Gaussian 09 GINC-KIMIK2021 CBGUSER 000034753 EM64L-G09RevD.01 8-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 328.2329999999998 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,15,16,13,14,11,12,17,18,7,8,5,6,9,10,25,26,3,4,1,2/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)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:40OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s5;s6;s5;s6;s7;s8;s7;s8;s9;s10;s13s17;s14s18;s11;s12;s15s21;s16s22;s1s3s9;s2s4s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18920.inp" -scrdir="/scratch/" chk=000034753.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 000034753 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 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 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 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 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 2 25 26 25 26 7 9 11 8 10 12 13 15 14 16 17 25 18 26 21 27 22 28 19 29 20 30 23 31 24 32 19 33 20 34 35 36 23 37 24 38 39 40 1.4582 1.3679 1.3594 1.2345 1.2213 1.4153 1.4043 1.4045 1.4153 1.3916 1.4044 1.4044 1.4043 1.4043 1.4045 1.3953 1.4601 1.3845 1.4843 1.3951 1.0875 1.395 1.0876 1.3953 1.088 1.3953 1.088 1.3952 1.0881 1.3951 1.088 1.3917 1.0872 1.3918 1.0864 1.0861 1.0861 1.3918 1.0861 1.3918 1.0861 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 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 2 1 7 7 9 8 8 10 5 5 13 6 6 14 5 5 17 6 6 18 5 5 21 6 6 22 7 7 19 8 8 20 7 7 23 8 8 24 9 9 19 10 10 20 13 13 17 14 14 18 11 11 23 12 12 24 15 15 21 16 16 22 1 1 3 2 2 4 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 25 26 9 11 11 10 12 12 13 15 15 14 16 16 17 25 25 18 26 26 21 27 27 22 28 28 19 29 29 20 30 30 23 31 31 24 32 32 19 33 33 20 34 34 17 35 35 18 36 36 23 37 37 24 38 38 21 39 39 22 40 40 3 9 9 4 10 10 107.6833 106.7401 119.2683 119.2693 121.4624 118.4185 119.2723 122.3091 119.2806 119.2758 121.4436 119.2896 119.2717 121.4386 120.6857 122.4281 116.8862 122.4258 121.5848 115.9894 120.6799 121.6027 117.7174 120.6865 121.5795 117.734 120.6789 120.5384 118.7828 120.6762 120.5431 118.7807 120.688 120.5342 118.7778 120.6817 120.5292 118.7891 120.0466 120.7526 119.2009 119.1472 121.3825 119.4703 120.04 119.9374 120.0226 120.0426 119.9413 120.016 120.0506 119.9595 119.9898 120.0456 119.9635 119.9908 120.0364 119.9526 120.011 120.0421 119.9455 120.0124 124.7049 111.1061 124.1873 126.5641 110.1876 123.2473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 2 2 1 1 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 5 5 25 25 5 5 17 17 6 6 26 26 6 6 18 18 5 5 27 27 6 6 28 28 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 11 11 37 37 12 12 38 38 1 1 1 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 2 25 25 26 26 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 25 25 25 25 18 18 18 18 26 26 26 26 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 26 3 9 4 10 13 15 13 15 17 25 17 25 21 27 21 27 14 16 14 16 18 26 18 26 22 28 22 28 19 29 19 29 23 31 23 31 20 30 20 30 24 32 24 32 19 33 19 33 1 3 1 3 20 34 20 34 2 4 2 4 23 37 23 37 24 38 24 38 17 35 17 35 18 36 18 36 21 39 21 39 22 40 22 40 13 35 13 35 14 36 14 36 15 39 15 39 16 40 16 40 179.9915 -0.4525 179.9968 -0.3766 179.9947 0.0024 -179.9924 179.9834 -0.0114 -0.0249 -179.9968 179.9945 0.0226 0.0266 -179.9718 -179.9928 0.0087 -0.0071 -179.9949 179.9906 0.0027 -0.0137 179.9964 179.9887 -0.0012 0.0132 -179.9762 -179.9892 0.0214 0.0067 -179.9976 -179.9986 -0.0029 -0.0065 179.9992 179.9988 0.0045 0.0115 -179.9905 179.999 -0.0029 -0.0176 -179.9995 179.9948 0.0129 0.0385 -179.9846 -179.9882 -0.0112 -90.4705 89.976 89.5567 -89.9968 0.0298 -179.9914 -179.9798 -0.0009 -90.3704 89.9862 89.639 -90.0044 -0.0237 179.993 179.9748 -0.0085 -0.0144 -179.9998 179.9754 -0.01 0.0065 179.9929 -179.9892 -0.0029 0.0046 -179.9994 -179.9934 0.0025 0.0096 -179.9929 -179.996 0.0015 0.0167 -179.9897 179.9989 -0.0075 -0.0291 179.9846 179.9936 0.0073 -0.0248 179.9792 179.996 0.0 0.0054 -179.9921 179.9887 -0.0087 -0.0006 -179.9942 179.9848 -0.0088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88998 LenC2= 13608 LenP2D= 42386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.32D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.00946 0.01179 0.01535 0.01864 0.01926 0.01989 0.01994 0.02004 0.02006 0.02017 0.02045 0.02083 0.02088 0.02091 0.02091 0.02093 0.02094 0.02098 0.02102 0.02125 0.02125 0.02162 0.02164 0.02168 0.02168 0.02170 0.02176 0.02180 0.02181 0.02182 0.02192 0.02205 0.02273 0.02363 0.05686 0.06140 0.12966 0.14918 0.15721 0.15996 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16008 0.16019 0.16067 0.16305 0.18547 0.21676 0.22010 0.22048 0.22107 0.22288 0.22597 0.23302 0.23567 0.23864 0.24564 0.24802 0.24944 0.25007 0.25080 0.25348 0.27029 0.27229 0.29399 0.30762 0.34343 0.35038 0.35042 0.35046 0.35056 0.35117 0.35170 0.35250 0.35264 0.35268 0.35269 0.35269 0.35272 0.35320 0.35507 0.37640 0.38506 0.39189 0.41016 0.41455 0.41941 0.42013 0.43009 0.43721 0.43966 0.44602 0.45399 0.45655 0.45770 0.45797 0.45812 0.45915 0.46256 0.46665 0.46707 0.46858 0.47184 0.48380 0.51052 0.52614 0.86197 0.92396 RFO step: Lambda=-5.57072056D-07. 1 2 3 0.00232032 0.00000339 0.00000000 0.00000095 0.00000035 0.00000035 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 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 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 2.86732 2.74395 2.74436 2.34958 2.34927 2.74359 2.74083 2.71133 2.74379 2.74087 2.71146 2.70874 2.70992 2.70868 2.70994 2.66042 2.81134 2.66035 2.81185 2.64197 2.06438 2.64190 2.06432 2.63823 2.07231 2.63819 2.07231 2.63658 2.07198 2.63652 2.07200 2.68948 2.06578 2.68948 2.06572 2.06825 2.06826 2.70101 2.07011 2.70104 2.07012 2.06973 2.06973 1.93152 1.93117 2.05659 2.06602 2.16049 2.05636 2.06582 2.16093 2.09095 2.08575 2.10649 2.09101 2.08588 2.10630 2.10437 2.10877 2.06988 2.10457 2.10832 2.07013 2.10593 2.08292 2.09414 2.10597 2.08290 2.09413 2.11185 2.07146 2.09986 2.11192 2.07139 2.09987 2.10823 2.07103 2.10392 2.10821 2.07105 2.10393 2.10862 2.07943 2.09493 2.10858 2.07931 2.09508 2.09385 2.10364 2.08568 2.09380 2.10358 2.08579 2.11033 2.08704 2.08580 2.11044 2.08702 2.08571 2.09009 2.10114 2.09196 2.09004 2.10119 2.09195 2.14018 1.87456 2.26819 2.14005 1.87496 2.26791 1.41489 0.12902 -3.03446 0.12873 -3.03555 0.01478 -3.12810 -3.13928 0.00103 -0.01624 -3.13839 3.13855 0.01640 -0.00342 3.11705 3.12491 -0.03780 0.01457 -3.12815 -3.13976 0.00070 -0.01605 -3.13772 3.13904 0.01736 -0.00315 3.11729 3.12488 -0.03786 -0.00278 3.13309 3.14011 -0.00719 0.00180 -3.14058 -3.14110 -0.00029 -0.00277 3.13325 3.13996 -0.00720 0.00195 -3.14054 -3.14078 -0.00009 0.00565 -3.11406 3.12823 0.00852 -2.60910 0.50844 0.55155 -2.61410 0.00567 -3.11367 3.12778 0.00844 -2.60868 0.50799 0.55245 -2.61407 0.00305 3.13949 -3.11729 0.01915 0.00299 3.13941 -3.11731 0.01911 -0.00828 3.12850 3.13912 -0.00729 -0.00807 3.12859 3.13919 -0.00734 -0.00225 3.14100 3.14014 0.00021 -0.00219 3.14091 3.14032 0.00024 0.00690 -3.12993 3.12641 -0.01042 0.00666 -3.13004 3.12581 -0.01090 -0.00017 3.13977 -3.13661 0.00333 -0.00028 3.13980 -3.13671 0.00338 -0.00021 -0.00012 -0.00021 -0.00018 0.00001 -0.00001 0.00003 0.00001 -0.00007 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00018 -0.00004 0.00001 -0.00007 0.00001 -0.00005 0.00003 -0.00007 0.00001 -0.00005 0.00000 -0.00006 0.00001 -0.00004 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00013 -0.00010 -0.00003 -0.00003 0.00006 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00009 0.00009 -0.00001 -0.00002 0.00003 0.00001 -0.00006 0.00005 0.00000 -0.00006 0.00006 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00004 0.00001 -0.00004 0.00004 0.00001 -0.00005 0.00004 0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00003 -0.00008 0.00005 -0.00001 -0.00002 -0.00005 -0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00009 0.00024 0.00006 -0.00001 -0.00015 0.00016 0.00002 0.00007 -0.00001 0.00011 0.00003 -0.00003 -0.00001 0.00005 0.00007 -0.00023 -0.00005 -0.00022 -0.00005 -0.00012 0.00002 0.00003 0.00017 0.00001 0.00009 0.00004 0.00012 0.00010 0.00008 0.00006 0.00004 -0.00069 -0.00031 -0.00041 -0.00022 -0.00008 0.00006 0.00015 0.00002 -0.00004 0.00012 -0.00010 -0.00002 0.00002 0.00002 0.00000 -0.00010 0.00048 -0.00014 0.00017 -0.00012 0.00001 -0.00007 0.00005 -0.00012 0.00002 -0.00010 0.00001 -0.00010 0.00003 -0.00005 0.00002 0.00001 -0.00002 0.00004 0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00004 -0.00004 -0.00028 -0.00023 -0.00015 -0.00014 0.00029 -0.00006 -0.00001 0.00008 0.00013 0.00005 -0.00018 0.00010 -0.00003 -0.00007 -0.00005 -0.00037 0.00041 -0.00008 -0.00024 0.00031 0.00005 -0.00037 0.00033 0.00003 -0.00031 0.00028 -0.00002 -0.00020 0.00021 -0.00004 -0.00018 0.00022 0.00006 -0.00025 0.00019 0.00006 -0.00027 0.00021 0.00015 0.00010 -0.00024 0.00014 0.00020 -0.00033 -0.00007 0.00016 -0.00009 -0.00006 0.00021 -0.00015 0.00010 -0.00005 -0.00006 0.00004 -0.00004 0.00000 -0.00012 0.00015 -0.00004 -0.00009 0.00015 -0.00006 -0.00004 0.00012 -0.00009 0.00005 -0.00018 0.00012 0.00131 -0.00194 -0.00250 -0.00276 -0.00267 -0.00008 -0.00014 0.00005 -0.00001 -0.00018 0.00037 -0.00032 0.00024 0.00013 0.00026 0.00027 0.00040 -0.00006 -0.00015 0.00019 0.00009 -0.00009 0.00017 -0.00035 -0.00009 -0.00001 0.00023 0.00026 0.00049 0.00017 0.00012 0.00024 0.00018 -0.00008 -0.00006 -0.00015 -0.00013 0.00010 0.00004 0.00020 0.00013 -0.00010 -0.00005 -0.00019 -0.00014 0.00036 0.00030 -0.00019 -0.00025 -0.00054 -0.00115 0.00001 -0.00061 0.00019 -0.00014 -0.00007 -0.00040 -0.00058 -0.00047 -0.00032 -0.00021 -0.00016 -0.00019 -0.00028 -0.00031 -0.00008 -0.00006 -0.00031 -0.00029 0.00000 -0.00012 0.00006 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00006 -0.00003 0.00004 -0.00006 0.00001 0.00002 -0.00004 -0.00003 -0.00027 -0.00015 -0.00020 -0.00009 -0.00015 -0.00015 0.00020 0.00020 0.00006 0.00016 0.00009 0.00019 0.00008 0.00007 0.00006 0.00005 2.86663 2.74364 2.74395 2.34936 2.34919 2.74365 2.74099 2.71135 2.74375 2.74099 2.71136 2.70872 2.70994 2.70870 2.70994 2.66031 2.81182 2.66022 2.81202 2.64185 2.06440 2.64183 2.06437 2.63810 2.07233 2.63809 2.07233 2.63648 2.07201 2.63647 2.07202 2.68950 2.06576 2.68952 2.06575 2.06823 2.06822 2.70102 2.07012 2.70103 2.07013 2.06970 2.06969 1.93124 1.93093 2.05645 2.06589 2.16078 2.05630 2.06581 2.16100 2.09108 2.08579 2.10631 2.09111 2.08585 2.10622 2.10433 2.10840 2.07029 2.10449 2.10808 2.07045 2.10598 2.08255 2.09447 2.10600 2.08259 2.09441 2.11183 2.07127 2.10007 2.11188 2.07121 2.10008 2.10829 2.07079 2.10411 2.10827 2.07078 2.10413 2.10877 2.07953 2.09468 2.10873 2.07951 2.09474 2.09378 2.10380 2.08559 2.09374 2.10379 2.08564 2.11043 2.08700 2.08574 2.11048 2.08698 2.08571 2.08998 2.10129 2.09192 2.08996 2.10134 2.09189 2.14014 1.87468 2.26810 2.14010 1.87479 2.26803 1.41620 0.12708 -3.03697 0.12596 -3.03822 0.01470 -3.12825 -3.13922 0.00101 -0.01642 -3.13802 3.13823 0.01663 -0.00329 3.11731 3.12518 -0.03741 0.01451 -3.12830 -3.13957 0.00080 -0.01614 -3.13755 3.13869 0.01728 -0.00315 3.11752 3.12514 -0.03737 -0.00261 3.13321 3.14035 -0.00701 0.00171 -3.14064 -3.14125 -0.00042 -0.00267 3.13329 3.14016 -0.00707 0.00186 -3.14059 -3.14097 -0.00023 0.00601 -3.11376 3.12804 0.00827 -2.60964 0.50728 0.55156 -2.61470 0.00587 -3.11381 3.12771 0.00804 -2.60926 0.50751 0.55213 -2.61429 0.00289 3.13930 -3.11757 0.01884 0.00291 3.13935 -3.11762 0.01882 -0.00828 3.12838 3.13918 -0.00735 -0.00807 3.12859 3.13925 -0.00728 -0.00219 3.14097 3.14018 0.00015 -0.00218 3.14094 3.14028 0.00021 0.00663 -3.13008 3.12621 -0.01050 0.00652 -3.13019 3.12600 -0.01070 -0.00011 3.13993 -3.13652 0.00352 -0.00021 3.13987 -3.13664 0.00343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000038 0.007741 0.002321 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.658980e-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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 2 25 26 25 26 7 9 11 8 10 12 13 15 14 16 17 25 18 26 21 27 22 28 19 29 20 30 23 31 24 32 19 33 20 34 35 36 23 37 24 38 39 40 1.5173 1.452 1.4523 1.2433 1.2432 1.4518 1.4504 1.4348 1.4519 1.4504 1.4348 1.4334 1.434 1.4334 1.434 1.4078 1.4877 1.4078 1.488 1.3981 1.0924 1.398 1.0924 1.3961 1.0966 1.3961 1.0966 1.3952 1.0964 1.3952 1.0965 1.4232 1.0932 1.4232 1.0931 1.0945 1.0945 1.4293 1.0955 1.4293 1.0955 1.0953 1.0953 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 7 7 9 8 8 10 5 5 13 6 6 14 5 5 17 6 6 18 5 5 21 6 6 22 7 7 19 8 8 20 7 7 23 8 8 24 9 9 19 10 10 20 13 13 17 14 14 18 11 11 23 12 12 24 15 15 21 16 16 22 1 1 3 2 2 4 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 25 26 9 11 11 10 12 12 13 15 15 14 16 16 17 25 25 18 26 26 21 27 27 22 28 28 19 29 29 20 30 30 23 31 31 24 32 32 19 33 33 20 34 34 17 35 35 18 36 36 23 37 37 24 38 38 21 39 39 22 40 40 3 9 9 4 10 10 110.6682 110.6477 117.8342 118.3745 123.7872 117.8207 118.363 123.8119 119.8027 119.5045 120.6928 119.8059 119.5122 120.6819 120.5718 120.8237 118.5954 120.5829 120.7977 118.6098 120.6612 119.3425 119.9852 120.663 119.3411 119.9848 120.9999 118.6861 120.3132 121.004 118.6818 120.3134 120.7929 118.6614 120.5457 120.7913 118.6627 120.546 120.8151 119.1425 120.0305 120.813 119.1357 120.039 119.9688 120.5298 119.5009 119.9661 120.5264 119.5069 120.9131 119.5788 119.5075 120.9195 119.5772 119.5026 119.7535 120.3862 119.8603 119.7507 120.3894 119.8599 122.6231 107.4047 129.9578 122.6157 107.4274 129.9414 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001 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 25 2 2 1 1 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 5 5 25 25 5 5 17 17 6 6 26 26 6 6 18 18 5 5 27 27 6 6 28 28 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 11 11 37 37 12 12 38 1 1 1 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 2 25 25 26 26 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 25 25 25 25 18 18 18 18 26 26 26 26 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 26 3 9 4 10 13 15 13 15 17 25 17 25 21 27 21 27 14 16 14 16 18 26 18 26 22 28 22 28 19 29 19 29 23 31 23 31 20 30 20 30 24 32 24 32 19 33 19 33 1 3 1 3 20 34 20 34 2 4 2 4 23 37 23 37 24 38 24 38 17 35 17 35 18 36 18 36 21 39 21 39 22 40 22 40 13 35 13 35 14 36 14 36 15 39 15 39 16 40 16 81.0673 7.3923 -173.862 7.3755 -173.9244 0.847 -179.227 -179.8673 0.0587 -0.9303 -179.8168 179.8258 0.9394 -0.1962 178.594 179.0439 -2.1659 0.8348 -179.2297 -179.8951 0.0403 -0.9194 -179.7782 179.8536 0.9949 -0.1803 178.6078 179.0427 -2.1692 -0.1596 179.513 179.9153 -0.4121 0.1029 -179.9421 -179.9717 -0.0167 -0.1589 179.522 179.9065 -0.4127 0.1119 -179.9399 -179.9532 -0.005 0.3234 -178.4225 179.2343 0.4884 -149.4904 29.1313 31.6015 -149.7767 0.3251 -178.3999 179.2085 0.4834 -149.4663 29.1056 31.6528 -149.7753 0.175 179.8794 -178.6074 1.097 0.1714 179.875 -178.6089 1.0947 -0.4743 179.2498 179.8584 -0.4175 -0.4622 179.2549 179.8621 -0.4208 -0.1291 179.9659 179.9168 0.0118 -0.1256 179.9611 179.9272 0.0139 0.3952 -179.3317 179.1301 -0.5969 0.3818 -179.3381 179.0955 -0.6245 -0.0099 179.8956 -179.7145 0.191 -0.0162 179.8976 -179.72 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2329999999998 AuxInfo=1/0/N:23,24,21,22,19,20,15,16,13,14,11,12,17,18,7,8,5,6,9,10,25,26,3,4,1,2/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)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:40OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s5;s6;s5;s6;s7;s8;s7;s8;s9;s10;s13s17;s14s18;s11;s12;s15s21;s16s22;s1s3s9;s2s4s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458196 0.000000 2.306093 2.541458 0.000000 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0.23391 0.51916 0.23654 0.51926 0.23660 0.51833 0.22794 0.51844 0.22588 0.51924 0.23908 0.51950 0.23910 0.51979 0.24270 0.51979 0.24302 0.52002 0.24203 0.52005 0.24227 -0.1509 -0.8435 0.0427 0.8579 -105.0746 -122.9419 -168.1404 -0.0830 -11.0769 0.0625 26.9777 9.1104 -36.0881 -0.0830 -11.0769 0.0625 -4.6978 1.8983 0.2584 -0.6655 7.2438 0.4176 0.0266 -5.9140 0.1276 -1.7651 -11827.4044 -2217.5414 -624.3673 -3.0227 -464.8300 -0.2025 0.4440 13.6900 0.2094 -2308.9999 -2611.4664 -571.4745 0.5877 -20.4980 0.1201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:23,24,21,22,19,20,15,16,13,14,11,12,17,18,7,8,5,6,9,10,25,26,3,4,1,2/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)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:40OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s5;s6;s5;s6;s7;s8;s7;s8;s9;s10;s13s17;s14s18;s11;s12;s15s21;s16s22;s1s3s9;s2s4s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.517321 0.000000 2.366625 2.688457 0.000000 2.687961 2.366595 3.433414 0.000000 3.680759 4.950997 3.092407 5.398187 0.000000 4.950742 3.681151 5.399947 3.091709 8.086187 0.000000 4.797982 6.191221 4.515404 6.440980 1.451847 9.298539 0.000000 6.191487 4.798762 6.443341 4.514761 9.299588 1.451949 10.572300 0.000000 2.369381 3.735733 2.476898 4.084620 1.450387 6.856468 2.485534 8.134061 0.000000 3.736228 2.370115 4.086682 2.476832 6.857622 1.450405 8.134463 2.485462 5.680903 0.000000 4.315520 5.304310 2.997328 6.005571 1.434775 8.368388 2.479179 9.440656 2.544937 7.062560 0.000000 5.303465 4.315661 6.006939 2.996940 8.366946 1.434843 9.437905 2.479177 7.060309 2.545306 8.848161 0.000000 4.937752 6.422153 5.229923 6.410260 2.496229 9.410720 1.433403 10.768493 2.841800 8.365568 3.792303 9.355522 0.000000 6.423169 4.938913 6.413324 5.229451 9.413472 2.496333 10.770411 1.433372 8.366504 2.841668 9.360088 3.792342 11.128489 0.000000 6.091869 7.424148 5.493479 7.755213 2.492993 10.543415 1.434026 11.768791 3.800363 9.341273 2.839982 10.745535 2.491888 11.879413 0.000000 7.424182 6.092599 7.757452 5.492880 10.543838 2.493191 11.767974 1.434040 9.340341 3.800414 10.747784 2.840039 11.876490 2.491740 12.993047 0.000000 2.696054 4.154251 3.637836 4.091187 2.482479 7.054996 2.845299 8.431168 1.407832 6.051690 3.816970 7.001497 2.441241 8.861104 4.279306 9.521988 0.000000 4.155872 2.697484 4.094348 3.637924 7.058368 2.482605 8.433951 2.845292 6.053486 1.407799 7.006137 3.817297 8.862483 2.441188 9.525485 4.279313 6.674036 0.000000 4.087419 5.564403 4.887698 5.383507 2.874723 8.402530 2.462731 9.800202 2.461776 7.452219 4.308446 8.240459 1.396089 10.271867 3.771459 10.845761 1.423213 8.096832 0.000000 5.566072 4.088877 5.387037 4.887591 8.406511 2.874894 9.803563 2.462738 7.454273 2.461718 8.246115 4.308671 10.273509 1.396070 10.850115 3.771374 8.096809 1.423210 9.519466 0.000000 5.693576 6.681463 4.323305 7.371575 2.461514 9.713619 2.838689 10.748002 3.811328 8.406970 1.398070 10.207186 4.272091 10.607145 2.443133 12.059451 4.943007 8.277255 5.131636 9.459100 0.000000 6.680529 5.693724 7.372928 4.322881 9.711833 2.461563 10.744708 2.838576 8.404419 3.811562 10.207003 1.398033 10.601817 4.271947 12.056671 2.443084 8.272138 4.943165 9.452679 5.131658 11.555287 0.000000 6.465575 7.635906 5.423696 8.158107 2.864052 10.731368 2.460002 11.852291 4.313068 9.464832 2.459820 11.091237 3.768887 11.812507 1.395220 13.129199 5.137957 9.463379 4.922515 10.704324 1.429313 12.424996 0.000000 7.635447 6.466062 8.159930 5.423190 10.730549 2.864235 11.850016 2.459967 9.462975 4.313251 11.092191 2.459880 11.808079 3.768736 13.127588 1.395187 9.458883 5.138059 10.698638 4.922482 12.426300 1.429328 13.392297 0.000000 1.452037 2.442528 1.243344 3.166741 2.555017 5.595496 3.862162 6.793339 1.487699 4.326719 3.011843 6.002609 4.328734 6.928681 5.047125 8.061807 2.490004 4.586442 3.809151 5.977522 4.409557 7.385666 5.269469 8.319680 0.000000 2.442402 1.452253 3.167326 1.243179 5.595051 2.554935 6.792290 3.862199 4.325589 1.487964 6.002775 3.012002 6.926756 4.328874 8.061014 5.047242 4.584026 2.490392 5.974893 3.809481 7.385943 4.409678 8.319444 5.269630 3.095247 0.000000 3.992913 4.710726 2.270665 5.583183 2.188173 7.654767 3.470841 8.632465 2.788481 6.316151 1.092425 8.268901 4.678038 8.450948 3.932178 9.969691 4.186060 6.120478 4.962168 7.298231 2.162081 9.629350 3.448543 10.414197 2.669852 5.412189 0.000000 4.709486 3.992793 5.584155 2.270648 7.652473 2.188192 8.628833 3.470842 6.313305 2.789009 8.267894 1.092393 8.445620 4.678133 9.966442 3.932202 6.115309 4.186546 7.291956 4.962514 9.628399 2.162016 10.412124 3.448551 5.411598 2.670130 7.799279 0.000000 5.996641 7.490861 6.312521 7.406659 3.482290 10.438046 2.183180 11.812431 3.938405 9.427592 4.660250 10.316751 1.096619 12.205144 2.705399 12.891250 3.439340 9.952112 2.167276 11.365011 4.894761 11.528085 4.096139 12.769546 5.425323 7.976163 5.622612 9.372468 0.000000 7.492001 5.997875 7.409941 6.312005 10.441238 3.482362 11.814793 2.183105 9.428781 3.938273 10.321947 4.660188 12.205430 1.096620 12.894771 2.705082 9.950863 3.439301 11.363506 2.167262 11.534213 4.894472 12.774744 4.095801 7.978282 5.425464 9.378435 5.622607 13.285218 0.000000 6.963100 8.352611 6.529614 8.581472 3.479783 11.455629 2.183325 12.718301 4.666923 10.290909 3.936391 11.575066 2.705135 12.883713 1.096446 13.912631 4.898394 10.538018 4.097086 11.880994 3.443845 12.860843 2.168820 13.982306 6.005491 8.964897 5.028585 10.744774 2.454409 13.912113 0.000000 8.352843 6.963931 8.583917 6.528987 11.456585 3.479974 12.718051 2.183358 10.290335 4.666898 11.577975 3.936454 12.881263 2.704937 13.913316 1.096453 10.534824 4.898299 11.877000 4.096887 12.864417 3.443818 13.984712 2.168800 8.965929 6.005590 10.748667 5.028617 13.909084 2.453992 14.856864 0.000000 2.355794 3.673126 3.843756 3.388809 3.467819 6.319260 3.938353 7.727071 2.162389 5.436319 4.702229 6.153393 3.429861 8.270323 5.372371 8.748019 1.093165 6.215541 2.185814 7.623954 5.918630 7.387210 6.206512 8.608245 2.675431 3.955482 4.892073 5.233516 4.341170 9.365448 5.973709 9.783089 0.000000 3.675415 2.357424 3.392058 3.843918 6.323663 3.467826 7.731075 3.938307 5.439122 2.162259 6.158843 4.702472 8.273152 3.429841 8.752656 5.372338 6.216834 1.093131 7.625492 2.185875 7.393065 5.918728 8.613656 6.206564 3.958455 2.675724 5.239322 4.892497 9.368257 4.341197 9.787521 5.973588 5.904128 0.000000 4.708223 6.134410 5.795447 5.751135 3.969054 8.755162 3.457255 10.183812 3.445720 7.930498 5.402842 8.435255 2.167788 10.769648 4.657420 11.138314 2.181169 8.699506 1.094468 10.114748 6.199547 9.563393 5.895128 10.870081 4.670604 6.444534 6.040726 7.429523 2.505568 11.865760 4.797259 12.195979 2.509283 8.320625 0.000000 6.136655 4.709928 5.755190 5.795516 8.760548 3.969233 10.188749 3.457230 7.933641 3.445718 8.442464 5.403076 10.772823 2.167740 11.144435 4.657240 8.700603 2.181237 10.116094 1.094475 9.571592 6.199533 10.877623 5.895007 6.447856 4.671052 7.437255 6.041120 11.868916 2.505502 12.201805 4.796915 8.320025 2.509509 10.778702 0.000000 6.358865 7.175805 4.733905 7.981315 3.451659 10.092046 3.934118 11.019759 4.700865 8.766608 2.160232 10.698702 5.367519 10.753654 3.430459 12.352887 5.923469 8.482107 6.203576 9.559160 1.095455 12.039818 2.187541 12.817518 5.056039 7.887710 2.484851 10.206694 5.971485 11.619023 4.344096 13.093388 6.850365 7.557649 7.278902 9.559168 0.000000 7.174547 6.358856 7.982369 4.733636 10.089344 3.451705 11.015357 3.934011 8.763407 4.701172 10.697585 2.160187 10.747153 5.367382 12.348882 3.430387 8.476288 5.923689 9.551715 6.203630 12.038750 1.095462 12.815017 2.187507 7.887050 5.056208 10.206818 2.484768 11.611557 5.971180 13.088482 4.344041 7.551315 6.850534 9.549842 7.278923 12.589216 0.000000 7.544177 8.688844 6.423826 9.228196 3.959210 11.765122 3.455183 12.857019 5.408315 10.491878 3.445447 12.146876 4.655607 12.772910 2.166136 14.140579 6.206244 10.437139 5.895696 11.641164 2.191201 13.476058 1.095255 14.426406 6.339152 9.379507 4.344012 11.479033 4.796914 13.711954 2.506469 14.977015 7.282441 9.563525 6.817089 11.761491 2.514183 13.870256 0.000000 8.688279 7.544634 9.229976 6.423313 11.764009 3.959393 12.854320 3.455180 10.489775 5.408498 12.147625 3.445478 12.767932 4.655468 14.138541 2.166142 10.432295 6.206339 11.634946 5.895650 13.477151 2.191211 14.426087 1.095256 9.379632 6.339308 11.480981 4.343974 13.706091 4.796569 14.974093 2.506500 9.557825 7.282489 11.753291 6.816934 13.872626 2.514113 15.459131 0.000000 0.5951144 0.0806603 0.0738000 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88998 LenC2= 13153 LenP2D= 41063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.19D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 265 265 265 265 265 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1145.62393521408 -1144.79788299169 0.826052222394 -1145.75895286727 -0.961069875584 -1146.05911277698 -0.300159909710 -1146.07300569297 -0.013892915993 -1146.08697724480 -0.013971551824 -1146.08786742650 -0.000890181698 -1146.08798752960 -0.000120103100 -1146.08801043353 -0.000022903932 -1146.08801377244 -0.000003338910 -1146.08797240439 0.000041368043 -1146.08796700289 0.000005401507 -1146.08797321257 -0.000006209684 -1146.08797324588 -0.000000033311 -1146.08797333381 -0.000000087928 -1146.08797334516 -0.000000011346 -1146.08797334630 -0.000000001149 -1146.08797334632 -0.000000000012 -1146.08797334640 -0.000000000086 -1146.08797335 19 1.142489591928e+03 -6.786209946259e+03 2.441027698925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.93676812e-02 -3.31840472e-01 1.67822962e-02 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029025274 0.000265915 0.030800594 0.021785773 0.000335953 -0.032776695 0.008290258 0.000483169 -0.017131880 -0.016740446 0.000777896 0.033514282 0.010630441 -0.006340596 -0.002856123 -0.002569213 -0.011748697 0.000529034 -0.010147873 0.001670569 0.002000872 0.011461405 0.000108530 -0.002313797 -0.004367175 0.024746958 0.012957052 -0.022811842 0.024846240 -0.005370164 0.006828002 -0.023921733 -0.001603739 -0.007537734 -0.023712736 0.001743828 -0.007293252 0.021534808 0.002548818 0.007264696 0.021647541 -0.002532398 -0.009436592 -0.021044556 0.002676018 0.009533687 -0.020876553 -0.002701520 0.017546086 0.002187802 -0.004763830 -0.010677269 0.006668165 0.002748197 -0.023959967 -0.000574975 0.005736438 0.025101577 0.001281541 -0.005995951 0.023786348 0.000721203 -0.007124448 -0.023933525 0.000947148 0.007163550 -0.024925551 0.002579253 0.007586300 0.025074553 0.002591307 -0.007637973 -0.010169051 -0.004535833 -0.031315222 0.036161206 -0.005086584 0.014239144 0.005538022 0.003116584 -0.002090662 -0.005513210 0.003081521 0.002074391 -0.005285379 -0.002209305 0.001856697 0.005265033 -0.002214351 -0.001867004 -0.005108368 0.003007083 0.001503340 0.005187632 0.002927465 -0.001524773 0.004529326 0.003406874 -0.000798963 -0.004737711 0.003451100 0.000797333 -0.002406793 0.005255531 0.000720864 0.002697016 0.005238495 -0.000800281 0.003092318 -0.005276302 -0.001050644 -0.003105508 -0.005235352 0.001055317 -0.003701847 -0.005048277 0.001088272 0.003680204 -0.005052799 -0.001084270 0.036161206 0.012437479 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1146.13420291491 -1146.13439614058 -0.000193225667 -1146.13439578238 0.000000358197 -1146.13432915088 0.000066631496 -1146.13432649305 0.000002657836 -1146.13432964820 -0.000003155158 -1146.13432960128 0.000000046924 -1146.13432971241 -0.000000111131 -1146.13432971554 -0.000000003124 -1146.13432971578 -0.000000000246 -1146.13432971592 -0.000000000142 -1146.13432972 11 1.140555399671e+03 -6.702965240087e+03 2.401012211421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 -18.854168 -18.854167 -18.778295 -18.778247 -10.041091 -10.041065 -9.942096 -9.942060 -9.936998 -9.936972 -9.931966 -9.931959 -9.926823 -9.926803 -9.926658 -9.926651 -9.921719 -9.921709 -9.918114 -9.918108 -9.917450 -9.917444 -9.916724 -9.916715 -9.911239 -9.911219 -1.058113 -0.991031 -0.964391 -0.876042 -0.811099 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57.375962 57.376342 105.845243 105.848533 105.839981 105.841579 1.140555399671D+03 PT10460.400S Mon May 8 18:21:33 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 H H H H H H H H H H H H H H -0.098626 -0.088757 -0.177426 -0.168170 0.191000 0.194810 0.417998 0.416139 0.238367 0.233487 -0.368490 -0.366584 -0.439806 -0.444173 -0.430337 -0.431733 -0.380384 -0.383413 -0.237535 -0.237311 -0.256280 -0.256761 -0.243258 -0.243329 0.071799 0.069471 0.247074 0.246360 0.247463 0.247126 0.244302 0.244144 0.253730 0.255680 0.241683 0.241396 0.237514 0.237188 0.237958 0.237688 0.00000 -10.04107 -9.94210 -9.94206 -9.93700 -9.93697 -9.93197 -9.93196 -9.92682 -9.92680 -9.92666 -9.92665 -9.92172 -9.92171 -9.91811 -9.91811 -9.91745 -9.91744 -9.91672 -9.91672 -9.91124 -9.91122 -1.05811 -0.99103 -0.96439 -0.87604 -0.81110 -0.80923 -0.76230 -0.75965 -0.72700 -0.72128 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13285 0.85868 0.99633 0.93537 0.81882 1.20443 1.23862 0.20236 0.38260 0.40453 1.13285 0.85868 0.99635 0.93539 0.81752 1.20372 1.24050 0.20069 0.38292 0.40588 1.13254 0.85912 0.97773 0.86650 1.23820 1.09679 1.03822 0.39059 0.34544 0.27033 1.13254 0.85912 0.97773 0.86643 1.24055 1.09497 1.03782 0.39176 0.34261 0.27181 1.17436 0.81375 0.75243 0.49146 0.89986 0.78095 0.91739 -0.14867 0.18731 -0.07769 1.17436 0.81375 0.75242 0.49159 0.90015 0.78143 0.91654 -0.14968 0.18676 -0.07618 1.17435 0.81382 0.75584 0.44467 0.91239 0.78231 0.91212 -0.27203 0.18880 -0.11461 1.17435 0.81382 0.75584 0.44474 0.91279 0.78264 0.91134 -0.27316 0.18821 -0.11286 1.17430 0.81385 0.74885 0.48349 0.87337 0.82694 0.91835 -0.09789 0.21810 -0.09462 1.17430 0.81385 0.74884 0.48362 0.87340 0.82743 0.91770 -0.09898 0.21737 -0.09300 1.17437 0.81398 0.75317 0.56502 0.95747 0.75843 0.90104 0.14501 0.21925 0.07918 1.17437 0.81398 0.75318 0.56498 0.95797 0.75882 0.90016 0.14481 0.21860 0.08001 1.17441 0.81398 0.75795 0.55738 0.94281 0.74839 0.91006 0.19771 0.22810 0.09407 1.17441 0.81398 0.75795 0.55739 0.94345 0.74876 0.90909 0.19754 0.22746 0.09489 1.17438 0.81401 0.75324 0.55542 0.92143 0.76855 0.92240 0.13694 0.23581 0.13843 1.17438 0.81401 0.75324 0.55543 0.92185 0.76898 0.92154 0.13645 0.23568 0.13904 1.17441 0.81397 0.75721 0.58093 0.94957 0.73692 0.91406 0.12973 0.20944 0.06275 1.17441 0.81397 0.75721 0.58086 0.95027 0.73715 0.91317 0.12949 0.20927 0.06339 1.17438 0.81413 0.75328 0.53085 0.90855 0.77096 0.93660 -0.04031 0.23475 0.15698 1.17438 0.81413 0.75328 0.53085 0.90902 0.77145 0.93565 -0.04117 0.23516 0.15743 1.17442 0.81410 0.75580 0.53706 0.90951 0.75856 0.93312 -0.03387 0.23565 0.15890 1.17442 0.81410 0.75581 0.53702 0.91000 0.75910 0.93209 -0.03463 0.23598 0.15930 1.17441 0.81414 0.75508 0.53460 0.92611 0.76338 0.91616 0.09838 0.23206 0.02614 1.17441 0.81414 0.75508 0.53463 0.92664 0.76373 0.91527 0.09817 0.23115 0.02724 1.17464 0.81369 0.80465 0.30059 0.87358 0.76001 0.80526 0.08720 0.09602 0.12265 1.17464 0.81369 0.80466 0.30081 0.87355 0.76088 0.80432 0.08670 0.09518 0.12402 0.51074 0.20524 0.51076 0.20527 0.51509 0.24131 0.51509 0.24131 0.51548 0.24444 0.51548 0.24443 0.51065 0.21247 0.51067 0.21249 0.51480 0.24793 0.51479 0.24792 0.51541 0.25189 0.51541 0.25191 0.51559 0.25182 0.51559 0.25182 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 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 H H H H H H H H H H H H H H -0.174592 -0.174499 -0.215477 -0.215338 0.208849 0.208853 0.402345 0.402294 0.135269 0.135487 -0.366920 -0.366855 -0.424861 -0.424919 -0.420585 -0.420601 -0.329002 -0.329191 -0.240183 -0.240177 -0.243241 -0.243196 -0.240446 -0.240465 0.161701 0.161552 0.284017 0.283974 0.243601 0.243607 0.240076 0.240088 0.276873 0.276841 0.237274 0.237283 0.232701 0.232686 0.232584 0.232589 0.00000 6.98779252e-04 -2.98445277e-02 2.33171577e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0018 -0.0759 0.0059 0.0761 -94.6578 -158.3212 -130.5184 -0.3482 -3.8568 0.1715 33.1747 -30.4887 -2.6859 -0.3482 -3.8568 0.1715 1.1006 98.9336 -0.1138 0.3208 61.6650 0.1007 -0.1721 28.6629 -0.4811 35.7688 -13479.1882 -561.5150 -1936.4358 18.1659 -599.6585 40.5634 -1.4232 -562.7130 -0.3886 -3075.4897 -2620.9875 -460.2301 3.2385 -220.2954 10.2941 0 -1146.1343297 9.722E-9 6.521E-5 24.6645412,-22.6676339,-1.9969073,-0.2588493,-2.8674034,0.1275224 C01 [X(C22H14O4)] 0.0006988 -0.0298445 0.0023317 @ 0.000133544 0.000056845 -0.000031465 -0.000063667 0.000154524 0.000014369 -0.000055307 -0.000105748 0.000136944 -0.000025336 0.000020229 -0.000013672 0.000057459 0.000019914 -0.000062512 0.000063490 0.000002112 0.000035840 0.000032671 -0.000011074 0.000002020 -0.000062598 -0.000013553 0.000017126 -0.000135679 -0.000119607 0.000184666 -0.000022392 -0.000084107 -0.000071166 -0.000128164 0.000051299 -0.000108034 0.000084747 0.000043659 0.000033262 0.000071447 -0.000016475 0.000059108 -0.000062994 -0.000021191 -0.000062951 -0.000007859 0.000031015 -0.000112071 0.000000758 0.000027420 0.000106840 0.000002529 0.000036374 -0.000048964 -0.000008477 0.000059423 0.000073680 -0.000097625 0.000012226 -0.000017658 0.000093102 0.000013848 -0.000000002 0.000087898 -0.000031663 0.000057860 -0.000061818 -0.000020579 -0.000030950 -0.000062649 0.000000507 0.000062819 0.000046243 -0.000006157 -0.000049297 0.000300671 0.000093740 -0.000188115 -0.000128226 -0.000105455 0.000025436 0.000032350 -0.000029984 0.000034881 -0.000048898 -0.000032478 -0.000026467 -0.000024245 0.000008496 -0.000036408 0.000021305 0.000010754 0.000034817 0.000010031 -0.000012974 0.000029491 -0.000013513 -0.000013426 -0.000031324 -0.000024263 0.000009978 0.000000521 0.000010392 -0.000022569 -0.000019525 0.000018912 -0.000007688 -0.000011759 -0.000029907 -0.000007108 0.000015746 -0.000005166 0.000010112 -0.000006547 0.000002848 0.000006822 0.000004809 0.000026742 -0.000005299 -0.000023482 -0.000028356 -0.000002160 0.000022135 328.2329999999998 AuxInfo=1/0/N:23,24,21,22,19,20,15,16,13,14,11,12,17,18,7,8,5,6,9,10,25,26,3,4,1,2/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)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:40OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s5;s6;s5;s6;s7;s8;s7;s8;s9;s10;s13s17;s14s18;s11;s12;s15s21;s16s22;s1s3s9;s2s4s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000034753 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C22H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2329999999998 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,15,16,13,14,11,12,17,18,7,8,5,6,9,10,25,26,3,4,1,2/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)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:40OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s5;s6;s5;s6;s7;s8;s7;s8;s9;s10;s13s17;s14s18;s11;s12;s15s21;s16s22;s1s3s9;s2s4s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7866.inp" -scrdir="/scratch/" chk=000034753-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000034753 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 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 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 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 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 (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| 0.000366 0.000096 0.087172 0.027318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.477791e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2015.2633382566 288 680 288 89 89 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 40 40 40 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 0 328.2329999999998 AuxInfo=1/0/N:23,24,21,22,19,20,15,16,13,14,11,12,17,18,7,8,5,6,9,10,25,26,3,4,1,2/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)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:40OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s5;s6;s5;s6;s7;s8;s7;s8;s9;s10;s13s17;s14s18;s11;s12;s15s21;s16s22;s1s3s9;s2s4s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.517321 0.000000 2.366625 2.688457 0.000000 2.687960 2.366594 3.433414 0.000000 3.680759 4.950997 3.092407 5.398188 0.000000 4.950743 3.681151 5.399948 3.091710 8.086187 0.000000 4.797981 6.191221 4.515404 6.440980 1.451847 9.298540 0.000000 6.191487 4.798761 6.443342 4.514761 9.299588 1.451949 10.572300 0.000000 2.369380 3.735733 2.476898 4.084620 1.450387 6.856468 2.485535 8.134061 0.000000 3.736228 2.370115 4.086682 2.476832 6.857621 1.450406 8.134463 2.485462 5.680902 0.000000 4.315519 5.304310 2.997327 6.005571 1.434775 8.368388 2.479179 9.440656 2.544937 7.062559 0.000000 5.303465 4.315661 6.006940 2.996940 8.366947 1.434842 9.437905 2.479177 7.060309 2.545306 8.848161 0.000000 4.937752 6.422153 5.229923 6.410260 2.496229 9.410721 1.433403 10.768493 2.841801 8.365568 3.792303 9.355523 0.000000 6.423169 4.938913 6.413324 5.229451 9.413472 2.496333 10.770412 1.433372 8.366504 2.841668 9.360088 3.792341 11.128490 0.000000 6.091868 7.424148 5.493479 7.755213 2.492993 10.543415 1.434025 11.768791 3.800363 9.341272 2.839983 10.745535 2.491888 11.879413 0.000000 7.424183 6.092598 7.757453 5.492880 10.543839 2.493191 11.767975 1.434041 9.340341 3.800414 10.747785 2.840039 11.876491 2.491740 12.993047 0.000000 2.696053 4.154251 3.637836 4.091187 2.482480 7.054997 2.845299 8.431167 1.407832 6.051690 3.816970 7.001497 2.441241 8.861104 4.279306 9.521988 0.000000 4.155872 2.697484 4.094348 3.637924 7.058368 2.482606 8.433951 2.845293 6.053486 1.407799 7.006137 3.817297 8.862483 2.441189 9.525485 4.279314 6.674035 0.000000 4.087418 5.564403 4.887698 5.383506 2.874723 8.402531 2.462731 9.800202 2.461775 7.452218 4.308446 8.240459 1.396090 10.271867 3.771459 10.845761 1.423213 8.096832 0.000000 5.566072 4.088876 5.387037 4.887591 8.406511 2.874894 9.803563 2.462738 7.454272 2.461718 8.246115 4.308671 10.273509 1.396070 10.850114 3.771374 8.096808 1.423210 9.519465 0.000000 5.693575 6.681463 4.323305 7.371575 2.461514 9.713619 2.838689 10.748002 3.811328 8.406969 1.398070 10.207186 4.272090 10.607145 2.443133 12.059451 4.943007 8.277254 5.131635 9.459099 0.000000 6.680529 5.693723 7.372928 4.322881 9.711833 2.461562 10.744708 2.838575 8.404419 3.811562 10.207003 1.398033 10.601818 4.271947 12.056671 2.443083 8.272138 4.943166 9.452679 5.131657 11.555287 0.000000 6.465575 7.635906 5.423696 8.158107 2.864052 10.731368 2.460002 11.852292 4.313069 9.464831 2.459820 11.091237 3.768886 11.812507 1.395220 13.129199 5.137957 9.463378 4.922515 10.704324 1.429313 12.424995 0.000000 7.635446 6.466061 8.159929 5.423190 10.730549 2.864234 11.850016 2.459967 9.462975 4.313251 11.092190 2.459879 11.808079 3.768735 13.127588 1.395187 9.458882 5.138059 10.698637 4.922481 12.426300 1.429327 13.392296 0.000000 1.452036 2.442528 1.243344 3.166740 2.555017 5.595496 3.862163 6.793339 1.487699 4.326718 3.011844 6.002608 4.328735 6.928681 5.047125 8.061807 2.490003 4.586442 3.809150 5.977522 4.409557 7.385666 5.269469 8.319679 0.000000 2.442402 1.452253 3.167326 1.243178 5.595052 2.554936 6.792290 3.862199 4.325588 1.487964 6.002775 3.012002 6.926756 4.328874 8.061013 5.047242 4.584025 2.490392 5.974892 3.809481 7.385944 4.409678 8.319444 5.269629 3.095246 0.000000 3.992913 4.710727 2.270665 5.583183 2.188173 7.654768 3.470840 8.632465 2.788480 6.316150 1.092424 8.268902 4.678038 8.450949 3.932177 9.969692 4.186059 6.120478 4.962167 7.298232 2.162081 9.629351 3.448543 10.414197 2.669852 5.412189 0.000000 4.709486 3.992792 5.584155 2.270648 7.652474 2.188192 8.628834 3.470842 6.313305 2.789009 8.267894 1.092393 8.445621 4.678133 9.966442 3.932203 6.115309 4.186546 7.291956 4.962513 9.628399 2.162016 10.412124 3.448550 5.411598 2.670130 7.799279 0.000000 5.996640 7.490861 6.312520 7.406659 3.482289 10.438046 2.183179 11.812431 3.938405 9.427591 4.660249 10.316751 1.096618 12.205144 2.705399 12.891250 3.439340 9.952111 2.167276 11.365010 4.894760 11.528085 4.096139 12.769545 5.425323 7.976162 5.622611 9.372467 0.000000 7.492002 5.997875 7.409941 6.312005 10.441239 3.482362 11.814794 2.183105 9.428781 3.938274 10.321947 4.660188 12.205431 1.096620 12.894772 2.705082 9.950863 3.439302 11.363506 2.167263 11.534213 4.894471 12.774745 4.095800 7.978282 5.425465 9.378436 5.622607 13.285217 0.000000 6.963100 8.352611 6.529614 8.581472 3.479783 11.455630 2.183325 12.718301 4.666923 10.290908 3.936391 11.575066 2.705134 12.883713 1.096446 13.912631 4.898394 10.538017 4.097085 11.880994 3.443845 12.860843 2.168820 13.982306 6.005491 8.964897 5.028584 10.744774 2.454408 13.912113 0.000000 8.352843 6.963930 8.583917 6.528987 11.456585 3.479973 12.718051 2.183357 10.290334 4.666898 11.577975 3.936454 12.881264 2.704936 13.913315 1.096452 10.534824 4.898299 11.876999 4.096887 12.864417 3.443817 13.984712 2.168800 8.965928 6.005589 10.748667 5.028617 13.909083 2.453992 14.856863 0.000000 2.355794 3.673127 3.843757 3.388810 3.467820 6.319261 3.938353 7.727072 2.162389 5.436319 4.702230 6.153394 3.429861 8.270324 5.372370 8.748020 1.093164 6.215542 2.185813 7.623954 5.918629 7.387211 6.206512 8.608245 2.675431 3.955482 4.892074 5.233517 4.341170 9.365449 5.973709 9.783089 0.000000 3.675415 2.357424 3.392058 3.843918 6.323664 3.467827 7.731075 3.938307 5.439122 2.162258 6.158843 4.702472 8.273152 3.429841 8.752656 5.372339 6.216834 1.093131 7.625492 2.185875 7.393065 5.918728 8.613656 6.206564 3.958455 2.675725 5.239323 4.892497 9.368256 4.341197 9.787521 5.973588 5.904128 0.000000 4.708223 6.134409 5.795447 5.751134 3.969055 8.755162 3.457255 10.183811 3.445721 7.930497 5.402842 8.435255 2.167789 10.769648 4.657420 11.138314 2.181169 8.699506 1.094469 10.114748 6.199547 9.563393 5.895128 10.870080 4.670603 6.444534 6.040726 7.429523 2.505569 11.865760 4.797259 12.195978 2.509282 8.320625 0.000000 6.136656 4.709928 5.755191 5.795516 8.760549 3.969234 10.188750 3.457230 7.933642 3.445718 8.442464 5.403075 10.772824 2.167740 11.144435 4.657239 8.700603 2.181237 10.116093 1.094475 9.571592 6.199533 10.877624 5.895007 6.447856 4.671052 7.437256 6.041120 11.868915 2.505502 12.201805 4.796914 8.320026 2.509509 10.778702 0.000000 6.358865 7.175806 4.733905 7.981315 3.451659 10.092046 3.934118 11.019760 4.700866 8.766607 2.160232 10.698702 5.367519 10.753655 3.430459 12.352888 5.923469 8.482106 6.203575 9.559160 1.095456 12.039818 2.187542 12.817518 5.056039 7.887710 2.484851 10.206694 5.971485 11.619024 4.344096 13.093388 6.850365 7.557649 7.278902 9.559169 0.000000 7.174547 6.358855 7.982369 4.733636 10.089344 3.451704 11.015357 3.934010 8.763407 4.701172 10.697585 2.160187 10.747153 5.367382 12.348882 3.430387 8.476287 5.923689 9.551715 6.203629 12.038750 1.095462 12.815017 2.187506 7.887050 5.056207 10.206817 2.484768 11.611557 5.971179 13.088481 4.344041 7.551315 6.850533 9.549841 7.278923 12.589216 0.000000 7.544177 8.688845 6.423826 9.228196 3.959210 11.765123 3.455183 12.857019 5.408315 10.491878 3.445447 12.146876 4.655607 12.772911 2.166137 14.140579 6.206244 10.437139 5.895696 11.641164 2.191201 13.476058 1.095255 14.426406 6.339153 9.379507 4.344012 11.479033 4.796914 13.711955 2.506469 14.977015 7.282441 9.563526 6.817090 11.761492 2.514183 13.870256 0.000000 8.688279 7.544633 9.229976 6.423313 11.764009 3.959392 12.854320 3.455179 10.489774 5.408498 12.147625 3.445477 12.767932 4.655467 14.138541 2.166142 10.432294 6.206340 11.634945 5.895650 13.477150 2.191211 14.426087 1.095256 9.379632 6.339308 11.480981 4.343973 13.706091 4.796568 14.974093 2.506500 9.557826 7.282488 11.753290 6.816934 13.872626 2.514113 15.459131 0.000000 C22H14O4 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 0 328.2329999999998 AuxInfo=1/0/N:23,24,21,22,19,20,15,16,13,14,11,12,17,18,7,8,5,6,9,10,25,26,3,4,1,2/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)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:40OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s5;s6;s5;s6;s7;s8;s7;s8;s9;s10;s13s17;s14s18;s11;s12;s15s21;s16s22;s1s3s9;s2s4s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5951145 0.0806603 0.0738000 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88998 LenC2= 13153 LenP2D= 41063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.19D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 265 265 265 265 265 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1145.73121334148 -1144.92288616249 0.808327178986 -1145.74179848009 -0.818912317590 -1146.01568382270 -0.273885342614 -1146.12006686337 -0.104383040671 -1146.13240800401 -0.012341140644 -1146.13398339173 -0.001575387716 -1146.13427151870 -0.000288126967 -1146.13436519813 -0.000093679429 -1146.13436945582 -0.000004257693 -1146.13426059758 0.000108858239 -1146.13424984593 0.000010751645 -1146.13426141116 -0.000011565229 -1146.13426172842 -0.000000317253 -1146.13426185073 -0.000000122312 -1146.13426186254 -0.000000011811 -1146.13426186340 -0.000000000860 -1146.13426186339 0.000000000006 -1146.13426186339 -0.000000000001 -1146.13426186 19 1.140556136945e+03 -6.702966862753e+03 2.401013125689e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306566. IVT= 271390 IEndB= 271390 NGot= 939524096 MDV= 73286171 LenX= 73286171 LenY= 73202786 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= 41616 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047324. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 1.08D+03 1.92D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 3.37D+02 3.86D+00. 120 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 1.59D+00 1.21D-01. 120 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 8.94D-04 2.44D-03. 99 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 3.03D-07 3.71D-05. 24 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 4.68D-11 5.95D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 7.83D-15 9.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 606 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 430.592 10.447 288.922 0.023 0.020 120.821 742.249 3.666 704.279 0.056 0.066 232.229 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4225.500S 2017-05-10T00:09:42.000+02:00 -18.85417 -18.85416 -18.77830 -18.77825 -10.04109 -10.04106 -9.94209 -9.94205 -9.93699 -9.93696 -9.93196 -9.93195 -9.92681 -9.92679 -9.92665 -9.92664 -9.92170 -9.92169 -9.91810 -9.91810 -9.91744 -9.91743 -9.91671 -9.91670 -9.91123 -9.91120 -1.05811 -0.99103 -0.96439 -0.87604 -0.81109 -0.80922 -0.76229 -0.75964 -0.72700 -0.72127 -0.68641 -0.68591 -0.67588 -0.66860 -0.61430 -0.59282 -0.57495 -0.56692 -0.56581 -0.56414 -0.53779 -0.50167 -0.48220 -0.47416 -0.47136 -0.45906 -0.45735 -0.45503 -0.43736 -0.43597 -0.43150 -0.41164 -0.41113 -0.40554 -0.39680 -0.38872 -0.38812 -0.38285 -0.38241 -0.37297 -0.36680 -0.36256 -0.36032 -0.35228 -0.34755 -0.34496 -0.34298 -0.31241 -0.31229 -0.31054 -0.30937 -0.30433 -0.30383 -0.28341 -0.27097 -0.26935 -0.26728 -0.24322 -0.23882 -0.23647 -0.23619 -0.21198 -0.21038 -0.11163 -0.10151 -0.09289 -0.05549 -0.05497 -0.05364 -0.05313 -0.00388 -0.00291 0.03836 0.03892 0.08213 0.09691 0.10042 0.10045 0.10331 0.11057 0.11784 0.11858 0.12363 0.12722 0.12730 0.13020 0.13670 0.13945 0.14697 0.14953 0.16938 0.17609 0.18267 0.18419 0.18697 0.20540 0.20753 0.20937 0.21543 0.22098 0.22544 0.23028 0.23678 0.24091 0.24396 0.25242 0.25703 0.26104 0.26463 0.27172 0.28111 0.28248 0.28982 0.29008 0.29937 0.30370 0.31268 0.31486 0.32462 0.32941 0.32968 0.33416 0.33942 0.34226 0.34509 0.34732 0.35256 0.35342 0.36038 0.36295 0.37055 0.37338 0.37416 0.37912 0.38187 0.38340 0.38841 0.38955 0.39307 0.39372 0.39449 0.39462 0.40503 0.40542 0.41611 0.41904 0.42561 0.42665 0.43517 0.44453 0.44832 0.45010 0.45363 0.46459 0.47134 0.48221 0.48482 0.48939 0.50400 0.52103 0.52952 0.55774 0.55826 0.56217 0.56295 0.57476 0.57824 0.58751 0.58811 0.60285 0.60856 0.61219 0.62150 0.62686 0.62865 0.63509 0.64552 0.67472 0.69154 0.69277 0.71130 0.71878 0.74028 0.74185 0.75997 0.76635 0.76820 0.78740 0.81298 0.81510 0.82217 0.84641 0.84985 0.87293 0.88846 0.91699 0.91969 0.93004 0.94594 0.95312 0.95576 0.96069 0.96121 0.97943 0.98260 0.99397 0.99889 1.00635 1.00910 1.03745 1.05008 1.06549 1.11790 1.11918 1.12649 1.13071 1.16575 1.17064 1.18707 1.19911 1.20061 1.21284 1.23120 1.23250 1.27215 1.27730 1.33237 1.34075 1.42818 1.43302 1.45729 1.46121 1.55746 1.66984 1.70463 1.75709 22.23414 22.25351 22.46217 22.46282 22.49874 22.50769 22.56173 22.56333 22.57185 22.58167 22.60170 22.60658 22.65693 22.65942 22.67980 22.68309 22.71492 22.71555 22.75219 22.75251 22.77611 22.77935 41.44653 41.46502 41.52243 41.54666 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 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 H H H H H H H H H H H H H H -0.174601 -0.174507 -0.215488 -0.215342 0.208809 0.208798 0.402407 0.402340 0.135177 0.135398 -0.366830 -0.366743 -0.424848 -0.424893 -0.420586 -0.420596 -0.328981 -0.329171 -0.240186 -0.240175 -0.243274 -0.243221 -0.240452 -0.240473 0.161783 0.161612 0.283967 0.283923 0.243602 0.243603 0.240083 0.240090 0.276862 0.276831 0.237266 0.237273 0.232700 0.232683 0.232578 0.232586 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 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 -0.174601 -0.174507 -0.215488 -0.215342 0.208809 0.208798 0.402407 0.402340 0.135177 0.135398 -0.082863 -0.082819 -0.181246 -0.181291 -0.180503 -0.180506 -0.052120 -0.052340 -0.002919 -0.002902 -0.010574 -0.010539 -0.007874 -0.007887 0.161783 0.161612 0.00000 1.02927528e-03 2.07132472e-03 2.98479069e-02 4.30591741e+02 1.04471296e+01 2.88922317e+02 2.31103751e-02 2.00408927e-02 1.20821325e+02 -9.6755 -5.8139 -4.5438 0.0003 0.0006 0.0007 4.4901 13.9118 22.2418 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.4777 13.8040 22.2296 41.5257 56.0827 87.3794 89.0939 127.6379 172.6330 177.6166 178.9717 182.0734 203.9952 239.0736 296.7397 312.7839 356.4472 361.5136 364.0384 397.0830 403.0485 437.0275 447.1559 470.3072 470.3807 501.1654 501.4451 515.3396 524.6960 552.1429 560.1086 624.7202 625.9530 637.0208 655.0692 696.9795 700.9892 718.8959 745.7510 750.6753 758.7919 785.9509 786.3516 787.1272 788.7384 794.3756 800.7899 811.5969 824.7880 828.7292 887.6285 888.1622 903.5926 906.6425 943.7717 944.0293 971.7733 971.8259 996.4759 996.5232 1000.5710 1000.6098 1029.2900 1029.5339 1057.0049 1065.2527 1082.3176 1082.3537 1152.7477 1152.8289 1177.4450 1177.5873 1187.2321 1187.5523 1234.6520 1236.1872 1240.2870 1244.1243 1278.8373 1279.4215 1374.5375 1375.7553 1403.6203 1403.6609 1413.7926 1413.9333 1440.5055 1440.6678 1451.4126 1452.0235 1516.2814 1517.0239 1581.1129 1581.2170 1589.5333 1589.9359 1628.6290 1629.0773 1659.2684 1673.6990 3126.1312 3126.1807 3129.2118 3129.2555 3140.4385 3140.4789 3157.2775 3157.3343 3160.3958 3160.4663 3180.5769 3180.8263 3183.0852 3183.3524 5.2620 6.2489 6.5914 9.3394 9.0156 5.1294 5.5434 6.0874 6.2602 4.2992 4.2643 5.6308 5.6400 4.9601 12.0994 7.6786 7.3364 6.8411 7.8526 3.7452 4.0167 4.4251 4.7954 3.2558 3.2583 4.5436 4.3502 6.3163 7.2440 5.4897 5.4168 3.8137 3.7237 7.4304 6.5109 4.1207 4.4015 7.0391 2.3907 1.4938 2.8875 3.2160 5.6042 2.1195 2.5735 5.9009 5.5140 4.4049 1.5621 1.9202 1.6982 1.7197 6.0713 6.1122 1.4038 1.4055 1.3898 1.3906 1.3768 1.3767 1.3607 1.3604 2.6879 2.6967 3.7858 3.7130 2.2937 2.2889 1.4205 1.4187 1.1503 1.1431 1.2983 1.3040 1.7487 1.7111 2.1210 2.1415 1.7281 1.7443 2.3767 2.4081 2.8080 2.8018 6.5545 6.5912 2.3487 2.3495 2.3360 2.3500 3.7876 3.8035 6.9647 6.9669 5.4950 5.4367 6.3824 6.3689 12.1085 12.4790 1.0867 1.0867 1.0882 1.0882 1.0908 1.0908 1.0937 1.0938 1.0974 1.0974 1.0965 1.0965 1.0958 1.0958 0.0000 0.0007 0.0019 0.0095 0.0167 0.0231 0.0259 0.0584 0.1099 0.0799 0.0805 0.1100 0.1383 0.1670 0.6277 0.4426 0.5492 0.5268 0.6131 0.3479 0.3844 0.4980 0.5649 0.4243 0.4248 0.6724 0.6445 0.9883 1.1750 0.9861 1.0012 0.8769 0.8596 1.7765 1.6461 1.1794 1.2743 2.1434 0.7834 0.4960 0.9795 1.1705 2.0417 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