Gaussian 09 GINC-KIMIK2131 CBGUSER 000075987 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.12479999999988 0 1 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,17,18,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.1,14.1/rA:36OOOOO1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;;s13;s13;s14;s3s5s15;s4s6s16;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17890.inp" -scrdir="/scratch/" chk=000075987.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075987 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 7 9 8 10 11 17 12 18 17 18 9 11 19 10 12 20 21 22 23 24 25 26 27 28 14 15 29 30 16 31 32 17 33 34 18 35 36 1.4295 1.4334 1.4296 1.4335 1.4311 1.3635 1.4311 1.3661 1.2243 1.2234 1.4963 1.4901 1.0808 1.4964 1.4901 1.0808 1.0813 1.082 1.0824 1.0822 1.0969 1.096 1.0957 1.0962 1.5337 1.5264 1.0957 1.0968 1.529 1.0965 1.0965 1.5088 1.0961 1.0958 1.5128 1.0964 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 1 1 9 9 11 2 2 10 10 12 1 1 7 7 21 2 2 8 8 23 3 3 3 7 7 25 4 4 4 8 8 27 14 14 14 15 15 29 13 13 13 16 16 31 13 13 13 17 17 33 14 14 14 18 18 35 3 3 5 4 4 6 3 4 7 7 7 7 7 8 8 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 17 18 11 19 11 19 19 12 20 12 20 20 21 22 21 22 22 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 5 15 15 6 16 16 115.4837 115.5057 114.2866 119.0379 120.8956 118.577 114.1396 114.2849 119.0364 120.8902 118.577 114.1437 117.5514 117.4624 118.6016 118.2552 114.9955 117.4334 117.4229 119.0915 118.178 114.8267 109.512 108.9363 109.4711 110.7698 109.4141 108.7164 109.5141 109.2653 109.3012 111.0357 109.2196 108.4772 112.3784 110.1309 109.1855 109.6713 108.5188 106.7836 112.3519 109.4642 109.8737 108.7509 109.0358 107.224 112.5265 110.0805 110.5666 108.3511 108.0514 107.079 113.0888 110.6917 110.2422 107.8302 108.7646 105.9377 126.1768 110.1229 123.7 125.856 108.9666 125.1621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 11 11 18 18 18 12 12 11 11 19 19 1 1 1 9 9 9 19 19 19 12 12 20 20 2 2 2 10 10 10 20 20 20 15 15 15 29 29 29 30 30 30 14 14 14 29 29 29 30 30 30 13 13 13 31 31 31 32 32 32 13 13 33 33 34 34 14 14 35 35 36 36 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 11 11 17 17 12 12 12 18 18 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 25 26 5 15 8 27 28 6 16 21 22 21 22 3 25 26 3 25 26 3 25 26 23 24 23 24 4 27 28 4 27 28 4 27 28 16 31 32 16 31 32 16 31 32 17 33 34 17 33 34 17 33 34 18 35 36 18 35 36 18 35 36 3 5 3 5 3 5 4 6 4 6 4 6 -179.9977 -58.7111 60.0474 -0.0006 -179.7879 179.9955 -58.1825 60.3807 0.0071 178.6381 -5.1038 -152.1826 145.1969 -1.8819 126.344 6.1712 -113.6662 59.6602 -60.5126 179.65 -91.8642 147.9629 28.1255 -4.7182 -152.1933 145.5811 -1.8941 126.3486 5.5957 -113.9865 59.6629 -61.09 179.3278 -91.8591 147.388 27.8057 -177.0944 -56.1666 61.33 60.3139 -178.7584 -61.2618 -56.6338 64.2939 -178.2095 -62.9965 57.9692 176.078 59.8542 -179.1801 -61.0713 176.1589 -62.8754 55.2334 -63.1529 57.9668 174.8473 175.5102 -63.3701 53.5103 58.8999 -179.9804 -63.1 -57.4337 122.7727 -179.3847 0.8217 64.9221 -114.8715 -86.2742 92.3686 151.0009 -30.3563 36.5499 -144.8073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 216 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= 10440 NPrTT= 53082 LenC2= 9429 LenP2D= 30122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.88D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00122 0.00244 0.00325 0.00422 0.00480 0.00768 0.01335 0.01923 0.02368 0.02488 0.02859 0.03132 0.03406 0.03530 0.03727 0.03887 0.04240 0.04502 0.04677 0.04768 0.04895 0.05009 0.05338 0.05439 0.05578 0.05771 0.05928 0.06326 0.07067 0.08366 0.08491 0.08864 0.09139 0.09775 0.11310 0.11532 0.11939 0.12342 0.12780 0.12935 0.13263 0.13670 0.14055 0.14714 0.15112 0.15842 0.15953 0.16067 0.16575 0.17614 0.20701 0.21662 0.22155 0.22556 0.22768 0.24162 0.24389 0.25314 0.25955 0.26291 0.27346 0.28417 0.29168 0.29374 0.29845 0.29860 0.30594 0.32045 0.32697 0.33005 0.33532 0.34020 0.34052 0.34074 0.34100 0.34114 0.34129 0.34161 0.34171 0.34209 0.34306 0.34371 0.34695 0.34863 0.35601 0.35654 0.35772 0.35846 0.35866 0.35908 0.37119 0.38919 0.40690 0.42050 0.43638 0.50226 0.53363 0.54176 0.90047 0.93506 0.97526 RFO step: Lambda=-2.23286462D-07. 1 2 3 0.00226306 0.00000325 0.00000000 0.00000151 0.00000005 0.00000005 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 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 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 2.85221 2.87708 2.85779 2.87077 2.79545 2.66820 2.82306 2.64398 2.36068 2.37060 2.82492 2.86481 2.07916 2.82687 2.85616 2.07345 2.06681 2.07217 2.07334 2.07211 2.08910 2.08802 2.08291 2.08754 2.91935 2.93945 2.08551 2.09378 2.94419 2.09307 2.09156 2.86708 2.08554 2.08813 2.86843 2.09067 2.08263 2.04265 2.03336 2.04649 1.97690 2.15195 2.06270 1.97566 1.98426 1.98843 2.09459 2.07567 2.03349 1.98311 1.99841 2.08658 2.08263 2.03399 2.00592 1.99487 2.07039 2.07390 2.04227 1.93526 1.90137 1.85491 1.93703 1.91449 1.91903 1.86133 1.91256 1.88991 1.93922 1.95616 1.90341 1.96977 1.92188 1.90868 1.91108 1.88524 1.86383 1.97751 1.90951 1.92449 1.88474 1.90295 1.86062 1.95787 1.92922 1.90258 1.87538 1.89854 1.89916 1.94294 1.91039 1.92120 1.89311 1.89946 1.89593 2.14807 1.92157 2.21353 2.14560 1.93165 2.20536 -1.99708 0.13957 2.20651 -0.08153 3.05389 -2.70177 -0.60121 1.47312 -0.06607 3.04111 0.05834 -2.65006 2.71907 0.01066 0.91908 -1.19669 2.96246 -0.32997 -2.44574 1.71341 -3.01199 1.15543 -0.96861 -0.03411 -2.70442 2.67555 0.00524 2.74799 0.66465 -1.46983 1.55028 -0.53306 -2.66754 -1.16946 3.03038 0.89590 3.10576 -1.07351 0.96749 0.96436 3.06828 -1.17391 -1.07853 1.02540 3.06639 -1.08654 1.00617 3.09285 1.06088 -3.12960 -1.04291 3.08436 -1.10612 0.98056 -1.26674 0.82595 2.90863 2.89854 -1.29195 0.79073 0.88344 2.97613 -1.22438 -1.23496 1.90018 2.92442 -0.22362 0.87118 -2.27687 -1.90315 1.20258 2.27714 -0.90031 0.21738 -2.96007 -0.00005 -0.00003 -0.00002 0.00000 0.00001 0.00008 0.00007 -0.00004 0.00002 0.00001 -0.00001 0.00004 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00004 0.00000 0.00000 0.00008 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00011 0.00000 0.00000 0.00005 -0.00003 -0.00001 0.00002 0.00000 0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00004 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00004 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00014 -0.00007 -0.00001 -0.00002 -0.00006 0.00001 0.00012 -0.00007 -0.00002 0.00000 -0.00006 0.00002 -0.00004 0.00007 -0.00003 0.00003 -0.00005 0.00002 -0.00007 -0.00004 -0.00004 -0.00004 0.00002 -0.00005 -0.00003 -0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00006 0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00005 -0.00003 -0.00006 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00003 -0.00005 -0.00002 -0.00005 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00008 -0.00002 -0.00007 -0.00001 -0.00004 0.00002 -0.00006 -0.00001 -0.00004 0.00000 -0.00004 0.00001 -0.00018 -0.00006 -0.00006 -0.00011 0.00001 0.00018 0.00014 -0.00022 0.00002 0.00000 -0.00002 0.00016 0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00008 0.00004 -0.00006 0.00000 -0.00006 0.00006 0.00002 0.00003 0.00017 0.00004 -0.00002 -0.00005 -0.00001 0.00002 0.00005 -0.00008 -0.00001 0.00003 -0.00020 0.00019 -0.00009 0.00034 -0.00013 -0.00021 0.00009 0.00003 -0.00016 0.00008 0.00001 -0.00005 0.00007 -0.00022 0.00005 0.00013 -0.00019 0.00008 -0.00033 0.00015 0.00018 -0.00017 0.00016 0.00019 0.00001 -0.00003 -0.00014 -0.00010 -0.00016 -0.00002 -0.00008 0.00011 0.00023 0.00024 -0.00007 -0.00002 -0.00003 -0.00009 -0.00004 -0.00014 0.00014 0.00002 0.00001 -0.00007 0.00004 0.00020 0.00001 -0.00019 0.00003 0.00001 -0.00007 -0.00009 -0.00014 -0.00016 0.00012 0.00008 0.00020 -0.00008 0.00017 -0.00009 0.00001 -0.00001 0.00000 -0.00243 -0.00243 -0.00242 -0.00028 -0.00031 -0.00341 -0.00366 -0.00348 0.00016 0.00013 0.00010 0.00015 0.00002 0.00007 -0.00007 -0.00015 0.00004 -0.00030 -0.00039 -0.00019 -0.00024 -0.00032 -0.00013 0.00025 0.00020 0.00009 0.00004 0.00034 0.00064 0.00032 0.00037 0.00067 0.00035 0.00051 0.00081 0.00049 -0.00006 -0.00003 0.00012 -0.00013 -0.00010 0.00004 -0.00003 -0.00001 0.00014 -0.00007 0.00011 -0.00008 -0.00002 0.00016 -0.00004 -0.00013 0.00005 -0.00014 0.00049 0.00049 0.00056 0.00039 0.00039 0.00046 0.00037 0.00037 0.00044 0.00057 0.00053 0.00040 0.00037 0.00046 0.00043 0.00139 0.00136 0.00153 0.00150 0.00118 0.00115 0.00000 -0.00002 -0.00007 0.00005 -0.00004 -0.00001 0.00008 -0.00002 0.00000 0.00001 -0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00008 -0.00004 0.00000 -0.00010 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00007 0.00014 -0.00001 0.00001 -0.00009 0.00003 0.00005 0.00000 0.00002 0.00007 -0.00002 -0.00005 0.00000 0.00007 0.00000 -0.00006 0.00001 -0.00003 0.00004 -0.00004 0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00006 -0.00005 0.00002 -0.00006 0.00006 0.00004 -0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00009 -0.00005 -0.00002 -0.00002 0.00002 -0.00001 0.00004 -0.00010 0.00003 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0.00008 0.00002 0.00001 0.00024 0.00000 -0.00002 -0.00016 0.00000 0.00002 0.00003 -0.00007 0.00000 -0.00004 -0.00006 0.00018 -0.00007 0.00024 -0.00010 -0.00016 0.00009 0.00005 -0.00009 0.00006 -0.00004 -0.00005 0.00014 -0.00022 -0.00001 0.00014 -0.00022 0.00012 -0.00037 0.00018 0.00020 -0.00016 0.00012 0.00018 0.00007 -0.00008 -0.00013 -0.00016 -0.00010 0.00002 -0.00013 0.00011 0.00025 0.00024 -0.00008 0.00007 -0.00008 -0.00011 -0.00005 -0.00012 0.00013 0.00006 -0.00008 -0.00004 0.00007 0.00008 0.00000 -0.00014 0.00001 0.00011 -0.00007 -0.00003 -0.00014 -0.00020 0.00014 0.00004 0.00019 -0.00013 0.00021 -0.00008 0.00003 0.00001 -0.00003 -0.00205 -0.00199 -0.00198 -0.00078 -0.00101 -0.00402 -0.00433 -0.00407 0.00030 0.00045 0.00012 0.00029 0.00001 0.00019 0.00008 -0.00001 0.00016 -0.00011 -0.00020 -0.00003 -0.00002 -0.00011 0.00006 0.00027 0.00020 0.00009 0.00002 0.00068 0.00097 0.00066 0.00066 0.00095 0.00064 0.00081 0.00110 0.00079 -0.00012 -0.00021 -0.00002 -0.00012 -0.00022 -0.00002 -0.00005 -0.00014 0.00005 0.00012 0.00019 0.00001 0.00012 0.00019 0.00002 -0.00005 0.00002 -0.00015 0.00046 0.00053 0.00056 0.00043 0.00050 0.00053 0.00042 0.00049 0.00052 -0.00007 -0.00031 -0.00013 -0.00036 -0.00012 -0.00035 0.00165 0.00180 0.00174 0.00190 0.00141 0.00157 2.85204 2.87700 2.85766 2.87072 2.79542 2.66838 2.82328 2.64374 2.36070 2.37062 2.82489 2.86493 2.07922 2.82689 2.85616 2.07346 2.06681 2.07215 2.07331 2.07208 2.08905 2.08805 2.08284 2.08753 2.91930 2.93953 2.08553 2.09379 2.94443 2.09307 2.09154 2.86693 2.08554 2.08815 2.86847 2.09060 2.08263 2.04261 2.03329 2.04668 1.97683 2.15219 2.06260 1.97550 1.98435 1.98848 2.09450 2.07573 2.03344 1.98306 1.99854 2.08636 2.08262 2.03414 2.00570 1.99499 2.07002 2.07408 2.04247 1.93510 1.90149 1.85509 1.93709 1.91441 1.91890 1.86117 1.91246 1.88993 1.93909 1.95626 1.90367 1.97001 1.92180 1.90875 1.91100 1.88513 1.86378 1.97739 1.90964 1.92455 1.88465 1.90291 1.86069 1.95795 1.92922 1.90244 1.87539 1.89866 1.89909 1.94292 1.91025 1.92100 1.89325 1.89950 1.89612 2.14794 1.92178 2.21345 2.14563 1.93165 2.20533 -1.99913 0.13758 2.20454 -0.08232 3.05289 -2.70579 -0.60553 1.46906 -0.06577 3.04157 0.05846 -2.64977 2.71908 0.01085 0.91917 -1.19670 2.96263 -0.33008 -2.44594 1.71338 -3.01200 1.15532 -0.96854 -0.03384 -2.70422 2.67563 0.00526 2.74867 0.66562 -1.46917 1.55094 -0.53211 -2.66690 -1.16865 3.03148 0.89669 3.10564 -1.07372 0.96747 0.96424 3.06807 -1.17393 -1.07858 1.02525 3.06644 -1.08642 1.00636 3.09287 1.06100 -3.12941 -1.04290 3.08431 -1.10610 0.98041 -1.26628 0.82648 2.90919 2.89897 -1.29145 0.79126 0.88386 2.97662 -1.22386 -1.23503 1.89988 2.92429 -0.22399 0.87106 -2.27722 -1.90151 1.20439 2.27888 -0.89841 0.21879 -2.95851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000032 0.009169 0.002263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.818385e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 7 9 8 10 11 17 12 18 17 18 9 11 19 10 12 20 21 22 23 24 25 26 27 28 14 15 29 30 16 31 32 17 33 34 18 35 36 1.5093 1.5225 1.5123 1.5191 1.4793 1.412 1.4939 1.3991 1.2492 1.2545 1.4949 1.516 1.1002 1.4959 1.5114 1.0972 1.0937 1.0965 1.0972 1.0965 1.1055 1.1049 1.1022 1.1047 1.5449 1.5555 1.1036 1.108 1.558 1.1076 1.1068 1.5172 1.1036 1.105 1.5179 1.1063 1.1021 -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 = 0.0001|-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 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 11 12 1 1 9 9 11 2 2 10 10 12 1 1 7 7 21 2 2 8 8 23 3 3 3 7 7 25 4 4 4 8 8 27 14 14 14 15 15 29 13 13 13 16 16 31 13 13 13 17 17 33 14 14 14 18 18 35 3 3 5 4 4 6 3 4 7 7 7 7 7 8 8 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 17 18 11 19 11 19 19 12 20 12 20 20 21 22 21 22 22 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 5 15 15 6 16 16 117.0351 116.5027 117.2555 113.268 123.2974 118.184 113.197 113.6898 113.9287 120.0113 118.9269 116.5102 113.6237 114.5002 119.5522 119.3259 116.5391 114.9307 114.2976 118.6245 118.8256 117.0134 110.8824 108.9402 106.2783 110.9834 109.6923 109.9524 106.6464 109.5816 108.2841 111.1089 112.0796 109.0576 112.8597 110.1156 109.3596 109.4965 108.0163 106.7898 113.3028 109.4067 110.2652 107.9874 109.031 106.6055 112.1779 110.5361 109.0098 107.4513 108.7784 108.8141 111.3225 109.457 110.0768 108.467 108.8309 108.6288 123.0753 110.0979 126.8257 122.934 110.6753 126.3576 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 17 11 11 18 18 18 12 12 11 11 19 19 1 1 1 9 9 9 19 19 19 12 12 20 20 2 2 2 10 10 10 20 20 20 15 15 15 29 29 29 30 30 30 14 14 14 29 29 29 30 30 30 13 13 13 31 31 31 32 32 32 13 13 33 33 34 34 14 14 35 35 36 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 11 11 11 17 17 12 12 12 18 18 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 7 25 26 5 15 8 27 28 6 16 21 22 21 22 3 25 26 3 25 26 3 25 26 23 24 23 24 4 27 28 4 27 28 4 27 28 16 31 32 16 31 32 16 31 32 17 33 34 17 33 34 17 33 34 18 35 36 18 35 36 18 35 36 3 5 3 5 3 5 4 6 4 6 4 -114.4242 7.9965 126.4239 -4.6715 174.9753 -154.7999 -34.4467 84.4037 -3.7857 174.2429 3.3428 -151.8375 155.7911 0.6107 52.6596 -68.5652 169.7367 -18.9058 -140.1306 98.1713 -172.5741 66.2011 -55.497 -1.9545 -154.9518 153.2976 0.3003 157.4483 38.0816 -84.215 88.8247 -30.542 -152.8386 -67.0051 173.6282 51.3315 177.9467 -61.5073 55.4329 55.2538 175.7998 -67.26 -61.7952 58.7508 175.691 -62.254 57.6492 177.2074 60.7841 -179.3127 -59.7546 176.7209 -63.3759 56.1822 -72.5788 47.3236 166.6523 166.0741 -74.0234 45.3052 50.6173 170.5197 -70.1516 -70.7578 108.8725 167.5571 -12.8126 49.9147 -130.455 -109.0425 68.9029 130.4705 -51.5841 12.4549 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 240.12479999999988 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,17,18,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.1,14.1/rA:36OOOOO1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;;s13;s13;s14;s3s5s15;s4s6s16;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.175196 0.000000 3.483396 6.003967 0.000000 5.371439 3.483470 4.868645 0.000000 5.034546 7.304578 2.308456 5.848584 0.000000 6.077657 5.031189 4.881512 2.306756 6.279962 0.000000 1.429547 5.175025 2.385962 5.534245 4.186588 5.815525 0.000000 5.037146 1.429585 6.054885 2.385997 7.192249 4.183439 5.781410 0.000000 1.433389 3.958540 3.034176 4.585703 5.037906 4.871036 1.496300 4.589694 0.000000 4.256672 1.433538 5.595226 3.034220 6.484682 5.035251 5.157076 1.496411 4.219376 0.000000 2.452807 5.691651 1.431069 5.385779 2.718945 5.806958 1.490094 6.039582 2.597885 5.298223 0.000000 5.033893 2.452821 5.366215 1.431064 6.707861 2.715606 5.437213 1.490103 4.206145 2.597920 5.665607 0.000000 5.806203 6.650076 2.872460 3.975223 3.502707 3.332109 4.976892 6.072691 4.933839 6.137118 4.213351 4.973961 0.000000 5.978544 6.103329 3.544169 3.153863 3.671811 3.321214 5.457939 5.331127 5.278443 5.344579 4.603201 4.423549 1.533663 0.000000 5.772570 7.457783 2.356090 5.196199 2.413526 4.778552 4.728989 7.079883 5.143662 6.868099 3.684783 6.140087 1.526421 2.542564 0.000000 6.588255 5.753410 4.696031 2.344879 5.153457 2.432525 6.271043 4.715653 5.736212 5.117467 5.686448 3.678422 2.544317 1.529007 3.904964 0.000000 4.639796 6.827890 1.363540 5.195537 1.224305 5.288681 3.643177 6.680116 4.322719 6.181298 2.363541 5.994966 2.524075 3.063637 1.508767 4.484828 0.000000 5.871854 4.642402 4.641562 1.366143 5.695451 1.223423 5.712649 3.645841 4.868612 4.325333 5.488223 2.366004 3.079861 2.537862 4.499535 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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 H 1S 2S 20 H 1S 2S 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 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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 H 1S|2S|20 H 1S|2S|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 1.13261 0.85903 0.97317 0.93881 0.99646 1.17530 1.19410 0.24045 0.36232 0.37997 1.13261 0.85903 0.97324 0.93867 1.26569 1.00237 1.09763 0.40777 0.25889 0.31605 1.13232 0.85931 0.94900 0.87476 1.22175 1.02480 1.20971 0.39970 0.16495 0.39601 1.13234 0.85929 0.95172 0.86968 1.13086 1.12141 1.19979 0.29727 0.27714 0.38772 1.13249 0.85918 0.97569 0.83991 1.04866 1.29038 1.05814 0.35588 0.42113 0.23602 1.13249 0.85919 0.97513 0.84265 1.15621 1.17075 1.07111 0.40584 0.40470 0.19979 1.17426 0.81408 0.76444 0.48796 0.83004 0.88812 0.90395 -0.00563 0.12244 0.08937 1.17426 0.81409 0.76498 0.48360 0.96212 0.76233 0.89790 0.15572 -0.00420 0.05521 1.17429 0.81421 0.76654 0.58812 0.89175 0.86089 0.88544 0.10182 0.12353 0.13839 1.17429 0.81425 0.76691 0.58699 0.95334 0.84309 0.84126 0.16750 0.10886 0.09060 1.17430 0.81415 0.75248 0.59236 0.97987 0.73281 0.92926 0.18903 0.02320 0.11976 1.17429 0.81413 0.75144 0.60074 0.87229 0.87264 0.89845 0.12443 0.11757 0.09409 1.17424 0.81425 0.72449 0.61762 0.86137 0.92779 0.89302 0.06368 0.18797 0.11693 1.17426 0.81422 0.72648 0.61707 0.86223 0.92127 0.89341 0.06482 0.18579 0.12775 1.17420 0.81413 0.72554 0.66017 0.90553 0.86689 0.93600 0.12478 0.12370 0.19459 1.17420 0.81414 0.72505 0.66357 0.88502 0.90085 0.92115 0.10104 0.15931 0.17471 1.17457 0.81392 0.80798 0.22669 0.74672 0.88673 0.83575 0.13917 0.04355 0.08381 1.17458 0.81390 0.80871 0.22732 0.79866 0.79425 0.87398 0.10476 0.09754 0.06106 0.52443 0.22963 0.52443 0.23192 0.52186 0.26353 0.51947 0.25116 0.51876 0.25991 0.51984 0.25233 0.51183 0.24604 0.51687 0.24698 0.51391 0.24437 0.51676 0.24180 0.51601 0.23684 0.51762 0.26898 0.51752 0.25923 0.51825 0.25680 0.51243 0.25887 0.51212 0.25007 0.51224 0.26470 0.51290 0.24926 0.0291 2.2737 -0.0409 2.2742 -104.4781 -110.3813 -110.4429 6.5015 13.1494 7.4804 3.9560 -1.9472 -2.0088 6.5015 13.1494 7.4804 40.4041 50.5942 3.5597 -49.4692 22.3668 -21.8012 22.0717 -29.5817 3.9043 -2.9411 -3535.0171 -2738.1869 -630.7899 140.8557 156.8724 101.6946 58.7704 57.1073 28.3631 -1031.0159 -730.1902 -528.0378 -9.8640 22.0020 -33.6474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.12479999999988 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,17,18,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.1,14.1/rA:36OOOOO1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;;s13;s13;s14;s3s5s15;s4s6s16;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.197852 0.000000 2.989710 7.138544 0.000000 3.772347 3.756935 5.623919 0.000000 3.864173 7.691618 2.340800 5.988255 0.000000 3.605717 5.060464 4.518540 2.332328 5.654381 0.000000 1.509327 5.346591 2.466832 5.203114 3.822924 4.575682 0.000000 4.004875 1.512276 6.728285 2.410338 7.084064 4.171339 5.400629 0.000000 1.522484 4.775153 2.899335 4.333094 4.591081 3.355806 1.494883 4.733032 0.000000 3.357695 1.519144 6.255699 3.297507 6.450115 4.811519 4.641701 1.495916 4.364344 0.000000 2.583027 6.708433 1.479287 6.009425 2.780968 5.218204 1.515990 6.579961 2.649746 5.826273 0.000000 3.662858 2.531414 6.031996 1.493899 6.718427 2.763548 5.023806 1.511416 4.028494 2.604585 6.140724 0.000000 4.238245 7.376641 3.046285 4.389664 3.485224 3.239973 4.734923 6.407167 4.333394 6.531416 4.363721 5.403899 0.000000 4.035371 6.601653 3.799085 3.421687 3.575342 3.173273 4.942098 5.461082 4.590628 5.624289 4.808721 4.663947 1.544854 0.000000 4.529641 8.219670 2.401609 5.629333 2.476782 4.580163 4.631283 7.390728 4.681210 7.231229 3.781034 6.552543 1.555488 2.583242 0.000000 4.476107 6.042465 4.946077 2.400273 5.037615 2.476977 5.627297 4.741498 4.924106 5.306318 5.851568 3.788285 2.591950 1.557996 3.981065 0.000000 3.587204 7.568378 1.411953 5.609298 1.249217 4.830637 3.484882 6.937526 3.947920 6.490764 2.465900 6.321066 2.550123 3.095473 1.517195 4.516362 0.000000 3.693988 4.840396 4.823621 1.399136 5.427284 1.254468 4.920182 3.668044 3.947225 4.360608 5.501634 2.460641 3.196152 2.539929 4.575309 1.517910 4.814246 0.000000 2.191030 5.327841 3.440763 5.896492 4.589537 5.465115 1.100245 5.665283 2.235811 4.713980 2.196079 5.509248 5.827365 5.956214 5.672873 6.588831 4.432562 5.797442 0.000000 5.004393 2.199294 7.639214 2.795579 7.799493 4.854772 6.436595 1.097220 5.793806 2.242650 7.552820 2.229059 7.035759 5.938942 8.082805 5.068011 7.716173 4.177592 6.709669 0.000000 2.201980 5.446412 2.566848 4.245045 4.476619 2.752276 2.245811 5.165018 1.093711 5.038730 2.884616 4.193393 3.533634 4.052773 4.004451 4.392039 3.589085 3.521667 3.170420 6.164149 0.000000 2.214727 4.321391 3.967146 4.544987 5.659913 3.653183 2.245612 4.547109 1.096544 4.253575 3.585965 3.880576 5.258721 5.450260 5.732706 5.542532 5.044384 4.346045 2.551653 5.634350 1.862882 0.000000 2.313724 2.217366 5.247028 3.359736 5.561358 4.422135 3.554264 2.239217 3.405697 1.097165 4.742983 2.799192 5.862805 5.122714 6.422275 5.054665 5.573064 4.118285 3.651404 3.164833 4.154057 3.417000 0.000000 4.109075 2.209293 6.916219 4.054748 6.791106 5.776297 5.328399 2.240941 5.274819 1.096511 6.406290 3.556021 7.224449 6.189312 7.828526 5.944101 7.016952 5.188323 5.304919 2.555318 5.981105 5.227701 1.870550 0.000000 2.937600 6.919508 2.114720 6.293849 2.272554 5.850959 2.172708 6.760713 3.474631 5.854923 1.105504 6.520698 4.731749 4.944103 3.990484 6.105319 2.494076 5.919743 2.597284 7.664185 3.800785 4.390614 4.800899 6.259654 0.000000 3.504786 7.501106 2.079780 6.984808 3.561671 5.985444 2.155921 7.499645 3.217381 6.731821 1.104933 7.022398 5.112773 5.759099 4.396617 6.806057 3.193658 6.415753 2.510652 8.508863 3.417974 4.000038 5.636877 7.328344 1.810157 0.000000 2.915306 2.657737 5.302404 2.133160 6.288668 2.456847 4.128807 2.167770 3.023080 2.738320 5.328880 1.102229 5.106884 4.635538 6.138620 4.023496 5.800781 2.586523 4.605039 3.127158 3.259725 2.789618 2.544114 3.814873 5.826689 6.129389 0.000000 4.640844 3.017021 6.865579 2.118380 7.691084 3.043514 5.914734 2.181720 4.766690 3.498619 7.052576 1.104680 6.015713 5.359231 7.286706 4.260757 7.200546 2.913273 6.393011 2.568069 4.823169 4.475655 3.815077 4.400947 7.515160 7.877930 1.797324 0.000000 3.711627 6.840293 2.752878 4.111312 3.882345 2.510153 4.140454 6.003513 3.493712 6.162653 3.993914 4.879334 1.103605 2.185682 2.187087 2.808280 2.803926 2.856572 5.233610 6.738082 2.576124 4.346202 5.451421 6.975935 4.587532 4.677740 4.419861 5.437688 0.000000 5.282890 8.186207 3.988915 4.938379 4.416302 3.652932 5.769773 7.136560 5.252717 7.421499 5.377252 6.029363 1.107980 2.179223 2.171001 2.849475 3.484990 3.648398 6.868358 7.686330 4.350634 6.109808 6.825914 8.130433 5.778456 6.039694 5.813675 6.494151 1.775383 0.000000 4.951073 7.427857 4.485708 4.202480 3.736705 4.213051 5.818707 6.217079 5.621194 6.352654 5.513762 5.550199 2.179554 1.107606 2.837813 2.172540 3.490863 3.465985 6.807509 6.567705 5.107656 6.512824 5.914533 6.780979 5.484871 6.455454 5.635429 6.234099 3.095127 2.500046 0.000000 3.201970 5.938787 3.388730 3.254090 2.962061 3.364519 4.179789 4.908632 4.042472 4.822812 4.120226 4.335534 2.189993 1.106808 2.803071 2.185626 2.725278 2.705878 5.121320 5.461360 3.747332 4.926971 4.245168 5.324610 4.125918 5.156547 4.242317 5.202783 2.577960 3.099146 1.775527 0.000000 5.328581 8.891547 3.322290 6.154801 2.607535 5.377090 5.509069 7.969218 5.669346 7.798360 4.578024 7.222772 2.200438 2.825905 1.103620 4.294524 2.127005 5.173165 6.509538 8.564794 5.052389 6.730919 7.049187 8.287440 4.565634 5.207240 6.929721 7.973783 3.105012 2.534755 2.632201 3.116720 0.000000 5.122317 8.923081 2.574245 6.404722 3.213260 5.016454 4.970802 8.172896 4.972407 8.036467 4.017239 7.229233 2.181806 3.523739 1.104991 4.769117 2.145283 5.244143 5.995392 8.919368 4.187055 5.986137 7.179995 8.701400 4.395983 4.377938 6.713626 7.891230 2.508847 2.464827 3.819350 3.823496 1.795982 0.000000 5.364820 6.899400 5.485321 3.190383 5.728548 2.761708 6.403314 5.598354 5.588120 6.297087 6.551364 4.497724 2.744881 2.190807 4.231562 1.106335 5.069281 2.142872 7.408908 5.875984 4.893509 6.176696 6.061756 6.976682 6.893337 7.425387 4.723595 4.754724 2.982638 2.557711 2.596028 3.093277 4.505550 4.849890 0.000000 4.980169 5.994229 5.753195 2.395969 5.498554 3.321442 6.261730 4.572777 5.656836 5.188771 6.535769 3.889707 3.525905 2.195629 4.768648 1.102081 5.196501 2.144424 7.147324 4.678930 5.271867 6.226508 5.123891 5.667072 6.647721 7.552524 4.377010 4.360314 3.857869 3.772639 2.416249 2.589983 4.908507 5.655484 1.793744 0.000000 0.5333954 0.2776330 0.2143531 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= 212 212 213 213 213 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 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 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 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 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 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= 10440 NPrTT= 53082 LenC2= 9449 LenP2D= 30322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.48D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 211 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -917.815218421515 -917.742855962575 0.072362458940 -918.030691625128 -0.287835662553 -918.066546957476 -0.035855332348 -918.157574809763 -0.091027852287 -918.161055041377 -0.003480231614 -918.161277353860 -0.000222312483 -918.161327352230 -0.000049998370 -918.161335973197 -0.000008620967 -918.161392584414 -0.000056611217 -918.161392571687 0.000000012727 -918.161392810396 -0.000000238709 -918.161392869203 -0.000000058807 -918.161392894669 -0.000000025466 -918.161392896294 -0.000000001625 -918.161392896301 -0.000000000007 -918.161392896312 -0.000000000011 -918.161392896 17 9.155452910460e+02 -4.937808789715e+03 1.709975021414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 4160749568 MDV= 3885953189 LenX= 3885953189 LenY= 3885906092 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14537185e-02 8.94539288e-01 -1.60797837e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029156740 -0.048062086 0.031122375 0.019537235 -0.054086410 -0.029230144 0.004790019 0.006723803 -0.019408499 -0.000778403 0.001919700 0.020430176 -0.011664330 -0.020435094 0.037509585 0.007109604 -0.005240951 -0.042715599 -0.020142934 0.021454345 -0.012599075 -0.006817634 0.029270604 0.009033340 -0.003970953 0.022626764 -0.019165738 -0.012853323 0.017654076 0.021706943 -0.001253412 -0.018276313 0.012157066 0.013466051 -0.008603941 -0.015069702 0.002576182 0.002532141 -0.002480837 -0.002645877 -0.002193712 -0.003613617 -0.003971137 0.002019057 -0.000374716 0.008209410 0.010865877 0.001983653 -0.004022652 0.037727451 -0.021575511 -0.023286382 0.023152574 0.034047069 -0.002053474 -0.011499055 -0.007429446 0.013219544 -0.002063105 0.003534985 0.005177230 0.007949997 0.005656028 0.004774859 -0.004700624 -0.008244927 -0.010129211 -0.001687103 -0.001777265 0.005424639 -0.004510653 0.008090667 0.002572531 -0.002780842 0.005204820 -0.006056694 -0.001301123 0.005040740 -0.001009609 -0.005013592 -0.004563362 0.001640770 0.003412983 -0.007018586 0.002242736 -0.002894791 -0.004189836 -0.000206012 0.005866805 -0.003686017 -0.003050371 0.003481611 0.004879698 0.000711216 -0.005622614 0.004898735 -0.002896368 0.000977545 0.004607923 -0.002360458 -0.000317390 -0.007264481 -0.003654460 0.003363467 -0.005185486 0.002214926 -0.001709401 0.005689040 0.054086410 0.014799058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.198552504993 -918.198577888326 -0.000025383332 -918.198576820784 0.000001067542 -918.198578188272 -0.000001367488 -918.198578200477 -0.000000012205 -918.198578222671 -0.000000022195 -918.198578224115 -0.000000001443 -918.198578224131 -0.000000000016 -918.198578224146 -0.000000000015 -918.198578224 9 9.140380250733e+02 -4.959537921967e+03 1.722442268139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 4160749568 MDV= 3885953189 LenX= 3885953189 LenY= 3885906092 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= 23436 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 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 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-0.11319 -0.05250 -0.00487 -0.00802 -0.00950 -0.05205 0.01362 0.06354 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 O 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 H 1S 2S 20 H 1S 2S 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 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 O 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 H 1S|2S|20 H 1S|2S|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 1.13273 0.85898 0.97295 0.97456 1.14704 1.19506 0.96452 0.38829 0.40409 0.28813 1.13277 0.85893 0.98005 0.96262 1.15856 0.96164 1.17647 0.38640 0.28361 0.40472 1.13241 0.85930 0.95032 0.89898 1.24455 0.99410 1.17611 0.46241 0.18098 0.37235 1.13244 0.85924 0.95555 0.88929 1.08268 1.12038 1.20429 0.26947 0.33175 0.41628 1.13254 0.85915 0.97746 0.85295 1.02638 1.28594 1.06363 0.38075 0.42733 0.23097 1.13252 0.85916 0.97303 0.86390 1.19840 1.13696 1.04454 0.42727 0.38287 0.25136 1.17443 0.81412 0.76688 0.51332 0.82473 0.89063 0.84895 0.00771 0.09361 0.07978 1.17441 0.81409 0.76606 0.51196 0.90514 0.76982 0.89193 0.12376 0.01114 0.05829 1.17442 0.81422 0.76693 0.62272 0.90640 0.93910 0.74387 0.16586 0.15919 0.05905 1.17442 0.81420 0.76687 0.62218 0.87589 0.84260 0.87325 0.14713 0.11399 0.14843 1.17437 0.81415 0.74689 0.62963 0.90731 0.71503 0.98215 0.09840 0.05711 0.18170 1.17441 0.81409 0.75187 0.63711 0.88588 0.80102 0.90595 0.13089 0.09921 0.10792 1.17429 0.81425 0.72442 0.63293 0.84335 0.91956 0.89343 0.05373 0.19061 0.13990 1.17429 0.81425 0.72394 0.63792 0.84021 0.92932 0.88583 0.04619 0.19491 0.13916 1.17424 0.81417 0.72547 0.66767 0.89891 0.85229 0.93459 0.13408 0.10984 0.18294 1.17424 0.81418 0.72514 0.67236 0.88689 0.88202 0.91786 0.10361 0.14401 0.17354 1.17472 0.81389 0.81261 0.25531 0.71028 0.87398 0.82734 0.16247 0.04477 0.05881 1.17470 0.81392 0.81315 0.24759 0.77780 0.81415 0.82592 0.07758 0.08931 0.07352 0.51358 0.25450 0.51622 0.24376 0.50902 0.22914 0.51354 0.25532 0.50643 0.21669 0.51430 0.26879 0.50300 0.23854 0.51040 0.26666 0.50832 0.24196 0.51261 0.25398 0.51056 0.23324 0.51367 0.28028 0.51335 0.27457 0.51183 0.24113 0.50876 0.26784 0.50776 0.25597 0.50744 0.27787 0.50985 0.24802 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 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.326354 -0.305759 -0.271510 -0.261375 -0.237094 -0.270011 -0.014169 -0.026610 -0.351772 -0.378963 -0.306748 -0.308345 -0.386474 -0.386017 -0.494217 -0.493841 0.265819 0.292346 0.231923 0.240017 0.261839 0.231145 0.276879 0.216908 0.258461 0.222945 0.249720 0.233407 0.256205 0.206053 0.212075 0.247034 0.223402 0.236272 0.214688 0.242123 0.00000 -7.54302579e-01 2.38411594e-01 -3.00646986e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9172 0.6060 -0.7642 2.1510 -111.7238 -92.6444 -112.3011 8.6150 8.7399 3.3222 -6.1673 12.9120 -6.7447 8.6150 8.7399 3.3222 -42.1853 -23.1872 -6.0673 -54.0765 39.8858 -19.5116 26.1994 -19.9595 -3.0511 -2.6177 -4203.3217 -1889.3030 -651.6169 338.1312 69.2404 210.3446 54.1497 53.7151 55.6482 -1062.3060 -792.5484 -431.6156 5.7128 -10.7096 12.0845 0 -918.1985782 5.862E-9 2.932E-5 -4.5852659,9.599783,-5.0145171,6.4050525,6.4979174,2.4699869 C01 [X(C12H18O6)] -0.7543026 0.2384116 -0.300647 @ -0.000042275 -0.000026997 -0.000051204 0.000003364 0.000023728 0.000002120 -0.000003339 -0.000072117 -0.000037183 -0.000098530 0.000058825 -0.000036384 -0.000010505 -0.000015634 0.000014854 -0.000000490 0.000009028 -0.000009160 0.000039479 0.000053031 -0.000043480 0.000002775 -0.000063846 -0.000024488 0.000030243 -0.000007809 0.000021333 0.000005644 -0.000011401 0.000033085 -0.000030693 0.000023891 0.000048210 0.000039705 -0.000038968 -0.000037547 0.000018004 0.000019011 0.000024865 -0.000063989 -0.000023695 0.000027696 0.000011790 -0.000046808 0.000042659 0.000067757 0.000047031 -0.000036344 -0.000016957 0.000086792 -0.000031851 0.000063174 -0.000020039 0.000072150 0.000010119 -0.000005538 -0.000007965 0.000002331 0.000006793 0.000000857 -0.000003183 -0.000011291 0.000000213 -0.000004618 -0.000000803 -0.000012256 0.000013304 0.000008617 -0.000012632 -0.000000878 -0.000003403 -0.000007470 0.000000071 -0.000018061 -0.000024636 -0.000000344 -0.000007249 -0.000008919 0.000001974 0.000012725 0.000026397 0.000002428 0.000019917 0.000018853 0.000002940 0.000003548 0.000001813 -0.000006224 -0.000000972 0.000001590 0.000008526 0.000004527 0.000008104 0.000000612 0.000004880 -0.000004775 -0.000008411 0.000000452 0.000002194 -0.000008007 0.000013638 -0.000002470 -0.000019185 -0.000010114 0.000025070 -0.000006615 -0.000011691 0.000016700 240.12479999999988 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,17,18,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.1,14.1/rA:36OOOOO1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;;s13;s13;s14;s3s5s15;s4s6s16;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000075987 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H18O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.12479999999988 0 1 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,17,18,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.1,14.1/rA:36OOOOO1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;;s13;s13;s14;s3s5s15;s4s6s16;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32171.inp" -scrdir="/scratch/" chk=000075987-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 000075987 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000212 0.000071 0.083413 0.028773 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.203536e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1404.8590850629 216 504 216 69 69 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 0 240.12479999999988 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,17,18,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.1,14.1/rA:36OOOOO1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;;s13;s13;s14;s3s5s15;s4s6s16;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.197853 0.000000 2.989709 7.138544 0.000000 3.772347 3.756935 5.623918 0.000000 3.864173 7.691619 2.340800 5.988255 0.000000 3.605717 5.060464 4.518539 2.332328 5.654380 0.000000 1.509327 5.346591 2.466833 5.203114 3.822925 4.575682 0.000000 4.004875 1.512276 6.728284 2.410338 7.084065 4.171339 5.400628 0.000000 1.522485 4.775153 2.899335 4.333094 4.591081 3.355806 1.494883 4.733032 0.000000 3.357695 1.519145 6.255698 3.297506 6.450115 4.811519 4.641700 1.495916 4.364344 0.000000 2.583027 6.708433 1.479287 6.009424 2.780969 5.218203 1.515991 6.579961 2.649745 5.826272 0.000000 3.662858 2.531414 6.031996 1.493899 6.718427 2.763548 5.023806 1.511415 4.028494 2.604585 6.140724 0.000000 4.238245 7.376641 3.046285 4.389664 3.485223 3.239972 4.734923 6.407167 4.333394 6.531416 4.363721 5.403899 0.000000 4.035371 6.601653 3.799084 3.421687 3.575342 3.173272 4.942098 5.461082 4.590627 5.624288 4.808721 4.663946 1.544854 0.000000 4.529641 8.219671 2.401609 5.629333 2.476782 4.580163 4.631284 7.390728 4.681211 7.231228 3.781034 6.552543 1.555489 2.583242 0.000000 4.476107 6.042465 4.946076 2.400274 5.037614 2.476976 5.627297 4.741499 4.924106 5.306317 5.851568 3.788285 2.591949 1.557996 3.981065 0.000000 3.587204 7.568378 1.411952 5.609297 1.249217 4.830636 3.484882 6.937526 3.947919 6.490763 2.465900 6.321066 2.550122 3.095473 1.517194 4.516361 0.000000 3.693988 4.840397 4.823621 1.399136 5.427284 1.254468 4.920182 3.668044 3.947225 4.360608 5.501633 2.460641 3.196152 2.539928 4.575309 1.517910 4.814246 0.000000 2.191030 5.327842 3.440763 5.896492 4.589537 5.465115 1.100244 5.665283 2.235811 4.713980 2.196079 5.509249 5.827365 5.956214 5.672873 6.588830 4.432562 5.797442 0.000000 5.004394 2.199294 7.639214 2.795579 7.799493 4.854772 6.436596 1.097221 5.793807 2.242650 7.552819 2.229059 7.035759 5.938942 8.082805 5.068012 7.716173 4.177592 6.709669 0.000000 2.201980 5.446412 2.566849 4.245045 4.476620 2.752275 2.245811 5.165018 1.093711 5.038730 2.884616 4.193393 3.533634 4.052773 4.004452 4.392039 3.589085 3.521667 3.170420 6.164149 0.000000 2.214728 4.321392 3.967146 4.544987 5.659913 3.653183 2.245611 4.547109 1.096544 4.253575 3.585964 3.880576 5.258721 5.450260 5.732707 5.542532 5.044384 4.346045 2.551653 5.634351 1.862882 0.000000 2.313724 2.217366 5.247027 3.359735 5.561358 4.422134 3.554264 2.239216 3.405697 1.097164 4.742983 2.799192 5.862805 5.122714 6.422275 5.054665 5.573064 4.118285 3.651405 3.164832 4.154057 3.417001 0.000000 4.109075 2.209293 6.916219 4.054747 6.791107 5.776297 5.328398 2.240941 5.274819 1.096511 6.406290 3.556021 7.224449 6.189312 7.828526 5.944101 7.016952 5.188323 5.304919 2.555318 5.981105 5.227701 1.870549 0.000000 2.937600 6.919508 2.114720 6.293849 2.272555 5.850959 2.172708 6.760713 3.474630 5.854923 1.105504 6.520698 4.731750 4.944103 3.990485 6.105319 2.494076 5.919743 2.597283 7.664186 3.800785 4.390613 4.800899 6.259654 0.000000 3.504786 7.501107 2.079780 6.984808 3.561671 5.985444 2.155921 7.499645 3.217380 6.731820 1.104933 7.022398 5.112773 5.759099 4.396617 6.806056 3.193658 6.415752 2.510651 8.508863 3.417974 4.000038 5.636877 7.328344 1.810157 0.000000 2.915307 2.657737 5.302405 2.133160 6.288669 2.456847 4.128808 2.167769 3.023080 2.738320 5.328880 1.102229 5.106884 4.635538 6.138621 4.023496 5.800781 2.586523 4.605040 3.127158 3.259726 2.789619 2.544113 3.814873 5.826690 6.129389 0.000000 4.640845 3.017021 6.865579 2.118380 7.691084 3.043515 5.914734 2.181720 4.766691 3.498619 7.052576 1.104680 6.015713 5.359231 7.286707 4.260758 7.200546 2.913274 6.393012 2.568069 4.823169 4.475656 3.815076 4.400947 7.515160 7.877930 1.797323 0.000000 3.711627 6.840293 2.752878 4.111312 3.882345 2.510153 4.140455 6.003513 3.493713 6.162652 3.993914 4.879334 1.103605 2.185682 2.187087 2.808279 2.803925 2.856572 5.233610 6.738083 2.576124 4.346202 5.451421 6.975935 4.587532 4.677739 4.419861 5.437689 0.000000 5.282890 8.186207 3.988915 4.938379 4.416302 3.652932 5.769774 7.136560 5.252717 7.421499 5.377252 6.029363 1.107979 2.179223 2.171001 2.849475 3.484990 3.648398 6.868358 7.686330 4.350634 6.109808 6.825914 8.130433 5.778456 6.039694 5.813675 6.494152 1.775383 0.000000 4.951073 7.427858 4.485708 4.202480 3.736705 4.213050 5.818708 6.217079 5.621194 6.352654 5.513762 5.550199 2.179555 1.107607 2.837813 2.172540 3.490863 3.465984 6.807509 6.567705 5.107656 6.512825 5.914533 6.780979 5.484872 6.455454 5.635429 6.234099 3.095127 2.500047 0.000000 3.201970 5.938787 3.388729 3.254090 2.962061 3.364519 4.179789 4.908632 4.042472 4.822811 4.120225 4.335535 2.189993 1.106808 2.803071 2.185626 2.725277 2.705879 5.121320 5.461360 3.747333 4.926971 4.245168 5.324610 4.125918 5.156547 4.242317 5.202784 2.577960 3.099146 1.775527 0.000000 5.328581 8.891548 3.322290 6.154802 2.607535 5.377090 5.509070 7.969218 5.669346 7.798360 4.578025 7.222772 2.200439 2.825906 1.103621 4.294524 2.127006 5.173166 6.509539 8.564795 5.052390 6.730920 7.049187 8.287440 4.565635 5.207241 6.929722 7.973783 3.105012 2.534756 2.632202 3.116720 0.000000 5.122317 8.923081 2.574245 6.404722 3.213260 5.016453 4.970802 8.172896 4.972407 8.036466 4.017238 7.229233 2.181806 3.523739 1.104992 4.769116 2.145283 5.244143 5.995391 8.919368 4.187055 5.986137 7.179994 8.701399 4.395983 4.377938 6.713626 7.891230 2.508847 2.464827 3.819351 3.823496 1.795983 0.000000 5.364820 6.899400 5.485320 3.190383 5.728548 2.761707 6.403314 5.598354 5.588120 6.297087 6.551364 4.497724 2.744881 2.190807 4.231562 1.106335 5.069280 2.142872 7.408908 5.875984 4.893509 6.176696 6.061756 6.976682 6.893337 7.425386 4.723594 4.754724 2.982637 2.557711 2.596028 3.093278 4.505551 4.849889 0.000000 4.980169 5.994230 5.753194 2.395969 5.498553 3.321442 6.261730 4.572778 5.656836 5.188770 6.535768 3.889707 3.525904 2.195628 4.768648 1.102081 5.196500 2.144424 7.147323 4.678931 5.271867 6.226508 5.123890 5.667072 6.647721 7.552524 4.377010 4.360314 3.857868 3.772639 2.416248 2.589983 4.908507 5.655484 1.793744 0.000000 C12H18O6 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 0 240.12479999999988 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,17,18,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.1,14.1/rA:36OOOOO1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;;s13;s13;s14;s3s5s15;s4s6s16;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5333954 0.2776330 0.2143531 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= 10440 NPrTT= 53082 LenC2= 9449 LenP2D= 30322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.48D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -917.868796922097 -917.959149397046 -0.090352474949 -918.015827770761 -0.056678373715 -917.593509382759 0.422318388002 -918.166504753486 -0.572995370728 -918.195670802612 -0.029166049126 -918.198164653232 -0.002493850620 -918.198285308578 -0.000120655345 -918.198303704245 -0.000018395667 -918.198313687146 -0.000009982901 -918.198536092216 -0.000222405070 -918.198536425368 -0.000000333152 -918.198536435166 -0.000000009798 -918.198536576466 -0.000000141300 -918.198536608574 -0.000000032108 -918.198536609329 -0.000000000755 -918.198536609527 -0.000000000198 -918.198536609529 -0.000000000003 -918.198536609544 -0.000000000015 -918.198536610 19 9.140381439510e+02 -4.959537991288e+03 1.722442225665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754402. 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= 23436 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= 1.01D-14 1.00D-09 XBig12= 1.76D+02 5.32D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.16D+02 3.18D+00. 108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 3.63D-01 4.39D-02. 108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.41D-04 7.89D-04. 69 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.56D-08 9.13D-06. 5 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 5.94D-13 6.53D-08. 1 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 2.25D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 507 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.871 -7.109 148.472 -3.131 -0.798 126.137 223.261 -8.470 231.250 -0.828 3.900 264.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2683.900S Fri Jun 9 12:13:52 2017 -18.81166 -18.80847 -18.78538 -18.77229 -18.76713 -18.76259 -10.03425 -10.03050 -9.97319 -9.96951 -9.95788 -9.95754 -9.95477 -9.94041 -9.91762 -9.91593 -9.90648 -9.90480 -1.01236 -1.00816 -0.97049 -0.95769 -0.93642 -0.93078 -0.74710 -0.71878 -0.69660 -0.67765 -0.62258 -0.61078 -0.59693 -0.56878 -0.54909 -0.53460 -0.51049 -0.50450 -0.47124 -0.45708 -0.45409 -0.44162 -0.43372 -0.43072 -0.42278 -0.41857 -0.41034 -0.39861 -0.39318 -0.38626 -0.36549 -0.36403 -0.36238 -0.34834 -0.33886 -0.33777 -0.33346 -0.33032 -0.31512 -0.30849 -0.30368 -0.29896 -0.29660 -0.28170 -0.27239 -0.26514 -0.25905 -0.23355 -0.22835 -0.22728 -0.21198 -0.05277 -0.04943 0.00492 0.01373 0.03203 0.03589 0.04310 0.07797 0.08966 0.09695 0.10044 0.10358 0.10653 0.11416 0.11927 0.12253 0.12611 0.13034 0.13241 0.14101 0.14686 0.15597 0.15658 0.16186 0.16638 0.17390 0.18601 0.19248 0.19274 0.20142 0.20342 0.21086 0.22016 0.22215 0.22611 0.23963 0.25766 0.26176 0.27041 0.27486 0.28070 0.28362 0.28916 0.29634 0.30942 0.31097 0.31325 0.32113 0.32554 0.32935 0.34244 0.35003 0.35958 0.36926 0.37218 0.37789 0.38022 0.38748 0.40210 0.40868 0.41798 0.42370 0.42750 0.44517 0.45389 0.45965 0.46428 0.47443 0.48815 0.49392 0.49821 0.50919 0.54983 0.57066 0.57658 0.62660 0.63522 0.66921 0.68362 0.71227 0.74521 0.75290 0.76634 0.77879 0.78542 0.79019 0.80563 0.81695 0.83524 0.84062 0.86812 0.87055 0.88026 0.88573 0.90444 0.91966 0.92474 0.95172 0.96382 0.96987 0.99109 1.01609 1.02822 1.04704 1.05688 1.06267 1.08952 1.09852 1.11982 1.13566 1.13876 1.14966 1.15373 1.17380 1.21001 1.24796 1.26622 1.28389 1.30138 1.33624 1.35106 1.36987 1.43042 1.59731 1.61169 1.67378 1.70275 1.71724 1.73005 22.37082 22.38758 22.41060 22.41473 22.54287 22.55340 22.56226 22.59267 22.61116 22.61687 22.65460 22.66096 41.46672 41.47486 41.49690 41.50355 41.53292 41.55175 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 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.326330 -0.305750 -0.271438 -0.261343 -0.237069 -0.270048 -0.013882 -0.026546 -0.352047 -0.378970 -0.306765 -0.308511 -0.386318 -0.386276 -0.494307 -0.493488 0.265764 0.292348 0.231899 0.240003 0.261885 0.231136 0.276867 0.216914 0.258444 0.222939 0.249721 0.233441 0.256188 0.206022 0.212081 0.247063 0.223409 0.236273 0.214618 0.242072 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 O O O O O O C C C C C C C C C C C C -0.326330 -0.305750 -0.271438 -0.261343 -0.237069 -0.270048 0.218017 0.213457 0.140975 0.114811 0.174618 0.174651 0.075892 0.072868 -0.034625 -0.036798 0.265764 0.292348 0.00000 -7.79178553e-01 1.72458244e-01 -2.81581425e-01 1.54870711e+02 -7.10860268e+00 1.48472327e+02 -3.13060136e+00 -7.98343359e-01 1.26137307e+02 -10.7028 -0.0004 0.0005 0.0010 2.2507 8.1819 15.5862 26.5037 41.0839 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 13.9712 26.2241 41.0575 47.5671 50.7014 62.1886 66.3759 76.1300 112.5818 121.8081 132.1712 168.6241 199.0495 215.0074 228.2651 270.8896 279.5338 289.3739 314.4181 344.2198 394.5269 404.1015 440.4505 469.3033 557.8537 587.7531 592.4424 668.1955 684.1191 698.1051 728.5082 773.1965 789.3470 792.0842 801.6575 816.5832 835.7744 882.5583 902.8791 909.9877 919.0303 929.6300 957.6202 983.2030 1001.0032 1030.4713 1033.4289 1041.2595 1047.0553 1054.9353 1062.8294 1097.1210 1102.8243 1122.2903 1124.9881 1131.4954 1138.9344 1150.5729 1188.9803 1206.3741 1211.9548 1230.4088 1240.1083 1247.1832 1255.3554 1280.4108 1314.1787 1318.3551 1322.8601 1341.9758 1357.2901 1372.7085 1390.7216 1405.9785 1451.2731 1453.0672 1455.0664 1467.6310 1469.1722 1472.1392 1482.0097 1492.4772 1631.8041 1655.0920 2985.1331 2993.7107 3010.3875 3011.1361 3018.2545 3024.2935 3041.8975 3063.3613 3072.7047 3076.6892 3079.8750 3089.6805 3092.4047 3092.5779 3096.8721 3116.4119 3181.0938 3204.6398 6.5300 5.8161 5.8462 5.4573 5.3264 6.4295 6.5849 3.5845 3.6083 3.3654 3.6998 3.1321 2.6847 4.0699 6.0630 3.7585 3.5523 3.9738 3.4463 2.2723 2.7123 2.7134 3.6162 2.7890 3.6347 4.3128 4.1162 3.0478 4.4261 3.3939 5.7498 3.0384 4.3945 4.0495 3.0142 2.3128 3.0090 2.9638 1.8399 1.5487 1.8908 2.6430 2.2529 2.1534 1.5301 1.2799 2.2353 2.4162 2.2129 2.2685 1.8548 1.3925 1.3334 1.8073 1.3355 2.0304 1.2899 1.5666 1.7363 1.3054 1.6174 1.3623 1.4493 1.3346 1.2220 1.2838 1.1455 1.3391 1.3298 1.4355 1.5322 1.5130 1.8853 2.1533 1.0902 1.0868 1.1065 1.1044 1.1124 1.2092 1.1113 1.1528 9.8933 9.8482 1.0605 1.0650 1.0567 1.0639 1.0598 1.0596 1.0963 1.0533 1.1017 1.1013 1.0738 1.0751 1.1017 1.1007 1.1001 1.0963 1.1204 1.1180 0.0008 0.0024 0.0058 0.0073 0.0081 0.0147 0.0171 0.0122 0.0269 0.0294 0.0381 0.0525 0.0627 0.1109 0.1861 0.1625 0.1635 0.1961 0.2007 0.1586 0.2487 0.2611 0.4133 0.3619 0.6664 0.8778 0.8512 0.8018 1.2205 0.9745 1.7979 1.0702 1.6132 1.4969 1.1413 0.9086 1.2384 1.3601 0.8837 0.7556 0.9409 1.3458 1.2172 1.2265 0.9033 0.8008 1.4065 1.5435 1.4294 1.4875 1.2345 0.9876 0.9555 1.3412 0.9958 1.5316 0.9858 1.2219 1.4462 1.1194 1.3997 1.2151 1.3132 1.2231 1.1347 1.2401 1.1656 1.3713 1.3711 1.5232 1.6631 1.6797 2.1484 2.5079 1.3529 1.3519 1.3802 1.4016 1.4146 1.5440 1.4381 1.5130 15.5213 15.8947 5.5681 5.6236 5.6423 5.6832 5.6885 5.7101 5.9769 5.8238 6.1285 6.1422 6.0011 6.0467 6.2072 6.2025 6.2160 6.2729 6.6798 6.7647 2.3939 0.9294 2.5624 3.1776 1.6852 0.8666 0.5155 1.2354 3.0079 7.6456 0.9375 2.7628 2.1921 3.0426 1.3474 14.3369 12.2790 21.0762 8.0864 10.0272 0.7971 8.4580 1.6470 6.4843 4.6541 2.7404 3.8581 3.5918 15.9787 4.5999 11.9030 6.4874 26.0789 63.5909 2.8925 1.5046 5.5941 5.3752 1.1849 4.5251 9.8553 61.2899 53.1727 33.0158 9.3289 2.0959 51.7101 8.0201 31.0830 119.3595 13.0286 5.7220 6.8521 74.1288 10.0882 134.6969 5.8747 4.0390 119.9909 12.6542 32.8681 15.7534 0.0860 94.4518 1.5439 26.2659 0.4124 4.3081 17.6081 6.3531 7.8459 6.9379 6.9338 4.9228 24.2241 16.7467 12.3967 1.5569 9.0235 0.7843 15.8009 2.0526 156.0217 185.1649 15.3277 36.1818 31.0133 9.7729 23.4558 24.3438 17.6414 23.5518 19.6885 7.7511 18.0904 37.2063 12.5735 21.0285 5.5984 34.8805 9.9083 10.3038 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 0.04 -0.18 -0.07 -0.04 0.13 0.00 -0.05 0.03 -0.12 -0.07 0.03 0.31 0.02 0.08 0.02 0.12 -0.08 0.04 0.01 -0.10 -0.12 -0.05 0.07 -0.06 0.02 -0.16 -0.05 -0.04 0.15 0.06 -0.03 0.01 -0.18 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