -0.251901 -0.251900 0.291802 0.291802 0.277450 0.277447 0.241333 0.241332 0.263968 0.263967 0.259265 0.259265 0.228587 0.228588 0.229642 0.229642 0.230319 0.230320 0.00000 7.94200005e-05 -3.16512593e-01 7.01841791e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -0.8045 0.1784 0.8240 -132.0466 -170.7039 -166.2608 0.0034 0.0033 -1.1035 24.2905 -14.3668 -9.9237 0.0034 0.0033 -1.1035 -0.0179 -99.8158 55.7142 -0.0097 -15.2266 -21.4683 -0.0181 -25.6965 57.6660 -0.0085 -11215.8006 -6967.4587 -675.9317 -0.4558 -0.5269 -0.0145 79.4973 -0.4924 89.8992 -2390.1277 -1973.7710 -1239.2641 95.3240 -0.0942 -0.0687 0 -1299.5688326 5.886E-9 2.339E-5 18.0594119,-10.6813776,-7.3780342,0.0025649,0.0024687,-0.8204584 C01 [X(C26H16O4)] 0.0000794 -0.3165126 0.0701842 @ -0.000056860 0.000057487 -0.000047743 0.000059302 0.000057517 -0.000046563 -0.000001166 -0.000034543 -0.000007632 0.000000019 0.000015710 -0.000001413 0.000016042 0.000036764 -0.000010788 -0.000016108 0.000037942 -0.000011821 -0.000005052 -0.000025862 0.000016892 0.000004820 -0.000025451 0.000017221 -0.000000363 0.000017828 0.000003346 0.000000221 0.000000660 -0.000010417 0.000016474 -0.000115212 0.000031456 -0.000016278 -0.000115657 0.000030480 -0.000012166 0.000009760 -0.000000839 0.000012275 0.000009719 -0.000000654 -0.000011399 0.000040069 -0.000004735 0.000011123 0.000038740 -0.000004378 0.000002781 -0.000008463 0.000005541 -0.000003031 -0.000008429 0.000005227 0.000054897 0.000031430 0.000039907 -0.000055780 0.000032241 0.000039638 -0.000026278 -0.000013466 -0.000026492 0.000026048 -0.000012679 -0.000026084 -0.000008445 -0.000019919 0.000001821 0.000008844 -0.000020213 0.000001977 0.000006588 -0.000002057 0.000004287 -0.000006570 -0.000001936 0.000004462 0.000007920 0.000008801 -0.000002972 -0.000008128 0.000008742 -0.000002891 -0.000007658 0.000004039 -0.000007782 0.000007718 0.000003960 -0.000007837 0.000008930 0.000000387 0.000001185 -0.000008896 0.000000421 0.000001127 0.000000346 -0.000011387 -0.000000291 -0.000000187 -0.000011838 -0.000000451 -0.000002349 -0.000002295 0.000003716 0.000002353 -0.000002273 0.000003783 0.000005678 0.000008586 0.000006214 -0.000005750 0.000009010 0.000006297 0.000001776 0.000002077 -0.000000162 -0.000001739 0.000002060 -0.000000137 0.000001794 0.000004318 -0.000003134 -0.000001792 0.000004366 -0.000003166 -0.000001632 -0.000002747 -0.000000963 0.000001651 -0.000002767 -0.000000915 0.000001391 -0.000002735 0.000002846 -0.000001364 -0.000002702 0.000002836 376.2757999999997 AuxInfo=1/0/N:29,30,25,27,26,28,17,18,21,23,22,24,13,14,15,16,19,20,7,8,11,12,5,6,10,9,4,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:46OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s5s6;s4s7s8;s1s5;s2s6;s7;s8;s11;s12;s13s15;s14s16;s1;s2;s19;s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000066501 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C26H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 376.2757999999997 0 1 AuxInfo=1/0/N:29,30,25,27,26,28,17,18,21,23,22,24,13,14,15,16,19,20,7,8,11,12,5,6,10,9,4,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:46OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s5s6;s4s7s8;s1s5;s2s6;s7;s8;s11;s12;s13s15;s14s16;s1;s2;s19;s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22008.inp" -scrdir="/scratch/" chk=000066501-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 000066501 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 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 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 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 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| 0.000125 0.000028 0.032199 0.009839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.015699e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2581.8962683114 332 784 332 102 102 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2757999999997 AuxInfo=1/0/N:29,30,25,27,26,28,17,18,21,23,22,24,13,14,15,16,19,20,7,8,11,12,5,6,10,9,4,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:46OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s5s6;s4s7s8;s1s5;s2s6;s7;s8;s11;s12;s13s15;s14s16;s1;s2;s19;s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.006698 0.000000 2.762992 2.762950 0.000000 6.088794 6.088784 5.401752 0.000000 2.422919 4.319842 2.420466 3.698989 0.000000 4.319867 2.422904 2.420463 3.698990 2.554706 0.000000 3.712972 5.158529 3.651921 2.412808 1.429373 2.930334 0.000000 5.158548 3.712963 3.651918 2.412809 2.930333 1.429373 2.561448 0.000000 2.896544 2.896514 1.265824 4.214292 1.502872 1.502870 2.538083 2.538082 0.000000 4.957501 4.957488 4.157630 1.272022 2.543786 2.543786 1.495985 1.495986 2.949926 0.000000 1.402278 5.219096 2.961539 4.858182 1.424314 3.863194 2.445818 4.348753 2.560118 3.828814 0.000000 5.219120 1.402275 2.961528 4.858185 3.863193 1.424314 4.348754 2.445820 2.560113 3.828815 5.047780 0.000000 4.220590 6.540227 4.836890 2.828763 2.474528 4.342809 1.414549 3.843340 3.839719 2.498527 2.826091 5.757859 0.000000 6.540245 4.220590 4.836885 2.828764 4.342808 2.474527 3.843339 1.414548 3.839716 2.498525 5.757856 2.826094 4.985583 0.000000 2.449099 6.588330 4.341675 5.076060 2.471488 5.019566 2.824045 5.207052 3.855198 4.318994 1.416169 6.302429 2.444090 6.574491 0.000000 6.588355 2.449113 4.341666 5.076063 5.019566 2.471488 5.207053 2.824047 3.855195 4.318996 6.302430 1.416171 6.574494 2.444092 7.471618 0.000000 3.729471 7.150529 5.108962 4.237674 2.852665 5.208658 2.444584 5.001853 4.349574 3.798819 2.447263 6.596647 1.409293 6.249028 1.410337 7.585197 0.000000 7.150549 3.729479 5.108954 4.237674 5.208656 2.852662 5.001852 2.444583 4.349569 3.798819 6.596645 2.447264 6.249029 1.409293 7.585195 1.410338 7.434286 0.000000 1.417863 6.060229 3.656251 7.260884 3.650231 5.571212 4.865907 6.437236 4.088369 6.177084 2.460731 6.407514 5.167785 7.827885 3.016976 7.804484 4.404333 8.423011 0.000000 6.060261 1.417864 3.656264 7.260910 5.571227 3.650251 6.437256 4.865930 4.088385 6.177107 6.407527 2.460744 7.827905 5.167808 7.804496 3.016988 8.423028 4.404351 6.933957 0.000000 2.484798 6.832751 4.173866 7.453055 4.111301 6.129814 5.148331 6.872531 4.635548 6.470290 2.989221 7.055517 5.288086 8.264714 3.229544 8.419483 4.459053 8.946443 1.413573 7.622703 0.000000 6.832803 2.484800 4.173893 7.453151 6.129869 4.111371 6.872604 5.148418 4.635598 6.470377 7.055562 2.989274 8.264788 5.288180 8.419533 3.229605 8.946507 4.459136 7.622699 1.413573 8.091683 0.000000 2.396649 6.583049 4.534269 8.470885 4.812955 6.507421 6.075065 7.492598 5.089010 7.352468 3.655937 7.160102 6.390551 8.847222 4.160757 8.568108 5.570821 9.319565 1.411367 7.352238 2.463205 8.174558 0.000000 6.583066 2.396648 4.534287 8.470875 6.507414 4.812949 7.492588 6.075055 5.089011 7.352458 7.160096 3.655926 8.847212 6.390539 8.568097 4.160743 9.319555 5.570806 7.352248 1.411366 8.174591 2.463205 7.508486 0.000000 3.753196 7.973762 5.372109 8.820942 5.522683 7.466932 6.542014 8.253462 5.973004 7.862657 4.381602 8.312590 6.598678 9.634753 4.471269 9.687842 5.664529 10.275208 2.432865 8.629367 1.412793 9.054716 2.829348 9.068208 0.000000 7.973814 3.753198 5.372147 8.821052 7.466993 5.522755 8.253544 6.542107 5.973061 7.862754 8.312641 4.381650 9.634838 6.598779 9.687897 4.471328 10.275281 5.664618 8.629367 2.432866 9.054738 1.412793 9.068163 2.829348 9.885718 0.000000 3.696494 7.760047 5.652978 9.689954 6.059280 7.776223 7.288735 8.771722 6.327701 8.597679 4.858439 8.398859 7.505904 10.133937 5.181130 9.814194 6.571140 10.597502 2.433433 8.390257 2.833737 9.125215 1.411506 8.474057 2.445383 9.894491 0.000000 7.760070 3.696494 5.653009 9.689973 7.776233 6.059294 8.771734 7.288749 6.327719 8.597695 8.398866 4.858443 10.133949 7.505917 9.814199 5.181132 10.597511 6.571147 8.390270 2.433434 9.125268 2.833737 8.474040 1.411506 9.894554 2.445384 9.298432 0.000000 4.230361 8.395315 6.017752 9.851896 6.362200 8.204256 7.495022 9.114734 6.711272 8.827857 5.156621 8.922319 7.601249 10.494894 5.314043 10.330236 6.615928 11.038711 2.815604 8.986400 2.456689 9.540564 2.453997 9.213283 1.414393 10.287393 1.415397 9.983276 0.000000 8.395354 4.230361 6.017791 9.851967 8.204295 6.362245 9.114786 7.495079 6.711312 8.827919 8.922350 5.156647 10.494947 7.601310 10.330269 5.314073 11.038756 6.615978 8.986407 2.815604 9.540610 2.456688 9.213245 2.453996 10.287433 1.414393 9.983237 1.415397 10.503067 0.000000 5.312658 7.259680 5.759600 2.465338 3.450562 4.939316 2.158869 4.145376 4.692820 2.663708 3.919533 6.327903 1.093899 5.056887 3.446911 6.957832 2.193212 6.415440 6.249408 8.541481 6.304718 8.905765 7.472311 9.620066 7.580150 10.285606 8.569966 10.904422 8.622782 11.211832 0.000000 7.259697 5.312658 5.759597 2.465341 4.939316 3.450561 4.145377 2.158869 4.692819 2.663709 6.327901 3.919535 5.056889 1.093898 6.957830 3.446911 6.415441 2.193211 8.541461 6.249431 8.905684 6.304816 9.620079 7.472296 10.285513 7.580260 10.904410 8.569978 11.211774 8.622849 4.889198 0.000000 2.682402 7.350607 5.024115 6.148559 3.455527 5.986588 3.917882 6.269883 4.729003 5.412420 2.173014 7.207120 3.439232 7.646375 1.094351 8.431639 2.182219 8.620194 2.777805 8.519480 2.927904 9.179791 3.729813 9.173394 3.945534 10.394518 4.571009 10.386451 4.664507 10.954965 4.360681 8.046902 0.000000 7.350635 2.682426 5.024106 6.148561 5.986589 3.455527 6.269885 3.917883 4.729000 5.412422 7.207122 2.173016 7.646379 3.439233 8.431640 1.094351 8.620198 2.182219 8.519473 2.777810 9.179751 2.927940 9.173407 3.729799 10.394473 3.945567 10.386452 4.571003 10.954940 4.664520 8.046904 4.360680 9.354725 0.000000 4.612736 8.241368 6.178375 4.897049 3.947503 6.275563 3.439157 5.974154 5.443722 4.674473 3.436699 7.670500 2.177284 7.154493 2.170235 8.620691 1.094864 8.393885 5.097866 9.517665 5.027658 10.033013 6.188505 10.404191 6.076305 11.358664 7.062554 11.683533 7.017399 12.128168 2.538703 7.210638 2.508627 9.666583 0.000000 8.241388 4.612747 6.178366 4.897050 6.275561 3.947500 5.974153 3.439155 5.443717 4.674473 7.670497 3.436699 7.154494 2.177285 8.620688 2.170233 8.393885 1.094864 9.517648 5.097881 10.032948 5.027737 10.404203 6.188487 11.358589 6.076393 11.683525 7.062558 12.128121 7.017448 7.210637 2.538702 9.666579 2.508624 9.316104 0.000000 2.747757 6.742114 3.990056 6.708746 3.674314 5.730838 4.529034 6.317049 4.298599 5.807028 2.751849 6.766819 4.623882 7.689382 2.912137 8.065284 3.912969 8.461499 2.183837 7.567502 1.094470 7.903239 3.453357 8.292990 2.183808 8.922754 3.927869 9.264363 3.450116 9.561595 5.580096 8.255548 2.871122 8.892063 4.502099 9.529005 0.000000 6.742174 2.747760 3.990076 6.708883 5.730914 3.674414 6.317153 4.529162 4.298664 5.807154 6.766879 2.751926 7.689487 4.624023 8.065352 2.912232 8.461589 3.913098 7.567489 2.183837 7.903214 1.094469 8.292949 3.453356 8.922694 2.183808 9.264288 3.927869 9.561513 3.450115 8.255662 5.580243 8.892119 2.871179 9.529097 4.502221 7.571123 0.000000 2.581172 6.277577 4.620234 8.555691 4.931666 6.405469 6.209876 7.437429 5.106277 7.409160 3.898092 6.943301 6.615041 8.738779 4.515611 8.322130 5.889155 9.127160 2.165808 7.073973 3.443214 8.048467 1.093857 7.092562 3.922844 8.946738 2.194471 8.101248 3.455579 8.979646 7.689267 9.544733 4.178181 8.867950 6.550508 10.190182 4.341390 8.268322 0.000000 6.277572 2.581169 4.620238 8.555634 6.405429 4.931626 7.437380 6.209825 5.106250 7.409107 6.943266 3.898058 8.738727 6.614986 8.322086 4.515573 9.127111 5.889104 7.073982 2.165807 8.048498 3.443214 7.092580 1.093857 8.946797 3.922844 8.101296 2.194472 8.979713 3.455578 9.544675 7.689206 8.867907 4.178154 10.190131 6.550456 8.268349 4.341389 6.540339 0.000000 4.646924 8.692885 6.022514 9.186335 6.131252 8.070454 7.024188 8.772221 6.608630 8.310055 5.073411 8.952929 6.991862 10.130704 5.034844 10.290495 6.068023 10.814950 3.424743 9.299348 2.169967 9.588430 3.924876 9.815686 1.095601 10.381226 3.440092 10.586477 2.180365 10.861821 7.898650 10.728220 4.533339 11.017978 6.383072 11.881582 2.505612 9.375243 5.018273 9.782099 0.000000 8.692946 4.646926 6.022556 9.186485 8.070535 6.131344 8.772331 7.024311 6.608700 8.310186 8.952996 5.073472 10.130820 6.992000 10.290571 5.034921 10.815050 6.068144 9.299345 3.424745 9.588448 2.169967 9.815627 3.924876 10.381210 1.095601 10.586389 3.440092 10.861755 2.180365 10.728348 7.898802 11.018041 4.533385 11.881686 6.383196 9.375309 2.505613 9.782029 5.018273 10.780132 0.000000 4.565483 8.346105 6.466914 10.629574 6.974777 8.576435 8.227767 9.626505 7.173733 9.517107 5.793545 9.098332 8.462197 10.964346 6.123804 10.504631 7.516840 11.357164 3.425370 8.907144 3.929141 9.712322 2.170687 8.827099 3.439940 10.402659 1.095425 9.584204 2.181321 10.351788 9.527586 11.766191 5.475494 11.008503 7.982733 12.431956 5.023196 9.952286 2.526193 8.375478 4.348433 11.136017 0.000000 8.346118 4.565482 6.466945 10.629572 8.576432 6.974777 9.626500 8.227763 7.173741 9.517103 9.098328 5.793538 10.964339 8.462190 10.504621 6.123793 11.357155 7.516829 8.907161 3.425370 9.712391 3.929140 8.827089 2.170686 10.402750 3.439939 9.584223 1.095423 10.351856 2.181320 11.766182 9.527576 11.008489 5.475479 12.431946 7.982718 9.952375 5.023194 8.375425 2.526194 11.136139 4.348432 9.749729 0.000000 5.325012 9.374728 7.026737 10.889478 7.437547 9.257039 8.549457 10.175904 7.767577 9.883174 6.233638 9.943674 8.610676 11.550874 6.321696 11.349092 7.584916 12.079948 3.910575 9.886250 3.447528 10.396911 3.445749 10.057350 2.181017 11.058862 2.182508 10.738861 1.094971 11.228600 9.610393 12.267542 5.612671 11.946983 7.910184 13.165870 4.353893 10.439192 4.364146 9.839302 2.514002 11.597244 2.516110 11.056988 0.000000 9.374767 5.325012 7.026780 10.889560 9.257083 7.437597 10.175964 8.549521 7.767622 9.883245 9.943710 6.233666 11.550937 8.610746 11.349131 6.321730 12.080001 7.584974 9.886258 3.910575 10.396968 3.447528 10.057303 3.445748 11.058913 2.181017 10.738813 2.182508 11.228601 1.094971 12.267611 9.610470 11.947012 5.612686 13.165925 7.910242 10.439292 4.353892 9.839219 4.364147 11.597327 2.514002 11.056903 2.516109 11.890098 0.000000 C26H16O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2757999999997 AuxInfo=1/0/N:29,30,25,27,26,28,17,18,21,23,22,24,13,14,15,16,19,20,7,8,11,12,5,6,10,9,4,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:46OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s5s6;s4s7s8;s1s5;s2s6;s7;s8;s11;s12;s13s15;s14s16;s1;s2;s19;s20;s19;s20;s21;s22;s23;s24;s25s27;s26s28;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1853559 0.1109880 0.0732700 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= 22578 NPrTT= 118048 LenC2= 18115 LenP2D= 55304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.98D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 318 318 318 318 318 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1299.13595172653 -1299.25522481054 -0.119273084008 -1299.36178312609 -0.106558315551 -1298.53463951610 0.827143609990 -1299.50208078500 -0.967441268900 -1299.54447103649 -0.042390251490 -1299.56488301599 -0.020411979501 -1299.56881300344 -0.003929987455 -1299.56911614833 -0.000303144885 -1299.56912923369 -0.000013085363 -1299.56885497499 0.000274258703 -1299.56885452244 0.000000452544 -1299.56885600715 -0.000001484707 -1299.56885634820 -0.000000341047 -1299.56885654241 -0.000000194215 -1299.56885654962 -0.000000007204 -1299.56885655010 -0.000000000484 -1299.56885655023 -0.000000000131 -1299.56885655029 -0.000000000056 -1299.56885655 19 1.293183562278e+03 -8.192050605480e+03 3.017401918340e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1546673639. IVT= 354506 IEndB= 354506 NGot= 4160749568 MDV= 2632538782 LenX= 2632538782 LenY= 2632428117 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= 55278 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 4160748772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1546333017. 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= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 1.07D+03 1.97D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 6.18D+02 8.22D+00. 138 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 1.33D+00 1.19D-01. 138 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 1.13D-03 3.69D-03. 116 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 2.98D-07 3.88D-05. 20 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 4.12D-11 6.12D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 1.17D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 691 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.794 0.001 385.546 0.000 20.081 181.003 679.537 0.003 811.215 0.000 74.203 369.913 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5184.100S 2017-05-30T20:55:40.000+02:00 -18.81033 -18.81033 -18.76422 -18.75762 -10.00120 -10.00086 -9.99294 -9.99293 -9.97388 -9.97388 -9.94116 -9.94115 -9.94004 -9.94004 -9.93334 -9.93333 -9.93230 -9.93229 -9.92456 -9.92456 -9.91475 -9.91475 -9.91372 -9.91372 -9.91339 -9.91339 -9.91043 -9.91043 -9.90858 -9.90857 -0.99734 -0.99643 -0.95814 -0.95178 -0.81366 -0.80390 -0.78149 -0.78039 -0.74030 -0.71370 -0.71217 -0.70306 -0.68398 -0.68384 -0.67360 -0.67009 -0.62599 -0.61136 -0.58914 -0.58507 -0.57057 -0.55630 -0.55627 -0.53174 -0.51893 -0.51422 -0.50640 -0.47851 -0.47293 -0.45210 -0.44803 -0.44798 -0.44433 -0.43389 -0.42711 -0.42397 -0.42335 -0.40323 -0.40286 -0.39946 -0.39703 -0.38390 -0.38335 -0.38285 -0.37567 -0.36749 -0.36008 -0.35902 -0.35790 -0.34907 -0.34730 -0.34608 -0.33448 -0.33063 -0.32739 -0.32494 -0.32289 -0.31845 -0.30295 -0.30078 -0.29836 -0.29360 -0.25378 -0.25067 -0.24016 -0.23931 -0.23263 -0.23250 -0.21927 -0.21023 -0.20155 -0.19392 -0.13599 -0.09508 -0.06413 -0.05428 -0.04452 -0.04247 -0.03605 -0.03271 -0.00774 0.00025 0.05472 0.06007 0.07434 0.08588 0.09026 0.09470 0.09954 0.10986 0.11363 0.11547 0.12487 0.12771 0.12940 0.13051 0.13485 0.13575 0.13692 0.14230 0.14540 0.14927 0.15099 0.15283 0.17504 0.18044 0.18529 0.18683 0.19012 0.20248 0.20553 0.20786 0.21368 0.21651 0.21655 0.22508 0.23301 0.23973 0.24630 0.25153 0.25416 0.25534 0.26169 0.26566 0.27142 0.27210 0.27468 0.28062 0.28313 0.28953 0.29163 0.29709 0.30276 0.31107 0.31542 0.31813 0.32035 0.32718 0.33251 0.33263 0.33927 0.33942 0.34165 0.34591 0.35143 0.35158 0.35304 0.35939 0.36020 0.36236 0.36505 0.36537 0.36910 0.37423 0.37433 0.38081 0.38090 0.38682 0.38891 0.39093 0.39339 0.39589 0.40221 0.40556 0.40994 0.41053 0.41404 0.41685 0.43060 0.43210 0.43506 0.43602 0.44424 0.45408 0.45514 0.47505 0.47742 0.47816 0.48091 0.48506 0.49290 0.50605 0.50808 0.50968 0.52113 0.53232 0.53396 0.54513 0.55598 0.56409 0.57080 0.58557 0.58997 0.59980 0.60567 0.61045 0.61249 0.61406 0.61561 0.62251 0.63406 0.63852 0.64329 0.65455 0.65550 0.67224 0.67940 0.69056 0.70267 0.70713 0.71494 0.72263 0.74451 0.75178 0.78177 0.79378 0.80379 0.83661 0.85619 0.86990 0.88273 0.88382 0.89680 0.89945 0.90358 0.90562 0.91853 0.92032 0.92959 0.93430 0.93798 0.94020 0.95400 0.96587 0.97114 0.97220 0.99150 0.99681 1.01392 1.01851 1.03964 1.04581 1.05267 1.07943 1.09872 1.10816 1.11090 1.12906 1.13833 1.13856 1.14865 1.17493 1.18297 1.18664 1.20215 1.22741 1.23585 1.25217 1.26045 1.27903 1.28090 1.29799 1.32073 1.33871 1.44364 1.45213 1.48658 1.48686 1.66568 1.71775 1.81754 1.83554 22.22689 22.28949 22.29181 22.42633 22.50340 22.51498 22.51520 22.54627 22.55109 22.55479 22.56442 22.59862 22.60923 22.62392 22.62392 22.63010 22.65661 22.66332 22.66595 22.69265 22.71229 22.72681 22.76243 22.76266 22.77589 22.78192 41.53380 41.55870 41.57725 41.58466 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 C C C C C H H H H H H H H H H H H H H H H -0.283251 -0.283252 -0.138222 -0.201280 0.091686 0.091677 0.295379 0.295382 -0.143734 -0.205562 0.214558 0.214562 -0.409673 -0.409673 -0.370609 -0.370609 -0.208401 -0.208399 0.395930 0.395930 -0.358879 -0.358881 -0.392379 -0.392379 -0.207223 -0.207220 -0.193217 -0.193219 -0.251914 -0.251912 0.291813 0.291813 0.277445 0.277442 0.241333 0.241332 0.263976 0.263975 0.259270 0.259270 0.228589 0.228590 0.229638 0.229639 0.230330 0.230330 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 30 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 C C C C C -0.283251 -0.283252 -0.138222 -0.201280 0.091686 0.091677 0.295379 0.295382 -0.143734 -0.205562 0.214558 0.214562 -0.117860 -0.117860 -0.093164 -0.093167 0.032932 0.032933 0.395930 0.395930 -0.094903 -0.094906 -0.133109 -0.133109 0.021367 0.021370 0.036420 0.036420 -0.021584 -0.021582 0.00000 -5.68776643e-05 -3.18909349e-01 -5.86452814e-02 3.90793727e+02 7.28695975e-04 3.85545825e+02 9.51147306e-05 2.00811210e+01 1.81003068e+02 -7.6037 -6.1188 -0.0004 -0.0002 0.0003 2.5978 14.7897 15.6780 29.2843 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5627 15.6532 29.2626 31.7769 38.3477 43.0034 55.2828 93.6581 107.3234 146.6652 153.3066 167.9764 204.0930 220.7608 221.4990 237.6123 259.7741 272.3938 309.1174 341.8177 368.6874 380.0221 390.9182 409.4818 410.0971 413.5196 437.2827 475.1149 475.4668 489.8023 492.1638 496.8682 524.7041 557.1185 563.1018 600.5950 606.2235 614.7561 622.2612 638.7063 667.7836 680.2005 689.8022 690.7034 725.6807 747.6834 751.2348 753.0689 762.3813 767.4419 789.0343 802.7813 815.6924 831.9423 832.3013 847.3383 867.0078 896.0094 901.4740 902.2043 933.3569 943.3377 957.4460 966.1338 966.3789 985.7071 985.7908 986.9135 987.2160 996.7066 998.9121 1014.9796 1019.7702 1023.5170 1062.4622 1077.4328 1078.1637 1085.4381 1148.6275 1162.4247 1163.1842 1170.4924 1170.6716 1176.8877 1179.1393 1189.6526 1191.0817 1219.6203 1230.8526 1240.6923 1254.5498 1303.9217 1308.8960 1309.7153 1379.2949 1382.2830 1387.2674 1394.7778 1427.7465 1434.2006 1437.4926 1443.6997 1445.4052 1447.1195 1471.1994 1471.7898 1538.5092 1551.6057 1568.2185 1584.5028 1594.6209 1595.7256 1596.2239 1605.5422 1608.8287 1612.3239 3132.1018 3132.1253 3141.4574 3141.4708 3143.9331 3143.9717 3156.5712 3156.6482 3162.6363 3162.9035 3165.8417 3165.8871 3173.7712 3174.3938 3176.0253 3176.0565 5.3818 6.1484 4.6641 5.8490 4.3295 6.0659 6.9722 5.1821 6.3464 6.3563 7.6780 6.0326 4.4681 5.0201 5.2244 5.5552 6.3663 6.2614 9.1293 6.2599 7.7850 8.6683 7.0239 3.2139 2.9159 4.9052 7.7175 4.7570 3.4815 5.4854 3.8733 4.9559 5.3073 7.3606 8.1620 6.0737 6.0565 6.0506 6.5304 6.0334 4.5695 6.5279 2.3119 2.2383 3.4651 2.6521 5.4626 1.9353 2.0025 2.7289 6.1705 1.9366 1.7277 1.2564 1.2621 7.3153 3.8891 6.5481 1.4163 1.4285 1.3710 1.5272 6.9414 1.3653 1.3686 1.6473 1.6060 3.1011 3.2710 1.3494 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