Gaussian 09 GINC-KIMIK2026 CBGUSER 000180058 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.15749999999986 0 1 AuxInfo=1/0/N:11,12,20,17,18,13,8,15,9,6,19,16,10,14,7,5,2,3,1,4/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:36OOOOO1CCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s8;s1s9;s7;s7;s9;s3s10;s13;s4s14s15;s15;s17;s4s5s18;s3;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s2;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13106.inp" -scrdir="/scratch/" chk=000180058.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 000180058 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 15 15 17 17 18 18 20 20 20 6 10 7 31 14 20 16 19 19 7 8 21 11 12 9 22 23 10 13 14 24 25 26 27 28 29 15 30 16 16 17 18 32 19 33 34 35 36 1.4918 1.379 1.4387 0.9814 1.3737 1.4537 1.3608 1.4453 1.1995 1.5583 1.5441 1.107 1.5265 1.5271 1.4985 1.1136 1.1039 1.4328 1.3704 1.388 1.0995 1.0979 1.0945 1.0969 1.1005 1.0934 1.4244 1.0882 1.4338 1.4093 1.4449 1.3512 1.0934 1.4525 1.0916 1.0928 1.0957 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 14 16 1 1 1 7 7 8 2 2 2 6 6 11 6 6 6 9 9 22 8 8 10 1 1 9 7 7 7 24 24 25 7 7 7 27 27 28 9 9 15 3 3 10 13 13 16 4 4 14 15 15 18 17 17 19 4 4 5 3 3 3 34 34 35 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 10 31 20 19 7 8 21 8 21 21 6 11 12 11 12 12 9 22 23 22 23 23 10 13 13 9 14 14 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 10 16 16 16 17 17 14 15 15 18 32 32 19 33 33 5 18 18 34 35 36 35 36 36 107.9473 110.6949 115.2057 120.582 106.6054 107.0185 103.2381 114.2321 111.5169 113.2734 109.2276 109.648 103.6971 110.8985 110.2749 112.8198 103.924 111.02 111.9051 110.9045 112.3203 106.8527 108.2188 130.9851 120.7877 112.8176 124.7652 122.407 111.6169 110.6171 112.2534 107.2583 107.234 107.622 111.655 110.0319 112.4018 105.9663 108.7018 107.81 118.8301 121.5936 119.5763 127.9634 115.7866 116.1059 119.907 122.3045 117.7879 115.5026 122.5495 121.9478 120.5394 118.0426 121.4179 121.9899 122.915 115.095 111.8608 116.5488 131.5903 110.0402 110.5217 101.3704 111.5028 111.3857 111.5928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 31 31 31 20 20 14 14 14 19 19 16 16 1 1 1 8 8 8 21 21 21 1 1 1 7 7 7 21 21 21 2 2 2 6 6 6 12 12 12 2 2 2 6 6 6 11 11 11 6 6 22 22 23 23 8 8 13 13 8 8 10 10 1 1 9 9 9 9 30 30 3 3 10 10 13 13 17 17 13 13 16 16 15 15 32 32 17 17 33 33 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 10 10 7 7 7 14 14 20 20 20 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 8 21 9 14 6 11 12 10 16 34 35 36 14 15 5 18 2 11 12 2 11 12 2 11 12 9 22 23 9 22 23 9 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 13 10 13 10 13 1 14 1 14 15 30 15 30 3 16 3 16 16 17 16 17 4 15 4 15 4 14 4 14 18 32 18 32 19 33 19 33 4 5 4 5 -125.007 -2.3786 117.3901 1.0574 -177.8022 -63.7821 57.9311 178.6536 35.4774 -149.0921 62.0966 -61.4865 -179.9165 -179.5893 0.2603 -179.6878 0.2023 79.1478 -41.8067 -167.5122 -38.8315 -159.786 74.5084 -168.8627 70.1828 -55.5227 2.7161 -116.5645 124.1435 120.4592 1.1786 -118.1134 -110.3848 130.3346 11.0426 -70.5648 48.7788 169.0055 50.1411 169.4847 -70.2886 174.4107 -66.2457 53.981 59.9046 -57.4682 -177.6285 -56.928 -174.3008 65.5389 178.4608 61.088 -59.0723 -2.1325 178.9412 117.2269 -61.6994 -123.2823 57.7914 0.755 179.6453 179.8115 -1.2982 179.543 -0.4793 0.7302 -179.2921 -5.1532 179.4287 176.0919 0.6739 0.3685 -179.9381 -179.6096 0.0837 4.3122 -175.5384 -179.6987 0.4507 179.175 -0.985 -0.532 179.308 -179.3664 0.7191 0.3331 -179.5813 0.1261 -179.8425 -179.9624 0.0691 -0.3943 179.4694 179.5766 -0.5598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10242 LenP2D= 33226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.22D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00230 0.00390 0.00665 0.00867 0.01028 0.01282 0.01387 0.01401 0.01578 0.01710 0.01812 0.01885 0.01944 0.01998 0.02017 0.02055 0.02149 0.02194 0.02221 0.03155 0.04041 0.04330 0.04360 0.04394 0.05519 0.05555 0.05734 0.05797 0.05950 0.06239 0.06786 0.08075 0.08518 0.09169 0.10017 0.10682 0.15263 0.15612 0.15837 0.15920 0.15975 0.16000 0.16000 0.16001 0.16014 0.16016 0.16043 0.16096 0.16112 0.16302 0.16739 0.17797 0.21029 0.22402 0.23453 0.23757 0.24362 0.24686 0.24821 0.24993 0.25004 0.26233 0.27185 0.27826 0.29511 0.30110 0.31029 0.32088 0.32712 0.32870 0.33016 0.33276 0.33623 0.33882 0.33963 0.34026 0.34142 0.34232 0.34348 0.34419 0.34465 0.34603 0.34901 0.35023 0.35399 0.36212 0.37277 0.37824 0.38883 0.39394 0.40248 0.41556 0.42212 0.46566 0.47435 0.49707 0.50113 0.51135 0.53922 0.56883 0.99823 RFO step: Lambda=-1.20359607D-07. 1 2 0.00072455 0.00000066 0.00000045 0.00000003 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 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 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 2.88320 2.65810 2.79548 1.87764 2.63107 2.79519 2.63442 2.76827 2.35257 2.92813 2.93544 2.09167 2.91940 2.90634 2.87434 2.09112 2.08414 2.68389 2.63306 2.66887 2.08659 2.08484 2.08949 2.08400 2.08427 2.08760 2.69804 2.06949 2.69860 2.70440 2.73062 2.60469 2.07220 2.75792 2.06484 2.09032 2.08458 2.07794 1.86566 1.87659 2.05320 2.12958 1.86746 1.83824 1.84327 2.02235 1.92643 1.95283 1.89550 1.92111 1.83691 1.93576 1.92670 1.94485 1.80498 1.91388 1.94553 1.92825 1.97307 1.89675 1.89234 2.29017 2.09827 1.96661 2.16553 2.15092 1.93759 1.90683 1.94305 1.89649 1.88605 1.89270 1.93778 1.90475 1.93962 1.88180 1.90339 1.89512 2.07733 2.11973 2.08609 2.19895 2.06120 2.02099 2.08997 2.14516 2.04804 2.03561 2.11868 2.12885 2.12640 2.06577 2.09102 2.13117 2.13282 2.01919 2.03718 2.01245 2.23354 1.92360 1.94314 1.82393 1.91891 1.91862 1.93383 -2.45614 -0.29472 1.77437 0.16553 -2.99265 -1.06479 1.05748 -3.12806 0.78962 -2.42379 1.04045 -1.09374 3.10103 3.13746 0.00629 -3.13508 0.00255 1.09978 -1.01351 3.10530 -0.94381 -3.05710 1.06171 3.09712 0.98384 -1.18054 0.30594 -1.75096 2.43103 2.36576 0.30886 -1.79234 -1.68819 2.53809 0.43689 -1.10537 0.98586 3.07580 0.99274 3.08397 -1.10928 -3.13646 -1.04523 1.04471 0.99028 -1.08161 3.11211 -1.05188 -3.12377 1.06996 3.07217 1.00028 -1.08918 -0.21818 2.99993 1.82867 -1.23641 -2.32467 0.89344 0.03832 -3.08684 3.11332 -0.01184 3.06660 -0.06548 0.00904 -3.12305 -0.04516 -3.11638 3.07813 0.00690 -0.00220 3.13535 3.13007 -0.01557 0.07524 -3.07684 -3.13088 0.00022 3.12811 -0.00249 -0.00966 -3.14027 -3.13344 0.00791 0.00420 -3.13763 0.00478 -3.14033 -3.13657 0.00150 -0.00805 3.12906 3.13685 -0.00923 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00006 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00004 0.00005 -0.00003 0.00005 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00005 0.00002 0.00002 -0.00012 0.00001 0.00009 -0.00004 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00008 0.00004 -0.00003 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00012 -0.00006 0.00000 0.00003 -0.00010 -0.00003 -0.00014 0.00003 0.00005 0.00006 0.00003 0.00004 -0.00003 0.00000 -0.00005 0.00002 0.00002 -0.00003 -0.00003 0.00012 0.00000 0.00001 -0.00007 0.00003 -0.00008 -0.00010 0.00004 0.00006 0.00004 0.00000 0.00001 -0.00001 0.00010 -0.00008 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 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0.00027 -0.00002 -0.00002 0.00017 -0.00002 -0.00005 0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00006 0.00008 -0.00002 0.00005 0.00000 -0.00004 0.00002 0.00000 0.00004 0.00001 0.00005 0.00007 -0.00025 0.00003 0.00000 0.00000 -0.00004 -0.00002 0.00000 0.00005 -0.00006 -0.00012 0.00008 -0.00002 0.00002 0.00009 0.00005 0.00024 -0.00010 -0.00007 -0.00010 -0.00001 -0.00003 0.00007 -0.00005 0.00010 -0.00011 0.00001 0.00005 -0.00001 -0.00018 0.00002 0.00005 0.00008 -0.00005 0.00010 0.00011 -0.00003 -0.00009 -0.00004 0.00003 -0.00002 -0.00001 -0.00035 0.00028 0.00007 0.00001 0.00002 -0.00003 0.00006 0.00000 -0.00007 0.00003 0.00000 -0.00003 0.00006 -0.00009 0.00002 -0.00001 -0.00010 0.00012 -0.00003 -0.00009 0.00011 0.00010 -0.00002 -0.00008 0.00064 0.00062 0.00066 -0.00058 -0.00041 -0.00042 -0.00055 -0.00046 0.00188 0.00187 0.00018 0.00013 0.00020 -0.00002 -0.00006 -0.00029 0.00023 -0.00009 0.00011 -0.00001 -0.00008 0.00012 0.00000 -0.00013 0.00007 -0.00005 -0.00042 -0.00048 -0.00056 -0.00043 -0.00049 -0.00058 -0.00041 -0.00047 -0.00055 0.00013 0.00018 0.00016 -0.00003 0.00002 0.00000 0.00005 0.00010 0.00008 -0.00031 -0.00031 -0.00039 -0.00030 -0.00030 -0.00038 -0.00036 -0.00035 -0.00043 0.00010 0.00027 0.00037 0.00055 0.00023 0.00041 0.00031 0.00015 0.00016 0.00000 -0.00001 -0.00015 0.00018 0.00005 -0.00039 -0.00039 -0.00020 -0.00020 -0.00015 -0.00005 -0.00001 0.00008 0.00022 0.00026 0.00019 0.00024 -0.00002 -0.00007 -0.00011 -0.00016 0.00002 0.00006 0.00011 0.00015 0.00006 0.00005 0.00002 0.00001 -0.00023 0.00036 -0.00021 0.00037 0.00003 -0.00003 0.00002 0.00000 0.00007 0.00007 -0.00004 0.00022 0.00000 0.00000 0.00005 -0.00001 0.00004 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00007 -0.00003 0.00004 0.00000 -0.00006 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00021 0.00000 -0.00002 0.00004 -0.00004 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00003 -0.00002 0.00006 -0.00002 0.00002 0.00010 -0.00007 -0.00002 -0.00004 0.00002 0.00001 0.00003 -0.00005 0.00005 -0.00009 0.00003 0.00001 -0.00004 -0.00006 0.00002 0.00006 0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00025 0.00020 0.00004 0.00001 0.00000 -0.00002 0.00006 0.00000 -0.00006 0.00003 0.00002 -0.00005 0.00003 -0.00006 0.00003 -0.00004 -0.00005 0.00010 -0.00002 -0.00005 0.00006 0.00007 -0.00001 -0.00004 0.00041 0.00042 0.00045 -0.00033 -0.00031 -0.00008 -0.00013 -0.00014 0.00164 0.00158 0.00019 0.00016 0.00020 -0.00025 -0.00023 -0.00108 0.00069 0.00032 0.00036 0.00036 0.00029 0.00033 0.00033 0.00025 0.00029 0.00029 -0.00034 -0.00037 -0.00042 -0.00035 -0.00038 -0.00042 -0.00033 -0.00036 -0.00040 -0.00011 -0.00010 -0.00015 -0.00017 -0.00017 -0.00022 -0.00013 -0.00012 -0.00017 -0.00038 -0.00040 -0.00042 -0.00038 -0.00039 -0.00041 -0.00038 -0.00040 -0.00041 0.00016 0.00026 0.00027 0.00037 0.00025 0.00035 0.00011 0.00009 0.00003 0.00000 0.00001 -0.00003 0.00012 0.00008 -0.00022 -0.00016 -0.00019 -0.00013 -0.00010 0.00006 -0.00006 0.00010 0.00024 0.00022 0.00017 0.00015 -0.00006 -0.00004 -0.00021 -0.00019 -0.00001 0.00014 0.00015 0.00030 0.00037 0.00029 0.00021 0.00014 -0.00076 0.00125 -0.00069 0.00132 2.88323 2.65807 2.79550 1.87764 2.63115 2.79526 2.63438 2.76849 2.35257 2.92813 2.93549 2.09167 2.91944 2.90634 2.87435 2.09109 2.08414 2.68386 2.63309 2.66886 2.08658 2.08485 2.08948 2.08400 2.08427 2.08761 2.69804 2.06950 2.69856 2.70447 2.73059 2.60473 2.07220 2.75786 2.06484 2.09033 2.08460 2.07794 1.86567 1.87658 2.05300 2.12958 1.86743 1.83828 1.84323 2.02235 1.92642 1.95286 1.89546 1.92111 1.83693 1.93574 1.92675 1.94483 1.80500 1.91397 1.94546 1.92823 1.97303 1.89676 1.89234 2.29020 2.09822 1.96666 2.16545 2.15095 1.93761 1.90679 1.94299 1.89651 1.88611 1.89271 1.93776 1.90477 1.93964 1.88182 1.90336 1.89512 2.07735 2.11973 2.08607 2.19870 2.06140 2.02103 2.08998 2.14517 2.04803 2.03566 2.11868 2.12879 2.12643 2.06579 2.09097 2.13120 2.13277 2.01921 2.03714 2.01240 2.23364 1.92357 1.94308 1.82399 1.91897 1.91861 1.93379 -2.45572 -0.29430 1.77482 0.16520 -2.99296 -1.06486 1.05735 -3.12820 0.79127 -2.42222 1.04065 -1.09358 3.10123 3.13721 0.00607 -3.13616 0.00325 1.10009 -1.01315 3.10565 -0.94353 -3.05676 1.06204 3.09737 0.98413 -1.18025 0.30560 -1.75133 2.43061 2.36541 0.30847 -1.79276 -1.68852 2.53773 0.43649 -1.10548 0.98576 3.07565 0.99256 3.08380 -1.10950 -3.13659 -1.04535 1.04453 0.98990 -1.08201 3.11170 -1.05226 -3.12416 1.06955 3.07179 0.99989 -1.08959 -0.21802 3.00019 1.82894 -1.23604 -2.32442 0.89379 0.03843 -3.08675 3.11335 -0.01184 3.06661 -0.06551 0.00915 -3.12297 -0.04538 -3.11654 3.07794 0.00677 -0.00230 3.13542 3.13001 -0.01547 0.07549 -3.07662 -3.13071 0.00037 3.12805 -0.00253 -0.00987 -3.14046 -3.13346 0.00805 0.00435 -3.13734 0.00515 -3.14004 -3.13636 0.00164 -0.00881 3.13031 3.13616 -0.00791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000014 0.005365 0.000725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.787675e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 15 15 17 17 18 18 20 20 20 6 10 7 31 14 20 16 19 19 7 8 21 11 12 9 22 23 10 13 14 24 25 26 27 28 29 15 30 16 16 17 18 32 19 33 34 35 36 1.5257 1.4066 1.4793 0.9936 1.3923 1.4792 1.3941 1.4649 1.2449 1.5495 1.5534 1.1069 1.5449 1.538 1.521 1.1066 1.1029 1.4203 1.3934 1.4123 1.1042 1.1032 1.1057 1.1028 1.1029 1.1047 1.4277 1.0951 1.428 1.4311 1.445 1.3783 1.0966 1.4594 1.0927 1.1062 1.1031 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 14 16 1 1 1 7 7 8 2 2 2 6 6 11 6 6 6 9 9 22 8 8 10 1 1 9 7 7 7 24 24 25 7 7 7 27 27 28 9 9 15 3 3 10 13 13 16 4 4 14 15 15 18 17 17 19 4 4 5 3 3 3 34 34 35 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 10 31 20 19 7 8 21 8 21 21 6 11 12 11 12 12 9 22 23 22 23 23 10 13 13 9 14 14 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 10 16 16 16 17 17 14 15 15 18 32 32 19 33 33 5 18 18 34 35 36 35 36 36 106.8942 107.5207 117.64 122.0157 106.9975 105.3236 105.6119 115.8723 110.3761 111.8887 108.6041 110.0717 105.247 110.9109 110.3916 111.4317 103.4177 109.6571 111.4706 110.4807 113.0486 108.6756 108.4228 131.2168 120.2218 112.6785 124.0758 123.2384 111.016 109.2535 111.3287 108.6607 108.0626 108.4436 111.0265 109.1339 111.1322 107.8194 109.056 108.5826 119.0221 121.4517 119.5241 125.9907 118.0981 115.7941 119.7465 122.9089 117.3442 116.6316 121.3913 121.9743 121.8336 118.3597 119.8068 122.1072 122.2017 115.6909 116.722 115.305 127.9726 110.2139 111.3335 104.5037 109.9453 109.929 110.8003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 31 31 31 20 20 14 14 14 19 19 16 16 1 1 1 8 8 8 21 21 21 1 1 1 7 7 7 21 21 21 2 2 2 6 6 6 12 12 12 2 2 2 6 6 6 11 11 11 6 6 22 22 23 23 8 8 13 13 8 8 10 10 1 1 9 9 9 9 30 30 3 3 10 10 13 13 17 17 13 13 16 16 15 15 32 32 17 17 33 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 6 6 6 10 10 7 7 7 14 14 20 20 20 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 8 21 9 14 6 11 12 10 16 34 35 36 14 15 5 18 2 11 12 2 11 12 2 11 12 9 22 23 9 22 23 9 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 13 10 13 10 13 1 14 1 14 15 30 15 30 3 16 3 16 16 17 16 17 4 15 4 15 4 14 4 14 18 32 18 32 19 33 19 33 4 5 4 -140.7263 -16.886 101.6637 9.4844 -171.4665 -61.0077 60.5894 -179.2247 45.2422 -138.8731 59.6135 -62.6665 177.6759 179.7631 0.3605 -179.6267 0.1464 63.0125 -58.0696 177.9205 -54.0766 -175.1587 60.8314 177.4521 56.37 -67.6399 17.5291 -100.3227 139.2878 135.5479 17.6961 -102.6934 -96.7264 145.4218 25.0322 -63.3332 56.4856 176.2303 56.8796 176.6985 -63.5569 -179.7061 -59.8873 59.8574 56.7386 -61.9717 178.3109 -60.2683 -178.9786 61.304 176.0223 57.3121 -62.4053 -12.5006 171.8835 104.7748 -70.8411 -133.1938 51.1903 2.1957 -176.8627 178.3801 -0.6783 175.7031 -3.752 0.5177 -178.9374 -2.5873 -178.5555 176.3638 0.3956 -0.1261 179.6424 179.3396 -0.8919 4.3111 -176.2901 -179.3864 0.0123 179.2277 -0.1427 -0.5535 -179.9239 -179.533 0.4531 0.2407 -179.7732 0.2738 -179.9278 -179.7121 0.0862 -0.4611 179.2818 179.7283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 260.15749999999986 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|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 1.13233 0.85929 0.94277 0.92268 0.98852 1.15460 1.29197 0.20412 0.35183 0.44972 1.13230 0.85948 0.94196 0.91585 1.16263 1.23141 1.06700 0.36159 0.45385 0.31963 1.13231 0.85936 0.94673 0.89609 1.24336 0.98633 1.21349 0.37323 0.18099 0.39571 1.13237 0.85921 0.95741 0.88632 1.00422 1.21710 1.21706 0.12730 0.36045 0.43727 1.13245 0.85919 0.97676 0.82811 1.17459 1.20749 1.02893 0.28677 0.31491 0.35335 1.17452 0.81384 0.74851 0.58811 0.82169 0.76100 0.94665 0.01938 0.02295 0.21367 1.17448 0.81398 0.75173 0.42510 0.87714 0.89897 0.73707 0.01225 0.03168 -0.01369 1.17418 0.81415 0.71843 0.67357 0.86598 0.89446 0.94897 0.10017 0.15607 0.23311 1.17429 0.81385 0.75098 0.38788 0.91811 0.89111 0.81806 -0.07044 -0.21496 0.21495 1.17433 0.81376 0.76682 0.33275 0.80853 0.92386 0.84737 0.00738 0.06233 0.19907 1.17419 0.81424 0.72487 0.69878 0.93518 0.87001 0.93145 0.22606 0.13309 0.25223 1.17420 0.81424 0.72636 0.69203 0.89057 0.91018 0.93277 0.17493 0.20047 0.22205 1.17428 0.81399 0.74232 0.58313 0.91252 0.94372 0.79638 0.22337 0.21860 0.24480 1.17424 0.81389 0.75981 0.28764 0.93721 0.78631 0.87694 0.10922 -0.02101 0.21879 1.17422 0.81394 0.74787 0.39614 0.92253 0.90189 0.83366 -0.11924 -0.36689 0.21951 1.17431 0.81373 0.76625 0.36900 0.81873 0.92253 0.83352 0.01765 0.05929 0.19324 1.17441 0.81394 0.76116 0.51347 0.92597 0.95843 0.72825 0.00654 0.17313 0.21837 1.17429 0.81415 0.74985 0.51809 0.95926 0.88375 0.81282 0.11492 0.05625 0.24695 1.17454 0.81387 0.80355 0.22542 0.79046 0.92351 0.77641 0.08901 0.15137 0.15810 1.17433 0.81425 0.75159 0.68712 0.89067 0.88107 0.87970 0.13773 0.15935 0.15175 0.51691 0.23990 0.50078 0.22320 0.51121 0.24874 0.50974 0.24452 0.51004 0.24918 0.51346 0.27059 0.51367 0.24562 0.50845 0.24666 0.51383 0.27809 0.51739 0.22769 0.49048 0.15823 0.51568 0.23491 0.50958 0.23889 0.51769 0.26011 0.51402 0.23512 0.51505 0.24635 -5.8875 -3.4577 2.5531 7.2895 -131.8092 -108.6629 -116.3638 -19.3072 -4.3831 1.4929 -12.8639 10.2824 2.5815 -19.3072 -4.3831 1.4929 -75.4351 -1.1596 -18.1097 15.9803 -65.7395 30.8118 21.0446 12.7912 5.1595 21.1898 -7000.5156 -1397.5179 -370.0993 -405.5170 99.3726 -74.3502 -18.4413 120.2528 -53.2604 -1367.0117 -1176.4323 -328.4999 -7.1080 38.2820 -10.0333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.15749999999986 AuxInfo=1/0/N:11,12,20,17,18,13,8,15,9,6,19,16,10,14,7,5,2,3,1,4/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:36OOOOO1CCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s8;s1s9;s7;s7;s9;s3s10;s13;s4s14s15;s15;s17;s4s5s18;s3;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s2;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.885524 0.000000 3.019293 5.394793 0.000000 4.886603 7.041680 2.710343 0.000000 7.196530 9.260598 4.805665 2.309957 0.000000 1.525723 2.460047 4.488891 6.017422 8.299107 0.000000 2.472040 1.479305 5.409215 7.197191 9.489426 1.549500 0.000000 2.448147 2.984269 4.873658 5.697821 7.852788 1.553367 2.629548 0.000000 2.352904 3.829291 3.795406 4.207700 6.335078 2.413095 3.707668 1.521034 0.000000 1.406605 3.718174 2.498838 3.668023 5.959723 2.356628 3.577007 2.386643 1.420254 0.000000 2.910493 2.478636 5.532744 7.742823 10.044841 2.548797 1.544879 3.972038 4.812763 4.282609 0.000000 3.849553 2.397984 6.845138 8.419984 10.681004 2.535152 1.537970 3.114969 4.530861 4.781069 2.547219 0.000000 3.654365 5.022382 4.285139 3.756959 5.583068 3.788776 5.051615 2.654785 1.393353 2.439410 6.200875 5.754037 0.000000 2.489827 4.857463 1.392304 2.401559 4.709990 3.722073 4.857744 3.746724 2.492111 1.412305 5.347935 6.150580 2.895838 0.000000 4.200192 5.926245 3.746044 2.463714 4.156803 4.765447 6.041722 3.905615 2.431075 2.801001 7.005281 6.946365 1.427741 2.500351 0.000000 3.737411 5.842611 2.418817 1.394074 3.591778 4.721910 5.946144 4.308852 2.813888 2.406052 6.632544 7.096453 2.472666 1.428037 1.431105 0.000000 5.644966 7.248945 4.872096 2.822556 3.656157 6.161144 7.429619 5.168702 3.775878 4.244252 8.440321 8.250937 2.523520 3.788531 1.444981 2.456780 0.000000 6.464371 8.241429 5.033780 2.470535 2.432197 7.199278 8.460603 6.366009 4.898279 5.068025 9.337553 9.407313 3.782072 4.258182 2.467557 2.831127 1.378343 0.000000 6.213920 8.224898 4.171287 1.464908 1.244929 7.213714 8.434652 6.669778 5.150379 4.906432 9.097930 9.562440 4.343692 3.774146 2.916215 2.500948 2.483567 1.459429 0.000000 3.008614 5.566213 1.479153 3.979454 5.966315 4.440544 5.273700 5.227010 4.443185 3.061582 5.030769 6.718167 5.198890 2.457072 4.881248 3.655024 6.076305 6.287786 5.413604 0.000000 2.112332 3.426610 4.870774 6.421905 8.675367 1.106867 2.195548 2.218126 2.996234 2.917442 2.771686 2.849813 4.286380 4.174572 5.232983 5.171005 6.597718 7.615886 7.613763 4.560570 0.000000 3.037121 2.519760 5.408780 6.177416 8.279348 2.189499 2.651532 1.106573 2.171607 3.026284 4.149606 2.958702 3.073760 4.314844 4.330471 4.810334 5.505818 6.724254 7.092867 5.893204 3.061161 0.000000 3.328503 3.840153 5.715134 6.336380 8.401880 2.209844 3.249573 1.102877 2.200776 3.238133 4.565719 3.295704 3.006216 4.539072 4.356006 4.953734 5.479338 6.746864 7.195530 5.982755 2.411113 1.795109 0.000000 2.521705 2.775415 4.702113 7.095065 9.366057 2.783290 2.197581 4.229938 4.733256 3.903728 1.104175 3.511023 6.090483 4.743722 6.687804 6.109133 8.127937 8.894514 8.501844 4.126980 3.077575 4.481460 4.975047 0.000000 3.886735 2.693716 6.389283 8.636105 10.922992 3.500012 2.174360 4.787727 5.712440 5.227696 1.103248 2.782483 7.079617 6.266775 7.906559 7.544300 9.328440 10.230506 9.989580 5.913388 3.797939 4.760573 5.377832 1.793294 0.000000 3.354187 3.445751 5.959186 8.167367 10.465153 2.842290 2.202688 4.323544 5.204130 4.709726 1.105709 2.815070 6.590635 5.777194 7.418985 7.059706 8.850348 9.756802 9.521584 5.257702 2.613711 4.695764 4.703465 1.788543 1.792097 0.000000 4.171150 2.622960 7.082959 8.333897 10.524705 2.793675 2.190577 2.772980 4.260664 4.817764 3.510239 1.102803 5.316692 6.211143 6.608939 6.968636 7.814964 9.045000 9.357469 7.160790 3.243262 2.378192 2.819151 4.360885 3.775565 3.844158 0.000000 4.634155 2.638640 7.560946 9.261128 11.525700 3.488874 2.166532 4.114671 5.489082 5.651648 2.757977 1.102949 6.707239 6.973595 7.870076 7.968202 9.175143 10.311676 10.429757 7.401022 3.843332 3.787339 4.356951 3.774052 2.535432 3.119151 1.782445 0.000000 4.201734 3.383147 7.213087 8.804036 11.066847 2.804513 2.193353 3.487619 4.901198 5.155003 2.830305 1.104712 6.120251 6.525689 7.326348 7.481296 8.626811 9.790416 9.949245 6.923997 2.672777 3.615836 3.393595 3.840100 3.181661 2.648758 1.797799 1.792609 0.000000 4.528025 5.503038 5.379443 4.644354 6.228943 4.361423 5.544029 2.975181 2.175570 3.442673 6.833228 5.987351 1.095128 3.990843 2.186037 3.462469 2.764794 4.137261 4.987578 6.275301 4.821149 3.226401 3.022562 6.863265 7.664688 7.196900 5.373316 6.938443 6.330873 0.000000 2.473398 0.993602 4.596979 6.366490 8.570495 2.621252 2.015088 3.230347 3.686865 3.268727 2.642490 3.267439 4.854937 4.213612 5.546970 5.266389 6.885124 7.756455 7.599933 4.827249 3.621308 2.913761 4.232172 2.519729 2.962878 3.668910 3.539035 3.548380 4.152438 5.494513 0.000000 6.253001 7.600838 5.858789 3.919021 4.567566 6.537318 7.783144 5.348358 4.134054 4.894847 8.925289 8.426418 2.751505 4.680176 2.189911 3.446966 1.096559 2.145896 3.474368 7.021545 6.964503 5.601966 5.495656 8.731227 9.790894 9.320153 7.864729 9.357423 8.787974 2.538750 7.360266 0.000000 7.544572 9.246275 6.084200 3.446925 2.699120 8.231595 9.493158 7.321290 5.890536 6.144036 10.408570 10.388009 4.687518 5.349431 3.470681 3.923100 2.167699 1.092666 2.169442 7.333235 8.637814 7.640017 7.635178 9.980943 11.295278 10.825744 9.969756 11.294894 10.768806 4.867442 8.781998 2.505844 0.000000 3.377269 6.161740 2.131231 4.067456 5.959986 4.622992 5.655669 5.353922 4.543652 3.311282 5.452940 6.987959 5.215363 2.754986 4.891742 3.761086 6.022816 6.230353 5.408338 1.106152 4.509122 6.175491 5.939695 4.670267 6.425381 5.481332 7.413095 7.766023 7.038578 6.248970 5.536646 6.937759 7.245328 0.000000 2.341839 4.723448 2.142880 4.760613 6.880743 3.711929 4.349071 4.740591 4.261287 2.888162 3.962367 5.807830 5.263347 2.792095 5.231527 4.172372 6.552918 6.950507 6.218733 1.103110 3.846631 5.359372 5.525552 3.037485 4.828615 4.208302 6.350186 6.426533 6.019042 6.298311 4.031773 7.414300 8.026896 1.809118 0.000000 3.979890 6.314312 2.052240 4.421619 6.150938 5.434515 6.115888 6.268394 5.474964 4.077311 5.701395 7.598124 6.172091 3.322750 5.719463 4.388282 6.816771 6.851461 5.801150 1.099599 5.571474 6.871040 7.059623 4.698539 6.478202 5.949542 8.095527 8.195818 7.829946 7.261211 5.501325 7.818280 7.852853 1.806065 1.813134 0.000000 0.7946060 0.1816345 0.1549309 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10156 LenP2D= 32813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.38D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -955.712927430468 -955.639422640298 0.073504790170 -955.914563037409 -0.275140397111 -955.919526342254 -0.004963304845 -956.040114469081 -0.120588126827 -956.081792465251 -0.041677996170 -956.082500022393 -0.000707557143 -956.083368439608 -0.000868417215 -956.083397209440 -0.000028769831 -956.083399202865 -0.000001993425 -956.083257813818 0.000141389047 -956.083258016789 -0.000000202971 -956.083258165869 -0.000000149080 -956.083258325786 -0.000000159917 -956.083258361073 -0.000000035286 -956.083258362627 -0.000000001554 -956.083258362785 -0.000000000158 -956.083258362829 -0.000000000044 -956.083258362803 0.000000000026 -956.083258363 19 9.526833985459e+02 -5.403643697304e+03 1.910161413858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.31632058e+00 -1.36037149e+00 1.00447628e+00 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002182820 0.008266257 -0.002402056 0.002965214 -0.011944440 -0.021066618 0.003092991 -0.000485416 -0.003907039 -0.003451251 0.001465633 0.000337031 0.069911189 0.035243266 -0.011546664 -0.013757350 0.001608366 0.006405032 -0.003931037 -0.000037276 0.014233482 -0.008489778 -0.013981532 -0.000702835 -0.005249152 0.016847240 0.003110360 0.005271597 -0.019057528 0.001608290 -0.003176598 0.009207914 -0.001295360 -0.006619891 -0.002466806 -0.001120514 0.010859293 -0.005316227 -0.002502968 0.019988618 -0.009008980 -0.007532694 0.001565604 -0.014143235 -0.000103203 -0.023608637 0.004733372 0.003397026 -0.022529268 -0.008946642 0.004034517 0.025850437 0.007070384 -0.004846897 -0.039881736 -0.023230299 0.006663745 0.001405695 0.015064237 -0.007538905 -0.003938125 -0.003592056 -0.002247747 -0.000084696 0.004742150 0.003261468 0.000097920 0.001237795 0.001602660 0.002370482 0.000121011 -0.000404652 -0.003945673 -0.002681300 -0.002782159 -0.002818339 0.001510853 0.006765720 0.003486535 -0.004138067 0.001018995 -0.000544514 0.002533057 -0.002309948 -0.001406892 0.002433628 0.006748480 0.000146309 -0.004655148 -0.000183789 0.006277462 0.006148626 -0.003060138 0.001160891 -0.001778445 -0.000145425 0.000690537 -0.000726516 -0.000086715 -0.000838608 0.000206843 0.008502382 -0.004266322 0.002493335 0.002718763 -0.004420087 0.005255947 0.005378378 0.069911189 0.011547381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.101141724276 -956.101156398779 -0.000014674503 -956.101156026220 0.000000372559 -956.101156520546 -0.000000494325 -956.101156541279 -0.000000020733 -956.101156557915 -0.000000016636 -956.101156559224 -0.000000001309 -956.101156559258 -0.000000000034 -956.101156559268 -0.000000000010 -956.101156559 9 9.516465150627e+02 -5.347472163220e+03 1.882706692750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 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 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 -18.816925 -18.816694 -18.793870 -18.767662 -18.752169 -10.026929 -9.988540 -9.982214 -9.981901 -9.980921 -9.980138 -9.946355 -9.943098 -9.938477 -9.935397 -9.928321 -9.927745 -9.927677 -9.901460 -9.898808 -1.009550 -0.996641 -0.968718 -0.940994 -0.936975 -0.803746 -0.757054 -0.752637 -0.724120 -0.692431 -0.681089 -0.641824 -0.636751 -0.611810 -0.594016 -0.575437 -0.558412 -0.531857 -0.508670 -0.488053 -0.479802 -0.465384 -0.453045 -0.445897 -0.433393 -0.420397 -0.419116 -0.406392 -0.400452 -0.396288 -0.388592 -0.385670 -0.371861 -0.370192 -0.361340 -0.359284 -0.357644 -0.353460 -0.344338 -0.334514 -0.327084 -0.319590 -0.314366 -0.311734 -0.302906 -0.291625 -0.286778 -0.256323 -0.255100 -0.234246 -0.226229 -0.203955 -0.199585 -0.098654 -0.050115 -0.034172 0.004740 0.028711 0.035225 0.045671 0.062023 0.073050 0.082024 0.086952 0.094618 0.100081 0.108811 0.113845 0.115685 0.120980 0.123288 0.129842 0.136454 0.146415 0.149882 0.153850 0.157419 0.167293 0.169512 0.173199 0.181521 0.185298 0.189188 0.198036 0.206329 0.215701 0.220241 0.228400 0.229490 0.238947 0.242041 0.250951 0.257289 0.263057 0.270360 0.278208 0.285697 0.289784 0.294868 0.297937 0.302773 0.312270 0.320045 0.324483 0.327898 0.340832 0.342328 0.349441 0.353210 0.361048 0.366343 0.372532 0.373532 0.381344 0.390361 0.398807 0.405233 0.413300 0.423408 0.439447 0.446526 0.448570 0.453049 0.469423 0.475270 0.492534 0.496351 0.502887 0.517422 0.530400 0.541964 0.561116 0.563570 0.580737 0.587563 0.617341 0.631963 0.653522 0.668289 0.688659 0.720533 0.732406 0.738600 0.760898 0.782240 0.793257 0.797982 0.812264 0.828903 0.839089 0.844313 0.848277 0.865719 0.885232 0.907147 0.911066 0.924965 0.936309 0.941651 0.954791 0.975570 0.984425 1.008850 1.011345 1.015829 1.033385 1.055481 1.064807 1.085843 1.094455 1.108852 1.121921 1.130934 1.136422 1.154949 1.167828 1.173816 1.187584 1.197473 1.224970 1.242409 1.266758 1.295744 1.329985 1.342119 1.374197 1.462880 1.669419 1.701735 1.737755 1.753185 1.842404 22.258630 22.430967 22.460768 22.497384 22.516851 22.558418 22.579282 22.588140 22.627556 22.632873 22.643669 22.661679 22.708999 22.728203 22.785918 41.509580 41.516719 41.549780 41.559207 41.572215 29.114840 29.116319 29.116865 29.118140 29.116808 15.957195 15.954174 15.953729 15.953971 15.958416 15.961276 15.958381 15.954258 15.953091 15.952809 15.953868 15.954355 15.955405 15.955453 15.955551 2.484532 2.410122 2.564656 2.749073 2.517361 1.644157 1.654720 1.644831 1.656893 1.772201 1.673069 1.462289 1.588312 1.639357 1.744343 1.684180 1.548827 1.652958 1.728980 1.447556 1.500876 1.248279 1.683796 1.573568 1.387942 1.277295 1.368815 1.473278 1.336023 1.192652 1.389451 1.317718 1.482110 1.484324 2.005378 1.426803 1.332387 1.156962 1.521463 1.597452 1.488305 1.692648 1.530846 1.774250 2.056537 2.133661 2.001632 2.191178 1.542151 2.257568 2.449337 1.869200 1.896048 1.789724 1.670656 1.841292 2.199380 2.094312 2.030141 1.572996 1.853620 1.822778 1.321753 1.415893 1.311243 1.850127 1.445378 1.549323 1.511453 1.307379 1.598565 1.471453 1.587422 1.739604 1.326866 1.526840 1.508059 1.405830 1.264474 1.446636 1.391582 1.262387 1.427015 1.388663 1.689598 1.405394 1.290436 1.464799 1.881590 1.657077 1.486064 1.503317 1.699942 1.971041 1.710115 1.615399 1.474177 1.949865 1.709917 1.780087 1.611963 1.302474 1.479453 1.655081 1.720627 1.992736 1.794100 1.952785 1.942548 2.089983 1.972931 2.078271 2.158039 2.699120 1.646817 2.052807 2.006947 2.167914 1.698062 2.035875 2.260244 1.826300 1.635496 2.371677 2.002232 1.757292 1.994840 2.035576 2.510324 2.392155 2.727696 1.887541 2.170289 2.139722 2.484197 2.871044 2.514944 2.347360 2.496576 2.241984 2.334501 2.339428 2.633563 2.315069 2.447331 2.577385 2.603973 2.561575 2.879304 2.671824 2.792256 2.805380 2.773313 2.594880 2.821777 2.834892 3.000503 2.856889 2.865034 2.854539 2.902817 2.878819 2.954343 2.793121 3.037944 2.699615 2.740283 2.750924 2.644120 2.714620 2.907692 2.910734 2.845274 2.705826 2.790485 2.726069 2.870088 2.692564 2.950516 2.779306 2.872156 3.233093 2.883960 3.004796 3.019723 2.809444 2.992247 5.159563 5.046155 5.377709 5.419599 5.492480 57.408013 57.408249 57.418802 57.397309 57.391246 57.414708 57.406276 57.409734 57.374755 57.397700 57.401043 57.388478 57.390951 57.398958 57.385501 105.846447 105.848239 105.841771 105.840891 105.839439 9.516465150627D+02 PT3574S Fri Oct 6 17:52:46 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.297830 -0.445704 -0.227610 -0.198711 -0.162550 -0.110303 0.291291 -0.579081 0.316171 0.063798 -0.760101 -0.737790 -0.653101 0.056963 0.476373 0.031744 -0.273662 -0.330327 0.093762 -0.527555 0.243195 0.276018 0.240048 0.245740 0.240781 0.215944 0.240715 0.244888 0.208087 0.254920 0.351286 0.249417 0.251530 0.222201 0.250859 0.238596 0.00000 -10.02693 -9.98854 -9.98221 -9.98190 -9.98092 -9.98014 -9.94636 -9.94310 -9.93848 -9.93540 -9.92832 -9.92775 -9.92768 -9.90146 -9.89881 -1.00955 -0.99664 -0.96872 -0.94099 -0.93697 -0.80375 -0.75705 -0.75264 -0.72412 -0.69243 -0.68109 -0.64182 -0.63675 -0.61181 -0.59402 -0.57544 -0.55841 -0.53186 -0.50867 -0.48805 -0.47980 -0.46538 -0.45305 -0.44590 -0.43339 -0.42040 -0.41912 -0.40639 -0.40045 -0.39629 -0.38859 -0.38567 -0.37186 -0.37019 -0.36134 -0.35928 -0.35764 -0.35346 -0.34434 -0.33451 -0.32708 -0.31959 -0.31437 -0.31173 -0.30291 -0.29163 -0.28678 -0.25632 -0.25510 -0.23425 -0.22623 -0.20396 -0.19958 -0.09865 -0.05011 -0.03417 0.00474 0.02871 0.03523 0.04567 0.06202 0.07305 0.08202 0.08695 0.09462 0.10008 0.10881 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3780 -3.4930 3.3588 8.0101 -135.3868 -105.7156 -118.4236 -18.6594 -5.1561 1.3883 -15.5448 14.1264 1.4184 -18.6594 -5.1561 1.3883 -116.4938 4.7504 -7.6250 13.7542 -72.4514 43.7392 21.3554 13.7054 8.8649 16.8969 -7670.2875 -1400.5303 -314.1575 -386.6229 15.5889 -33.1733 4.9110 40.9488 -24.9009 -1425.8184 -1271.9516 -325.6495 -12.0454 33.6795 6.4185 0 -956.1011566 5.895E-9 2.835E-5 -11.5572152,10.5026473,1.0545678,-13.8727764,-3.8334384,1.0321616 C01 [X(C15H16O5)] -2.5093093 -1.3742481 1.3214366 @ 0.000029824 0.000012976 0.000021262 0.000026895 -0.000001973 0.000001549 -0.000052754 -0.000014252 -0.000032061 -0.000025023 -0.000007133 -0.000029420 -0.000009794 -0.000016618 -0.000079262 -0.000027587 0.000030891 0.000020999 -0.000037768 0.000014430 0.000000036 -0.000009087 -0.000019454 -0.000020966 -0.000006083 0.000002253 0.000014218 -0.000050864 0.000011081 -0.000009856 0.000011236 -0.000030797 -0.000028657 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AuxInfo=1/0/N:11,12,20,17,18,13,8,15,9,6,19,16,10,14,7,5,2,3,1,4/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:36OOOOO1CCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s8;s1s9;s7;s7;s9;s3s10;s13;s4s14s15;s15;s17;s4s5s18;s3;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s2;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000180058 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.15749999999986 0 1 AuxInfo=1/0/N:11,12,20,17,18,13,8,15,9,6,19,16,10,14,7,5,2,3,1,4/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:36OOOOO1CCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s8;s1s9;s7;s7;s9;s3s10;s13;s4s14s15;s15;s17;s4s5s18;s3;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s2;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7024.inp" -scrdir="/scratch/" chk=000180058-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 000180058 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000179 0.000040 0.039165 0.012796 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.910315e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1557.0178236181 232 544 232 73 73 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 36 36 36 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 0 260.15749999999986 AuxInfo=1/0/N:11,12,20,17,18,13,8,15,9,6,19,16,10,14,7,5,2,3,1,4/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:36OOOOO1CCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s8;s1s9;s7;s7;s9;s3s10;s13;s4s14s15;s15;s17;s4s5s18;s3;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s2;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.885524 0.000000 3.019293 5.394793 0.000000 4.886604 7.041680 2.710343 0.000000 7.196531 9.260598 4.805666 2.309957 0.000000 1.525723 2.460047 4.488891 6.017422 8.299107 0.000000 2.472041 1.479304 5.409216 7.197191 9.489427 1.549501 0.000000 2.448147 2.984269 4.873658 5.697821 7.852789 1.553367 2.629548 0.000000 2.352904 3.829290 3.795405 4.207700 6.335078 2.413094 3.707668 1.521034 0.000000 1.406605 3.718173 2.498838 3.668023 5.959723 2.356628 3.577007 2.386643 1.420254 0.000000 2.910492 2.478635 5.532744 7.742823 10.044840 2.548796 1.544878 3.972037 4.812763 4.282608 0.000000 3.849553 2.397983 6.845137 8.419984 10.681004 2.535152 1.537969 3.114969 4.530861 4.781069 2.547218 0.000000 3.654365 5.022382 4.285138 3.756959 5.583069 3.788776 5.051615 2.654786 1.393353 2.439410 6.200874 5.754037 0.000000 2.489827 4.857463 1.392305 2.401558 4.709990 3.722073 4.857745 3.746724 2.492110 1.412305 5.347935 6.150581 2.895837 0.000000 4.200192 5.926244 3.746044 2.463713 4.156803 4.765447 6.041722 3.905615 2.431075 2.801002 7.005281 6.946365 1.427741 2.500351 0.000000 3.737412 5.842611 2.418817 1.394073 3.591778 4.721910 5.946144 4.308853 2.813888 2.406053 6.632544 7.096454 2.472666 1.428037 1.431105 0.000000 5.644966 7.248945 4.872096 2.822555 3.656157 6.161145 7.429619 5.168702 3.775878 4.244253 8.440321 8.250937 2.523520 3.788531 1.444981 2.456780 0.000000 6.464372 8.241429 5.033781 2.470535 2.432198 7.199278 8.460603 6.366009 4.898279 5.068026 9.337553 9.407314 3.782072 4.258182 2.467557 2.831128 1.378343 0.000000 6.213920 8.224897 4.171287 1.464907 1.244929 7.213714 8.434652 6.669778 5.150378 4.906432 9.097929 9.562439 4.343692 3.774146 2.916215 2.500947 2.483567 1.459429 0.000000 3.008614 5.566213 1.479153 3.979454 5.966315 4.440543 5.273700 5.227010 4.443184 3.061581 5.030768 6.718167 5.198889 2.457072 4.881248 3.655023 6.076304 6.287786 5.413604 0.000000 2.112332 3.426610 4.870774 6.421905 8.675367 1.106866 2.195548 2.218126 2.996234 2.917441 2.771687 2.849814 4.286380 4.174573 5.232984 5.171005 6.597718 7.615886 7.613762 4.560570 0.000000 3.037121 2.519759 5.408780 6.177415 8.279348 2.189499 2.651533 1.106573 2.171607 3.026284 4.149606 2.958703 3.073760 4.314844 4.330471 4.810334 5.505818 6.724253 7.092866 5.893203 3.061161 0.000000 3.328504 3.840153 5.715134 6.336379 8.401880 2.209845 3.249574 1.102878 2.200777 3.238134 4.565719 3.295705 3.006216 4.539072 4.356006 4.953734 5.479337 6.746864 7.195529 5.982755 2.411113 1.795110 0.000000 2.521704 2.775415 4.702113 7.095065 9.366057 2.783290 2.197580 4.229938 4.733255 3.903728 1.104174 3.511022 6.090483 4.743723 6.687804 6.109133 8.127937 8.894514 8.501844 4.126981 3.077575 4.481460 4.975047 0.000000 3.886735 2.693716 6.389282 8.636105 10.922992 3.500013 2.174359 4.787727 5.712439 5.227695 1.103249 2.782483 7.079617 6.266775 7.906559 7.544301 9.328440 10.230506 9.989580 5.913388 3.797940 4.760572 5.377833 1.793294 0.000000 3.354187 3.445751 5.959186 8.167367 10.465153 2.842290 2.202688 4.323543 5.204130 4.709725 1.105708 2.815070 6.590635 5.777194 7.418985 7.059706 8.850348 9.756803 9.521583 5.257701 2.613712 4.695764 4.703466 1.788542 1.792097 0.000000 4.171150 2.622960 7.082958 8.333896 10.524705 2.793674 2.190577 2.772979 4.260663 4.817763 3.510239 1.102803 5.316691 6.211143 6.608939 6.968636 7.814963 9.044999 9.357468 7.160789 3.243262 2.378192 2.819151 4.360884 3.775565 3.844157 0.000000 4.634155 2.638640 7.560945 9.261127 11.525700 3.488874 2.166532 4.114670 5.489082 5.651647 2.757977 1.102948 6.707239 6.973595 7.870076 7.968202 9.175143 10.311676 10.429756 7.401022 3.843332 3.787339 4.356951 3.774051 2.535432 3.119151 1.782444 0.000000 4.201734 3.383146 7.213087 8.804036 11.066847 2.804513 2.193353 3.487618 4.901198 5.155003 2.830305 1.104712 6.120251 6.525688 7.326348 7.481296 8.626811 9.790416 9.949245 6.923997 2.672777 3.615836 3.393595 3.840100 3.181662 2.648758 1.797799 1.792609 0.000000 4.528026 5.503038 5.379443 4.644353 6.228943 4.361423 5.544030 2.975181 2.175571 3.442674 6.833228 5.987351 1.095128 3.990843 2.186037 3.462470 2.764794 4.137261 4.987578 6.275301 4.821149 3.226402 3.022562 6.863265 7.664689 7.196900 5.373316 6.938443 6.330873 0.000000 2.473398 0.993602 4.596978 6.366490 8.570495 2.621252 2.015088 3.230347 3.686865 3.268727 2.642489 3.267438 4.854937 4.213612 5.546971 5.266389 6.885124 7.756456 7.599933 4.827249 3.621308 2.913761 4.232172 2.519728 2.962877 3.668909 3.539035 3.548380 4.152437 5.494514 0.000000 6.253002 7.600838 5.858789 3.919020 4.567566 6.537318 7.783144 5.348358 4.134054 4.894848 8.925288 8.426418 2.751505 4.680175 2.189911 3.446967 1.096559 2.145896 3.474368 7.021544 6.964503 5.601965 5.495656 8.731227 9.790894 9.320153 7.864728 9.357423 8.787974 2.538749 7.360267 0.000000 7.544573 9.246274 6.084200 3.446925 2.699120 8.231595 9.493159 7.321291 5.890536 6.144037 10.408570 10.388010 4.687519 5.349431 3.470681 3.923101 2.167699 1.092666 2.169442 7.333235 8.637814 7.640017 7.635178 9.980944 11.295278 10.825744 9.969756 11.294894 10.768806 4.867442 8.781999 2.505844 0.000000 3.377269 6.161739 2.131231 4.067456 5.959986 4.622992 5.655670 5.353922 4.543651 3.311282 5.452939 6.987959 5.215363 2.754987 4.891742 3.761085 6.022816 6.230353 5.408338 1.106152 4.509122 6.175490 5.939696 4.670267 6.425381 5.481332 7.413094 7.766023 7.038578 6.248970 5.536645 6.937759 7.245329 0.000000 2.341839 4.723448 2.142880 4.760613 6.880743 3.711928 4.349071 4.740590 4.261286 2.888162 3.962366 5.807830 5.263346 2.792095 5.231527 4.172372 6.552918 6.950508 6.218732 1.103110 3.846631 5.359371 5.525552 3.037485 4.828615 4.208301 6.350185 6.426532 6.019041 6.298311 4.031773 7.414300 8.026896 1.809117 0.000000 3.979889 6.314312 2.052240 4.421619 6.150938 5.434515 6.115888 6.268393 5.474964 4.077310 5.701395 7.598124 6.172091 3.322750 5.719462 4.388282 6.816771 6.851461 5.801149 1.099599 5.571474 6.871039 7.059623 4.698539 6.478202 5.949542 8.095527 8.195818 7.829946 7.261211 5.501324 7.818280 7.852853 1.806064 1.813134 0.000000 C15H16O5 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 0 260.15749999999986 AuxInfo=1/0/N:11,12,20,17,18,13,8,15,9,6,19,16,10,14,7,5,2,3,1,4/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:36OOOOO1CCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s6;s8;s1s9;s7;s7;s9;s3s10;s13;s4s14s15;s15;s17;s4s5s18;s3;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s2;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7946061 0.1816345 0.1549309 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= 11628 NPrTT= 59808 LenC2= 10156 LenP2D= 32813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.38D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -955.741722348649 -955.582534234114 0.159188114535 -955.878864980989 -0.296330746875 -955.978843442836 -0.099978461848 -956.087354177905 -0.108510735069 -956.099545080866 -0.012190902960 -956.100797798372 -0.001252717507 -956.101254817425 -0.000457019053 -956.101288595753 -0.000033778329 -956.101143709676 0.000144886077 -956.101142436516 0.000001273161 -956.101144339168 -0.000001902652 -956.101144357490 -0.000000018323 -956.101144503492 -0.000000146001 -956.101144509884 -0.000000006393 -956.101144510288 -0.000000000404 -956.101144510383 -0.000000000095 -956.101144510372 0.000000000010 -956.101144510 18 9.516465531220e+02 -5.347472204044e+03 1.882706682794e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605162. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 8.94D+02 1.96D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 3.24D+02 2.31D+00. 108 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.26D+00 8.95D-02. 108 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 7.83D-04 2.55D-03. 78 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.16D-07 2.69D-05. 9 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.71D-11 5.68D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 5.11D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 521 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.748 0.065 184.749 -14.733 4.193 101.277 581.126 -26.697 371.779 -41.552 19.592 172.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2907.300S Fri Oct 6 18:05:03 2017 -18.81693 -18.81669 -18.79387 -18.76767 -18.75217 -10.02693 -9.98854 -9.98221 -9.98190 -9.98092 -9.98014 -9.94636 -9.94310 -9.93848 -9.93540 -9.92832 -9.92775 -9.92767 -9.90146 -9.89881 -1.00955 -0.99664 -0.96872 -0.94099 -0.93698 -0.80375 -0.75705 -0.75264 -0.72412 -0.69243 -0.68109 -0.64182 -0.63675 -0.61181 -0.59402 -0.57544 -0.55841 -0.53186 -0.50867 -0.48805 -0.47980 -0.46538 -0.45305 -0.44590 -0.43339 -0.42040 -0.41912 -0.40639 -0.40045 -0.39629 -0.38859 -0.38567 -0.37186 -0.37019 -0.36134 -0.35928 -0.35764 -0.35346 -0.34434 -0.33451 -0.32708 -0.31959 -0.31437 -0.31173 -0.30291 -0.29163 -0.28678 -0.25632 -0.25510 -0.23425 -0.22623 -0.20396 -0.19958 -0.09865 -0.05011 -0.03417 0.00474 0.02871 0.03523 0.04567 0.06202 0.07304 0.08202 0.08695 0.09462 0.10008 0.10881 0.11385 0.11569 0.12098 0.12329 0.12984 0.13645 0.14642 0.14988 0.15385 0.15742 0.16729 0.16951 0.17320 0.18152 0.18530 0.18918 0.19804 0.20633 0.21571 0.22024 0.22839 0.22949 0.23895 0.24204 0.25092 0.25729 0.26305 0.27034 0.27821 0.28569 0.28977 0.29485 0.29792 0.30277 0.31227 0.32004 0.32448 0.32790 0.34084 0.34232 0.34944 0.35322 0.36105 0.36634 0.37253 0.37353 0.38134 0.39036 0.39881 0.40522 0.41329 0.42343 0.43945 0.44654 0.44858 0.45306 0.46942 0.47528 0.49253 0.49636 0.50289 0.51741 0.53040 0.54196 0.56113 0.56357 0.58074 0.58757 0.61735 0.63196 0.65353 0.66830 0.68865 0.72053 0.73241 0.73860 0.76090 0.78225 0.79327 0.79799 0.81225 0.82890 0.83909 0.84432 0.84827 0.86572 0.88523 0.90715 0.91107 0.92496 0.93629 0.94165 0.95479 0.97556 0.98442 1.00885 1.01134 1.01583 1.03337 1.05548 1.06480 1.08585 1.09444 1.10884 1.12192 1.13092 1.13642 1.15494 1.16783 1.17381 1.18757 1.19747 1.22497 1.24241 1.26676 1.29574 1.32998 1.34212 1.37419 1.46288 1.66942 1.70173 1.73775 1.75319 1.84242 22.25863 22.43097 22.46077 22.49738 22.51685 22.55842 22.57928 22.58814 22.62756 22.63287 22.64367 22.66168 22.70900 22.72821 22.78592 41.50958 41.51671 41.54978 41.55921 41.57222 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 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.311831 -0.454905 -0.248393 -0.217184 -0.197793 -0.087080 0.259344 -0.554576 0.298581 0.095017 -0.728574 -0.719121 -0.652610 0.069501 0.483739 0.038822 -0.280889 -0.315762 0.115644 -0.516481 0.234897 0.271672 0.236631 0.236198 0.237864 0.206728 0.242897 0.242036 0.204177 0.253077 0.351288 0.246416 0.251777 0.219972 0.246686 0.242232 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 O O O O O C C C C C C C C C C C C C C C -0.311831 -0.103617 -0.248393 -0.217184 -0.197793 0.147817 0.259344 -0.046273 0.298581 0.095017 -0.047784 -0.030010 -0.399533 0.069501 0.483739 0.038822 -0.034472 -0.063985 0.115644 0.192410 0.00000 2.53191801e+00 -1.33419956e+00 -1.31943715e+00 3.00747837e+02 6.45047723e-02 1.84749470e+02 -1.47325022e+01 4.19330682e+00 1.01276981e+02 -3.6844 -0.0004 0.0002 0.0008 3.1415 13.0932 31.5954 53.8850 59.9814 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2603 53.8379 59.9706 72.5589 99.3298 119.6872 140.5265 167.7019 175.5125 183.3018 194.4432 220.0264 231.7947 234.5187 273.2292 288.0882 315.1802 350.8596 364.4367 373.2531 389.4235 404.4954 411.1961 443.2745 472.6237 491.4618 520.5721 532.9193 562.4479 590.3309 615.0990 616.9420 652.0408 691.4358 702.7891 755.4738 763.0538 767.2001 802.8107 818.6080 823.5963 876.6194 898.7366 903.9504 926.8726 935.8918 947.2966 970.7890 984.0533 995.0121 1033.5128 1047.9834 1058.4692 1106.1631 1111.0988 1113.2852 1154.2140 1155.1328 1173.6945 1183.1002 1209.4800 1232.1172 1234.7025 1255.5797 1269.4303 1301.9717 1322.1794 1350.4481 1378.0107 1390.5207 1396.2406 1405.0126 1427.6744 1441.3379 1449.6562 1454.4665 1457.7290 1461.6126 1466.8727 1473.9708 1476.7722 1488.3640 1565.8964 1610.3253 1620.9709 1688.7085 2982.1289 2986.0306 2996.4466 2997.4730 3010.3541 3071.0652 3081.9905 3084.2570 3096.4999 3099.2915 3105.1010 3131.8563 3134.7622 3144.4940 3187.4407 3528.9605 5.2143 3.3069 2.8780 5.9447 4.0029 2.8791 4.4896 1.8187 6.0451 1.0908 3.1986 2.0697 1.5088 4.7769 2.4894 3.5893 4.0095 4.8397 2.6375 5.0763 4.1665 4.7584 3.7881 1.1664 5.4909 4.5225 5.8725 3.9990 3.6998 3.9164 5.8266 6.3441 4.0861 5.7368 7.4361 5.3571 6.7363 5.7571 6.3374 3.7261 1.5227 1.5158 7.6959 3.4100 1.8466 1.6583 4.0470 1.9284 1.3319 1.4496 3.4939 2.4902 5.3155 3.3112 1.7776 1.2404 1.5315 1.5699 1.9151 1.4121 1.4626 2.2443 2.0360 1.4825 1.4609 3.0870 1.7611 1.7512 1.2455 2.5577 1.2420 3.3595 7.3125 1.4162 1.2921 1.0692 1.3390 1.6005 1.1265 1.0553 1.0694 1.0559 8.9567 7.4046 8.1922 10.8321 1.0321 1.0362 1.0533 1.0454 1.0855 1.1004 1.0985 1.1021 1.1001 1.1002 1.0995 1.0905 1.1031 1.0927 1.0953 1.0651 0.0030 0.0056 0.0061 0.0184 0.0233 0.0243 0.0522 0.0301 0.1097 0.0216 0.0713 0.0590 0.0478 0.1548 0.1095 0.1755 0.2347 0.3510 0.2064 0.4167 0.3723 0.4587 0.3774 0.1350 0.7226 0.6436 0.9376 0.6691 0.6896 0.8041 1.2988 1.4227 1.0236 1.6159 2.1639 1.8014 2.3109 1.9965 2.4065 1.4712 0.6085 0.6863 3.6625 1.6417 0.9347 0.8558 2.1397 1.0708 0.7599 0.8456 2.1988 1.6113 3.5087 2.3871 1.2930 0.9058 1.2021 1.2342 1.5544 1.1645 1.2606 2.0074 1.8287 1.3770 1.3870 3.0831 1.8139 1.8817 1.3935 2.9137 1.4266 3.9073 8.7816 1.7334 1.5998 1.3327 1.6764 2.0145 1.4282 1.3508 1.3741 1.3782 12.9397 11.3130 12.6823 18.2001 5.4079 5.4436 5.5721 5.5341 5.7957 6.1150 6.1477 6.1771 6.2145 6.2263 6.2458 6.3022 6.3869 6.3661 6.5566 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