Gaussian 09 GINC-KIMIK2019 CBGUSER 000291962 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 299.1086609999998 0 1 AuxInfo=1/0/N:15,16,17,18,21,20,10,11,13,14,9,19,12,8,6,4,7,5,2,3,1/E:(1,2,3,4)(9,10)(19,20)/CRV:12.3,13.3,14.1,15.1,16.1,21.4/rA:46P4OOO1OO1OO1CCCC3CCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s1;s9;s10;s5s6s9;s2;s3;s13;s13;s14;s14;s7s8s11;s5;s7;s9;s10;s10;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22781.inp" -scrdir="/scratch/" chk=000291962.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000291962 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 31 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 3 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 2 3 4 9 13 14 12 20 12 19 21 19 10 12 22 11 23 24 19 25 26 15 16 27 17 18 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.6332 1.6459 1.4819 1.8929 1.4776 1.4727 1.3869 1.4522 1.2074 1.3814 1.4516 1.209 1.5317 1.4922 1.1323 1.5317 1.1134 1.1169 1.4967 1.1224 1.1189 1.5214 1.5202 1.1155 1.5213 1.5223 1.1181 1.0999 1.0952 1.0977 1.1 1.0944 1.1007 1.1013 1.0947 1.0978 1.0968 1.0957 1.0987 1.0956 1.0944 1.0944 1.0945 1.0953 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 2 3 3 4 1 1 12 19 1 1 1 10 10 12 9 9 9 11 11 23 10 10 10 19 19 25 5 5 6 2 2 2 15 15 16 3 3 3 17 17 18 13 13 13 29 29 30 13 13 13 32 32 33 14 14 14 35 35 36 14 14 14 38 38 39 7 7 8 5 5 5 41 41 42 7 7 7 44 44 45 1 1 1 1 1 1 2 3 5 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 4 9 4 9 9 13 14 20 21 10 12 22 12 22 22 11 23 24 23 24 24 19 25 26 25 26 26 6 9 9 15 16 27 16 27 27 17 18 28 18 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 8 11 11 41 42 43 42 43 43 44 45 46 45 46 46 102.2471 117.2105 103.0271 113.643 105.2582 113.9456 116.3219 116.7074 116.637 116.7911 110.7793 110.9158 105.4711 112.9962 107.4692 108.8502 114.8872 110.1284 108.348 109.7811 108.6746 104.4838 110.8988 111.0081 112.086 109.0352 110.5274 102.9964 121.031 107.6401 131.2973 102.3015 107.1299 109.9332 113.6319 111.1488 112.1244 105.1894 104.3184 110.7824 113.5875 111.6142 110.9419 111.098 111.6486 111.3563 107.73 106.7132 108.0774 111.0101 111.7603 112.0122 107.814 105.9088 108.0605 111.7014 111.5767 111.3228 107.9848 105.9929 108.0084 111.4678 111.4918 110.9703 107.807 107.1982 107.7063 121.4392 108.5159 130.0448 110.0947 108.8281 102.8504 110.6687 111.8926 112.1993 102.8013 110.2847 108.77 112.0328 111.9523 110.6914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 9 2 4 9 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 20 20 12 12 12 21 21 19 19 19 1 1 1 12 12 12 22 22 22 1 1 10 10 22 22 9 9 9 23 23 23 24 24 24 10 10 25 25 26 26 2 2 2 16 16 16 27 27 27 2 2 2 15 15 15 27 27 27 3 3 3 18 18 18 28 28 28 3 3 3 17 17 17 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 3 3 3 9 9 9 9 9 9 9 9 9 13 13 13 14 14 14 12 12 20 20 20 19 19 21 21 21 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 14 14 14 10 12 22 10 12 22 10 12 22 15 16 27 17 18 28 6 9 41 42 43 8 11 44 45 46 11 23 24 11 23 24 11 23 24 5 6 5 6 5 6 19 25 26 19 25 26 19 25 26 7 8 7 8 7 8 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -72.9412 52.0221 177.9942 151.3373 24.0499 -101.307 -50.8955 75.4281 -166.883 -157.6817 -31.3581 86.3309 77.1501 -156.5264 -38.8374 -147.4055 92.8235 -29.2488 114.6466 -125.5369 -6.1031 2.8551 -178.9687 -49.8506 71.6048 -169.2367 -2.2711 177.6371 167.4454 47.8339 -73.731 68.7963 -55.7706 -169.4861 -56.3618 179.0713 65.3558 -176.4623 58.9707 -54.7447 103.0895 -78.9906 -131.8263 46.0935 -12.5198 165.4 164.7251 43.3519 -71.2183 -70.5256 168.1012 53.531 43.185 -78.1882 167.2417 159.0312 -21.0711 -78.4428 101.455 34.09 -146.0123 -52.6822 -172.9686 66.1232 62.435 -57.8515 -178.7596 -169.972 69.7415 -51.1666 52.2719 172.6807 -65.8912 -59.9512 60.4576 -178.1143 172.9631 -66.6281 54.7999 -56.0272 -177.0074 62.2458 -169.4909 69.5289 -51.2179 64.1743 -56.8059 -177.5527 71.664 -167.8047 -47.7411 -174.3504 -53.8191 66.2445 -47.6619 72.8695 -167.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 80715 LenC2= 14308 LenP2D= 43384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.91D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00137 0.00200 0.00268 0.00350 0.00381 0.00407 0.00467 0.00531 0.00585 0.00656 0.00780 0.00902 0.01557 0.01916 0.01945 0.02721 0.03504 0.03913 0.04021 0.04066 0.04104 0.04305 0.04769 0.04958 0.05011 0.05115 0.05342 0.05490 0.05521 0.05686 0.05715 0.05742 0.05754 0.05773 0.05790 0.05883 0.06080 0.07403 0.07711 0.07898 0.08927 0.08965 0.09395 0.10176 0.10208 0.10574 0.10622 0.12625 0.12982 0.13310 0.14773 0.15210 0.15574 0.15696 0.15867 0.15897 0.15961 0.15977 0.16001 0.16001 0.16017 0.16024 0.16040 0.16054 0.16065 0.16101 0.16175 0.16465 0.16626 0.17457 0.17722 0.18282 0.18608 0.19006 0.19681 0.20193 0.21610 0.22144 0.22608 0.24680 0.24917 0.25020 0.25321 0.25691 0.26283 0.26951 0.28047 0.29330 0.30014 0.30511 0.30701 0.31072 0.31186 0.31506 0.31738 0.31792 0.31897 0.32086 0.32253 0.32751 0.32912 0.33289 0.33593 0.33688 0.33701 0.33775 0.33872 0.33916 0.33947 0.34128 0.34162 0.34181 0.34220 0.34236 0.34283 0.34302 0.34317 0.34327 0.34425 0.34809 0.35529 0.36750 0.38052 0.38921 0.40580 0.43942 0.47297 0.49032 0.63189 0.91731 0.99508 RFO step: Lambda=-9.11285158D-08. 1 2 3 0.00250534 0.00000223 0.00000000 0.00000128 0.00000007 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.24647 3.28634 3.01725 3.60129 2.85349 2.84817 2.64138 2.80414 2.36422 2.64475 2.80207 2.36968 2.93118 2.87419 2.09044 2.91517 2.09037 2.08999 2.86310 2.09083 2.08395 2.89494 2.89621 2.09569 2.89322 2.90019 2.09496 2.08660 2.08968 2.08456 2.08619 2.09046 2.08421 2.08481 2.08921 2.08685 2.08560 2.09012 2.08806 2.08380 2.08385 2.07631 2.07687 2.08452 2.08469 1.77076 2.05242 1.78821 1.99042 1.85080 1.98405 2.09013 2.08650 2.01453 2.01711 1.95567 1.95898 1.76557 2.00557 1.89372 1.86472 2.02501 1.88122 1.87982 1.91634 1.89992 1.85386 1.93893 1.92046 1.95516 1.89288 1.91175 1.84129 2.14516 1.91216 2.22554 1.85648 1.86971 1.89089 1.99432 1.92142 1.92640 1.82546 1.90914 1.88872 1.99489 1.93033 1.91103 1.92345 1.92131 1.93382 1.89258 1.89633 1.89551 1.92148 1.92353 1.92682 1.89450 1.89598 1.90091 1.92430 1.92300 1.92559 1.90114 1.89554 1.89365 1.92649 1.92185 1.92429 1.88962 1.91022 1.89066 2.13902 1.92924 2.21478 1.92432 1.91774 1.82914 1.90840 1.94201 1.94117 1.82839 1.92563 1.92582 1.94028 1.94002 1.90310 -1.10538 1.07801 -3.01623 2.56396 0.33968 -1.85704 -1.19929 1.08784 3.06983 -3.04887 -0.76174 1.22025 1.03372 -2.96234 -0.98035 -2.21246 1.93101 -0.14725 2.65569 -1.48345 0.59740 0.06639 -3.10072 -1.02386 1.08079 -3.11531 -0.02229 3.10255 -3.13503 1.05852 -1.04559 1.19680 -0.95933 -2.95292 -1.06641 3.06065 1.06706 3.13132 0.97519 -1.01840 1.60509 -1.56351 -2.41652 0.69807 -0.31502 2.79957 2.97800 0.88154 -1.16083 -1.16746 3.01927 0.97689 0.85518 -1.24127 2.99954 2.88379 -0.27546 -1.28665 1.83729 0.71462 -2.44463 -1.01917 -3.10593 1.08025 1.03988 -1.04688 3.13930 -3.06416 1.13227 -0.96474 1.02102 3.11031 -1.07220 -1.03046 1.05883 -3.12368 3.07622 -1.11768 0.98300 -1.00262 -3.10161 1.09106 -3.08994 1.09425 -0.99626 1.02703 -1.07196 3.12071 1.11992 -3.07792 -0.99266 -3.12359 -1.03824 1.04701 -0.94709 1.13826 -3.05967 0.00002 -0.00004 0.00006 0.00003 0.00000 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00007 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00005 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 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0.00032 0.00017 -0.00075 -0.00060 -0.00075 -0.00042 -0.00045 -0.00037 -0.00041 -0.00044 -0.00036 -0.00058 -0.00061 -0.00053 0.00103 0.00119 0.00106 0.00008 0.00006 0.00002 -0.00015 -0.00030 0.00252 0.00252 0.00243 -0.00015 -0.00042 0.00022 0.00026 0.00022 -0.00020 -0.00031 -0.00032 -0.00027 -0.00038 -0.00039 -0.00030 -0.00041 -0.00042 -0.00096 -0.00111 -0.00112 -0.00127 -0.00107 -0.00122 -0.00003 0.00007 -0.00001 0.00013 0.00022 0.00014 0.00005 0.00014 0.00007 0.00009 -0.00019 0.00000 -0.00028 0.00001 -0.00027 -0.00060 -0.00064 -0.00053 -0.00069 -0.00073 -0.00063 -0.00085 -0.00089 -0.00078 -0.00074 -0.00081 -0.00081 -0.00067 -0.00074 -0.00074 -0.00047 -0.00053 -0.00053 0.00048 0.00053 0.00057 0.00057 0.00061 0.00066 0.00039 0.00044 0.00048 0.00074 0.00068 0.00056 0.00062 0.00056 0.00043 0.00085 0.00079 0.00067 -0.00004 -0.00006 0.00018 0.00024 -0.00012 -0.00001 -0.00013 0.00001 0.00001 -0.00003 0.00001 0.00007 -0.00007 0.00004 -0.00006 0.00004 -0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00004 0.00009 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00008 -0.00007 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00032 -0.00015 0.00050 0.00001 0.00012 0.00002 0.00011 -0.00004 -0.00040 0.00000 0.00003 0.00021 0.00006 0.00010 0.00020 -0.00002 0.00004 -0.00009 -0.00016 0.00002 -0.00006 -0.00011 0.00012 0.00003 -0.00005 0.00007 0.00016 0.00001 -0.00016 0.00035 -0.00007 0.00007 -0.00012 -0.00011 -0.00008 0.00004 0.00006 -0.00009 0.00003 0.00003 -0.00007 0.00014 -0.00007 -0.00007 0.00004 0.00000 -0.00005 -0.00011 0.00001 0.00015 -0.00004 -0.00006 0.00005 0.00003 -0.00005 0.00006 -0.00002 -0.00006 0.00004 -0.00001 0.00004 -0.00008 -0.00001 -0.00002 0.00008 0.00001 0.00002 -0.00003 0.00010 -0.00012 0.00004 0.00005 0.00008 -0.00016 0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00003 0.00089 0.00070 0.00045 -0.00158 -0.00149 -0.00177 -0.00094 -0.00100 -0.00087 -0.00099 -0.00105 -0.00092 -0.00118 -0.00123 -0.00110 0.00136 0.00134 0.00144 0.00048 0.00057 0.00047 -0.00006 0.00010 0.00444 0.00449 0.00427 -0.00025 -0.00013 0.00044 0.00046 0.00043 -0.00016 -0.00018 -0.00021 0.00002 0.00000 -0.00003 -0.00030 -0.00031 -0.00034 -0.00197 -0.00178 -0.00234 -0.00216 -0.00205 -0.00187 -0.00068 -0.00060 -0.00070 -0.00062 -0.00055 -0.00064 -0.00074 -0.00066 -0.00076 0.00007 0.00020 -0.00008 0.00005 -0.00001 0.00012 -0.00186 -0.00196 -0.00181 -0.00178 -0.00188 -0.00173 -0.00208 -0.00217 -0.00202 -0.00163 -0.00174 -0.00158 -0.00195 -0.00206 -0.00189 -0.00164 -0.00175 -0.00159 0.00064 0.00068 0.00062 0.00053 0.00057 0.00051 0.00057 0.00061 0.00055 0.00209 0.00209 0.00217 0.00219 0.00220 0.00228 0.00220 0.00220 0.00228 3.24643 3.28628 3.01742 3.60153 2.85338 2.84816 2.64125 2.80414 2.36423 2.64472 2.80208 2.36975 2.93111 2.87423 2.09037 2.91521 2.09037 2.08999 2.86314 2.09079 2.08393 2.89492 2.89620 2.09570 2.89326 2.90028 2.09494 2.08661 2.08967 2.08459 2.08621 2.09046 2.08421 2.08484 2.08920 2.08686 2.08569 2.09006 2.08808 2.08380 2.08388 2.07631 2.07687 2.08453 2.08471 1.77077 2.05242 1.78789 1.99026 1.85130 1.98406 2.09024 2.08652 2.01464 2.01707 1.95527 1.95898 1.76560 2.00578 1.89378 1.86482 2.02521 1.88120 1.87986 1.91625 1.89976 1.85388 1.93887 1.92036 1.95528 1.89291 1.91170 1.84136 2.14531 1.91217 2.22538 1.85683 1.86964 1.89096 1.99421 1.92131 1.92632 1.82550 1.90921 1.88863 1.99492 1.93036 1.91096 1.92359 1.92124 1.93376 1.89262 1.89633 1.89546 1.92137 1.92354 1.92697 1.89446 1.89592 1.90097 1.92432 1.92295 1.92565 1.90112 1.89547 1.89370 1.92649 1.92189 1.92421 1.88961 1.91020 1.89074 2.13903 1.92926 2.21475 1.92443 1.91762 1.82918 1.90845 1.94209 1.94102 1.82840 1.92561 1.92585 1.94026 1.94000 1.90312 -1.10448 1.07871 -3.01578 2.56238 0.33820 -1.85881 -1.20023 1.08684 3.06896 -3.04986 -0.76279 1.21933 1.03254 -2.96357 -0.98145 -2.21111 1.93234 -0.14581 2.65617 -1.48288 0.59787 0.06632 -3.10062 -1.01942 1.08528 -3.11104 -0.02254 3.10242 -3.13459 1.05898 -1.04516 1.19664 -0.95950 -2.95313 -1.06639 3.06066 1.06703 3.13102 0.97488 -1.01874 1.60313 -1.56529 -2.41886 0.69591 -0.31707 2.79770 2.97732 0.88094 -1.16153 -1.16808 3.01872 0.97625 0.85444 -1.24194 2.99878 2.88386 -0.27526 -1.28672 1.83734 0.71461 -2.44451 -1.02103 -3.10789 1.07844 1.03809 -1.04876 3.13757 -3.06623 1.13010 -0.96676 1.01939 3.10857 -1.07377 -1.03241 1.05677 -3.12557 3.07458 -1.11943 0.98141 -1.00198 -3.10093 1.09168 -3.08941 1.09482 -0.99575 1.02760 -1.07135 3.12126 1.12201 -3.07582 -0.99049 -3.12140 -1.03604 1.04929 -0.94489 1.14047 -3.05739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.009155 0.002505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.800985e-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 1 1 1 1 2 3 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 2 3 4 9 13 14 12 20 12 19 21 19 10 12 22 11 23 24 19 25 26 15 16 27 17 18 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.718 1.7391 1.5967 1.9057 1.51 1.5072 1.3978 1.4839 1.2511 1.3995 1.4828 1.254 1.5511 1.521 1.1062 1.5426 1.1062 1.106 1.5151 1.1064 1.1028 1.5319 1.5326 1.109 1.531 1.5347 1.1086 1.1042 1.1058 1.1031 1.104 1.1062 1.1029 1.1032 1.1056 1.1043 1.1037 1.106 1.105 1.1027 1.1027 1.0987 1.099 1.1031 1.1032 -DE/DX = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 2 3 3 4 1 1 12 19 1 1 1 10 10 12 9 9 9 11 11 23 10 10 10 19 19 25 5 5 6 2 2 2 15 15 16 3 3 3 17 17 18 13 13 13 29 29 30 13 13 13 32 32 33 14 14 14 35 35 36 14 14 14 38 38 39 7 7 8 5 5 5 41 41 42 7 7 7 44 44 45 1 1 1 1 1 1 2 3 5 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 4 9 4 9 9 13 14 20 21 10 12 22 12 22 22 11 23 24 23 24 24 19 25 26 25 26 26 6 9 9 15 16 27 16 27 27 17 18 28 18 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 8 11 11 41 42 43 42 43 43 44 45 46 45 46 46 101.457 117.5952 102.4568 114.0424 106.043 113.6777 119.7554 119.5475 115.4238 115.5719 112.0515 112.2415 101.1598 114.9104 108.5021 106.8403 116.0244 107.7858 107.7058 109.7981 108.8575 106.2182 111.0926 110.0344 112.0222 108.4543 109.5354 105.4979 122.9084 109.5588 127.5142 106.3684 107.1266 108.3401 114.2663 110.0894 110.3747 104.5911 109.3859 108.2156 114.2988 110.6 109.4938 110.2055 110.0832 110.7999 108.4367 108.6515 108.6048 110.0927 110.2102 110.3986 108.5466 108.6319 108.9143 110.2541 110.1799 110.3279 108.9272 108.6063 108.4983 110.38 110.1137 110.2537 108.2672 109.4477 108.3268 122.5568 110.5375 126.8978 110.2556 109.8784 104.8021 109.3431 111.2688 111.221 104.759 110.3303 110.3416 111.1698 111.1551 109.0394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 9 2 4 9 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 20 20 12 12 12 21 21 19 19 19 1 1 1 12 12 12 22 22 22 1 1 10 10 22 22 9 9 9 23 23 23 24 24 24 10 10 25 25 26 26 2 2 2 16 16 16 27 27 27 2 2 2 15 15 15 27 27 27 3 3 3 18 18 18 28 28 28 3 3 3 17 17 17 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 3 3 3 9 9 9 9 9 9 9 9 9 13 13 13 14 14 14 12 12 20 20 20 19 19 21 21 21 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 13 13 13 14 14 14 10 12 22 10 12 22 10 12 22 15 16 27 17 18 28 6 9 41 42 43 8 11 44 45 46 11 23 24 11 23 24 11 23 24 5 6 5 6 5 6 19 25 26 19 25 26 19 25 26 7 8 7 8 7 8 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -63.3334 61.7653 -172.8175 146.904 19.4623 -106.4004 -68.7142 62.3288 175.8882 -174.6874 -43.6443 69.9151 59.2277 -169.7293 -56.1699 -126.7647 110.6385 -8.4368 152.1597 -84.9955 34.2283 3.8038 -177.6581 -58.6629 61.9248 -178.494 -1.2774 177.7627 -179.6238 60.6487 -59.908 68.5715 -54.9653 -169.1898 -61.1008 175.3624 61.1379 179.4113 55.8745 -58.35 91.965 -89.5823 -138.4561 39.9966 -18.0492 160.4035 170.6266 50.5085 -66.5108 -66.8907 172.9912 55.9719 48.9984 -71.1197 171.861 165.229 -15.7826 -73.7194 105.2689 40.9447 -140.0669 -58.3941 -177.9566 61.8937 59.5805 -59.9819 179.8684 -175.5632 64.8744 -55.2753 58.5003 178.2078 -61.4324 -59.0408 60.6667 -178.9736 176.2543 -64.0382 56.3216 -57.4459 -177.7092 62.5132 -177.0405 62.6961 -57.0814 58.8446 -61.4188 178.8037 64.1666 -176.3516 -56.8755 -178.9684 -59.4866 59.9895 -54.2641 65.2177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.1086609999998 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2.852951 3.276638 3.184893 4.233432 1.397759 1.251094 5.477917 5.020839 1.520955 2.589718 3.194532 0.000000 2.793997 1.510004 3.244972 3.500055 5.524309 4.740640 5.839565 6.824564 4.278702 4.821730 4.454843 4.658089 0.000000 2.807328 4.028099 1.507188 3.170906 4.056213 5.324467 8.408067 8.157984 3.934925 5.309849 6.164328 4.356923 4.376051 0.000000 3.849341 2.435310 4.679532 4.225515 6.704854 5.563342 5.287600 6.674717 5.142180 5.253483 4.535547 5.646227 1.531936 5.773831 0.000000 3.718581 2.447859 3.554276 4.743629 5.605412 4.768013 6.697740 7.767546 4.974362 5.727866 5.307906 4.894739 1.532608 4.721630 2.574015 0.000000 4.001691 5.065758 2.403805 4.630726 3.998163 5.617943 9.427568 9.100939 4.718506 6.228055 7.108482 4.704088 5.422560 1.531024 6.914322 5.387615 0.000000 3.501949 4.413465 2.482445 3.439475 5.503621 6.471195 9.000203 9.001713 5.060199 6.266769 6.945697 5.618907 4.264355 1.534713 5.547953 4.670209 2.575489 0.000000 4.855340 4.533016 6.399110 5.285307 5.792452 4.307944 1.399539 1.253979 3.936147 2.521399 1.515086 4.509071 5.737037 7.577003 5.517627 6.645445 8.553956 8.327363 0.000000 4.772214 5.241821 4.211350 6.156949 1.483886 2.731089 7.699482 7.146727 3.763012 4.928322 5.552873 2.436500 6.340865 5.000844 7.553015 6.080785 4.551100 6.415096 6.760624 0.000000 7.028516 6.366584 8.596547 7.326191 8.130225 6.369435 1.482790 2.728982 6.339224 4.949803 3.768956 6.807220 7.255898 9.821151 6.571168 8.123964 10.854466 10.407452 2.439034 8.961030 0.000000 2.381496 3.718309 3.080197 3.028578 2.353114 3.295849 5.881366 4.913949 1.106212 2.172254 3.547053 2.124116 5.069712 3.701795 6.014435 5.780100 4.408354 4.952257 4.688964 3.831748 7.121340 0.000000 2.979363 3.692956 4.552526 2.989002 4.435988 4.126729 4.000914 3.015885 2.162824 1.106178 2.181588 3.508260 5.015939 5.356942 5.335879 6.138388 6.449815 6.163603 2.826788 5.803060 5.094626 2.447037 0.000000 3.828991 4.384215 5.070594 4.388678 3.725062 3.262050 4.033402 2.592578 2.161621 1.105975 2.169287 2.828631 5.870952 6.006793 6.313062 6.674303 6.765705 7.101416 2.670588 4.878347 5.039350 2.462027 1.769235 0.000000 3.767603 3.202070 4.957688 4.798911 4.198546 2.313315 2.756829 3.084871 2.819946 2.184799 1.106418 2.818743 4.517311 6.320673 4.714829 5.060081 7.078110 7.187674 2.140307 4.971371 4.112804 3.832538 3.095890 2.581923 0.000000 3.126848 2.455631 4.667821 3.718007 5.000553 3.580634 2.525849 3.261351 2.967191 2.207177 1.102778 3.663060 3.589947 5.924842 3.488286 4.592082 6.999361 6.484413 2.151512 6.044360 3.974657 3.937654 2.523930 3.100276 1.758501 0.000000 2.753029 2.136308 3.002350 3.075640 5.786762 5.416327 6.603044 7.387142 4.536291 5.203785 5.103135 5.100729 1.108992 3.802900 2.178024 2.182256 4.977427 3.391206 6.389154 6.699512 8.000562 5.131023 5.220491 6.272353 5.309393 4.255106 0.000000 2.848625 4.382897 2.131953 2.844493 4.065830 5.507588 8.304932 7.788557 3.711311 4.979408 6.044609 4.395230 4.945367 1.108603 6.217612 5.526026 2.183436 2.172524 7.355204 5.201621 9.653399 3.217233 4.874588 5.592364 6.341347 5.904157 4.370852 0.000000 4.276245 2.658838 5.178288 4.874868 6.719000 5.229818 4.631370 6.264348 5.217800 5.165661 4.172839 5.543604 2.175894 6.433146 1.104180 2.833290 7.474859 6.398848 5.041753 7.459571 5.888648 6.204451 5.404291 6.145782 4.193650 3.177852 3.094197 6.869923 0.000000 4.757273 3.412856 5.369557 5.024972 7.630307 6.537713 6.225478 7.727574 6.178736 6.350681 5.631543 6.639200 2.175558 6.338321 1.105811 2.835180 7.442327 5.879061 6.563355 8.411774 7.432753 7.014105 6.397339 7.415432 5.779743 4.577426 2.549650 6.871488 1.792858 0.000000 3.780922 2.696932 4.905401 3.779118 6.916991 5.881851 4.954892 6.223209 5.054785 4.957884 4.316665 5.828391 2.182623 5.882467 1.103104 3.523865 7.174332 5.636762 5.147773 7.929113 6.165575 5.850916 4.829079 6.033166 4.748437 3.224772 2.497125 6.144547 1.793078 1.793879 0.000000 4.160174 2.673409 4.165047 5.344777 5.597863 4.356008 6.229946 7.449347 5.053967 5.664474 5.025136 4.760959 2.174884 5.486488 2.827476 1.103964 6.054872 5.636565 6.287676 5.927313 7.623031 5.977635 6.221750 6.531215 4.592196 4.390118 3.096355 6.238675 2.638729 3.188792 3.832598 0.000000 4.646898 3.423690 4.386965 5.477763 6.652535 5.856802 7.500705 8.720205 6.035058 6.761300 6.292302 5.993334 2.178078 5.359486 2.842782 1.106224 5.996038 5.024174 7.568242 7.075412 8.880865 6.806230 7.100764 7.735789 6.077517 5.494212 2.550994 6.226692 3.206566 2.656006 3.845412 1.794256 0.000000 3.539801 2.702213 2.888439 4.695700 4.980884 4.532530 7.273960 8.071220 4.746009 5.761580 5.594863 4.518970 2.177990 3.986912 3.520134 1.102915 4.437056 4.076604 7.033139 5.365072 8.737248 5.421750 6.220749 6.640928 5.298243 5.032679 2.502387 4.894761 3.831113 3.840592 4.346494 1.792529 1.797536 0.000000 4.054325 5.164490 2.613467 4.871526 3.145151 5.028493 9.168953 8.674318 4.304659 5.840908 6.798297 4.083813 5.781785 2.174999 7.259778 5.726100 1.103233 3.520472 8.210634 3.611758 10.566862 3.918226 6.180542 6.225916 6.689625 6.856719 5.510296 2.518048 7.688879 7.902683 7.517650 6.225386 6.469553 4.772706 0.000000 4.881991 6.053936 3.388611 5.254807 4.877815 6.654787 10.381506 9.945611 5.600891 7.075521 8.054194 5.682542 6.344992 2.175803 7.810076 6.358360 1.105561 2.858903 9.465093 5.404446 11.788793 5.141666 7.195726 7.572937 8.088596 7.949121 5.778814 2.534695 8.442065 8.285652 8.009223 7.087290 6.881257 5.418004 1.797399 0.000000 4.392129 5.114466 2.658865 5.190764 4.401308 5.741996 9.688977 9.591218 5.236493 6.751346 7.439625 5.022341 5.255145 2.176749 6.780282 4.930648 1.104314 2.817369 8.931973 4.703096 11.149066 5.123964 7.067133 7.344574 7.292565 7.253872 4.867848 3.099934 7.314605 7.201165 7.197217 5.596929 5.427730 3.895605 1.792783 1.793458 0.000000 3.211150 4.084395 2.768204 2.750122 5.848579 6.569208 8.448987 8.516613 4.933907 5.927817 6.539914 5.736255 3.876734 2.180161 4.960771 4.612518 3.521644 1.103654 7.835434 6.914569 9.811478 4.895366 5.675649 6.839523 6.921439 5.979743 2.894309 2.477713 5.888768 5.293681 4.879866 5.592648 4.951515 4.263549 4.341623 3.849584 3.829921 0.000000 4.480077 5.502541 3.446898 4.224415 6.226805 7.423500 9.999500 9.879033 5.922659 7.135721 7.924799 6.499985 5.342997 2.178563 6.579683 5.721909 2.833992 1.106045 9.276008 7.104371 11.384502 5.657546 6.960083 7.912368 8.202820 7.498629 4.421457 2.546007 7.466717 6.850240 6.615738 6.705110 5.995875 5.094338 3.847775 2.671666 3.163611 1.790709 0.000000 3.899211 4.414267 2.707306 4.112288 5.806605 6.561287 9.222269 9.457023 5.521505 6.753239 7.241239 5.874027 3.980408 2.179532 5.306978 4.079989 2.839571 1.104955 8.670448 6.536713 10.662440 5.583673 6.768751 7.628423 7.360885 6.706527 3.148816 3.091490 6.143905 5.494970 5.590695 5.093716 4.272551 3.438003 3.827381 3.237804 2.632992 1.803060 1.792435 0.000000 5.412143 5.738199 5.112054 6.801647 2.133274 2.672045 7.475303 6.852135 4.127172 5.009997 5.512202 2.717583 6.925686 6.000743 8.001986 6.681803 5.638572 7.412256 6.550075 1.102700 8.633708 4.279599 5.976470 4.770617 4.824117 6.149619 7.404429 6.134225 7.770644 8.905673 8.363700 6.370340 7.703216 6.082209 4.691882 6.487735 5.794871 7.836203 8.137029 7.540999 0.000000 4.764671 4.954481 4.018519 6.258760 2.128547 2.757450 7.805085 7.576402 4.109094 5.324604 5.725130 2.735524 5.865685 4.927551 7.111985 5.372304 4.429886 6.202983 7.021652 1.102728 9.126356 4.375409 6.218865 5.454052 5.050397 6.059645 6.276884 5.354292 7.002522 7.884160 7.625319 5.178722 6.306527 4.615991 3.651130 5.365710 4.324974 6.748123 6.950209 6.139950 1.799300 0.000000 5.372353 6.056049 4.597358 6.631763 2.059663 3.795394 8.684015 7.974466 4.443154 5.684270 6.478378 3.315842 7.098846 5.077796 8.393534 6.832262 4.362641 6.534797 7.675590 1.098736 9.933242 4.262216 6.460147 5.581373 5.981304 6.969863 7.328282 5.222533 8.389485 9.222268 8.745159 6.788796 7.779584 6.011468 3.317869 5.045706 4.585360 7.149270 7.076080 6.709497 1.817183 1.816687 0.000000 7.574700 6.701749 9.107747 7.892428 8.844393 6.943824 2.058362 3.794745 7.072080 5.774334 4.452754 7.481519 7.404918 10.378632 6.541643 8.207128 11.428778 10.862038 3.317933 9.616247 1.099034 7.929055 5.934262 5.975069 4.693808 4.455837 8.201152 10.297088 5.773688 7.288610 6.193634 7.651442 8.863541 8.924865 11.200434 12.390266 11.640725 10.242790 11.868177 11.029212 9.303839 9.674808 10.628017 0.000000 7.218052 6.741138 8.871443 7.284196 8.523060 6.974893 2.133540 2.711831 6.570300 5.093660 4.139027 7.242723 7.631459 9.986751 6.924372 8.652418 11.102532 10.529104 2.735894 9.479308 1.103079 7.238957 5.009603 5.168607 4.713642 4.315663 8.258874 9.715905 6.379749 7.780502 6.356462 8.267086 9.400827 9.254646 10.845159 11.977467 11.481453 9.859717 11.452784 10.874779 9.203132 9.718599 10.397640 1.816667 0.000000 7.526192 6.935803 9.025438 7.945136 8.156761 6.379122 2.133752 2.717625 6.586053 5.196581 4.111956 6.890426 7.940797 10.269291 7.387094 8.703006 11.198103 10.985160 2.730745 8.878641 1.103170 7.328351 5.474620 5.064436 4.280746 4.558418 8.722510 10.082467 6.658208 8.286848 7.059884 8.129582 9.518855 9.238704 10.808344 12.141340 11.505649 10.464464 11.960044 11.251682 8.424329 9.108168 9.840804 1.816583 1.796582 0.000000 0.3550144 0.1699095 0.1421241 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= 254 254 255 255 255 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 80715 LenC2= 14124 LenP2D= 42330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.23D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 255 255 256 256 256 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1376.08276048471 -1376.30860415810 -0.225843673391 -1376.47187174375 -0.163267585645 -1375.26410520925 1.207766534498 -1376.70689332159 -1.442788112343 -1376.78710811877 -0.080214797174 -1376.80131860240 -0.014210483633 -1376.80262168299 -0.001303080588 -1376.80268160661 -0.000059923620 -1376.80269713122 -0.000015524607 -1376.80275093849 -0.000053807276 -1376.80275133305 -0.000000394556 -1376.80275147563 -0.000000142577 -1376.80275170416 -0.000000228537 -1376.80275174675 -0.000000042584 -1376.80275174769 -0.000000000946 -1376.80275174790 -0.000000000202 -1376.80275174795 -0.000000000059 -1376.80275174795 0.000000000006 -1376.80275175 19 1.372523713904e+03 -7.497978247504e+03 2.617651013620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02252976e+00 2.38562037e-02 -7.13017932e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 15 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040981461 -0.065393128 -0.059315190 -0.015281286 0.013871009 -0.015554939 0.021166001 -0.004147835 -0.017707608 0.020494080 0.040236311 0.115349141 0.003351751 -0.003730301 0.017031587 -0.026778605 0.018586818 -0.059416420 0.010288403 0.014815936 -0.009231995 -0.033057328 -0.050453546 0.035308991 -0.001084141 0.003088993 0.018997777 -0.013298836 -0.005626921 0.007654380 0.007787212 0.007270180 -0.009252898 0.023628024 -0.021256138 0.045200555 -0.005180221 0.012513963 -0.008038858 0.015929694 -0.005024873 -0.003471423 -0.004754175 0.007488816 0.000966286 0.009709873 -0.001817915 -0.006946063 0.001405063 -0.009805209 0.002827256 0.007177521 0.004190811 0.002000415 0.031002108 0.038701082 -0.027487462 0.001962258 -0.005881314 0.000282325 -0.002290907 0.005326863 -0.001818618 -0.000311868 0.011544838 -0.014080341 0.003128953 -0.000924749 -0.003393951 0.002999075 0.004298146 -0.001698106 -0.004336162 0.000736811 0.009068016 -0.006731003 -0.011604282 0.002473511 -0.001950285 -0.001828961 -0.003339485 -0.000976510 -0.000142386 -0.007175836 0.001359739 -0.002481766 -0.003527606 0.002729366 0.006360545 -0.000759546 -0.000950564 -0.000116908 0.004654622 -0.004757992 0.000146773 -0.000984091 0.001338513 0.007991029 0.000098606 0.000128116 0.000176444 0.002482354 -0.000824529 0.001246105 0.003118266 0.006504268 -0.001081739 0.004014472 0.002250325 0.002854146 -0.005118090 -0.001771454 0.004320764 0.002865770 0.005651924 -0.002132710 0.003066882 -0.001016615 -0.003083244 -0.003737765 -0.001902469 -0.002249342 -0.004484725 0.003670384 -0.000291988 -0.006068065 0.002987215 -0.004742591 -0.004181159 -0.006727573 0.001992024 -0.001340329 -0.004807215 -0.000885205 0.003306326 -0.006878666 -0.003055354 -0.002636967 0.115349141 0.018259810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1376.84746146609 -1376.84749501047 -0.000033544380 -1376.84749310235 0.000001908124 -1376.84749518762 -0.000002085271 -1376.84749523323 -0.000000045616 -1376.84749523931 -0.000000006075 -1376.84749523979 -0.000000000484 -1376.84749523978 0.000000000010 -1376.84749523980 -0.000000000020 -1376.84749524 9 1.370861533094e+03 -7.358229679414e+03 2.549059482809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 -76.490605 -18.817987 -18.799451 -18.786384 -18.784502 -18.772273 -18.753438 -18.740291 -10.042817 -10.020733 -9.966346 -9.966237 -9.956851 -9.952371 -9.944359 -9.916297 -9.900983 -9.892303 -9.888831 -9.888830 -9.886704 -6.461267 -4.678279 -4.677901 -4.675646 -1.019000 -0.999768 -0.959394 -0.941313 -0.921951 -0.921344 -0.871568 -0.755812 -0.717747 -0.707335 -0.699403 -0.664422 -0.638014 -0.627753 -0.624614 -0.584668 -0.564735 -0.534917 -0.518930 -0.500679 -0.494822 -0.474168 -0.467854 -0.448436 -0.439659 -0.425578 -0.422808 -0.413083 -0.407747 -0.403490 -0.402079 -0.396503 -0.389167 -0.384869 -0.383155 -0.377640 -0.369986 -0.353399 -0.351785 -0.348049 -0.345905 -0.343712 -0.340628 -0.337669 -0.329544 -0.323450 -0.317392 -0.316001 -0.315293 -0.310354 -0.299694 -0.296472 -0.289677 -0.281548 -0.267879 -0.257291 -0.250420 -0.244276 -0.240706 -0.232919 -0.230514 -0.220148 -0.071570 -0.036732 -0.026397 0.004506 0.033130 0.042184 0.048689 0.058688 0.079099 0.081303 0.087566 0.097497 0.100270 0.102859 0.104054 0.110183 0.118298 0.118965 0.124526 0.129268 0.135997 0.143408 0.144431 0.151934 0.157041 0.158503 0.160632 0.164065 0.165309 0.171282 0.175792 0.176272 0.179749 0.183971 0.188044 0.190589 0.194883 0.195315 0.200286 0.209097 0.210251 0.213355 0.221442 0.225212 0.228488 0.235070 0.238831 0.248041 0.257829 0.265404 0.270252 0.273664 0.277062 0.280284 0.288683 0.297168 0.304146 0.306237 0.318648 0.322108 0.324283 0.330630 0.342197 0.345864 0.348560 0.353873 0.361719 0.369510 0.371374 0.379042 0.395455 0.395874 0.401284 0.408828 0.420358 0.429114 0.431333 0.445655 0.451491 0.465904 0.473126 0.497518 0.498985 0.514660 0.533158 0.552272 0.568385 0.589838 0.602769 0.631247 0.645338 0.658968 0.676005 0.692329 0.702900 0.725508 0.745033 0.756143 0.772006 0.787397 0.799499 0.812187 0.815875 0.825241 0.832553 0.843232 0.845804 0.860327 0.861685 0.879279 0.885476 0.910958 0.915721 0.921016 0.931582 0.959821 0.969193 0.978361 0.997631 1.001292 1.016209 1.025401 1.034181 1.037495 1.043160 1.049425 1.052744 1.070161 1.082335 1.084978 1.089187 1.100493 1.113070 1.121259 1.129554 1.139193 1.146281 1.150255 1.153311 1.203323 1.206737 1.236955 1.245553 1.279982 1.287831 1.309702 1.342369 1.375926 1.442638 1.526729 1.576325 1.645315 1.652639 1.725643 1.740247 1.773815 4.734021 4.763474 4.827896 6.330910 22.390464 22.434218 22.465240 22.470369 22.498467 22.510421 22.579810 22.622428 22.629532 22.631299 22.634828 22.649755 22.686336 41.457982 41.476538 41.506589 41.513952 41.541708 41.549854 41.558172 166.705797 106.132809 29.115901 29.116070 29.117443 29.117833 29.116749 29.117196 29.118942 15.957003 15.957357 15.961625 15.961814 15.958445 15.954731 15.958577 15.957806 15.954714 15.956139 15.956220 15.956263 15.956289 15.607087 14.672457 14.670868 14.674903 2.488507 2.489034 2.478054 2.824921 2.822162 2.626708 2.812057 1.503705 1.554997 1.578405 1.579954 1.640536 1.647073 1.365230 1.365798 1.775058 1.753737 1.553789 1.718050 1.729323 1.712262 1.462827 1.413092 1.375114 1.373402 1.243123 1.751099 1.485503 1.163706 1.732751 1.263175 1.699374 1.444427 1.350877 1.483491 1.445259 1.435493 1.453266 1.474722 1.144465 1.420709 1.135982 1.387213 1.477254 1.499176 1.504019 1.275086 1.821173 1.491094 1.531826 1.434393 2.127820 1.789636 1.958879 2.268828 2.144119 2.308897 2.211905 2.327202 2.332266 2.309744 2.433777 2.556733 2.270583 3.001725 2.491945 2.095162 2.052454 1.999390 2.085736 1.552184 1.469123 1.772884 1.215834 1.282654 1.383916 1.482052 1.144560 1.462362 1.129675 1.299465 1.236853 1.563204 1.430559 1.558421 1.450450 1.342678 1.292682 1.263538 1.057622 1.144661 1.218507 1.152263 1.346688 1.112709 1.144023 1.331775 1.232231 1.526886 1.474016 1.314668 1.590137 1.422809 1.541453 1.779771 1.424840 1.518026 1.324127 1.511649 1.497046 1.650280 1.624562 1.495017 1.514655 1.474199 1.645640 1.579356 1.682884 1.617024 1.864336 1.592208 1.680379 1.236377 1.589330 1.922334 1.792271 1.774268 1.661477 1.785756 1.644237 1.968155 2.071470 2.188570 2.116270 1.881419 2.006729 1.790845 2.332025 2.505753 2.220136 2.300037 2.233847 2.277146 2.773171 1.959085 3.297478 2.083307 2.325093 1.967218 2.540434 2.400442 2.339307 2.593825 2.407319 2.434134 2.556727 2.618084 2.536748 2.544459 2.623136 2.750758 2.597013 2.555601 2.733635 2.703231 2.727288 2.796956 2.869981 2.786586 2.785073 2.883883 2.930187 2.756505 2.962601 2.879738 2.923877 2.942318 2.976957 3.082348 3.052774 2.938391 2.784109 2.987356 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74230 1.22722 0.95540 1.02492 1.04357 0.30541 1.82791 1.83024 1.82995 0.16595 0.16550 0.16483 0.53621 0.56248 0.56597 0.32051 0.34870 0.14472 1.13245 0.85935 0.93638 0.97371 1.18976 1.05330 1.15116 0.47000 0.32429 0.44637 1.13246 0.85935 0.93622 0.97351 0.97734 1.28314 1.12843 0.30247 0.50976 0.43467 1.13271 0.85906 0.96217 1.01812 1.18718 1.15277 0.97277 0.49417 0.47301 0.36538 1.13243 0.85924 0.95484 0.89372 1.15889 1.11089 1.13790 0.35871 0.30561 0.35256 1.13254 0.85913 0.97816 0.85339 1.09955 1.17159 1.10346 0.36018 0.41131 0.25449 1.13243 0.85926 0.95404 0.89080 1.01776 1.16383 1.22860 0.21305 0.36529 0.44024 1.13253 0.85917 0.97600 0.85587 1.24417 1.09766 1.03535 0.37999 0.33847 0.32958 1.17428 0.81396 0.70170 0.82362 0.89202 0.87036 0.88779 0.12077 0.18430 0.16052 1.17427 0.81423 0.72062 0.64795 0.82336 0.92580 0.91237 0.00993 0.17652 0.16176 1.17418 0.81413 0.72158 0.67658 0.84000 0.93748 0.92821 0.05159 0.18559 0.17281 1.17464 0.81392 0.80247 0.25080 0.76442 0.77373 0.89394 0.09032 0.08493 0.03863 1.17455 0.81408 0.75351 0.52829 0.87501 0.71179 0.92067 0.07801 0.01275 0.06747 1.17455 0.81411 0.75299 0.52347 0.75995 0.90621 0.84254 0.02573 0.05103 0.09922 1.17424 0.81432 0.72817 0.68289 0.89375 0.88581 0.93550 0.16442 0.14993 0.23637 1.17424 0.81433 0.72862 0.67909 0.91980 0.92720 0.86838 0.21272 0.20525 0.13042 1.17424 0.81430 0.72720 0.68837 0.90124 0.90199 0.91114 0.17841 0.18731 0.19121 1.17425 0.81434 0.72822 0.68118 0.91558 0.87406 0.92600 0.20218 0.14488 0.21202 1.17469 0.81392 0.80726 0.26085 0.90788 0.76100 0.75024 0.04814 0.10058 0.13597 1.17437 0.81433 0.75198 0.67500 0.96055 0.89746 0.77163 0.19454 0.17080 0.09612 1.17437 0.81433 0.75137 0.67124 0.67890 0.97567 0.97466 0.06310 0.20313 0.19908 0.50287 0.16902 0.50920 0.23330 0.50775 0.24477 0.49864 0.20200 0.50413 0.21925 0.51792 0.26743 0.51626 0.26449 0.50753 0.26405 0.50774 0.28645 0.50908 0.25306 0.50770 0.26312 0.50780 0.29130 0.50825 0.24739 0.50905 0.25130 0.50775 0.28646 0.50848 0.27098 0.50715 0.23687 0.50772 0.28208 0.50817 0.27774 0.50925 0.24458 0.50938 0.24296 0.51304 0.25434 0.51329 0.25482 0.51007 0.24917 0.51010 0.25009 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 P O O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 1.238197 -0.536767 -0.537334 -0.617341 -0.264793 -0.223794 -0.265294 -0.248785 -0.629323 -0.366807 -0.502135 0.312188 0.063862 0.050198 -0.665406 -0.660044 -0.675413 -0.672711 0.239468 -0.506772 -0.505840 0.328111 0.257498 0.247482 0.299358 0.276621 0.214649 0.219256 0.228415 0.205811 0.237859 0.229173 0.200893 0.244366 0.239653 0.205798 0.220536 0.255984 0.210200 0.214091 0.246166 0.247658 0.232617 0.231893 0.240759 0.239801 0.00000 1.21663580e+00 -8.53855894e-02 -8.47133871e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0924 -0.2170 -2.1532 3.7744 -118.4133 -119.8872 -142.6475 -11.3544 2.2274 -1.1337 8.5694 7.0955 -15.6649 -11.3544 2.2274 -1.1337 -29.9021 -22.9919 -38.7908 24.9775 46.4695 -20.8638 18.3784 -18.3703 -38.6207 -8.7154 -5750.2746 -2536.7884 -1301.3492 -209.6660 176.7323 124.5264 45.9208 -84.3249 -45.7801 -1529.1470 -1318.0193 -627.3893 46.1305 -63.8624 3.4902 0 -1376.8474952 4.967E-9 2.116E-5 6.3711429,5.2753026,-11.6464454,-8.4417401,1.656011,-0.8428674 C01 [X(C13H25O7P1)] 1.2166358 -0.0853856 -0.8471339 @ 0.000068848 -0.000073279 -0.000050736 -0.000005970 0.000027276 0.000003435 -0.000074634 0.000017367 -0.000026104 -0.000005611 0.000037213 0.000045069 0.000017606 0.000046267 -0.000001561 -0.000024012 0.000010959 0.000016879 0.000000086 0.000002892 0.000022404 -0.000023311 -0.000048262 0.000050058 0.000003323 -0.000023069 0.000005948 0.000010132 0.000030281 -0.000001833 0.000001436 0.000000915 0.000003448 0.000011648 -0.000074324 -0.000010441 -0.000022878 -0.000030295 0.000000487 0.000081067 0.000011751 0.000045798 0.000020085 0.000010546 -0.000022743 -0.000006454 -0.000003801 0.000010134 -0.000011477 0.000015670 -0.000004136 0.000013211 0.000017847 -0.000018750 0.000015462 0.000050407 -0.000041190 -0.000015653 -0.000017743 0.000024978 0.000004091 0.000001385 -0.000011937 -0.000010697 0.000009821 0.000003556 -0.000002319 0.000005296 -0.000002157 -0.000004278 0.000001511 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AuxInfo=1/0/N:15,16,17,18,21,20,10,11,13,14,9,19,12,8,6,4,7,5,2,3,1/E:(1,2,3,4)(9,10)(19,20)/CRV:12.3,13.3,14.1,15.1,16.1,21.4/rA:46P4OOO1OO1OO1CCCC3CCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s1;s9;s10;s5s6s9;s2;s3;s13;s13;s14;s14;s7s8s11;s5;s7;s9;s10;s10;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000291962 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C13H25O7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.1086609999998 0 1 AuxInfo=1/0/N:15,16,17,18,21,20,10,11,13,14,9,19,12,8,6,4,7,5,2,3,1/E:(1,2,3,4)(9,10)(19,20)/CRV:12.3,13.3,14.1,15.1,16.1,21.4/rA:46P4OOO1OO1OO1CCCC3CCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s1;s9;s10;s5s6s9;s2;s3;s13;s13;s14;s14;s7s8s11;s5;s7;s9;s10;s10;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24567.inp" -scrdir="/scratch/" chk=000291962-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 000291962 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 31 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000053 0.078353 0.025473 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.507932e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2061.4611819988 268 616 268 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.1086609999998 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1.399539 1.253979 3.936147 2.521398 1.515086 4.509071 5.737038 7.577003 5.517627 6.645445 8.553957 8.327363 0.000000 4.772213 5.241821 4.211350 6.156949 1.483886 2.731089 7.699481 7.146726 3.763011 4.928322 5.552873 2.436499 6.340865 5.000843 7.553014 6.080785 4.551100 6.415096 6.760623 0.000000 7.028515 6.366583 8.596547 7.326191 8.130224 6.369434 1.482790 2.728982 6.339224 4.949802 3.768956 6.807220 7.255898 9.821151 6.571167 8.123964 10.854466 10.407452 2.439034 8.961030 0.000000 2.381496 3.718308 3.080198 3.028578 2.353114 3.295849 5.881365 4.913949 1.106212 2.172254 3.547052 2.124115 5.069712 3.701795 6.014434 5.780100 4.408355 4.952257 4.688964 3.831747 7.121340 0.000000 2.979364 3.692955 4.552526 2.989002 4.435988 4.126729 4.000914 3.015886 2.162824 1.106178 2.181588 3.508259 5.015939 5.356941 5.335879 6.138388 6.449815 6.163603 2.826788 5.803060 5.094626 2.447036 0.000000 3.828991 4.384215 5.070594 4.388678 3.725062 3.262050 4.033402 2.592578 2.161621 1.105975 2.169288 2.828630 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5.976470 4.770618 4.824117 6.149619 7.404429 6.134224 7.770644 8.905673 8.363700 6.370340 7.703216 6.082208 4.691882 6.487735 5.794871 7.836203 8.137029 7.540999 0.000000 4.764671 4.954481 4.018520 6.258761 2.128547 2.757450 7.805085 7.576402 4.109093 5.324604 5.725131 2.735524 5.865685 4.927551 7.111985 5.372304 4.429887 6.202984 7.021652 1.102729 9.126355 4.375409 6.218865 5.454052 5.050397 6.059645 6.276884 5.354292 7.002522 7.884161 7.625318 5.178722 6.306527 4.615990 3.651131 5.365711 4.324975 6.748124 6.950209 6.139951 1.799299 0.000000 5.372353 6.056049 4.597359 6.631763 2.059664 3.795394 8.684014 7.974466 4.443154 5.684270 6.478379 3.315842 7.098846 5.077797 8.393534 6.832262 4.362642 6.534797 7.675590 1.098736 9.933241 4.262217 6.460147 5.581373 5.981303 6.969863 7.328282 5.222533 8.389485 9.222268 8.745159 6.788796 7.779585 6.011467 3.317870 5.045707 4.585361 7.149271 7.076080 6.709498 1.817182 1.816687 0.000000 7.574700 6.701749 9.107748 7.892428 8.844393 6.943824 2.058362 3.794745 7.072080 5.774334 4.452754 7.481519 7.404918 10.378632 6.541643 8.207128 11.428778 10.862038 3.317933 9.616247 1.099034 7.929054 5.934262 5.975069 4.693808 4.455838 8.201152 10.297088 5.773688 7.288611 6.193634 7.651442 8.863541 8.924865 11.200434 12.390267 11.640725 10.242791 11.868177 11.029212 9.303840 9.674808 10.628017 0.000000 7.218052 6.741138 8.871444 7.284197 8.523060 6.974893 2.133540 2.711832 6.570301 5.093660 4.139027 7.242723 7.631459 9.986751 6.924372 8.652418 11.102532 10.529104 2.735894 9.479308 1.103079 7.238957 5.009604 5.168608 4.713642 4.315663 8.258873 9.715905 6.379748 7.780502 6.356462 8.267086 9.400827 9.254646 10.845159 11.977467 11.481453 9.859717 11.452784 10.874780 9.203132 9.718599 10.397640 1.816666 0.000000 7.526192 6.935803 9.025438 7.945136 8.156761 6.379121 2.133751 2.717624 6.586053 5.196580 4.111955 6.890425 7.940797 10.269290 7.387093 8.703006 11.198103 10.985159 2.730745 8.878641 1.103170 7.328349 5.474620 5.064437 4.280746 4.558418 8.722509 10.082467 6.658208 8.286848 7.059884 8.129581 9.518855 9.238703 10.808343 12.141339 11.505648 10.464464 11.960043 11.251682 8.424329 9.108168 9.840803 1.816583 1.796581 0.000000 C13H25O7P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.1086609999998 AuxInfo=1/0/N:15,16,17,18,21,20,10,11,13,14,9,19,12,8,6,4,7,5,2,3,1/E:(1,2,3,4)(9,10)(19,20)/CRV:12.3,13.3,14.1,15.1,16.1,21.4/rA:46P4OOO1OO1OO1CCCC3CCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;;s1;s9;s10;s5s6s9;s2;s3;s13;s13;s14;s14;s7s8s11;s5;s7;s9;s10;s10;s11;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3550144 0.1699095 0.1421241 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= 16290 NPrTT= 80715 LenC2= 14124 LenP2D= 42330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.23D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 255 255 256 256 256 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1376.10446467564 -1376.28557291958 -0.181108243936 -1376.24554032371 0.040032595863 -1375.32503055347 0.920509770239 -1375.32495221735 0.000078336120 -1364.44616335647 10.878788860888 -1375.18419006699 -10.738026710527 -1376.23101188921 -1.046821822219 -1376.69267923571 -0.461667346498 -1376.72483633053 -0.032157094815 -1376.80969341252 -0.084857081990 -1376.84555781765 -0.035864405137 -1376.84715632071 -0.001598503057 -1376.84752003276 -0.000363712054 -1376.84754498443 -0.000024951668 -1376.84755437176 -0.000009387330 -1376.84755523308 -0.000000861316 -1376.84755527427 -0.000000041188 -1376.84755529145 -0.000000017188 -1376.84755529482 -0.000000003363 -1376.84755529526 -0.000000000447 -1376.84755529536 -0.000000000097 -1376.84755530 22 1.370861154522e+03 -7.358229048225e+03 2.549059156409e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420963. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 2.18D+02 4.05D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.39D+02 3.72D+00. 138 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 2.59D-01 6.46D-02. 138 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 8.79D-05 8.11D-04. 78 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 6.24D-09 8.26D-06. 6 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 5.34D-13 6.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 636 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.067 10.886 188.183 -3.580 -2.640 164.776 317.353 14.280 303.998 -13.562 -7.537 326.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4726.800S 2018-04-10T15:32:30.000+02:00 -76.49062 -18.81800 -18.79945 -18.78638 -18.78451 -18.77229 -18.75343 -18.74030 -10.04283 -10.02073 -9.96634 -9.96624 -9.95686 -9.95238 -9.94436 -9.91630 -9.90098 -9.89230 -9.88884 -9.88883 -9.88670 -6.46128 -4.67829 -4.67791 -4.67566 -1.01901 -0.99977 -0.95940 -0.94132 -0.92195 -0.92135 -0.87157 -0.75581 -0.71775 -0.70734 -0.69940 -0.66442 -0.63801 -0.62776 -0.62461 -0.58467 -0.56474 -0.53492 -0.51893 -0.50068 -0.49482 -0.47417 -0.46786 -0.44844 -0.43966 -0.42558 -0.42281 -0.41308 -0.40775 -0.40349 -0.40208 -0.39650 -0.38917 -0.38487 -0.38316 -0.37764 -0.36999 -0.35340 -0.35179 -0.34805 -0.34591 -0.34371 -0.34063 -0.33767 -0.32954 -0.32345 -0.31739 -0.31600 -0.31529 -0.31035 -0.29969 -0.29647 -0.28968 -0.28155 -0.26788 -0.25729 -0.25042 -0.24428 -0.24071 -0.23292 -0.23052 -0.22015 -0.07157 -0.03673 -0.02640 0.00446 0.03312 0.04220 0.04869 0.05869 0.07908 0.08130 0.08755 0.09749 0.10027 0.10285 0.10405 0.11018 0.11829 0.11896 0.12451 0.12926 0.13598 0.14340 0.14442 0.15193 0.15703 0.15850 0.16062 0.16404 0.16531 0.17127 0.17579 0.17627 0.17976 0.18397 0.18803 0.19058 0.19487 0.19532 0.20028 0.20909 0.21024 0.21336 0.22142 0.22522 0.22848 0.23507 0.23882 0.24803 0.25783 0.26542 0.27024 0.27366 0.27706 0.28028 0.28868 0.29715 0.30414 0.30623 0.31863 0.32209 0.32430 0.33064 0.34218 0.34586 0.34854 0.35386 0.36171 0.36949 0.37137 0.37904 0.39542 0.39585 0.40128 0.40882 0.42035 0.42909 0.43133 0.44565 0.45149 0.46589 0.47310 0.49750 0.49902 0.51465 0.53309 0.55227 0.56844 0.58983 0.60269 0.63128 0.64533 0.65898 0.67600 0.69233 0.70290 0.72549 0.74502 0.75615 0.77200 0.78739 0.79951 0.81217 0.81586 0.82523 0.83256 0.84323 0.84581 0.86036 0.86169 0.87928 0.88547 0.91095 0.91571 0.92102 0.93159 0.95983 0.96920 0.97836 0.99764 1.00130 1.01620 1.02539 1.03418 1.03751 1.04316 1.04943 1.05275 1.07016 1.08233 1.08497 1.08918 1.10049 1.11309 1.12125 1.12955 1.13919 1.14628 1.15025 1.15331 1.20333 1.20675 1.23696 1.24555 1.27999 1.28783 1.30971 1.34237 1.37591 1.44264 1.52672 1.57633 1.64530 1.65263 1.72564 1.74027 1.77383 4.73402 4.76344 4.82790 6.33090 22.39046 22.43421 22.46524 22.47037 22.49846 22.51043 22.57980 22.62243 22.62953 22.63129 22.63483 22.64974 22.68633 41.45798 41.47653 41.50659 41.51395 41.54170 41.54986 41.55816 166.70579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 P O O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 1.238361 -0.536776 -0.537283 -0.617370 -0.264746 -0.223766 -0.265280 -0.248778 -0.629653 -0.366782 -0.502258 0.312249 0.063909 0.050077 -0.665547 -0.659989 -0.675388 -0.672804 0.239419 -0.506854 -0.505807 0.328239 0.257522 0.247495 0.299409 0.276643 0.214642 0.219286 0.228428 0.205826 0.237889 0.229152 0.200886 0.244372 0.239650 0.205794 0.220522 0.256006 0.210228 0.214132 0.246190 0.247681 0.232638 0.231890 0.240744 0.239801 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 P O O O O O O O C C C C C C C C C C C C C 1.238361 -0.536776 -0.537283 -0.617370 -0.264746 -0.223766 -0.265280 -0.248778 -0.301414 0.138235 0.073794 0.312249 0.278550 0.269363 0.006597 0.014420 -0.009422 0.007562 0.239419 0.219654 0.206629 0.00000 1.20335040e+00 2.75658906e-02 8.69846339e-01 2.22067092e+02 1.08864477e+01 1.88182582e+02 -3.58017369e+00 -2.63953807e+00 1.64775742e+02 -5.1905 -3.3826 -0.0019 -0.0018 -0.0012 6.1825 7.5963 16.3887 26.3579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.2139 16.0426 26.1080 31.2809 33.2733 34.9441 41.0249 42.0010 57.3358 81.3298 92.6664 95.2147 107.4405 113.7946 126.3627 147.2035 158.5810 175.8709 177.4440 197.3026 197.5873 203.7468 218.2138 234.1461 239.4589 245.0812 266.1027 280.8302 306.0368 326.0239 338.8188 352.1347 368.0788 402.1624 407.3976 426.6565 436.5538 467.4427 527.5920 555.7098 607.9625 644.6180 658.1289 671.7768 707.3299 747.2912 786.2967 828.0772 837.8054 843.1715 854.0884 907.0571 915.3261 924.5355 928.2293 931.3161 935.0985 935.2917 953.8152 1001.9421 1024.9161 1044.0611 1086.7649 1091.9745 1100.8671 1112.9841 1113.1105 1134.5343 1142.1715 1148.4337 1149.2748 1153.0387 1153.8700 1181.0542 1182.5608 1185.2597 1224.2270 1279.9458 1292.3162 1321.9373 1324.0250 1330.9950 1333.3194 1335.6828 1375.5739 1378.4412 1380.1348 1391.1313 1393.3121 1420.9136 1422.4622 1446.2316 1452.3644 1452.7469 1453.4690 1454.0787 1461.7551 1463.3202 1464.3597 1465.0839 1466.7766 1467.9977 1471.4125 1487.1885 1488.0723 1639.1660 1642.9383 2982.3555 2987.1803 2987.8658 2989.4825 2991.5340 2993.9552 3002.2136 3002.7705 3006.9424 3014.7635 3034.7443 3056.2561 3079.3691 3083.6812 3084.7576 3089.4368 3090.9521 3095.6091 3101.3825 3101.6158 3103.5787 3107.0587 3110.7491 3146.4741 3151.4261 4.8628 5.5331 4.1593 3.4023 3.1254 3.2673 3.1788 4.7668 4.1988 3.5422 1.8793 1.4755 1.4514 2.4188 4.4186 4.8095 4.1846 3.2007 3.3594 1.0871 1.0449 3.9150 4.0225 1.4590 2.4081 1.4150 2.4151 4.0036 3.2277 4.4530 3.5070 3.1467 4.4007 4.1482 3.2637 3.8590 3.0336 3.5121 6.0465 2.8678 5.3240 5.1685 4.3500 4.4618 5.3843 3.2548 2.2403 4.7894 4.3943 5.4394 4.1325 3.0414 3.1074 1.2269 1.3098 4.8947 1.3422 1.3185 5.0649 3.4848 10.3127 2.1708 3.5046 1.6362 1.8533 1.2682 1.2909 2.5409 3.0299 1.4466 1.4621 2.0073 2.0175 1.8333 1.9658 1.2973 1.2850 1.6410 1.1710 1.4278 1.4123 1.3851 1.2518 1.2827 1.2584 1.2578 1.5340 1.2253 1.2223 1.1839 1.1990 1.0770 1.0503 1.0494 1.0502 1.0506 1.0500 1.0749 1.0503 1.0555 1.0484 1.0496 1.0490 1.0481 1.0484 8.6161 8.9402 1.0352 1.0413 1.0726 1.0359 1.0432 1.0856 1.0511 1.0400 1.0294 1.0632 1.0823 1.1001 1.0990 1.0988 1.0977 1.0991 1.0986 1.1012 1.1011 1.1007 1.1044 1.1008 1.1047 1.1047 1.1050 0.0001 0.0008 0.0017 0.0020 0.0020 0.0024 0.0032 0.0050 0.0081 0.0138 0.0095 0.0079 0.0099 0.0185 0.0416 0.0614 0.0620 0.0583 0.0623 0.0249 0.0240 0.0958 0.1129 0.0471 0.0814 0.0501 0.1008 0.1860 0.1781 0.2789 0.2372 0.2299 0.3513 0.3953 0.3191 0.4139 0.3406 0.4521 0.9916 0.5218 1.1594 1.2654 1.1101 1.1863 1.5872 1.0709 0.8161 1.9350 1.8173 2.2784 1.7761 1.4743 1.5339 0.6179 0.6649 2.5013 0.6915 0.6796 2.7149 2.0611 6.3826 1.3942 2.4387 1.1495 1.3233 0.9256 0.9424 1.9270 2.3288 1.1241 1.1378 1.5724 1.5826 1.5067 1.6197 1.0738 1.1347 1.5840 1.1522 1.4701 1.4587 1.4457 1.3112 1.3482 1.4029 1.4081 1.7215 1.3972 1.3981 1.4084 1.4294 1.3273 1.3053 1.3049 1.3072 1.3088 1.3219 1.3561 1.3270 1.3348 1.3289 1.3326 1.3381 1.3658 1.3678 13.6397 14.2180 5.4251 5.4744 5.6415 5.4548 5.5003 5.7335 5.5820 5.5252 5.4838 5.6935 5.8725 6.0542 6.1403 6.1563 6.1542 6.1806 6.1840 6.2173 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