Gaussian 09 GINC-KIMIK2019 CBGUSER 000078430 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 360.2350999999997 0 1 AuxInfo=1/0/N:28,24,21,26,22,23,17,25,18,12,19,16,27,20,10,9,11,8,13,15,14,7,6,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1,28.1/rA:44OO1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;;s1s8s12;s2s8s10;s3s9s11;s6s9;s12s16;s12;s7s10;s4s11;s19;s20s21;s18;s18;s23;s24;s5s25s26;s25;s17;s21;s22;s23;s24;s6;s6;s1;s26;s7;s7;s28;s28;s28;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11599.inp" -scrdir="/scratch/" chk=000078430.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 000078430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 16 17 18 18 19 20 21 21 22 23 23 24 24 25 25 26 26 28 28 28 13 36 14 15 20 43 27 44 16 34 35 19 38 39 9 13 14 15 16 11 14 19 15 20 13 17 18 17 29 23 24 21 22 22 30 31 25 32 26 33 27 28 27 37 40 41 42 1.3662 0.9681 1.2241 1.2241 1.3636 0.9685 1.3624 0.9725 1.414 1.0117 1.0098 1.414 1.0099 1.0116 1.3964 1.4 1.4771 1.4771 1.4002 1.3964 1.4772 1.4001 1.4773 1.4001 1.3953 1.3934 1.4504 1.3952 1.0891 1.3932 1.393 1.3952 1.3951 1.3935 1.0874 1.0869 1.3948 1.0881 1.395 1.0873 1.3949 1.4933 1.3948 1.0869 1.095 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 20 27 16 16 34 19 19 38 9 9 13 8 8 15 11 11 14 10 10 15 13 13 17 1 1 8 2 2 8 3 3 9 6 6 9 12 12 16 12 12 23 7 7 10 4 4 11 19 19 22 20 20 21 18 18 25 18 18 26 23 23 27 24 24 27 5 5 25 25 25 25 40 40 41 1 4 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 28 28 28 36 43 44 34 35 35 38 39 39 13 14 14 15 16 16 14 19 19 15 20 20 17 18 18 8 12 12 8 10 10 9 11 11 9 17 17 16 29 29 23 24 24 10 21 21 11 22 22 22 30 30 21 31 31 25 32 32 26 33 33 27 28 28 27 37 37 25 26 26 40 41 42 41 42 42 111.2443 110.8529 109.0539 119.8975 120.8641 119.2383 120.8546 119.886 119.2593 119.9256 120.4766 119.5978 120.4866 119.9115 119.6019 120.4772 119.918 119.6048 120.4803 119.9133 119.6064 120.1069 121.1143 118.7787 121.9168 118.1106 119.9726 120.0836 120.8738 119.0426 121.0785 119.8847 119.0368 123.308 116.7139 119.9781 120.1052 120.0175 119.8773 119.8898 119.8522 120.258 123.3802 116.642 119.9778 123.1149 116.9001 119.985 120.1055 120.9255 118.969 120.1003 120.4167 119.483 119.871 120.0905 120.0385 119.8666 121.0355 119.098 120.0015 119.2927 120.7058 120.0033 119.2135 120.7831 120.7647 119.2357 119.9996 110.3148 111.9756 110.3072 107.4805 109.1567 107.4984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 43 43 44 44 34 34 35 35 38 38 39 39 13 13 14 14 9 9 14 14 9 9 13 13 8 8 16 16 8 8 15 15 14 14 19 19 11 11 19 19 11 11 14 14 10 10 20 20 10 10 15 15 17 17 18 18 13 13 18 18 13 13 17 17 6 6 9 9 12 12 24 24 12 12 23 23 7 7 10 10 4 4 11 11 19 19 30 30 18 18 32 32 18 18 33 33 23 23 28 28 23 23 23 27 27 27 24 24 37 37 1 1 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 26 26 26 26 13 13 20 20 27 27 16 16 16 16 19 19 19 19 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 14 14 14 14 19 19 19 19 15 15 15 15 20 20 20 20 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 27 27 27 27 8 12 11 22 25 26 9 17 9 17 10 21 10 21 15 16 15 16 1 12 1 12 2 10 2 10 3 11 3 11 6 17 6 17 15 20 15 20 2 8 2 8 7 21 7 21 3 9 3 9 4 22 4 22 1 8 1 8 16 29 16 29 23 24 23 24 12 29 12 29 25 32 25 32 26 33 26 33 22 30 22 30 21 31 21 31 20 31 20 31 27 28 27 28 27 37 27 37 5 26 5 26 40 41 42 40 41 42 5 25 5 25 -6.306 173.696 -0.3303 179.668 179.9994 -0.0017 -179.9533 0.0667 -0.0455 179.9744 0.1001 -179.925 179.9605 -0.0646 179.9415 -0.0282 -0.0398 179.9905 -179.9914 0.0065 -0.01 179.988 179.9355 0.0212 -0.0459 -179.9601 -179.8702 0.0482 0.0996 -179.982 -179.9442 0.0352 0.0858 -179.9348 0.0208 -179.9929 -179.9766 0.0097 -179.9251 -0.0116 0.0724 179.9859 179.991 0.0169 -0.0065 -179.9806 179.8809 -0.0385 -0.1055 179.9751 179.9818 -0.0164 -0.0317 179.9701 -179.9937 0.0082 -0.0646 179.9374 -0.0013 179.9751 -179.9321 0.0443 90.0496 -89.9353 -90.0204 89.9948 179.9603 -0.0161 -0.0204 -179.9969 -179.9733 -0.0047 0.0115 179.9801 179.9753 0.0081 -0.0095 -179.9767 179.9873 0.0114 -0.0369 179.9873 179.9981 0.0159 -0.0036 -179.9858 0.0302 -179.9874 -179.9934 -0.0111 -0.0095 -179.9999 -179.9782 0.0315 0.0055 -179.9928 179.9734 -0.025 -179.9954 0.0056 -0.0052 179.9959 -119.7319 -0.076 119.5973 60.2778 179.9337 -60.393 179.9974 -0.0036 -0.0043 179.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 104832 LenC2= 16090 LenP2D= 50130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.01D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00516 0.00706 0.01193 0.01432 0.01494 0.01504 0.01574 0.01620 0.01647 0.01731 0.01783 0.01828 0.01872 0.01891 0.01899 0.01935 0.01954 0.02020 0.02048 0.02071 0.02101 0.02125 0.02140 0.02151 0.02157 0.02158 0.02159 0.02163 0.02164 0.02167 0.02170 0.02190 0.02193 0.02308 0.03526 0.05027 0.05945 0.07219 0.07261 0.08887 0.11559 0.12175 0.13275 0.15152 0.15665 0.15919 0.15975 0.15990 0.15997 0.16000 0.16012 0.16025 0.16036 0.16061 0.16078 0.16145 0.19922 0.20944 0.22021 0.22147 0.22445 0.22603 0.22864 0.23589 0.23938 0.24357 0.24683 0.24735 0.24944 0.25014 0.25123 0.25145 0.25473 0.25637 0.27633 0.29687 0.30347 0.30902 0.33175 0.33382 0.34125 0.34222 0.34249 0.34639 0.34960 0.34999 0.35094 0.35128 0.35151 0.35191 0.35904 0.36865 0.37912 0.38755 0.39499 0.41537 0.42562 0.43017 0.43416 0.43866 0.44334 0.44671 0.45226 0.45282 0.45635 0.45651 0.45700 0.45727 0.46125 0.46420 0.46501 0.46662 0.46887 0.46937 0.47712 0.51804 0.52765 0.53107 0.56000 0.58436 0.65576 0.69414 0.74357 0.92297 1.00013 1.25234 RFO step: Lambda=-6.54915023D-07. 1 2 3 0.00125530 0.00000148 0.00000000 0.00000137 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.58855 2.02184 2.52050 2.51758 2.59231 1.99596 2.65928 1.86995 2.59999 1.92259 1.95495 2.59973 1.95313 1.92270 2.72405 2.70640 2.76307 2.73274 2.71729 2.72468 2.73804 2.72210 2.75985 2.70044 2.73763 2.65514 2.80919 2.70326 2.07144 2.69359 2.68793 2.71783 2.69827 2.63211 2.07197 2.06710 2.66447 2.06386 2.65921 2.06984 2.68736 2.86081 2.67235 2.07482 2.08943 2.08365 2.08888 1.84290 1.83902 1.93480 2.10713 2.03136 2.14469 2.03387 2.10595 2.14337 2.11036 2.10118 2.07157 2.08996 2.07076 2.12246 2.07934 2.08470 2.11915 2.11119 2.09916 2.07283 2.05040 2.13826 2.09446 2.09965 2.08215 2.10120 2.07681 2.11027 2.09610 2.12108 2.07357 2.08853 2.10883 2.09812 2.07621 2.15731 2.07029 2.05501 2.13524 2.09140 2.05629 2.11553 2.09571 2.07195 2.12922 2.06824 2.08573 2.12060 2.07195 2.09063 2.10424 2.05973 2.11922 2.13790 2.07483 2.07044 2.11145 2.09414 2.07674 2.05659 2.13096 2.09561 2.08938 2.09391 2.09979 2.03280 2.13571 2.11463 1.93709 1.93663 1.94051 1.89351 1.85550 1.89804 -0.00602 3.11493 0.00052 3.14146 -3.13499 -0.00319 -3.13754 -0.00358 0.00113 3.13509 0.00058 -3.14107 -3.14119 0.00034 3.14055 0.00432 -0.01440 3.13256 3.12815 0.00742 -0.00031 -3.12104 -3.13131 0.01005 -0.00278 3.13858 -3.13246 0.01045 0.00360 -3.13668 3.12752 -0.00653 -0.00860 3.14053 -0.00220 3.14034 3.13913 -0.00152 3.13967 -0.00169 -0.00165 3.14017 -3.13991 0.00175 0.00141 -3.14012 3.14071 -0.00216 -0.00181 3.13850 3.14128 0.00035 0.00062 -3.14032 -3.13746 -0.01652 -0.00762 3.11332 0.01466 -3.08959 -3.11549 0.06345 0.60365 -2.56279 -2.54999 0.56677 -3.13731 -0.03275 -0.00321 3.10135 3.10071 -0.04729 -0.01651 3.11867 -3.10986 0.07663 0.00800 -3.08869 3.14081 -0.00078 -0.00085 3.14075 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0.00008 0.00021 0.00012 0.00025 -0.00002 0.00023 -0.00050 -0.00025 0.00007 0.00014 -0.00006 0.00002 -0.00441 -0.00428 -0.00439 -0.00427 -0.00415 -0.00426 -0.00010 -0.00018 -0.00034 -0.00042 0.00006 0.00047 0.00010 0.00006 -0.00009 -0.00021 -0.00017 -0.00003 0.00000 -0.00002 0.00014 -0.00009 0.00009 0.00000 -0.00006 -0.00003 -0.00012 -0.00022 -0.00004 0.00000 0.00003 0.00004 0.00004 -0.00009 -0.00004 0.00016 -0.00035 -0.00012 0.00002 0.00001 0.00012 -0.00004 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00012 0.00003 0.00000 0.00005 0.00005 0.00000 -0.00004 0.00000 0.00003 0.00027 -0.00017 0.00002 -0.00002 -0.00022 0.00024 -0.00027 -0.00001 0.00027 0.00002 -0.00013 0.00012 0.00015 0.00005 -0.00019 -0.00004 -0.00008 0.00012 -0.00006 0.00005 0.00002 0.00003 0.00016 -0.00019 0.00015 -0.00011 -0.00005 -0.00026 0.00017 0.00009 -0.00019 0.00019 -0.00001 -0.00034 0.00034 0.00000 -0.00004 -0.00011 0.00014 0.00035 -0.00036 0.00001 -0.00002 -0.00001 0.00004 -0.00007 0.00005 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00007 0.00003 0.00005 0.00004 -0.00028 0.00023 0.00004 0.00008 -0.00012 -0.00006 0.00008 -0.00003 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00000 0.00006 0.00001 -0.00010 0.00010 -0.00019 -0.00042 -0.00044 0.00002 -0.00001 -0.00006 0.00006 0.00049 0.00061 0.00049 0.00047 -0.00015 -0.00016 -0.00009 0.00003 -0.00024 -0.00013 -0.00047 -0.00018 -0.00032 -0.00003 0.00017 -0.00044 0.00002 -0.00059 -0.00055 0.00079 -0.00067 0.00067 0.00039 0.00027 0.00051 0.00039 -0.00001 -0.00004 0.00001 -0.00002 -0.00007 0.00056 -0.00009 0.00054 0.00007 0.00008 0.00009 0.00010 0.00064 -0.00067 0.00067 -0.00064 -0.00008 -0.00006 -0.00011 -0.00009 0.00031 0.00002 0.00010 -0.00018 0.00030 0.00050 0.00050 0.00069 0.00018 0.00005 -0.00002 -0.00016 -0.00056 -0.00077 -0.00045 -0.00065 -0.00031 -0.00031 -0.00018 -0.00018 0.00030 0.00057 0.00018 0.00045 -0.00005 -0.00003 -0.00007 -0.00004 0.00009 0.00005 0.00007 0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00003 0.00017 0.00003 0.00017 -0.00003 0.00013 -0.00031 -0.00015 0.00009 0.00012 -0.00004 -0.00002 -0.00351 -0.00341 -0.00352 -0.00337 -0.00327 -0.00338 -0.00009 -0.00012 -0.00026 -0.00029 2.58862 2.02231 2.52060 2.51764 2.59223 1.99575 2.65911 1.86993 2.59999 1.92258 1.95509 2.59964 1.95322 1.92270 2.72399 2.70637 2.76294 2.73252 2.71725 2.72468 2.73807 2.72214 2.75989 2.70035 2.73759 2.65531 2.80883 2.70314 2.07146 2.69360 2.68805 2.71779 2.69824 2.63211 2.07196 2.06711 2.66445 2.06382 2.65909 2.06987 2.68736 2.86086 2.67240 2.07482 2.08938 2.08365 2.08891 1.84317 1.83885 1.93482 2.10712 2.03114 2.14493 2.03360 2.10594 2.14365 2.11038 2.10104 2.07168 2.09011 2.07080 2.12226 2.07930 2.08462 2.11926 2.11113 2.09921 2.07285 2.05043 2.13842 2.09427 2.09980 2.08204 2.10115 2.07654 2.11044 2.09620 2.12090 2.07377 2.08852 2.10849 2.09846 2.07621 2.15726 2.07019 2.05515 2.13559 2.09103 2.05631 2.11551 2.09569 2.07198 2.12915 2.06829 2.08575 2.12059 2.07197 2.09063 2.10421 2.05975 2.11922 2.13782 2.07486 2.07049 2.11149 2.09386 2.07696 2.05664 2.13104 2.09549 2.08933 2.09399 2.09976 2.03281 2.13568 2.11466 1.93709 1.93666 1.94051 1.89357 1.85551 1.89794 -0.00593 3.11474 0.00010 3.14103 -3.13497 -0.00320 -3.13760 -0.00353 0.00162 3.13570 0.00107 -3.14060 -3.14134 0.00017 3.14046 0.00435 -0.01464 3.13244 3.12768 0.00724 -0.00063 -3.12107 -3.13114 0.00961 -0.00276 3.13799 -3.13301 0.01124 0.00293 -3.13600 3.12791 -0.00626 -0.00809 3.14093 -0.00220 3.14030 3.13914 -0.00153 3.13960 -0.00113 -0.00174 3.14071 -3.13984 0.00183 0.00150 -3.14002 3.14135 -0.00283 -0.00115 3.13786 3.14121 0.00029 0.00051 -3.14041 -3.13716 -0.01650 -0.00752 3.11313 0.01495 -3.08910 -3.11500 0.06414 0.60383 -2.56273 -2.55001 0.56661 -3.13787 -0.03352 -0.00366 3.10069 3.10040 -0.04760 -0.01669 3.11849 -3.10957 0.07720 0.00818 -3.08824 3.14076 -0.00081 -0.00091 3.14071 -3.14028 0.00067 0.00066 -3.14157 -0.00034 -3.14127 3.14122 0.00029 0.01167 -3.13721 -3.12353 0.01078 0.00477 -3.12116 3.10162 -0.02431 3.13389 0.00199 -0.00058 -3.13248 -2.08176 0.02513 2.13987 1.05240 -3.12390 -1.00916 -3.14138 -0.01006 -0.01551 3.11581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000044 0.008780 0.001255 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.357274e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 16 17 18 18 19 20 21 21 22 23 23 24 24 25 25 26 26 28 28 28 13 36 14 15 20 43 27 44 16 34 35 19 38 39 9 13 14 15 16 11 14 19 15 20 13 17 18 17 29 23 24 21 22 22 30 31 25 32 26 33 27 28 27 37 40 41 42 1.3698 1.0699 1.3338 1.3322 1.3718 1.0562 1.4072 0.9895 1.3759 1.0174 1.0345 1.3757 1.0336 1.0174 1.4415 1.4322 1.4622 1.4461 1.4379 1.4418 1.4489 1.4405 1.4604 1.429 1.4487 1.405 1.4866 1.4305 1.0962 1.4254 1.4224 1.4382 1.4279 1.3929 1.0964 1.0939 1.41 1.0921 1.4072 1.0953 1.4221 1.5139 1.4141 1.0979 1.1057 1.1026 1.1054 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 20 27 16 16 34 19 19 38 9 9 13 8 8 15 11 11 14 10 10 15 13 13 17 1 1 8 2 2 8 3 3 9 6 6 9 12 12 16 12 12 23 7 7 10 4 4 11 19 19 22 20 20 21 18 18 25 18 18 26 23 23 27 24 24 27 5 5 25 25 25 25 40 40 41 1 4 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 28 28 28 36 43 44 34 35 35 38 39 39 13 14 14 15 16 16 14 19 19 15 20 20 17 18 18 8 12 12 8 10 10 9 11 11 9 17 17 16 29 29 23 24 24 10 21 21 11 22 22 22 30 30 21 31 31 25 32 32 26 33 33 27 28 28 27 37 37 25 26 26 40 41 42 41 42 42 105.5905 105.3682 110.8556 120.7299 116.3883 122.8816 116.5319 120.6618 122.8063 120.9149 120.3887 118.6921 119.7459 118.6456 121.6078 119.1371 119.4446 121.4183 120.9623 120.273 118.7647 117.4795 122.5132 120.0039 120.3009 119.2983 120.3901 118.9924 120.9097 120.0978 121.5292 118.807 119.6638 120.8271 120.2132 118.9583 123.6045 118.6191 117.7434 122.3403 119.8281 117.8169 121.2109 120.0753 118.7138 121.9954 118.5013 119.5033 121.5014 118.7142 119.7844 120.5639 118.0138 121.4223 122.4925 118.879 118.6276 120.9774 119.9852 118.9883 117.834 122.0949 120.0698 119.7129 119.9722 120.3089 116.471 122.3674 121.1591 110.987 110.9606 111.183 108.4904 106.3122 108.7495 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 36 36 43 43 44 44 34 34 35 35 38 38 39 39 13 13 14 14 9 9 14 14 9 9 13 13 8 8 16 16 8 8 15 15 14 14 19 19 11 11 19 19 11 11 14 14 10 10 20 20 10 10 15 15 17 17 18 18 13 13 18 18 13 13 17 17 6 6 9 9 12 12 24 24 12 12 23 23 7 7 10 10 4 4 11 11 19 19 30 30 18 18 32 32 18 18 33 33 23 23 28 28 23 23 23 27 27 27 24 24 37 1 1 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 26 26 26 13 13 20 20 27 27 16 16 16 16 19 19 19 19 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 14 14 14 14 19 19 19 19 15 15 15 15 20 20 20 20 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 27 27 27 8 12 11 22 25 26 9 17 9 17 10 21 10 21 15 16 15 16 1 12 1 12 2 10 2 10 3 11 3 11 6 17 6 17 15 20 15 20 2 8 2 8 7 21 7 21 3 9 3 9 4 22 4 22 1 8 1 8 16 29 16 29 23 24 23 24 12 29 12 29 25 32 25 32 26 33 26 33 22 30 22 30 21 31 21 31 20 31 20 31 27 28 27 28 27 37 27 37 5 26 5 26 40 41 42 40 41 42 5 25 5 -0.3451 178.4726 0.0298 179.9927 -179.6217 -0.1826 -179.7679 -0.2052 0.0648 179.6274 0.0334 -179.9702 -179.9771 0.0192 179.94 0.2478 -0.8251 179.4827 179.2297 0.425 -0.0179 -178.8227 -179.4111 0.5759 -0.1594 179.8276 -179.4765 0.5989 0.2063 -179.7183 179.1936 -0.3744 -0.4926 179.9394 -0.1258 179.9283 179.8589 -0.087 179.8898 -0.0969 -0.0946 179.9187 -179.9034 0.1002 0.0809 -179.9155 179.9494 -0.124 -0.104 179.8227 179.9823 0.0198 0.0353 -179.9272 -179.7634 -0.9468 -0.4368 178.3799 0.8398 -177.0205 -178.5045 3.6352 34.5865 -146.8369 -146.1034 32.4733 -179.7544 -1.8767 -0.1837 177.6941 177.6578 -2.7097 -0.9461 178.6864 -178.1819 4.3906 0.4584 -176.9691 179.9551 -0.0446 -0.0484 179.9519 -179.9301 0.0357 0.0337 -180.0005 -0.0191 -179.9838 179.9806 0.0159 0.6666 -179.7585 -178.9668 0.6082 0.2748 -178.8368 177.7275 -1.3841 179.5533 0.107 -0.0305 -179.4768 -119.0749 1.6354 122.8072 60.4907 -178.7989 -57.6271 -179.9828 -0.5696 -0.8742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.2350999999997 AuxInfo=1/0/N:28,24,21,26,22,23,17,25,18,12,19,16,27,20,10,9,11,8,13,15,14,7,6,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1,28.1/rA:44OO1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;;s1s8s12;s2s8s10;s3s9s11;s6s9;s12s16;s12;s7s10;s4s11;s19;s20s21;s18;s18;s23;s24;s5s25s26;s25;s17;s21;s22;s23;s24;s6;s6;s1;s26;s7;s7;s28;s28;s28;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.527100 0.000000 6.000694 5.343106 0.000000 7.513056 6.007517 2.551587 0.000000 6.098875 8.621841 10.533941 12.745544 0.000000 5.570148 6.048853 2.586546 5.133305 8.649737 0.000000 5.106200 2.584114 6.047726 5.565858 11.187396 7.614635 0.000000 2.418505 2.343730 3.606671 5.163144 7.807062 3.738543 4.385812 0.000000 3.682841 3.599201 2.355132 4.353736 8.392208 2.476765 5.203569 1.396446 0.000000 4.330450 2.352975 3.597730 3.688896 10.234417 5.202411 2.477566 2.546092 2.903831 0.000000 5.144562 3.605231 2.341476 2.430153 10.687409 4.384355 3.739063 2.903883 2.546003 1.396423 0.000000 2.368507 4.180826 5.008081 7.146730 5.598846 3.680369 6.611675 2.420499 2.793762 4.966591 5.158757 0.000000 1.366223 2.786699 4.774409 6.538678 6.431507 4.205470 5.251654 1.400035 2.420917 3.823822 4.303718 1.395301 0.000000 2.854622 1.224123 4.118991 4.924728 8.817458 4.971458 2.909711 1.477113 2.494850 1.477215 2.494928 3.769010 2.486921 0.000000 4.913330 4.119086 1.224055 2.878397 9.868942 2.908101 4.972397 2.494929 1.477061 2.494998 1.477252 4.270781 3.777714 2.894984 0.000000 4.158771 4.763404 2.805680 5.229666 7.766552 1.414008 6.577765 2.420868 1.400179 4.303813 3.823934 2.416275 2.793105 3.777706 2.487050 0.000000 3.647843 4.992441 4.199559 6.587163 6.387753 2.391613 7.179123 2.793684 2.420625 5.158790 4.966627 1.393371 2.416361 4.270756 3.769074 1.395225 0.000000 2.788750 5.117983 6.427380 8.597103 4.148482 4.837273 7.668044 3.756894 4.243937 6.276599 6.579639 1.450376 2.478296 4.964973 5.720853 3.732819 2.447636 0.000000 5.202962 2.802010 4.761228 4.155101 11.265081 6.576502 1.414030 3.823932 4.303745 1.400112 2.420869 6.219623 4.973043 2.487164 3.777838 5.703823 6.525022 7.451339 0.000000 6.519144 4.772246 2.783232 1.363565 12.077199 5.250240 4.205280 4.303802 3.823875 2.420816 1.400116 6.525016 5.703734 3.777745 2.487219 4.973222 6.219708 7.957092 2.792965 0.000000 6.561078 4.195863 4.989409 3.634977 12.585943 7.177692 2.390653 4.966600 5.158708 2.420508 2.793705 7.387098 6.219514 3.769132 4.270916 6.525027 7.517408 8.686421 1.395161 2.416213 0.000000 7.123602 5.005105 4.177189 2.350944 12.956246 6.610112 3.679825 5.158809 4.966544 2.793729 2.420542 7.517405 6.524949 4.270904 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7.246550 9.463406 3.744321 5.201275 8.974548 4.964707 5.219432 7.464933 7.623745 2.517245 3.791557 6.235015 6.632095 4.377923 2.976651 1.422392 8.733390 8.984943 9.932007 10.043424 2.438677 0.000000 4.124683 6.538659 9.006133 10.955441 2.405556 7.341928 9.125293 5.920192 6.693516 8.233217 8.792561 3.852972 4.503056 6.820072 8.122074 6.266542 4.933084 2.485761 9.260709 10.216938 10.619884 11.040070 1.409978 2.847469 0.000000 5.164434 7.530418 8.646597 10.865190 2.472008 6.540231 10.100203 6.260254 6.604910 8.749826 8.987372 3.815557 4.989745 7.458976 8.026949 5.767461 4.353170 2.462481 9.968453 10.363094 11.214861 11.390053 2.812368 1.407192 2.470473 0.000000 5.117814 7.559965 9.427071 11.536085 1.407233 7.484491 10.163762 6.654541 7.229408 9.081396 9.498203 4.326237 5.268987 7.704468 8.675319 6.569936 5.153525 2.840244 10.198383 10.910979 11.520060 11.835461 2.425448 2.439810 1.422089 1.414145 0.000000 4.831402 7.084763 10.161087 11.969475 2.808343 8.659653 9.578051 6.886862 7.810172 9.009263 9.720474 5.108996 5.495788 7.581522 9.196658 7.534046 6.269397 3.880036 9.890853 11.135639 11.286428 11.838407 2.558929 4.361195 1.513878 3.851396 2.543928 0.000000 4.581253 6.121492 4.975070 7.371742 6.221412 2.642444 8.287521 3.917096 3.452100 6.249590 5.953433 2.156644 3.435157 5.379008 4.682377 2.169746 1.096157 2.694072 7.668406 7.166192 8.623043 8.414246 3.997512 2.678567 4.958498 3.946929 4.913963 6.367588 0.000000 7.349565 4.985012 6.129417 4.563013 13.700548 8.297134 2.664262 5.976560 6.262197 3.465578 3.936663 8.467691 7.189095 4.701576 5.396694 7.679900 8.628086 9.761534 2.187661 3.442626 1.096438 2.158569 10.096043 10.889555 11.435020 12.142235 12.385504 12.015027 9.679072 0.000000 8.227314 6.213017 4.840197 2.607282 14.279509 7.373393 4.609232 6.241246 5.934686 3.952675 3.446675 8.653982 7.647582 5.401177 4.653553 7.169724 8.401912 10.096505 3.468934 2.168532 2.173751 1.093864 10.714301 11.057111 12.116229 12.417263 12.895013 12.922531 9.327645 2.507836 0.000000 2.286214 4.556200 7.529013 9.233009 4.560263 6.354324 7.100930 4.168496 5.156167 6.293108 6.972098 2.764853 2.831744 4.885322 6.498519 5.104976 4.058034 2.174442 7.252276 8.383043 8.616427 9.103770 1.092148 3.427736 2.157871 3.904406 3.414197 2.756716 4.521152 9.403572 10.183745 0.000000 4.744074 6.758216 6.789523 9.079724 4.628876 4.614354 9.156792 5.006883 4.997223 7.451404 7.432527 2.731897 4.060205 6.350921 6.328855 3.992387 2.714896 2.186362 8.777084 8.727676 9.882539 9.864457 3.438172 1.095313 3.942103 2.161906 3.426673 5.455625 2.227112 10.878377 10.833803 4.342222 0.000000 6.177829 6.970941 3.540683 6.001449 8.595433 1.017392 8.579439 4.561808 3.373388 6.206259 5.377905 4.042710 4.828001 5.867125 3.918640 2.087730 2.640475 5.008724 7.624138 6.230476 8.218096 7.630311 6.286556 5.025882 7.341072 6.273771 7.313445 8.711202 2.409512 9.314516 8.352149 6.626384 4.339190 0.000000 6.159134 6.289556 1.777490 4.208334 9.825190 1.034512 7.428758 4.020892 2.590890 4.978434 3.898487 4.550921 4.807118 5.024678 2.480100 2.056308 3.347938 5.844770 6.314168 4.544379 6.699206 5.966788 7.024619 6.189449 8.259628 7.545925 8.467565 9.538382 3.668497 7.788291 6.617454 7.120626 5.603557 1.802255 0.000000 1.069910 1.442580 6.055552 7.100928 7.387578 5.995782 4.022805 2.388843 3.827692 3.585342 4.655798 3.295521 1.951625 2.185300 4.762602 4.640520 4.390424 3.969492 4.293803 5.989445 5.717130 6.418294 3.895797 5.261368 5.120053 6.223372 6.159855 5.679986 5.377086 6.421161 7.509478 3.198480 5.706020 6.688505 6.386317 0.000000 6.174516 8.497522 9.241727 11.524211 2.732268 7.003264 11.039847 7.127222 7.343864 9.611953 9.762151 4.691003 5.925332 8.366767 8.729079 6.390831 5.019352 3.454778 10.859233 11.104964 12.069421 12.180292 3.910137 2.174718 3.463744 1.097947 2.184589 4.727554 4.448309 13.015568 13.184829 5.002067 2.486643 6.610956 8.018462 7.221160 0.000000 4.168702 1.775946 6.301287 6.170861 10.486170 7.430652 1.033551 3.911775 4.986515 2.602049 4.033565 5.997122 4.552073 2.493674 5.040308 6.315366 6.693266 6.974559 2.056970 4.810592 3.354089 4.523755 6.986005 8.225999 8.204009 9.286086 9.273056 8.607296 7.782975 3.689679 5.491595 6.199531 8.493016 8.352361 7.390443 3.113543 10.248189 0.000000 5.959906 3.535308 6.978013 6.175965 12.286904 8.579368 1.017448 5.387931 6.209998 3.378646 4.573738 7.661310 6.236119 3.926665 5.879381 7.623228 8.209453 8.722322 2.086967 4.832052 2.641285 4.028064 8.775384 9.952723 10.000653 11.052145 11.070643 10.371980 9.304944 2.428890 4.750875 7.976384 10.150234 9.558340 8.350309 4.911181 11.997407 1.800813 0.000000 5.312530 7.524346 10.886289 12.652238 2.794891 9.416980 9.984858 7.509332 8.498532 9.571545 10.354222 5.783012 6.103280 8.126077 9.884803 8.264373 6.992070 4.518404 10.389093 11.773916 11.808533 12.425765 3.280465 4.860912 2.171027 4.200010 2.864586 1.105678 7.103604 12.496346 13.517678 3.511019 5.926225 9.476160 10.296569 6.109261 4.956157 8.983694 10.738278 0.000000 4.391443 6.453601 9.908703 11.560682 3.898446 8.646202 8.853051 6.518291 7.550026 8.459438 9.264704 5.076445 5.201429 7.052413 8.872861 7.453053 6.310926 4.086637 9.243924 10.656164 10.642208 11.267412 2.662761 4.876187 2.168375 4.637935 3.460858 1.102621 6.568178 11.319083 12.347752 2.400008 5.954502 8.810087 9.454272 5.111475 5.605634 7.878769 9.604814 1.792090 0.000000 5.759077 7.998337 10.784204 12.662398 2.759434 9.154784 10.476300 7.674220 8.500702 9.835441 10.479705 5.792560 6.307860 8.432540 9.887615 8.116924 6.825753 4.534254 10.749383 11.883777 12.122791 12.628808 3.303328 4.867163 2.173268 4.194566 2.848456 1.105390 6.793927 12.867621 13.702044 3.552224 5.945620 9.120558 10.059168 6.619490 4.952103 9.523843 11.274617 1.769456 1.794769 0.000000 7.135899 6.089021 1.502365 1.056217 12.227271 4.089307 6.015990 4.714015 3.645325 3.852990 2.416635 6.526108 6.056674 4.800111 2.242605 4.364724 5.780008 8.002105 4.658039 1.940462 4.390200 3.257439 8.948752 8.681269 10.325734 10.085224 10.822815 11.412370 6.471343 5.365254 3.624818 8.715035 8.243302 4.973941 3.173909 6.864472 10.700875 6.418091 6.700155 12.120983 11.076366 12.067419 0.000000 7.056562 9.493257 11.146763 13.340005 0.989538 9.022293 12.092352 8.564761 9.048934 11.008359 11.377575 6.179036 7.200290 9.642082 10.486545 8.259001 6.832345 4.714952 12.135343 12.777744 13.450877 13.739189 4.409184 3.927595 3.249347 2.530997 1.987711 3.795525 6.393353 14.320514 14.789839 5.363773 4.638370 8.696871 10.038037 8.086317 2.366767 11.191459 12.989058 3.736247 4.881338 3.703816 12.579863 0.000000 0.4080047 0.0869471 0.0727029 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= 294 294 294 294 294 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 104832 LenC2= 15993 LenP2D= 49679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 9.66D-05 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 293 293 293 293 293 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1293.43794060051 -1293.59354761565 -0.155607015147 -1293.74698790441 -0.153440288753 -1292.64873959384 1.098248310571 -1293.77523405262 -1.126494458786 -1293.88067986414 -0.105445811515 -1293.88428754523 -0.003607681097 -1293.88508757089 -0.000800025651 -1293.88521209094 -0.000124520056 -1293.88522704227 -0.000014951332 -1293.88522981028 -0.000002768006 -1293.88523387240 -0.000004062123 -1293.88492687874 0.000306993662 -1293.88495944980 -0.000032571063 -1293.88495898346 0.000000466345 -1293.88495949350 -0.000000510043 -1293.88495950659 -0.000000013085 -1293.88495950961 -0.000000003026 -1293.88495950975 -0.000000000142 -1293.88495950988 -0.000000000124 -1293.88495950985 0.000000000030 -1293.88495951 21 1.289896933431e+03 -7.985572555329e+03 2.920612319687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 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. 2.41433361e-01 -1.08062946e-01 5.63361176e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 7 7 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 0.042678098 0.010435389 0.000830080 0.034498430 -0.101726015 0.005289663 -0.035767423 0.101901053 -0.003044385 -0.037964488 -0.005961381 -0.001282192 0.029719692 -0.006302139 -0.018481370 0.009360757 -0.018545708 0.000718669 -0.009320522 0.018259765 -0.000526991 -0.013887809 -0.016656962 -0.000176383 -0.032546167 0.012264558 -0.001136696 0.030251190 -0.011950540 0.000958756 0.014073589 0.018180559 0.000224109 0.003309616 0.021684228 -0.000482268 -0.009454125 -0.017608485 0.000738667 -0.033573261 0.092658831 -0.003249690 0.033247803 -0.092578619 0.002926452 -0.010537171 0.057075815 -0.001528155 0.012055643 -0.010785523 0.000453626 -0.000087857 -0.003192397 0.001524685 0.010963234 -0.057804175 0.001351182 -0.002039077 0.012957322 -0.000198817 -0.023680960 0.015227871 -0.001079789 -0.014390922 -0.018373781 -0.000267787 0.002356322 -0.000280091 0.001724368 0.003415936 -0.000379821 0.011760703 0.003969096 -0.000758734 -0.023147410 -0.006485005 0.002025243 0.009036660 -0.019462936 0.003894511 0.011462252 0.004047320 -0.000767103 -0.005221079 0.003654177 0.001481672 0.000166251 -0.002263788 -0.005018519 -0.000008852 -0.003326267 0.004804830 -0.000209792 -0.001373870 -0.000286049 -0.004132583 -0.004663572 0.000483962 0.003176797 0.006207757 0.000808024 0.000202320 -0.011266406 -0.003230125 -0.000414758 -0.031394104 -0.019514843 -0.001857991 0.004760988 -0.000913247 0.006999114 0.011164386 0.003214154 0.000131875 -0.006224650 -0.000923139 -0.000234630 0.006957321 -0.004329320 -0.001466615 -0.004261905 0.000774315 -0.003056251 0.008438803 0.001131396 -0.001643638 0.030109383 0.020519577 0.000659352 0.008732743 -0.001896362 0.012512539 0.101901053 0.022362973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1293.94130494762 -1293.94132169449 -0.000016746873 -1293.94131637679 0.000005317704 -1293.94132211961 -0.000005742826 -1293.94132235107 -0.000000231458 -1293.94132236936 -0.000000018290 -1293.94132237372 -0.000000004358 -1293.94132237458 -0.000000000860 -1293.94132237484 -0.000000000259 -1293.94132237476 0.000000000075 -1293.94132237 10 1.287852261311e+03 -7.919492988363e+03 2.888757980191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.832367 0.848961 0.850822 0.860900 0.870267 0.881837 0.884948 0.907357 0.927255 0.937354 0.950700 0.959477 0.968332 0.980159 0.994796 1.006693 1.016529 1.033736 1.042828 1.056155 1.061648 1.073640 1.078178 1.097986 1.106184 1.110884 1.121465 1.129078 1.130853 1.150156 1.167069 1.169905 1.174586 1.187676 1.198524 1.210770 1.223442 1.235740 1.241100 1.256318 1.288620 1.299868 1.315872 1.335037 1.353879 1.373586 1.399896 1.444221 1.451795 1.460297 1.655417 1.713823 1.738062 1.794179 1.819661 22.227083 22.394552 22.456960 22.520660 22.553150 22.565589 22.579433 22.599409 22.607358 22.632010 22.642400 22.656900 22.691179 22.710898 22.719442 22.724617 22.741252 22.753372 22.787451 22.801275 22.819200 31.494286 31.498514 41.511361 41.537616 41.558200 41.566799 41.575359 29.116889 29.115499 29.115795 29.117695 29.118027 22.045472 22.045468 15.954556 15.954523 15.954396 15.954933 15.955565 15.955003 15.955956 15.953296 15.951884 15.951393 15.954335 15.951481 15.951629 15.954086 15.952733 15.953881 15.954756 15.954247 15.954471 15.953357 15.955998 2.580849 2.399367 2.422460 2.633639 2.622458 1.899588 1.898514 1.632293 1.585292 1.635313 1.641272 1.617893 1.579696 1.903151 1.747994 1.829725 1.785215 1.515630 1.454598 1.616493 1.574833 1.703141 1.618372 1.667294 1.507510 1.563040 1.560502 1.461539 1.519432 1.647260 1.679432 1.798564 1.413884 1.525635 1.500797 1.524307 1.104282 1.459266 1.603022 1.411403 2.095779 1.204838 2.029468 1.571755 1.348504 1.378680 1.353019 1.476220 1.509662 1.350667 1.579050 1.460009 1.615079 1.499502 1.596422 1.728548 2.268440 1.956909 1.691846 1.737854 1.792666 1.628067 1.630013 1.366717 2.414661 1.392658 2.443165 1.630939 1.826212 1.796503 1.861514 1.845557 1.515738 1.419919 1.715111 1.800656 1.798994 1.928911 1.507331 1.416979 1.318065 1.518213 1.798212 1.595232 1.752545 1.608801 1.399745 1.701678 2.195315 1.456806 1.537872 1.578910 1.559836 1.804690 1.689932 2.170986 1.426168 1.620588 1.143636 1.338380 1.818891 1.291234 1.816003 1.315474 1.723882 1.530105 1.850094 1.495514 1.708186 2.190806 1.320522 1.646582 1.343544 1.396245 1.470971 1.666915 1.402876 1.574724 1.527273 1.507486 1.892549 1.479155 1.904238 1.552207 1.819206 1.632709 2.060207 1.953543 1.512738 1.535038 1.941334 1.841136 1.790423 1.966835 1.764565 2.054231 1.775410 1.584436 1.751299 2.012131 2.056720 2.006449 1.750883 2.257113 1.938324 1.874749 1.910751 2.081164 2.031086 1.707990 1.891592 1.855815 2.024843 2.018986 1.966906 2.406088 2.123817 2.228166 2.176563 3.064225 1.896839 2.129919 2.023579 2.005227 1.858683 2.167055 2.069221 2.004891 2.251809 1.904975 2.016856 2.075629 2.044539 2.014173 2.372349 2.498424 2.649576 2.604482 2.486176 1.865187 2.533554 2.303692 2.899720 3.060526 3.036536 2.905769 2.532162 2.761511 2.580863 2.651646 2.485442 2.426154 2.524944 2.477175 2.657833 2.170054 2.450814 2.497206 2.394364 2.386777 2.421458 2.431848 2.848891 2.540760 2.946681 2.532104 2.720777 2.855399 2.560076 2.818231 2.701205 2.797261 2.767947 2.703463 2.696488 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0.000014067 0.000011619 -0.000010990 -0.000003830 0.000008516 -0.000004240 -0.000005408 0.000001886 0.000026092 -0.000041007 0.000046208 -0.000061560 -0.000130960 -0.000015088 -0.000000090 -0.000003268 0.000004229 0.000027034 0.000042078 0.000033561 -0.000024381 0.000009386 -0.000005229 0.000018596 0.000016957 -0.000012461 0.000000519 -0.000009072 0.000000871 -0.000014568 0.000002514 -0.000027342 -0.000034776 -0.000117899 -0.000004685 -0.000010429 -0.000001736 -0.000002596 360.2350999999997 AuxInfo=1/0/N:28,24,21,26,22,23,17,25,18,12,19,16,27,20,10,9,11,8,13,15,14,7,6,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1,28.1/rA:44OO1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;;s1s8s12;s2s8s10;s3s9s11;s6s9;s12s16;s12;s7s10;s4s11;s19;s20s21;s18;s18;s23;s24;s5s25s26;s25;s17;s21;s22;s23;s24;s6;s6;s1;s26;s7;s7;s28;s28;s28;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000078430 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H16N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.2350999999997 0 1 AuxInfo=1/0/N:28,24,21,26,22,23,17,25,18,12,19,16,27,20,10,9,11,8,13,15,14,7,6,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1,28.1/rA:44OO1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;;s1s8s12;s2s8s10;s3s9s11;s6s9;s12s16;s12;s7s10;s4s11;s19;s20s21;s18;s18;s23;s24;s5s25s26;s25;s17;s21;s22;s23;s24;s6;s6;s1;s26;s7;s7;s28;s28;s28;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17448.inp" -scrdir="/scratch/" chk=000078430-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 000078430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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| 0.000202 0.000049 0.044495 0.011160 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.120664e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2448.9414130760 312 736 312 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.2350999999997 AuxInfo=1/0/N:28,24,21,26,22,23,17,25,18,12,19,16,27,20,10,9,11,8,13,15,14,7,6,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1,28.1/rA:44OO1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;;s1s8s12;s2s8s10;s3s9s11;s6s9;s12s16;s12;s7s10;s4s11;s19;s20s21;s18;s18;s23;s24;s5s25s26;s25;s17;s21;s22;s23;s24;s6;s6;s1;s26;s7;s7;s28;s28;s28;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.442854 0.000000 6.133629 5.564110 0.000000 7.515469 6.141275 2.477632 0.000000 6.376825 8.813137 10.825397 12.943064 0.000000 5.612043 6.130985 2.611363 5.088832 8.828448 0.000000 5.046504 2.604012 6.139323 5.616622 11.409680 7.610569 0.000000 2.430443 2.409853 3.723760 5.158147 8.039047 3.743924 4.370489 0.000000 3.748995 3.723141 2.425081 4.306829 8.636307 2.447091 5.218706 1.441505 0.000000 4.275884 2.421522 3.723909 3.756533 10.439207 5.214510 2.453843 2.522302 2.917996 0.000000 5.127222 3.717714 2.404761 2.449743 10.893862 4.360513 3.755986 2.884185 2.512882 1.441837 0.000000 2.432541 4.246216 5.184615 7.211563 5.732688 3.738793 6.658654 2.499797 2.905673 5.021571 5.219403 0.000000 1.369803 2.797656 4.923561 6.565558 6.639054 4.242307 5.242014 1.432163 2.500067 3.817419 4.316007 1.448693 0.000000 2.827036 1.333790 4.230452 4.942111 9.043590 4.965525 2.909262 1.462153 2.519572 1.448907 2.492507 3.825110 2.489917 0.000000 4.927947 4.232175 1.332246 2.861034 10.082262 2.901339 4.978509 2.497535 1.446102 2.525567 1.460449 4.351650 3.814619 2.898706 0.000000 4.236588 4.886271 2.897769 5.223323 7.958060 1.375854 6.622571 2.476474 1.437929 4.355569 3.841801 2.499058 2.866829 3.821793 2.517633 0.000000 3.690143 5.049208 4.325436 6.604447 6.534997 2.433137 7.192019 2.821628 2.470998 5.181940 4.982806 1.405041 2.439531 4.283408 3.809140 1.430504 0.000000 2.918641 5.199964 6.635894 8.697679 4.246594 4.934955 7.751680 3.876559 4.391492 6.365989 6.677733 1.486557 2.573639 5.063127 5.837533 3.845475 2.504579 0.000000 5.182153 2.886200 4.893887 4.241568 11.517190 6.623446 1.375719 3.850218 4.358280 1.440473 2.489139 6.317837 5.009854 2.519968 3.834240 5.795971 6.591149 7.582946 0.000000 6.528706 4.909552 2.791370 1.371793 12.309758 5.236589 4.245871 4.312970 3.807587 2.489651 1.429013 6.612844 5.744929 3.804242 2.486680 5.004119 6.260720 8.082365 2.870415 0.000000 6.572283 4.321596 5.059491 3.683954 12.860492 7.200710 2.438061 4.998136 5.190508 2.476703 2.840226 7.497776 6.274892 3.817377 4.300282 6.599551 7.584110 8.835702 1.438214 2.449784 0.000000 7.134279 5.135528 4.219087 2.406231 13.214643 6.627219 3.716014 5.182816 4.980605 2.859061 2.467914 7.623823 6.577345 4.307761 3.795049 6.281344 7.450701 9.051248 2.470208 1.427865 1.392850 0.000000 2.861659 5.272174 7.658888 9.558149 3.689753 6.159911 7.864811 4.519501 5.318163 6.848887 7.386215 2.551195 3.112464 5.451499 6.735892 4.998894 3.751760 1.425386 7.916033 8.809542 9.254244 9.641177 0.000000 4.226317 6.459903 7.246551 9.463406 3.744320 5.201276 8.974548 4.964707 5.219433 7.464933 7.623746 2.517245 3.791558 6.235015 6.632096 4.377923 2.976651 1.422392 8.733391 8.984944 9.932008 10.043425 2.438676 0.000000 4.124683 6.538659 9.006134 10.955442 2.405556 7.341929 9.125293 5.920192 6.693517 8.233217 8.792562 3.852973 4.503057 6.820072 8.122075 6.266543 4.933084 2.485762 9.260709 10.216939 10.619885 11.040070 1.409978 2.847470 0.000000 5.164434 7.530418 8.646597 10.865190 2.472008 6.540231 10.100202 6.260254 6.604910 8.749826 8.987372 3.815557 4.989745 7.458976 8.026949 5.767461 4.353169 2.462481 9.968453 10.363093 11.214861 11.390053 2.812367 1.407191 2.470473 0.000000 5.117814 7.559966 9.427071 11.536086 1.407232 7.484492 10.163762 6.654541 7.229408 9.081396 9.498204 4.326237 5.268988 7.704468 8.675319 6.569936 5.153525 2.840244 10.198383 10.910979 11.520060 11.835461 2.425448 2.439810 1.422089 1.414145 0.000000 4.831402 7.084764 10.161087 11.969475 2.808343 8.659654 9.578052 6.886862 7.810173 9.009263 9.720475 5.108997 5.495788 7.581523 9.196658 7.534047 6.269397 3.880036 9.890854 11.135639 11.286429 11.838407 2.558929 4.361195 1.513878 3.851395 2.543928 0.000000 4.581253 6.121492 4.975070 7.371742 6.221412 2.642444 8.287521 3.917095 3.452100 6.249589 5.953433 2.156644 3.435157 5.379008 4.682376 2.169746 1.096157 2.694073 7.668406 7.166192 8.623043 8.414246 3.997512 2.678568 4.958499 3.946929 4.913964 6.367588 0.000000 7.349565 4.985012 6.129417 4.563013 13.700548 8.297134 2.664262 5.976560 6.262197 3.465578 3.936663 8.467691 7.189095 4.701576 5.396694 7.679900 8.628086 9.761534 2.187660 3.442626 1.096438 2.158569 10.096043 10.889555 11.435020 12.142234 12.385503 12.015028 9.679072 0.000000 8.227313 6.213017 4.840196 2.607281 14.279508 7.373392 4.609232 6.241246 5.934686 3.952675 3.446674 8.653982 7.647581 5.401177 4.653552 7.169724 8.401911 10.096504 3.468934 2.168531 2.173751 1.093864 10.714301 11.057111 12.116228 12.417262 12.895013 12.922531 9.327644 2.507836 0.000000 2.286214 4.556200 7.529014 9.233010 4.560263 6.354324 7.100930 4.168496 5.156167 6.293108 6.972099 2.764854 2.831745 4.885322 6.498520 5.104976 4.058034 2.174442 7.252276 8.383043 8.616428 9.103770 1.092148 3.427736 2.157870 3.904406 3.414196 2.756716 4.521152 9.403572 10.183745 0.000000 4.744074 6.758216 6.789523 9.079724 4.628876 4.614354 9.156792 5.006883 4.997222 7.451404 7.432527 2.731896 4.060205 6.350921 6.328855 3.992386 2.714896 2.186361 8.777084 8.727676 9.882539 9.864457 3.438172 1.095313 3.942104 2.161906 3.426673 5.455625 2.227112 10.878376 10.833803 4.342222 0.000000 6.177829 6.970940 3.540683 6.001449 8.595432 1.017392 8.579439 4.561807 3.373388 6.206259 5.377905 4.042710 4.828001 5.867125 3.918640 2.087729 2.640475 5.008724 7.624138 6.230476 8.218096 7.630310 6.286555 5.025882 7.341072 6.273770 7.313445 8.711202 2.409511 9.314516 8.352148 6.626384 4.339189 0.000000 6.159135 6.289556 1.777489 4.208334 9.825190 1.034513 7.428758 4.020892 2.590890 4.978434 3.898487 4.550921 4.807119 5.024678 2.480100 2.056308 3.347938 5.844770 6.314169 4.544379 6.699205 5.966788 7.024619 6.189449 8.259629 7.545925 8.467565 9.538383 3.668498 7.788290 6.617453 7.120627 5.603557 1.802255 0.000000 1.069911 1.442580 6.055553 7.100928 7.387578 5.995782 4.022805 2.388844 3.827692 3.585342 4.655799 3.295521 1.951625 2.185300 4.762602 4.640521 4.390424 3.969492 4.293803 5.989446 5.717130 6.418293 3.895798 5.261369 5.120054 6.223371 6.159855 5.679987 5.377087 6.421160 7.509477 3.198480 5.706020 6.688505 6.386317 0.000000 6.174516 8.497522 9.241727 11.524211 2.732269 7.003264 11.039847 7.127221 7.343864 9.611952 9.762151 4.691002 5.925332 8.366767 8.729079 6.390831 5.019352 3.454778 10.859233 11.104964 12.069421 12.180291 3.910136 2.174718 3.463745 1.097948 2.184590 4.727555 4.448309 13.015568 13.184828 5.002067 2.486643 6.610955 8.018462 7.221160 0.000000 4.168703 1.775946 6.301287 6.170860 10.486170 7.430652 1.033551 3.911775 4.986515 2.602049 4.033566 5.997123 4.552073 2.493674 5.040308 6.315367 6.693266 6.974559 2.056970 4.810592 3.354089 4.523755 6.986005 8.226000 8.204010 9.286085 9.273056 8.607297 7.782975 3.689678 5.491594 6.199531 8.493016 8.352360 7.390443 3.113543 10.248189 0.000000 5.959906 3.535308 6.978012 6.175965 12.286904 8.579368 1.017448 5.387931 6.209998 3.378646 4.573738 7.661310 6.236118 3.926664 5.879381 7.623228 8.209453 8.722322 2.086967 4.832052 2.641285 4.028063 8.775384 9.952723 10.000654 11.052145 11.070643 10.371980 9.304944 2.428890 4.750875 7.976385 10.150234 9.558339 8.350309 4.911181 11.997407 1.800813 0.000000 5.312530 7.524346 10.886289 12.652237 2.794891 9.416981 9.984858 7.509332 8.498532 9.571545 10.354222 5.783011 6.103280 8.126077 9.884803 8.264373 6.992070 4.518404 10.389093 11.773916 11.808533 12.425765 3.280465 4.860912 2.171026 4.200010 2.864586 1.105677 7.103604 12.496345 13.517677 3.511018 5.926225 9.476159 10.296569 6.109260 4.956158 8.983694 10.738278 0.000000 4.391443 6.453601 9.908703 11.560682 3.898446 8.646203 8.853050 6.518291 7.550026 8.459437 9.264704 5.076445 5.201429 7.052413 8.872861 7.453053 6.310925 4.086637 9.243924 10.656164 10.642208 11.267412 2.662762 4.876187 2.168375 4.637935 3.460858 1.102621 6.568178 11.319082 12.347752 2.400007 5.954503 8.810087 9.454273 5.111474 5.605635 7.878769 9.604814 1.792090 0.000000 5.759077 7.998337 10.784204 12.662398 2.759435 9.154784 10.476299 7.674219 8.500702 9.835441 10.479705 5.792560 6.307860 8.432540 9.887615 8.116924 6.825752 4.534254 10.749382 11.883777 12.122790 12.628808 3.303328 4.867163 2.173267 4.194566 2.848456 1.105389 6.793927 12.867620 13.702044 3.552223 5.945620 9.120558 10.059169 6.619490 4.952104 9.523843 11.274616 1.769455 1.794769 0.000000 7.135899 6.089021 1.502365 1.056216 12.227271 4.089307 6.015990 4.714015 3.645325 3.852989 2.416635 6.526108 6.056674 4.800110 2.242605 4.364725 5.780009 8.002105 4.658039 1.940461 4.390199 3.257438 8.948752 8.681269 10.325734 10.085224 10.822816 11.412371 6.471344 5.365253 3.624817 8.715035 8.243302 4.973941 3.173909 6.864472 10.700875 6.418091 6.700155 12.120983 11.076366 12.067419 0.000000 7.056562 9.493257 11.146763 13.340005 0.989537 9.022293 12.092352 8.564761 9.048935 11.008359 11.377575 6.179036 7.200290 9.642082 10.486545 8.259001 6.832345 4.714952 12.135343 12.777744 13.450877 13.739189 4.409184 3.927595 3.249347 2.530997 1.987711 3.795524 6.393354 14.320514 14.789839 5.363772 4.638370 8.696871 10.038037 8.086317 2.366768 11.191459 12.989058 3.736247 4.881338 3.703816 12.579864 0.000000 C21H16N2O5 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 0 360.2350999999997 AuxInfo=1/0/N:28,24,21,26,22,23,17,25,18,12,19,16,27,20,10,9,11,8,13,15,14,7,6,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1,28.1/rA:44OO1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;;s1s8s12;s2s8s10;s3s9s11;s6s9;s12s16;s12;s7s10;s4s11;s19;s20s21;s18;s18;s23;s24;s5s25s26;s25;s17;s21;s22;s23;s24;s6;s6;s1;s26;s7;s7;s28;s28;s28;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4080047 0.0869471 0.0727029 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= 20100 NPrTT= 104832 LenC2= 15993 LenP2D= 49679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 9.66D-05 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 293 293 293 293 293 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1293.53837310319 -1293.67106268110 -0.132689577911 -1293.78057906413 -0.109516383022 -1292.92064011748 0.859938946646 -1293.86408862475 -0.943448507267 -1293.92734420040 -0.063255575657 -1293.93616519660 -0.008820996200 -1293.94059619029 -0.004430993691 -1293.94109067528 -0.000494484986 -1293.94124021071 -0.000149535429 -1293.94124758891 -0.000007378201 -1293.94124977678 -0.000002187872 -1293.94128408841 -0.000034311628 -1293.94130941915 -0.000025330737 -1293.94130754096 0.000001878191 -1293.94130954636 -0.000002005407 -1293.94130962023 -0.000000073863 -1293.94130962621 -0.000000005988 -1293.94130962666 -0.000000000447 -1293.94130962681 -0.000000000151 -1293.94130962684 -0.000000000029 -1293.94130962687 -0.000000000027 -1293.94130963 22 1.287852192809e+03 -7.919492741179e+03 2.888757825667e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 939524096 MDV= 939323467 LenX= 939323467 LenY= 939225682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 8.63D+03 8.73D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 2.47D+03 9.11D+00. 132 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 5.66D+00 1.56D-01. 132 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 4.15D-03 3.99D-03. 112 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 1.06D-06 7.12D-05. 27 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 1.13D-10 7.02D-07. 2 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 2.32D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 669 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 366.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 661.607 -39.616 321.357 6.027 -4.679 117.007 1905.288 -221.267 866.772 17.734 0.077 193.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7682.700S 2017-06-13T13:54:15.000+02:00 -18.80003 -18.77142 -18.77020 -18.76544 -18.76023 -14.01868 -14.01598 -9.99049 -9.98666 -9.97990 -9.97576 -9.97399 -9.97127 -9.97077 -9.93637 -9.92882 -9.92816 -9.92757 -9.92669 -9.92548 -9.92353 -9.92079 -9.91841 -9.91554 -9.91442 -9.91311 -9.90213 -9.88518 -0.97692 -0.97375 -0.96884 -0.93389 -0.93021 -0.85839 -0.85630 -0.79500 -0.78672 -0.77019 -0.73950 -0.71042 -0.69917 -0.68588 -0.67508 -0.66364 -0.62280 -0.61989 -0.60337 -0.60092 -0.57194 -0.55317 -0.53956 -0.53659 -0.52014 -0.49853 -0.49434 -0.49138 -0.48424 -0.47373 -0.46486 -0.45151 -0.44236 -0.42703 -0.42417 -0.42020 -0.40454 -0.40366 -0.39442 -0.39130 -0.38354 -0.37857 -0.37452 -0.37381 -0.37192 -0.36790 -0.36109 -0.35776 -0.34953 -0.33920 -0.33617 -0.33516 -0.33218 -0.32869 -0.31956 -0.31104 -0.30522 -0.30160 -0.29764 -0.29407 -0.26057 -0.25082 -0.24585 -0.24137 -0.23064 -0.22295 -0.21708 -0.19584 -0.19112 -0.16852 -0.12839 -0.07537 -0.06185 -0.03763 -0.02967 -0.01291 0.01723 0.02343 0.02619 0.05913 0.06486 0.08252 0.08772 0.09179 0.09971 0.10127 0.11039 0.11333 0.11841 0.13624 0.14128 0.14821 0.15083 0.15320 0.15839 0.15869 0.16879 0.17869 0.18402 0.18690 0.18922 0.19099 0.19765 0.20332 0.20907 0.21373 0.21858 0.22109 0.22638 0.23326 0.23802 0.24137 0.24541 0.25093 0.25197 0.25571 0.26581 0.26999 0.27432 0.27671 0.28242 0.28739 0.29151 0.29488 0.29697 0.30178 0.30663 0.31884 0.32776 0.33242 0.33569 0.34389 0.34734 0.35051 0.35484 0.35931 0.36399 0.36482 0.36531 0.37096 0.37154 0.37434 0.37822 0.38621 0.38824 0.38873 0.39166 0.39788 0.40049 0.40389 0.41122 0.41459 0.41936 0.42660 0.43355 0.43450 0.43760 0.44647 0.45163 0.46319 0.47802 0.48329 0.48733 0.49378 0.50281 0.50523 0.51352 0.52156 0.53174 0.53449 0.53589 0.54133 0.54472 0.54915 0.56149 0.57000 0.58553 0.58957 0.60635 0.61106 0.62119 0.62612 0.63389 0.64026 0.64512 0.65722 0.66716 0.68190 0.69961 0.70417 0.70955 0.72660 0.73272 0.73859 0.75128 0.75832 0.77755 0.79171 0.80462 0.81628 0.82645 0.83240 0.84896 0.85085 0.86090 0.87029 0.88184 0.88494 0.90736 0.92724 0.93735 0.95069 0.95947 0.96832 0.98014 0.99480 1.00669 1.01652 1.03367 1.04276 1.05615 1.06162 1.07362 1.07813 1.09789 1.10617 1.11088 1.12146 1.12910 1.13083 1.15013 1.16707 1.16990 1.17457 1.18766 1.19849 1.21073 1.22340 1.23575 1.24110 1.25630 1.28859 1.29987 1.31588 1.33503 1.35386 1.37357 1.39989 1.44422 1.45180 1.46030 1.65542 1.71384 1.73808 1.79418 1.81966 22.22708 22.39455 22.45696 22.52066 22.55315 22.56559 22.57943 22.59940 22.60736 22.63201 22.64240 22.65690 22.69118 22.71090 22.71944 22.72462 22.74125 22.75337 22.78745 22.80127 22.81920 31.49428 31.49851 41.51137 41.53762 41.55821 41.56681 41.57536 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O N N 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 -0.398684 -0.469163 -0.463291 -0.390627 -0.426806 -0.678622 -0.665548 0.103573 0.191459 0.174302 0.134159 0.362911 -0.128772 -0.028281 -0.011980 0.327261 -0.683288 0.338436 0.289803 0.052369 -0.406328 -0.337247 -0.509849 -0.390869 0.337764 -0.409450 0.143286 -0.791644 0.241515 0.228321 0.259203 0.283424 0.238027 0.305850 0.400739 0.400701 0.217362 0.402101 0.305741 0.239154 0.221709 0.237038 0.397659 0.356580 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 O O O O O N N C C C C C C C C C C C C C C C C C C C C C 0.002017 -0.469163 -0.463291 0.007033 -0.070226 0.027966 0.042295 0.103573 0.191459 0.174302 0.134159 0.362911 -0.128772 -0.028281 -0.011980 0.327261 -0.441773 0.338436 0.289803 0.052369 -0.178007 -0.078044 -0.226425 -0.152842 0.337764 -0.192088 0.143286 -0.093743 0.00000 -7.45529652e-01 1.33079805e-01 -2.50033771e-01 6.61607217e+02 -3.96164030e+01 3.21357402e+02 6.02734611e+00 -4.67929350e+00 1.17007431e+02 -8.7437 -4.3805 -0.0009 -0.0007 0.0004 0.4166 26.0414 34.5096 56.2192 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0302 34.4813 56.2167 75.4986 81.7367 113.7309 127.9413 149.6544 159.5746 162.9464 186.2079 199.9146 206.1847 231.3948 259.7112 271.1756 292.2675 306.8214 337.4913 349.2718 353.8426 380.6384 393.1453 405.1632 426.2674 434.3506 437.8523 448.1977 451.4119 454.7356 466.2414 474.0638 485.6905 491.7643 498.5213 509.5947 518.5707 541.7224 550.6132 562.3802 586.0687 610.7380 645.3470 671.0936 690.4204 704.2072 732.3395 740.9482 745.9412 749.4837 759.8277 798.0869 807.2121 815.2351 819.0497 825.2462 828.9730 838.8664 882.5976 905.0252 915.6288 923.9306 954.0633 956.1097 983.2601 987.9536 1010.8511 1015.1157 1048.5459 1051.4695 1066.4114 1088.7128 1112.0444 1130.0031 1166.4141 1170.3161 1202.4879 1240.7200 1252.0305 1254.0636 1265.5662 1278.8135 1286.8712 1305.5376 1311.4901 1334.2754 1347.9334 1370.0388 1375.5649 1399.8775 1407.0215 1420.6285 1436.8100 1438.0064 1453.0016 1458.8170 1462.4409 1475.2091 1477.2379 1506.8377 1513.0938 1527.9444 1544.5751 1565.7159 1595.5046 1608.8294 1615.1900 1618.6782 1629.1649 1634.7023 2309.4500 2490.3945 2984.5934 3062.2754 3096.5958 3110.9214 3130.1348 3131.2402 3146.0450 3174.0446 3179.6658 3284.3527 3299.7178 3578.2081 3628.2607 3629.2382 7.3021 3.8513 6.1438 5.9083 6.7567 1.0394 5.8391 6.6315 6.9206 6.8884 6.3076 5.6064 4.7624 5.3008 4.9412 3.8558 4.4223 4.7247 5.0637 6.1966 5.0286 1.1720 3.9289 6.5895 6.0876 2.9529 4.6603 9.0086 6.4009 3.7061 6.1886 1.2516 6.6587 1.5418 6.4465 5.0541 4.5212 5.2000 5.8737 3.9088 3.4527 5.7356 4.7879 5.1118 6.1615 5.9980 4.2566 5.9692 4.1759 6.1211 5.8518 1.5008 2.3477 1.7148 7.5416 1.3023 1.4076 7.8812 1.5768 1.5321 4.6775 1.3682 7.3628 1.3435 2.3519 3.4550 1.0623 2.2333 1.5154 1.0668 1.8987 2.0260 1.5902 2.1318 1.3994 1.2013 2.0021 3.2586 2.5571 2.6558 2.3921 4.5376 2.4009 1.5683 3.5496 5.1073 3.5108 3.7705 4.9476 1.4381 2.7973 5.0665 5.1085 6.5974 4.3066 1.0649 3.1549 1.6463 1.6075 2.7051 5.0608 3.9141 2.0543 2.1857 6.0035 4.0967 4.5228 1.6768 2.0523 5.5484 1.0800 1.0731 1.0367 1.0969 1.1002 1.0883 1.0910 1.0894 1.0947 1.0957 1.0922 1.0618 1.0608 1.0659 1.0900 1.0906 0.0029 0.0027 0.0114 0.0198 0.0266 0.0079 0.0563 0.0875 0.1038 0.1078 0.1289 0.1320 0.1193 0.1672 0.1964 0.1671 0.2226 0.2621 0.3398 0.4454 0.3710 0.1000 0.3578 0.6373 0.6517 0.3282 0.5264 1.0662 0.7685 0.4515 0.7926 0.1657 0.9255 0.2197 0.9439 0.7733 0.7163 0.8991 1.0492 0.7284 0.6987 1.2605 1.1749 1.3564 1.7305 1.7525 1.3451 1.9308 1.3690 2.0258 1.9905 0.5632 0.9013 0.6715 2.9808 0.5226 0.5699 3.2676 0.7237 0.7394 2.3105 0.6882 3.9486 0.7236 1.3397 1.9869 0.6395 1.3559 0.9816 0.6949 1.2722 1.4149 1.1586 1.6038 1.1218 0.9694 1.7057 2.9554 2.3618 2.4609 2.2573 4.3721 2.3426 1.5749 3.5972 5.3571 3.7584 4.1698 5.5157 1.6605 3.2628 6.0245 6.2136 8.0379 5.3570 1.3353 3.9755 2.1109 2.0668 3.6188 6.8265 5.3839 2.8876 3.1570 9.0044 6.2475 6.9519 2.5885 3.2094 8.7357 3.3938 3.9212 5.4410 6.0602 6.2155 6.2055 6.2978 6.2932 6.3837 6.5036 6.5061 6.7480 6.8054 8.0409 8.4540 8.4634 0.4559 0.7860 0.1886 5.8147 0.0863 0.0175 0.3563 0.7663 0.4068 0.3031 0.9415 0.4975 3.3374 2.4872 0.6278 3.1347 6.1279 0.6851 7.0784 2.6021 1.0103 126.0496 2.3897 4.5726 0.8262 2.6721 1.9466 5.1474 26.8179 27.9653 25.2043 87.8963 18.8428 113.8356 30.4553 9.7180 6.0032 18.6009 0.1524 4.8909 10.7505 9.5303 0.8979 7.0956 0.1587 1.4310 3.4881 12.4572 27.5284 12.8504 5.3557 44.7166 7.3951 137.0126 11.2229 82.2842 26.3301 0.6479 27.5854 9.4084 0.1330 3.4549 61.4680 1.2296 11.4820 7.2430 145.6725 10.3261 2.8464 148.2564 4.8393 366.2738 1.8743 30.6428 59.2723 46.2407 1.7680 1.7175 22.0628 63.8675 259.9289 2.1330 63.6013 332.0037 166.3845 79.9415 443.0441 375.8463 29.4056 23.1594 1.6323 8.8960 63.5192 97.7804 2.0926 12.3168 94.2163 118.4928 160.8650 33.4964 303.5114 58.0386 155.3726 30.6542 52.3660 296.9481 288.0245 61.8443 40.2227 85.1193 120.4397 86.8926 31.8558 16.7915 12.9427 32.8409 12.2566 16.4175 14.0897 13.7615 3.1696 50.8875 40.4650 86.1526 72.9777 82.7034 8 8 8 8 8 7 7 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 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