Gaussian 09 GINC-KIMIK2020 CBGUSER 000259141 EM64L-G09RevD.01 21-Feb-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 316.18099999999976 0 1 AuxInfo=1/0/N:24,22,23,20,21,16,15,13,19,11,17,9,10,12,18,14,8,7,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,15.3,16.3,19.1,20.1,21.1/rA:38OOOO1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s1s9;s2s9;s2s7s10;s3s11;s4s7s8;s7;s15;s5s8s16;s3s6;s18;s19;s19;s20;s21;s22s23;s9;s10;s11;s12;s13;s13;s15;s8;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9640.inp" -scrdir="/scratch/" chk=000259141.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 000259141 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 15 15 16 16 18 19 19 20 20 21 21 22 22 23 23 24 9 10 11 12 13 18 14 17 18 12 14 15 14 17 32 10 11 25 12 26 13 27 28 29 30 16 31 17 33 19 20 21 22 34 23 35 24 36 24 37 38 1.4645 1.4612 1.4653 1.4438 1.4475 1.3926 1.2165 1.2097 1.2083 1.4834 1.4449 1.4069 1.4039 1.4515 1.0311 1.5115 1.5267 1.0873 1.5374 1.0856 1.5313 1.1179 1.1252 1.1114 1.1083 1.3534 1.1109 1.4531 1.0917 1.4784 1.4042 1.4023 1.3961 1.0919 1.397 1.0951 1.4002 1.0896 1.3989 1.0898 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 12 12 14 14 14 17 1 1 10 10 11 1 1 9 9 12 2 2 2 9 9 13 2 2 2 7 7 10 3 3 3 11 11 29 4 4 7 7 7 16 15 15 17 5 5 8 3 3 6 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 2 3 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 18 14 15 15 17 32 32 11 25 11 25 25 12 26 12 26 26 9 13 27 13 27 27 7 10 28 10 28 28 11 29 30 29 30 30 7 8 8 16 31 31 17 33 33 8 16 16 6 19 19 20 21 21 22 34 34 23 35 35 24 36 36 24 37 37 23 38 38 112.5921 117.4168 117.1367 121.4908 121.1457 124.9803 116.8981 118.1198 114.6356 114.8822 107.4041 126.6424 119.8089 113.5292 115.6477 107.0902 127.1472 119.7351 106.0138 107.8416 102.7816 117.7158 110.9009 110.3692 108.334 106.2298 104.9671 113.6818 109.4873 113.5898 112.1758 102.3897 109.4421 110.6654 111.4334 110.3866 120.536 123.5941 115.8534 121.0897 115.868 123.0326 122.8529 121.6577 115.4882 116.5255 129.4127 114.0616 120.3485 109.6028 130.045 118.6928 120.6702 120.6282 119.4235 119.9948 120.5812 119.5289 119.6883 120.7791 120.0859 119.9015 120.0125 120.0111 119.8939 120.0951 120.3194 119.813 119.8674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 18 18 18 13 13 14 14 14 15 15 15 12 12 15 15 12 12 14 14 17 17 32 32 14 14 32 32 11 11 25 25 1 1 1 10 10 10 25 25 25 1 1 1 9 9 9 26 26 26 2 2 2 9 9 9 27 27 27 7 7 31 31 15 15 33 33 3 3 6 6 18 18 21 21 18 18 20 20 19 19 34 34 19 19 35 35 20 20 36 36 21 21 37 37 2 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 11 12 12 12 13 13 13 18 18 12 12 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 13 27 7 10 28 11 29 30 6 19 2 10 28 2 10 28 4 8 4 8 16 31 16 31 4 7 4 7 5 16 5 16 12 26 12 26 2 13 27 2 13 27 2 13 27 2 7 28 2 7 28 2 7 28 3 29 30 3 29 30 3 29 30 17 33 17 33 5 8 5 8 20 21 20 21 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 23 38 23 38 22 38 22 38 7.8807 -119.0384 124.3486 113.9275 -8.5629 -129.1769 91.2367 -150.0958 -32.9814 1.9248 -178.712 116.3409 -125.8292 2.3951 -58.2463 59.5837 -172.192 5.6143 -175.8108 -179.7787 -1.2038 175.8764 -5.2194 1.5054 -179.5905 179.1988 0.6723 -1.3052 -179.8316 179.7818 -0.3699 0.2913 -179.8603 -1.1052 151.014 -153.0419 -0.9226 -66.8486 53.872 -177.7022 -3.83 116.8905 -114.6836 150.3824 -88.897 39.5288 68.7127 -50.3263 -176.4133 5.7008 -113.3382 120.5748 -148.8782 92.0828 -34.0042 101.0206 -12.6432 -135.8757 -18.7458 -132.4096 104.3579 -147.4229 98.9133 -24.3192 -1.1983 179.2327 179.9778 0.4088 -179.5668 0.6088 0.0267 -179.7976 -143.381 37.6899 35.9012 -143.0279 -179.5597 0.206 -0.6301 179.1355 179.3532 0.0462 0.4449 -178.8621 0.332 -179.806 -179.4322 0.4298 0.0388 -179.9506 179.338 -0.6513 0.1466 -179.986 -179.7152 0.1521 -0.334 179.7987 179.6553 -0.212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12885 LenP2D= 41101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.09D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00396 0.00607 0.00689 0.01034 0.01136 0.01245 0.01271 0.01342 0.01403 0.01605 0.01754 0.01963 0.02022 0.02056 0.02080 0.02088 0.02096 0.02106 0.02108 0.02118 0.02131 0.02175 0.02199 0.02322 0.03233 0.04189 0.04468 0.04707 0.04939 0.05383 0.05693 0.06024 0.06145 0.08159 0.08361 0.11757 0.12560 0.13289 0.14084 0.15125 0.15740 0.15864 0.15995 0.16000 0.16000 0.16002 0.16005 0.16021 0.16286 0.16669 0.19236 0.20423 0.21935 0.21999 0.22006 0.22925 0.23254 0.23506 0.23896 0.24502 0.24617 0.24806 0.25014 0.25141 0.25556 0.26347 0.26561 0.27884 0.28495 0.29211 0.31142 0.31728 0.32057 0.32360 0.32600 0.32805 0.32909 0.34210 0.34256 0.34585 0.34609 0.34631 0.34742 0.34839 0.34867 0.35119 0.35321 0.35460 0.36278 0.36655 0.38230 0.39341 0.40936 0.41716 0.41874 0.42696 0.43229 0.44308 0.45110 0.45410 0.45835 0.46148 0.49148 0.52774 0.85357 0.97609 1.00431 RFO step: Lambda=-7.34579566D-08. 1 2 0.00131792 0.00000069 0.00000028 0.00000009 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 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 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 2.86086 2.85477 2.80997 2.79760 2.79047 2.66309 2.38619 2.38661 2.37317 2.77889 2.69098 2.64333 2.63952 2.71415 1.93741 2.82599 2.88687 2.06440 2.89241 2.06467 2.89663 2.10324 2.08881 2.08100 2.08831 2.59192 2.06302 2.76068 2.05985 2.80940 2.68227 2.68326 2.66335 2.06897 2.66503 2.06724 2.67515 2.06951 2.67503 2.06974 2.07056 1.92112 2.02293 2.04878 2.10156 2.13236 2.23697 2.01700 2.02920 1.98849 2.01082 1.87851 2.17839 2.10355 1.95759 2.02811 1.88499 2.18351 2.10057 1.84369 1.89668 1.89742 2.06961 1.88120 1.87027 1.88232 1.84444 1.94374 2.00586 1.85863 1.92981 1.97739 1.82744 1.91176 1.90494 1.90893 1.93235 2.14342 2.15556 1.98416 2.12954 2.00204 2.15158 2.10813 2.11415 2.06089 2.09089 2.21719 1.97510 2.13201 1.95316 2.19798 2.05862 2.13028 2.09428 2.09389 2.07179 2.11750 2.09078 2.08339 2.10895 2.09472 2.09334 2.09512 2.09692 2.09263 2.09364 2.09578 2.09395 2.09346 -0.30976 -2.54796 1.70519 2.43931 0.28582 -1.81053 1.57981 -2.62946 -0.55669 0.01202 -3.13817 2.25993 -1.97138 0.17183 -0.84886 1.20301 -2.93696 0.03371 -3.11906 -3.14131 -0.01088 3.12448 -0.00881 0.01730 -3.11600 3.12844 -0.00190 -0.00694 -3.13728 -3.13622 0.00803 -0.00087 -3.13981 -0.03851 2.60381 -2.66470 -0.02238 -0.91991 1.21071 -2.94594 0.20814 2.33877 -1.81789 2.86070 -1.29186 0.83467 0.98259 -1.09058 3.08805 -0.14687 -2.22004 1.95859 -2.81731 1.39270 -0.71186 1.18754 -0.84112 -2.95758 -0.91620 -2.94485 1.22188 -3.04823 1.20630 -0.91016 -0.01015 3.13690 3.12242 -0.01372 -3.14052 -0.00181 -0.00422 3.13449 3.11141 -0.02610 -0.03917 3.10650 -3.13544 0.00261 0.00216 3.14021 3.13654 -0.01629 -0.00089 3.12947 -0.00111 3.13925 -3.13907 0.00129 -0.00143 3.13860 -3.13161 0.00842 -0.00120 3.14076 -3.14156 0.00040 0.00247 -3.13948 -3.13755 0.00368 0.00003 0.00002 -0.00001 0.00004 -0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00009 -0.00009 -0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00098 0.00097 0.00119 -0.00091 -0.00092 -0.00106 -0.00062 -0.00079 -0.00067 -0.00011 -0.00005 -0.00042 -0.00045 -0.00023 0.00024 0.00022 0.00044 0.00011 0.00003 -0.00057 -0.00065 -0.00028 -0.00018 0.00042 0.00051 0.00003 0.00011 -0.00010 -0.00001 -0.00127 0.00061 -0.00114 0.00073 0.00013 0.00022 -0.00014 -0.00005 -0.00067 -0.00083 -0.00089 -0.00066 -0.00081 -0.00088 -0.00045 -0.00061 -0.00067 0.00058 0.00054 0.00048 0.00048 0.00044 0.00038 0.00048 0.00044 0.00038 0.00054 0.00059 0.00056 0.00053 0.00058 0.00055 0.00048 0.00053 0.00050 0.00039 0.00030 0.00030 0.00021 0.00120 -0.00084 0.00128 -0.00076 -0.00046 -0.00062 -0.00041 -0.00056 -0.00014 -0.00014 0.00002 0.00001 0.00028 0.00025 0.00012 0.00009 -0.00014 -0.00004 -0.00013 -0.00004 -0.00013 -0.00023 -0.00010 -0.00021 0.00013 0.00012 0.00003 0.00002 0.00000 0.00001 0.00011 0.00012 0.00019 0.00013 -0.00010 0.00036 -0.00004 -0.00012 -0.00004 0.00004 0.00003 -0.00010 0.00006 0.00005 0.00006 -0.00006 -0.00001 0.00004 -0.00011 -0.00001 -0.00013 0.00001 0.00000 0.00001 -0.00006 0.00002 -0.00004 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00011 -0.00006 0.00002 -0.00003 -0.00001 0.00001 -0.00004 0.00002 -0.00004 -0.00016 0.00003 -0.00005 0.00013 0.00010 -0.00020 0.00013 -0.00018 0.00008 0.00012 -0.00020 0.00013 0.00004 0.00009 -0.00016 0.00004 -0.00006 -0.00018 0.00003 -0.00006 0.00023 -0.00003 0.00005 0.00000 -0.00016 0.00006 0.00008 0.00008 -0.00006 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00000 -0.00003 0.00008 -0.00009 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00096 0.00096 0.00118 -0.00089 -0.00091 -0.00104 -0.00048 -0.00066 -0.00054 -0.00006 0.00000 -0.00075 -0.00079 -0.00052 0.00001 -0.00002 0.00024 0.00004 0.00014 -0.00074 -0.00064 -0.00036 -0.00028 0.00044 0.00053 0.00017 0.00006 0.00001 -0.00009 -0.00126 0.00065 -0.00111 0.00080 0.00012 0.00022 -0.00013 -0.00002 -0.00064 -0.00078 -0.00089 -0.00063 -0.00076 -0.00088 -0.00046 -0.00059 -0.00071 0.00058 0.00056 0.00045 0.00048 0.00046 0.00035 0.00047 0.00045 0.00033 0.00036 0.00042 0.00039 0.00033 0.00039 0.00035 0.00032 0.00038 0.00035 0.00037 0.00030 0.00028 0.00020 0.00123 -0.00085 0.00130 -0.00078 -0.00065 -0.00080 -0.00059 -0.00074 -0.00011 -0.00012 0.00003 0.00002 0.00023 0.00016 0.00009 0.00001 -0.00013 -0.00004 -0.00011 -0.00002 -0.00011 -0.00022 -0.00003 -0.00014 0.00011 0.00010 0.00001 0.00001 0.00001 0.00002 0.00012 0.00013 2.86105 2.85491 2.80987 2.79796 2.79043 2.66297 2.38615 2.38665 2.37320 2.77879 2.69104 2.64338 2.63958 2.71409 1.93740 2.82603 2.88675 2.06439 2.89228 2.06468 2.89663 2.10325 2.08875 2.08102 2.08827 2.59190 2.06299 2.76070 2.05986 2.80944 2.68228 2.68330 2.66335 2.06899 2.66504 2.06724 2.67517 2.06951 2.67505 2.06975 2.07056 1.92123 2.02287 2.04879 2.10153 2.13235 2.23699 2.01696 2.02922 1.98845 2.01066 1.87854 2.17834 2.10367 1.95769 2.02791 1.88512 2.18334 2.10064 1.84382 1.89648 1.89754 2.06965 1.88129 1.87011 1.88236 1.84438 1.94356 2.00589 1.85857 1.93004 1.97735 1.82748 1.91176 1.90478 1.90899 1.93243 2.14350 2.15549 1.98413 2.12952 2.00203 2.15161 2.10816 2.11415 2.06086 2.09097 2.21711 1.97510 2.13202 1.95318 2.19794 2.05862 2.13030 2.09426 2.09389 2.07177 2.11752 2.09080 2.08339 2.10894 2.09473 2.09334 2.09512 2.09691 2.09264 2.09363 2.09578 2.09395 2.09346 -0.30880 -2.54700 1.70638 2.43842 0.28491 -1.81157 1.57933 -2.63012 -0.55723 0.01196 -3.13817 2.25918 -1.97217 0.17131 -0.84885 1.20299 -2.93672 0.03375 -3.11891 3.14114 -0.01152 3.12412 -0.00909 0.01773 -3.11547 3.12860 -0.00183 -0.00693 -3.13736 -3.13748 0.00868 -0.00199 -3.13901 -0.03839 2.60403 -2.66483 -0.02241 -0.92056 1.20994 -2.94684 0.20751 2.33800 -1.81877 2.86024 -1.29245 0.83396 0.98317 -1.09002 3.08849 -0.14639 -2.21959 1.95893 -2.81685 1.39314 -0.71152 1.18790 -0.84069 -2.95719 -0.91587 -2.94446 1.22223 -3.04791 1.20669 -0.90981 -0.00978 3.13719 3.12270 -0.01351 -3.13929 -0.00266 -0.00291 3.13371 3.11076 -0.02690 -0.03976 3.10577 -3.13555 0.00249 0.00219 3.14023 3.13678 -0.01613 -0.00080 3.12948 -0.00124 3.13922 -3.13919 0.00127 -0.00153 3.13838 -3.13164 0.00828 -0.00109 3.14086 -3.14155 0.00040 0.00249 -3.13946 -3.13743 0.00381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.005239 0.001318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.726963e-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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 15 15 16 16 18 19 19 20 20 21 21 22 22 23 23 24 9 10 11 12 13 18 14 17 18 12 14 15 14 17 32 10 11 25 12 26 13 27 28 29 30 16 31 17 33 19 20 21 22 34 23 35 24 36 24 37 38 1.5139 1.5107 1.487 1.4804 1.4767 1.4092 1.2627 1.2629 1.2558 1.4705 1.424 1.3988 1.3968 1.4363 1.0252 1.4955 1.5277 1.0924 1.5306 1.0926 1.5328 1.113 1.1054 1.1012 1.1051 1.3716 1.0917 1.4609 1.09 1.4867 1.4194 1.4199 1.4094 1.0949 1.4103 1.0939 1.4156 1.0951 1.4156 1.0953 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 12 12 14 14 14 17 1 1 10 10 11 1 1 9 9 12 2 2 2 9 9 13 2 2 2 7 7 10 3 3 3 11 11 29 4 4 7 7 7 16 15 15 17 5 5 8 3 3 6 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 2 3 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 18 14 15 15 17 32 32 11 25 11 25 25 12 26 12 26 26 9 13 27 13 27 27 7 10 28 10 28 28 11 29 30 29 30 30 7 8 8 16 31 31 17 33 33 8 16 16 6 19 19 20 21 21 22 34 34 23 35 35 24 36 36 24 37 37 23 38 38 110.072 115.9055 117.3862 120.4107 122.1752 128.1691 115.5655 116.2646 113.9319 115.2116 107.6307 124.8123 120.5245 112.1619 116.2023 108.0018 125.1062 120.3535 105.6359 108.6715 108.7139 118.5802 107.785 107.1586 107.8489 105.6788 111.3682 114.9273 106.4917 110.5702 113.2958 104.7044 109.5358 109.1452 109.3735 110.7154 122.8088 123.5042 113.6837 122.0134 114.7085 123.2763 120.787 121.132 118.0803 119.7991 127.0358 113.165 122.1551 111.908 125.9348 117.9503 122.0559 119.9934 119.9709 118.7049 121.3239 119.7931 119.3697 120.834 120.0186 119.9398 120.0416 120.1444 119.8987 119.9568 120.0794 119.9742 119.9463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 18 18 18 13 13 14 14 14 15 15 15 12 12 15 15 12 12 14 14 17 17 32 32 14 14 32 32 11 11 25 25 1 1 1 10 10 10 25 25 25 1 1 1 9 9 9 26 26 26 2 2 2 9 9 9 27 27 27 7 7 31 31 15 15 33 33 3 3 6 6 18 18 21 21 18 18 20 20 19 19 34 34 19 19 35 35 20 20 36 36 21 21 37 2 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 11 12 12 12 13 13 13 18 18 12 12 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 13 27 7 10 28 11 29 30 6 19 2 10 28 2 10 28 4 8 4 8 16 31 16 31 4 7 4 7 5 16 5 16 12 26 12 26 2 13 27 2 13 27 2 13 27 2 7 28 2 7 28 2 7 28 3 29 30 3 29 30 3 29 30 17 33 17 33 5 8 5 8 20 21 20 21 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 23 38 23 38 22 38 22 -17.748 -145.9874 97.7004 139.762 16.3762 -103.7358 90.5165 -150.6569 -31.896 0.6886 -179.8039 129.4847 -112.9518 9.8453 -48.6361 68.9274 -168.2755 1.9312 -178.7089 180.0164 -0.6237 179.0196 -0.5048 0.991 -178.5334 179.2462 -0.1087 -0.3979 -179.7527 -179.692 0.4601 -0.0501 -179.898 -2.2063 149.1875 -152.6761 -1.2823 -52.7072 69.3689 -168.7902 11.9256 134.0016 -104.1575 163.9059 -74.0181 47.8229 56.2983 -62.4857 176.9321 -8.4151 -127.1992 112.2187 -161.4202 79.7957 -40.7864 68.0408 -48.1924 -169.4566 -52.4942 -168.7274 70.0084 -174.6507 69.1161 -52.1481 -0.5816 179.7309 178.9016 -0.7859 -179.9384 -0.1038 -0.2416 179.593 178.2707 -1.4954 -2.2443 177.9896 -179.6475 0.1497 0.1235 179.9208 179.7107 -0.9334 -0.0507 179.3052 -0.0637 179.8659 -179.8555 0.0741 -0.0816 179.8285 -179.428 0.4822 -0.0687 179.9522 -179.9983 0.0226 0.1418 -179.8791 -179.7683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.18099999999976 AuxInfo=1/0/N:24,22,23,20,21,16,15,13,19,11,17,9,10,12,18,14,8,7,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,15.3,16.3,19.1,20.1,21.1/rA:38OOOO1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s1s9;s2s9;s2s7s10;s3s11;s4s7s8;s7;s15;s5s8s16;s3s6;s18;s19;s19;s20;s21;s22s23;s9;s10;s11;s12;s13;s13;s15;s8;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.956365 0.000000 2.653273 3.292476 0.000000 4.887157 3.754916 6.215553 0.000000 6.280788 6.125617 6.462437 4.577821 0.000000 3.728639 4.732416 2.258189 8.042162 8.682007 0.000000 2.948921 2.373267 3.970619 2.313786 4.072974 5.913795 0.000000 5.158257 4.554303 5.923124 2.310970 2.266904 8.061764 2.414040 0.000000 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4.048358 9.308231 9.308353 2.561332 7.136856 8.956366 5.116970 5.958609 5.678532 6.853082 5.039896 8.477673 6.372348 7.060919 8.437732 2.665536 2.169374 1.094854 3.441773 2.188488 3.924822 3.448012 4.983254 6.491960 6.495808 7.875528 5.913419 4.859999 5.395826 9.946795 6.773270 0.000000 4.217541 4.500672 2.401647 7.205540 6.227653 4.017130 4.870313 6.257041 4.977758 5.336402 4.616876 5.181002 3.792226 6.117373 3.688788 4.028647 5.464006 2.762610 2.176347 3.445473 1.093937 3.927122 2.183359 3.445672 5.682778 6.260640 5.639688 6.235561 3.961696 4.474249 2.806892 7.252159 3.541695 4.335760 0.000000 6.227220 8.283076 5.827050 10.599467 9.498734 4.971511 8.388380 9.738186 7.209496 7.729649 7.762606 8.496189 7.100704 9.600720 7.349867 7.602823 8.911861 4.663630 3.442181 2.174019 3.928435 1.095139 3.445087 2.180733 7.243014 8.186289 8.705901 9.571844 7.828554 7.117614 6.524984 10.677871 7.011555 2.525184 5.022260 0.000000 6.017073 6.808972 4.819956 8.794931 6.490719 5.852553 6.553011 7.315269 7.102201 7.249872 7.012383 7.201608 6.266854 7.581396 5.180952 4.898049 6.152782 4.713730 3.441632 3.925456 2.174480 3.444632 1.095262 2.179864 7.733998 7.994025 8.076740 8.261196 6.470130 6.852452 4.603140 8.209191 3.958066 5.020077 2.516962 4.349032 0.000000 6.831140 8.395986 6.106834 10.369140 8.236630 6.205390 8.138108 9.018134 7.999563 8.255328 8.282216 8.630694 7.566309 9.209578 6.857371 6.690387 7.913483 5.408305 3.922364 3.438837 3.440527 2.180468 2.180108 1.095693 8.357448 8.818556 9.336396 9.724385 8.038239 7.888551 6.205783 9.903250 5.828144 4.355851 4.351295 2.511307 2.509440 0.000000 0.3387694 0.1690025 0.1246350 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= 261 261 261 261 261 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12803 LenP2D= 40482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.04D-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= 262 262 262 262 262 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1177.01267329848 -1176.62999190669 0.382681391796 -1177.31421540323 -0.684223496545 -1177.41776727745 -0.103551874219 -1177.44338846542 -0.025621187965 -1177.45034836346 -0.006959898043 -1177.45075244933 -0.000404085866 -1177.45079106450 -0.000038615172 -1177.45079941183 -0.000008347328 -1177.45080205409 -0.000002642268 -1177.45080176573 0.000000288368 -1177.45080254738 -0.000000781658 -1177.45080271632 -0.000000168932 -1177.45080275909 -0.000000042769 -1177.45080276181 -0.000000002728 -1177.45080276190 -0.000000000082 -1177.45080276198 -0.000000000082 -1177.45080276198 0.000000000003 -1177.45080276 18 1.173281688602e+03 -6.940490140609e+03 2.495990436133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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. 1.42735232e+00 1.05761598e+00 -8.07526112e-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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013969897 -0.030663411 -0.004369220 -0.005647920 0.000982934 0.013181909 -0.005177833 -0.019569219 0.003736271 -0.050371450 0.038818859 -0.019051607 -0.013504528 -0.074955439 0.026030177 0.039966182 0.058648898 -0.001815153 -0.006004672 -0.010413298 -0.001418474 0.017490081 0.013102639 -0.001815099 -0.002752732 0.018137059 0.001612149 -0.013944696 0.014400812 0.000682930 -0.002524578 0.018075105 0.006732187 -0.013488769 -0.000953017 -0.002340860 0.004375206 0.003360876 0.016009047 0.038759906 -0.029709635 0.012724054 0.004908862 0.021987834 -0.007029882 0.005188488 -0.019558651 0.007570286 -0.004017394 0.062300967 -0.024010618 -0.026685792 -0.048222719 -0.001147082 0.002881967 0.008631010 0.002833487 0.006671811 0.006764346 0.001680183 -0.014006636 -0.000878953 0.000009842 0.010554551 -0.002017739 0.001360330 -0.006832502 -0.005096443 -0.004183724 0.004803804 -0.010344226 -0.004464165 -0.000153159 0.004096522 -0.003512405 -0.000847845 0.003963973 -0.004559760 0.008251838 -0.006132427 -0.004280190 0.009128106 -0.015826368 -0.005091323 -0.000367086 0.009684324 -0.004081305 -0.002142634 -0.000735352 -0.001716487 -0.012789392 -0.006319087 0.003158973 0.006082445 0.001313152 0.000077296 0.001501096 0.002169969 -0.000051774 0.000697552 0.002025417 0.000965998 0.003278541 -0.000958592 -0.000746025 0.003670358 -0.001028053 0.000496839 -0.002226804 -0.002134476 -0.001874548 0.001305730 -0.002947594 -0.001302257 0.074955439 0.016946858 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1177.48616047266 -1177.48617116717 -0.000010694513 -1177.48616992188 0.000001245285 -1177.48617131727 -0.000001395386 -1177.48617134006 -0.000000022789 -1177.48617134919 -0.000000009135 -1177.48617134972 -0.000000000530 -1177.48617134973 -0.000000000005 -1177.48617134970 0.000000000029 -1177.48617135 9 1.172182181099e+03 -6.858626046534e+03 2.455859411523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819964 -18.808446 -18.802392 -18.772453 -18.761570 -18.747359 -14.081888 -14.058100 -10.058271 -10.041643 -10.023996 -10.020584 -9.997387 -9.993964 -9.992824 -9.980889 -9.973371 -9.938422 -9.928083 -9.926839 -9.925449 -9.924613 -9.924190 -9.922416 -1.024259 -1.015800 -0.997186 -0.966722 -0.957509 -0.943051 -0.906517 -0.859267 -0.797516 -0.751962 -0.733084 -0.709509 -0.695769 -0.693749 -0.661590 -0.637095 -0.614715 -0.594838 -0.576230 -0.567946 -0.556872 -0.529153 -0.525296 -0.511065 -0.501395 -0.489956 -0.470775 -0.458776 -0.454725 -0.445755 -0.443729 -0.426339 -0.423411 -0.416938 -0.413254 -0.402906 -0.398008 -0.397785 -0.391617 -0.383775 -0.379444 -0.372211 -0.359338 -0.358609 -0.351373 -0.337211 -0.332837 -0.330487 -0.323836 -0.322779 -0.311688 -0.309565 -0.276339 -0.258364 -0.250610 -0.249005 -0.246610 -0.245039 -0.244489 -0.241637 -0.219925 -0.215849 -0.098061 -0.080182 -0.054762 -0.046018 -0.012500 -0.007178 -0.000448 0.026368 0.041497 0.055572 0.061802 0.064514 0.077887 0.085415 0.089013 0.094325 0.100709 0.102648 0.108065 0.112622 0.118216 0.124864 0.129302 0.136263 0.139119 0.144847 0.148093 0.157948 0.160629 0.165835 0.173990 0.181361 0.192303 0.193827 0.199173 0.202922 0.211162 0.224780 0.233513 0.238943 0.255628 0.258198 0.263360 0.270721 0.276171 0.278460 0.279347 0.289048 0.293154 0.296770 0.301598 0.304795 0.307632 0.312083 0.315903 0.323234 0.328907 0.335917 0.336292 0.340696 0.347737 0.354423 0.356676 0.358705 0.364793 0.371348 0.377549 0.383576 0.386194 0.395721 0.400797 0.408316 0.416883 0.421484 0.425349 0.431193 0.440374 0.442150 0.451404 0.456345 0.464726 0.468175 0.481783 0.499694 0.508406 0.522309 0.529167 0.530598 0.542347 0.552760 0.567341 0.579859 0.587420 0.601706 0.613760 0.619050 0.633028 0.656424 0.660400 0.690455 0.704511 0.711000 0.728452 0.735406 0.741468 0.760036 0.770028 0.771836 0.783326 0.790374 0.815538 0.825472 0.838415 0.841531 0.857378 0.865062 0.882467 0.892516 0.900912 0.907775 0.921345 0.924721 0.930164 0.943161 0.952603 0.977918 0.990893 0.998199 1.001879 1.008595 1.022957 1.042065 1.057518 1.071405 1.091608 1.109333 1.119115 1.131009 1.137413 1.162974 1.175707 1.208810 1.231952 1.265315 1.291584 1.334269 1.337886 1.370812 1.372495 1.436388 1.488628 1.496031 1.616636 1.657347 1.695995 1.712828 1.755088 1.833058 22.260499 22.292188 22.380249 22.396115 22.468364 22.483217 22.499257 22.519708 22.539720 22.576150 22.584108 22.598946 22.653506 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0.52889 0.82258 0.93869 0.83000 0.13046 0.11351 0.10679 0.50946 0.21215 0.51052 0.21420 0.51019 0.27125 0.50556 0.21691 0.51033 0.23543 0.50550 0.26164 0.50359 0.19439 0.48160 0.15823 0.50707 0.23930 0.51069 0.21988 0.51189 0.22330 0.51497 0.24909 0.51502 0.24897 0.51500 0.24904 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 O O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.273295 -0.270825 -0.277198 -0.268415 -0.244965 -0.263484 -0.190401 -0.401928 -0.147470 -0.147641 0.007959 -0.055823 -0.349722 0.222670 0.000767 -0.328085 0.155328 0.235186 0.240917 -0.345086 -0.332749 -0.217500 -0.223169 -0.219911 0.278388 0.275272 0.218565 0.277530 0.254237 0.232863 0.302023 0.360178 0.253625 0.269437 0.264810 0.235932 0.236015 0.235965 0.00000 1.45398351e+00 1.41647638e+00 2.37508090e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6957 3.6003 0.0604 5.1598 -153.6566 -133.0326 -134.6137 -18.8306 -0.6382 1.6867 -13.2223 7.4017 5.8206 -18.8306 -0.6382 1.6867 119.2176 91.8336 21.9074 88.6885 -40.0046 -26.7168 18.0560 7.2568 14.4022 21.0878 -7306.5248 -3343.7912 -686.1705 -16.9591 -125.8188 -444.6728 -124.6612 98.1094 -133.8014 -1954.5461 -1227.2805 -623.2327 39.8549 32.6008 9.3653 0 -1177.4861713 6.329E-9 2.123E-5 -9.8304681,5.503,4.3274682,-14.000086,-0.4744874,1.2540503 C01 [X(C16H14N2O6)] 1.4539835 1.4164764 0.0237508 @ 0.000022677 -0.000037416 -0.000030121 0.000031148 0.000010330 0.000045310 -0.000009860 0.000012468 -0.000040280 0.000006377 -0.000022387 0.000003672 0.000002510 -0.000006942 0.000053164 -0.000002606 0.000007801 -0.000026009 0.000034915 0.000012906 0.000001567 0.000007285 -0.000028695 0.000029025 0.000011146 0.000034911 0.000049529 -0.000034418 -0.000023689 0.000041415 0.000006665 -0.000010560 -0.000062603 -0.000034375 -0.000005728 -0.000055382 0.000015147 -0.000006524 0.000020304 -0.000025642 0.000035542 0.000018730 0.000002048 -0.000012329 -0.000000248 0.000004129 0.000024684 0.000042311 -0.000007669 -0.000000007 -0.000090304 -0.000024533 0.000025296 0.000041686 0.000005219 -0.000016935 -0.000024553 -0.000002997 0.000002563 0.000002423 0.000000567 0.000003309 0.000012685 -0.000002670 0.000006341 -0.000001530 -0.000002532 0.000000376 -0.000010221 0.000002124 -0.000008744 0.000004288 -0.000004890 -0.000005202 -0.000020272 0.000007473 -0.000001135 -0.000009537 0.000015619 0.000004124 0.000006641 0.000000450 -0.000011944 0.000005290 -0.000008267 0.000008216 -0.000000330 -0.000009064 -0.000002564 -0.000021647 -0.000004444 0.000008724 -0.000001111 -0.000002466 0.000004934 0.000009111 0.000001182 -0.000005679 0.000008960 0.000000680 0.000000559 -0.000007778 -0.000004257 0.000001411 -0.000003423 -0.000006904 -0.000001413 -0.000007324 0.000008966 0.000003145 0.000012755 0.000001266 0.000000255 0.000003807 316.18099999999976 AuxInfo=1/0/N:24,22,23,20,21,16,15,13,19,11,17,9,10,12,18,14,8,7,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,15.3,16.3,19.1,20.1,21.1/rA:38OOOO1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s1s9;s2s9;s2s7s10;s3s11;s4s7s8;s7;s15;s5s8s16;s3s6;s18;s19;s19;s20;s21;s22s23;s9;s10;s11;s12;s13;s13;s15;s8;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000259141 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H14N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.18099999999976 0 1 AuxInfo=1/0/N:24,22,23,20,21,16,15,13,19,11,17,9,10,12,18,14,8,7,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,15.3,16.3,19.1,20.1,21.1/rA:38OOOO1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s1s9;s2s9;s2s7s10;s3s11;s4s7s8;s7;s15;s5s8s16;s3s6;s18;s19;s19;s20;s21;s22s23;s9;s10;s11;s12;s13;s13;s15;s8;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10460.inp" -scrdir="/scratch/" chk=000259141-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 000259141 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000216 0.000050 0.112771 0.027976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.044119e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2053.0982189794 268 632 268 86 86 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 38 38 38 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 0 316.18099999999976 AuxInfo=1/0/N:24,22,23,20,21,16,15,13,19,11,17,9,10,12,18,14,8,7,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,15.3,16.3,19.1,20.1,21.1/rA:38OOOO1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s1s9;s2s9;s2s7s10;s3s11;s4s7s8;s7;s15;s5s8s16;s3s6;s18;s19;s19;s20;s21;s22s23;s9;s10;s11;s12;s13;s13;s15;s8;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833499 0.000000 3.011561 3.019590 0.000000 4.936820 3.959008 6.607335 0.000000 6.447901 6.207827 7.266909 4.678985 0.000000 3.247361 4.541623 2.333852 7.911707 8.931647 0.000000 3.067839 2.385085 4.416497 2.360257 4.121495 5.866790 0.000000 5.196583 4.603408 6.481618 2.343625 2.336831 8.052002 2.361503 0.000000 1.513900 2.401946 3.087493 5.116839 7.469859 3.165189 3.594412 5.914569 0.000000 1.510680 2.399814 3.958576 3.815044 6.411745 4.411831 2.530304 4.689583 1.495450 0.000000 2.549896 1.486974 2.514034 5.161121 7.454521 3.414666 3.585455 5.920810 1.527663 2.440084 0.000000 2.523759 1.480424 4.007667 2.795600 5.591568 5.178517 1.470524 3.710006 2.448240 1.530600 2.431821 0.000000 3.268034 2.453579 1.476650 6.377372 7.914664 2.735654 4.507201 6.742035 2.631304 3.724734 1.532831 3.683600 0.000000 4.335231 3.535997 5.822234 1.262715 3.658109 7.269212 1.424006 1.396775 4.801934 3.545498 4.818819 2.473193 5.838889 0.000000 3.031849 2.850174 3.832556 3.630586 3.650768 5.445971 1.398790 2.731634 3.930487 3.186055 3.880960 2.490280 4.363273 2.470993 0.000000 4.227705 4.147432 4.847863 4.147261 2.439624 6.507910 2.423220 2.418235 5.268111 4.458714 5.225876 3.761485 5.565184 2.884575 1.371588 0.000000 5.278005 4.975149 6.199950 3.694585 1.262940 7.849117 2.861721 1.436269 6.233733 5.179662 6.217377 4.332059 6.755376 2.548211 2.463059 1.460888 0.000000 3.017608 4.082138 1.409244 7.425643 7.942724 1.255829 5.213119 7.267363 3.297334 4.293743 3.302009 4.786951 2.446377 6.634049 4.567369 5.515556 6.914352 0.000000 3.688308 5.044284 2.399914 7.965472 7.628057 2.445129 5.645560 7.382780 4.432769 5.122604 4.564964 5.577639 3.760088 7.009643 4.691448 5.316600 6.762138 1.486671 0.000000 4.423245 6.255575 3.705292 8.976871 8.531324 2.898993 6.715377 8.384453 5.230623 5.925768 5.644391 6.630240 4.932092 8.041211 5.785072 6.329010 7.732198 2.490576 1.419394 0.000000 4.252599 5.150627 2.768252 7.793908 6.749676 3.713793 5.436680 6.848075 5.144323 5.569160 5.056760 5.695188 4.244375 6.708281 4.251600 4.573395 6.021178 2.543054 1.419919 2.458836 0.000000 5.468022 7.332545 4.848991 9.739636 8.642267 4.307304 7.475687 8.852973 6.461292 6.973249 6.889916 7.615414 6.186170 8.713403 6.395317 6.665259 8.018544 3.791565 2.449439 1.409385 2.833298 0.000000 5.331894 6.418769 4.178395 8.665315 6.894786 4.891360 6.355725 7.419046 6.392413 6.674453 6.418994 6.819732 5.654501 7.505021 5.054952 5.033581 6.389895 3.825685 2.448467 2.830204 1.410275 2.452867 0.000000 5.859841 7.403918 5.038718 9.598224 7.878002 5.130501 7.317438 8.411420 6.965165 7.304385 7.222290 7.699550 6.489253 8.471441 6.078488 6.088252 7.404025 4.312678 2.826672 2.446766 2.449028 1.415630 1.415564 0.000000 2.212294 3.419379 3.676828 6.004987 8.475475 3.022106 4.636879 6.919278 1.092433 2.301104 2.285262 3.458683 3.150975 5.787346 4.967344 6.278353 7.251277 3.555312 4.755923 5.323468 5.698178 6.615751 6.920707 7.318504 0.000000 2.221134 3.410618 4.983905 3.825804 6.701926 5.154639 3.086294 4.900526 2.304210 1.092577 3.441476 2.286175 4.763098 3.768577 3.870705 5.001954 5.525099 5.159971 5.905090 6.540424 6.401144 7.526261 7.406828 7.918088 2.747517 0.000000 3.474761 2.124103 3.438213 5.493741 8.298667 4.072244 4.317897 6.593498 2.147365 3.046024 1.112988 2.995022 2.143578 5.383521 4.829501 6.175839 7.051948 4.184207 5.543895 6.571015 6.097876 7.868178 7.479026 8.265014 2.556925 3.878629 0.000000 3.480556 2.146143 4.986830 2.249876 5.981166 6.093539 2.075355 3.838134 3.142720 2.180234 3.069501 1.105353 4.446482 2.455938 3.360701 4.491453 4.765197 5.802191 6.663418 7.703635 6.788879 8.707269 7.912403 8.801381 4.008276 2.566834 3.276423 0.000000 4.149424 2.594200 2.053946 6.502074 7.937036 3.716775 4.735080 6.814425 3.536786 4.435251 2.160890 4.029321 1.101219 5.970392 4.591141 5.696729 6.821592 3.274316 4.417716 5.692004 4.627229 6.859504 6.007569 6.994264 4.142003 5.502547 2.522543 4.681443 0.000000 3.806946 3.406128 2.119683 7.284129 8.969164 2.370670 5.490452 7.774992 2.974615 4.319412 2.166704 4.538440 1.105084 6.820496 5.380072 6.592203 7.805455 2.551593 3.993579 4.960256 4.743823 6.299952 6.131340 6.797298 3.110105 5.261664 2.412489 5.232371 1.815163 0.000000 2.438721 2.557321 2.784968 4.462254 4.593930 4.414428 2.103583 3.819663 3.349429 3.010217 3.256771 2.614173 3.487244 3.414131 1.091704 2.171684 3.476766 3.486617 3.660722 4.820180 3.335285 5.541175 4.315948 5.329808 4.343998 3.867726 4.309877 3.660253 3.822259 4.464390 0.000000 6.126703 5.471353 7.490833 2.539461 2.523766 9.048903 3.283599 1.025232 6.793633 5.502590 6.811606 4.521485 7.694780 2.058648 3.756864 3.345638 2.101712 8.285907 8.399834 9.379838 7.846756 9.813515 8.365125 9.343840 7.773212 5.589922 7.407412 4.456336 7.732544 8.724264 4.844535 0.000000 4.675741 4.826566 4.887974 5.237288 2.735057 6.535853 3.413963 3.413900 5.818739 5.194041 5.759767 4.638121 5.840067 3.974599 2.148336 1.090028 2.195786 5.441709 4.970964 5.924191 4.017707 6.071645 4.237760 5.319176 6.781568 5.783556 6.776305 5.462982 5.962690 6.827447 2.534250 4.261136 0.000000 4.499460 6.504774 4.048358 9.308231 9.308353 2.561331 7.136855 8.956366 5.116969 5.958608 5.678532 6.853081 5.039896 8.477673 6.372347 7.060919 8.437732 2.665536 2.169374 1.094854 3.441772 2.188488 3.924822 3.448012 4.983254 6.491960 6.495808 7.875527 5.913419 4.859999 5.395825 9.946794 6.773270 0.000000 4.217541 4.500672 2.401647 7.205540 6.227653 4.017130 4.870312 6.257041 4.977758 5.336402 4.616876 5.181002 3.792226 6.117374 3.688788 4.028647 5.464006 2.762610 2.176346 3.445473 1.093938 3.927122 2.183359 3.445672 5.682779 6.260641 5.639688 6.235561 3.961695 4.474249 2.806892 7.252159 3.541695 4.335760 0.000000 6.227220 8.283076 5.827051 10.599467 9.498734 4.971511 8.388380 9.738187 7.209496 7.729649 7.762607 8.496189 7.100704 9.600721 7.349868 7.602824 8.911861 4.663630 3.442181 2.174020 3.928435 1.095140 3.445088 2.180734 7.243014 8.186290 8.705902 9.571844 7.828555 7.117615 6.524984 10.677871 7.011555 2.525184 5.022260 0.000000 6.017073 6.808973 4.819956 8.794932 6.490720 5.852553 6.553011 7.315270 7.102201 7.249872 7.012384 7.201608 6.266855 7.581397 5.180953 4.898050 6.152782 4.713730 3.441632 3.925457 2.174481 3.444632 1.095262 2.179864 7.733999 7.994026 8.076740 8.261196 6.470130 6.852452 4.603141 8.209192 3.958066 5.020077 2.516962 4.349032 0.000000 6.831139 8.395985 6.106834 10.369140 8.236629 6.205390 8.138108 9.018134 7.999562 8.255328 8.282215 8.630693 7.566308 9.209578 6.857371 6.690386 7.913483 5.408304 3.922364 3.438836 3.440526 2.180467 2.180108 1.095693 8.357448 8.818556 9.336396 9.724384 8.038238 7.888551 6.205782 9.903250 5.828144 4.355851 4.351295 2.511308 2.509439 0.000000 C16H14N2O6 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 0 316.18099999999976 AuxInfo=1/0/N:24,22,23,20,21,16,15,13,19,11,17,9,10,12,18,14,8,7,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,15.3,16.3,19.1,20.1,21.1/rA:38OOOO1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s1s9;s2s9;s2s7s10;s3s11;s4s7s8;s7;s15;s5s8s16;s3s6;s18;s19;s19;s20;s21;s22s23;s9;s10;s11;s12;s13;s13;s15;s8;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3387694 0.1690025 0.1246350 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= 14878 NPrTT= 77574 LenC2= 12803 LenP2D= 40482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.04D-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= 262 262 262 262 262 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1177.04108694063 -1176.48335353933 0.557733401293 -1177.15678638896 -0.673432849625 -1177.46440278700 -0.307616398040 -1177.47678083302 -0.012378046019 -1177.48535087068 -0.008570037659 -1177.48591354642 -0.000562675746 -1177.48603818900 -0.000124642576 -1177.48607193627 -0.000033747271 -1177.48607962906 -0.000007692792 -1177.48616881243 -0.000089183364 -1177.48616853428 0.000000278142 -1177.48616938168 -0.000000847397 -1177.48616958762 -0.000000205937 -1177.48616965561 -0.000000067988 -1177.48616966145 -0.000000005842 -1177.48616966164 -0.000000000188 -1177.48616966171 -0.000000000075 -1177.48616966166 0.000000000055 -1177.48616966 19 1.172182207345e+03 -6.858625856366e+03 2.455859260380e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418908. 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 6.02D+02 1.25D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.54D+02 2.81D+00. 114 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.30D+00 1.31D-01. 114 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 9.17D-04 3.83D-03. 104 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 2.44D-07 4.02D-05. 17 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 2.76D-11 3.82D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 4.31D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 580 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.296 3.765 251.901 18.493 -5.343 130.231 352.398 -0.057 538.484 54.677 -32.779 243.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4257.200S 2018-02-21T10:47:34.000+01:00 -18.81996 -18.80845 -18.80239 -18.77245 -18.76157 -18.74736 -14.08189 -14.05810 -10.05827 -10.04165 -10.02400 -10.02058 -9.99740 -9.99397 -9.99283 -9.98089 -9.97338 -9.93841 -9.92808 -9.92683 -9.92543 -9.92460 -9.92418 -9.92242 -1.02426 -1.01580 -0.99719 -0.96672 -0.95751 -0.94305 -0.90652 -0.85927 -0.79751 -0.75197 -0.73309 -0.70951 -0.69577 -0.69375 -0.66159 -0.63710 -0.61472 -0.59484 -0.57623 -0.56794 -0.55687 -0.52916 -0.52530 -0.51107 -0.50139 -0.48996 -0.47078 -0.45878 -0.45472 -0.44576 -0.44373 -0.42634 -0.42342 -0.41694 -0.41325 -0.40290 -0.39801 -0.39779 -0.39162 -0.38378 -0.37945 -0.37221 -0.35934 -0.35861 -0.35138 -0.33720 -0.33284 -0.33048 -0.32384 -0.32278 -0.31169 -0.30957 -0.27634 -0.25836 -0.25061 -0.24901 -0.24661 -0.24504 -0.24449 -0.24164 -0.21993 -0.21585 -0.09806 -0.08018 -0.05476 -0.04602 -0.01251 -0.00717 -0.00044 0.02636 0.04149 0.05557 0.06180 0.06451 0.07789 0.08541 0.08901 0.09433 0.10071 0.10265 0.10805 0.11262 0.11821 0.12487 0.12930 0.13626 0.13912 0.14484 0.14810 0.15795 0.16063 0.16583 0.17399 0.18136 0.19229 0.19379 0.19916 0.20291 0.21116 0.22478 0.23351 0.23897 0.25565 0.25821 0.26338 0.27072 0.27616 0.27847 0.27933 0.28905 0.29314 0.29676 0.30161 0.30477 0.30763 0.31210 0.31592 0.32326 0.32891 0.33590 0.33628 0.34070 0.34775 0.35444 0.35667 0.35870 0.36481 0.37138 0.37756 0.38357 0.38621 0.39574 0.40081 0.40834 0.41692 0.42147 0.42536 0.43121 0.44038 0.44216 0.45140 0.45634 0.46474 0.46815 0.48180 0.49969 0.50841 0.52230 0.52915 0.53059 0.54234 0.55274 0.56734 0.57985 0.58741 0.60170 0.61374 0.61905 0.63300 0.65642 0.66040 0.69044 0.70450 0.71101 0.72844 0.73539 0.74147 0.76004 0.77003 0.77184 0.78332 0.79036 0.81551 0.82546 0.83842 0.84153 0.85738 0.86506 0.88247 0.89252 0.90091 0.90779 0.92136 0.92474 0.93020 0.94318 0.95261 0.97792 0.99088 0.99821 1.00189 1.00858 1.02297 1.04208 1.05752 1.07143 1.09163 1.10935 1.11912 1.13102 1.13741 1.16298 1.17571 1.20882 1.23196 1.26530 1.29160 1.33427 1.33789 1.37083 1.37250 1.43638 1.48864 1.49603 1.61663 1.65736 1.69600 1.71282 1.75507 1.83306 22.26050 22.29218 22.38024 22.39611 22.46837 22.48321 22.49925 22.51971 22.53973 22.57615 22.58410 22.59894 22.65351 22.66724 22.68469 22.75807 31.44512 31.46682 41.45991 41.52118 41.52790 41.53894 41.55387 41.56354 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 O O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.273343 -0.270856 -0.277187 -0.268423 -0.244974 -0.263473 -0.190416 -0.401929 -0.147358 -0.147710 0.007977 -0.055727 -0.349832 0.222655 0.000764 -0.328088 0.155407 0.235172 0.240993 -0.345177 -0.332788 -0.217506 -0.223180 -0.219906 0.278340 0.275305 0.218618 0.277524 0.254272 0.232856 0.301957 0.360179 0.253651 0.269459 0.264819 0.235935 0.236030 0.235960 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 O O O O O O N N C C C C C C C C C C C C C C C C -0.273343 -0.270856 -0.277187 -0.268423 -0.244974 -0.263473 -0.190416 -0.041750 0.130982 0.127596 0.226595 0.221797 0.137295 0.222655 0.302720 -0.074437 0.155407 0.235172 0.240993 -0.075719 -0.067968 0.018429 0.012850 0.016054 0.00000 1.45952358e+00 -1.40844863e+00 8.67483676e-02 2.11295557e+02 3.76463835e+00 2.51901360e+02 1.84927543e+01 -5.34274170e+00 1.30230705e+02 -6.5710 -0.0006 -0.0003 0.0002 3.4682 6.9576 11.9184 24.1008 27.0675 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9149 23.8294 26.8652 37.0053 50.5344 75.7278 81.0899 139.5491 146.0537 163.1042 171.6048 177.8608 195.6811 240.3128 258.9967 296.1806 325.6674 359.0225 376.2575 380.0387 392.3109 401.9069 440.0066 460.2845 469.1787 516.4861 546.7301 589.3401 593.0902 613.8029 650.9987 676.8042 686.4152 695.1644 701.0024 702.6064 745.4457 751.1828 768.1269 776.9198 783.9355 795.6325 797.4561 806.8671 817.1202 834.2093 865.8600 878.0686 914.2024 943.5609 944.7965 947.5164 953.7867 957.2418 990.4884 997.7180 1010.5595 1014.4205 1021.6736 1038.5468 1047.2793 1065.6674 1080.1676 1089.3241 1092.4654 1175.4221 1180.2983 1182.9205 1193.2614 1209.8478 1240.6980 1242.0110 1253.4725 1269.1356 1285.2987 1291.1341 1315.7367 1325.8814 1333.0101 1360.6040 1363.4886 1381.0859 1383.6164 1390.8594 1424.5814 1431.1708 1438.4960 1478.3051 1585.3109 1601.7483 1611.3802 1627.0163 1643.0635 1669.5810 2952.6790 3030.6074 3036.8864 3113.1747 3132.5849 3144.3061 3156.5398 3161.8573 3167.7013 3176.2575 3178.8476 3193.6859 3216.4764 3524.2184 7.3749 6.6821 4.8113 5.3348 6.4256 7.3554 9.4480 6.9793 6.1887 5.5110 7.5872 6.7949 6.2478 8.7618 7.7450 6.1546 6.3953 2.8453 5.5842 8.8923 3.8856 2.8353 3.7856 4.8098 5.3451 6.6706 7.4704 6.5080 5.7746 6.4395 6.1022 5.2556 3.4689 4.5923 1.9756 1.8225 8.0529 4.8954 2.0357 4.9417 5.1836 2.4056 4.4203 1.9462 4.9552 2.7539 1.2444 4.6641 2.5258 2.1214 2.9788 1.6382 3.2669 1.4170 5.9614 1.4002 1.3305 3.7901 2.2226 2.2008 1.3169 2.2772 2.0694 1.7679 2.6412 1.0580 2.1301 1.1351 2.1165 2.0773 1.4335 1.9593 1.6750 1.3031 1.8216 1.3429 1.3282 2.5253 2.1254 1.6528 2.6278 1.4255 1.5441 9.6110 2.3108 1.0988 2.2339 2.2829 6.5499 5.3981 6.1001 10.0257 10.9762 5.9789 1.0824 1.0608 1.0849 1.1042 1.0856 1.0890 1.0936 1.0897 1.0967 1.0997 1.0990 1.0906 1.0991 1.0770 0.0005 0.0022 0.0020 0.0043 0.0097 0.0249 0.0366 0.0801 0.0778 0.0864 0.1316 0.1266 0.1410 0.2981 0.3061 0.3181 0.3996 0.2161 0.4658 0.7567 0.3523 0.2698 0.4318 0.6004 0.6932 1.0484 1.3157 1.3318 1.1968 1.4294 1.5237 1.4184 0.9630 1.3075 0.5720 0.5301 2.6365 1.6275 0.7077 1.7574 1.8769 0.8972 1.6562 0.7465 1.9493 1.1291 0.5497 2.1187 1.2437 1.1128 1.5666 0.8666 1.7510 0.7650 3.4459 0.8212 0.8006 2.2979 1.3669 1.3986 0.8510 1.5237 1.4226 1.2360 1.8573 0.8612 1.7483 0.9359 1.7756 1.7915 1.3001 1.7808 1.5505 1.2367 1.7730 1.3190 1.3547 2.6156 2.2252 1.8028 2.8783 1.6020 1.7417 10.9544 2.7630 1.3260 2.7236 2.9395 9.6987 8.1597 9.3322 15.6368 17.4587 9.8194 5.5600 5.7402 5.8954 6.3052 6.2769 6.3436 6.4198 6.4184 6.4837 6.5366 6.5433 6.5542 6.6996 7.8812 0.6040 0.2624 2.8788 1.9109 1.2784 2.3233 1.1289 2.0641 0.9291 0.8449 3.0543 6.2329 5.2233 1.7219 0.4278 17.1148 14.2424 10.1472 10.0041 15.7845 2.4984 0.0053 0.2295 11.9506 8.6186 6.3013 21.2499 13.4240 0.7819 0.5675 2.8602 10.5459 10.7183 3.9634 38.8038 93.3384 4.3234 6.9078 22.1046 30.3183 38.2241 22.1563 13.4225 108.8641 4.6842 12.3676 0.4636 7.5734 26.2183 4.4150 3.8250 10.7701 85.0272 7.5886 2.9537 0.1633 0.8196 142.6089 79.8245 78.5342 0.7861 19.8402 39.6281 6.6600 86.0195 0.2579 24.9582 29.8047 17.6836 35.3884 89.3330 121.7406 146.2380 8.5164 67.5889 13.2524 1.7789 70.4138 57.6705 21.3648 7.0935 8.1502 4.7804 3.0240 94.7071 30.6164 15.9536 5.4651 26.5992 41.5814 12.7958 172.5886 307.0234 739.3407 48.5699 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