Gaussian 16 GINC-KWY-DESKTOP KWY Title ES64L-G16RevA.03 28-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 31 31 62 62 390 (5D, 7F) 6-311G(d,p) 87 87 C1[X(C13H14O4)] C1[X(C13H14O4)] RM062X 6-311G(d,p) FOpt #p opt freq 6-311g(d,p) scrf=(smd,solvent=ch2cl2) m062x 220.13670000000008 0 1 AuxInfo=1/0/N:20,28,1,2,4,10,7,6,5,3,11,13,8,23,16,12,9/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,14.1/rA:31C3C3C3C3C3C3CCOCCOC3HHOHHHCHHO1HHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s6;s9s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/PTSB/P_noH.log chk=P_noH.chk #p opt freq 6-311g(d,p) scrf=(smd,solvent=ch2cl2) m062x 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=101,11=2,25=1,30=1,70=32201,71=1,72=9,74=-55/1,2,3 4//1 5/5=2,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=101,11=2,25=1,30=1,70=32205,71=1,72=9,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title 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 12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 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 (Enter /home/kwy/g16/l101.exe) Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 16 20 20 20 28 28 28 2 6 14 3 15 4 16 5 17 6 7 10 8 18 19 9 13 20 11 11 21 22 12 27 13 23 28 24 25 26 29 30 31 1.3416 1.4846 1.085 1.4336 1.0822 1.425 1.2904 1.3578 1.0823 1.4939 1.503 1.5692 1.5359 1.0912 1.0983 1.4234 1.5279 1.5167 1.4064 1.515 1.0918 1.0916 1.432 1.0885 1.3453 1.192 1.447 1.0913 1.0912 1.0908 1.0851 1.0895 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 6 6 6 11 11 21 9 9 9 10 10 12 11 8 8 12 3 8 8 8 24 24 25 16 16 16 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 28 28 28 28 28 28 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 10 10 8 18 19 18 19 19 9 13 20 13 20 20 11 11 21 22 21 22 22 10 12 27 12 27 27 13 12 23 23 28 24 25 26 25 26 26 29 30 31 30 31 31 123.0462 120.3255 116.4774 118.7159 123.1957 118.0765 121.5013 115.06 123.4196 120.0794 119.8784 119.9692 120.8143 118.6147 120.5022 114.5425 104.911 112.3128 116.1175 108.8021 107.3946 108.5432 108.5571 107.0736 111.2036 111.6469 111.1723 102.5817 109.8448 110.0778 107.3597 114.3187 109.2618 107.8721 108.3403 108.2977 108.6201 112.8357 106.0139 108.9133 109.8211 110.9119 108.1308 108.4689 107.9868 128.0218 123.9887 121.2301 109.6877 109.329 110.1544 109.1945 109.1674 109.2898 104.8648 109.6527 109.5435 110.5995 110.5505 111.4223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 6 6 6 21 21 21 22 22 22 9 10 27 11 11 3 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 13 13 28 28 28 3 15 3 15 5 10 5 10 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 10 1 10 8 18 19 8 18 19 11 21 22 11 21 22 9 13 20 9 13 20 9 13 20 11 11 11 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 10 12 27 9 12 27 9 12 27 9 12 27 13 13 13 8 23 29 30 31 -2.317 176.4065 -177.6931 1.0304 10.9416 -112.6663 -173.517 62.8751 -5.6317 175.9068 175.579 -2.8826 3.8888 -173.0023 -177.781 5.328 -178.9629 2.6087 5.6413 -171.3567 -177.4705 5.5315 -12.5071 107.0416 164.4343 -76.0171 -142.9105 -20.1538 95.42 40.0818 162.8385 -81.5877 -173.3765 65.0432 -52.8649 61.6 -59.9803 -177.8884 37.3115 -76.6013 160.0456 -85.5808 160.5064 37.1533 158.362 44.4493 -78.9039 -96.2579 23.2138 140.2466 109.5589 -71.0281 -9.603 169.81 -126.4693 52.9437 56.9802 -62.726 177.1645 -179.5061 60.7877 -59.3217 -67.2663 173.0275 52.9181 91.5989 -28.6418 -144.7818 -62.2115 55.8203 175.2814 59.8741 177.9059 -62.6329 177.5138 -64.4544 55.0067 22.2733 -99.9103 138.9414 -7.4788 173.0789 176.7678 57.9962 -64.5724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 390 A 656 407 1255.4024649515 31 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt NBasis= 390 RedAO= T EigKep= 2.92D-04 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Berny optimization. local minimum Step number 17 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00423 0.00625 0.00996 0.01094 0.01439 0.01581 0.01793 0.01879 0.02067 0.02139 0.02228 0.02369 0.02512 0.02910 0.03133 0.03936 0.04134 0.04642 0.04842 0.05582 0.05668 0.05737 0.05872 0.05909 0.07332 0.09223 0.09641 0.09864 0.09975 0.10098 0.10144 0.10356 0.10543 0.11193 0.15256 0.15653 0.15905 0.15985 0.16005 0.16007 0.16037 0.16047 0.16160 0.16351 0.18996 0.20024 0.22498 0.22847 0.23756 0.24047 0.24854 0.25125 0.26827 0.27521 0.28484 0.29901 0.30270 0.30847 0.31570 0.32006 0.32904 0.33928 0.34600 0.34644 0.34667 0.34678 0.34721 0.34772 0.34841 0.34875 0.34988 0.35369 0.35398 0.35728 0.35984 0.36409 0.36773 0.38468 0.39519 0.41467 0.44549 0.48561 0.49794 0.56108 0.67226 1.07702 -1.67910853e-09 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 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 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 2.61204 2.64648 2.05035 2.63784 2.04743 2.63147 2.56023 2.64732 2.04582 2.64889 2.86667 2.86476 2.90667 2.07081 2.06235 2.69215 2.88737 2.86075 2.65291 2.87640 2.07030 2.06321 2.71777 2.05648 2.54237 2.25679 2.68192 2.06154 2.06346 2.06168 2.05605 2.06739 2.06730 2.13489 2.07552 2.07277 2.08479 2.12075 2.07758 2.08150 2.02925 2.17241 2.11415 2.10266 2.06637 2.09080 2.04027 2.15212 2.06011 2.05216 2.17084 2.03144 1.92620 1.89483 1.84588 1.88583 1.87333 1.93657 1.92630 1.95683 1.77297 1.90806 1.95505 1.85419 2.02981 1.93931 1.88949 1.85143 1.87911 1.86765 1.97366 1.83473 1.89010 1.93481 1.94334 1.88183 1.88751 1.88000 2.24070 2.16249 2.05654 1.91441 1.91645 1.92094 1.90247 1.90452 1.90486 1.84917 1.94073 1.94071 1.90887 1.90901 1.91404 -0.01177 -3.14112 3.12999 0.00063 0.00874 -3.12004 -3.13302 0.02139 0.00126 -3.13293 3.13092 -0.00327 0.01200 -3.12733 -3.13765 0.00622 3.13102 -0.00274 -0.01499 3.12509 3.12438 -0.01872 0.00461 3.13244 -3.13537 -0.00754 2.33423 -1.84571 0.20298 -0.80893 1.29431 -2.94018 -2.36215 1.80101 -0.24509 0.79315 -1.32687 2.91022 1.35568 -0.59581 -2.78845 -0.78995 -2.74144 1.34910 -2.79153 1.54017 -0.65248 -1.51931 0.52833 2.59680 1.77824 -1.36359 -0.27682 2.86453 -2.31129 0.83006 1.14892 -0.94136 -3.03867 -2.97913 1.21378 -0.88353 -1.02791 -3.11819 1.06769 1.51737 -0.59568 -2.60350 -1.32459 0.73078 2.82577 0.84136 2.89674 -1.29146 2.83602 -1.39178 0.70320 0.41114 -1.72719 2.42469 -0.07557 3.06625 -3.13975 1.07107 -1.06722 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 0.00005 0.00005 0.00005 0.00006 0.00006 0.00005 0.00005 0.00005 0.00004 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00000 -0.00003 -0.00000 0.00002 -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 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00004 -0.00000 0.00000 0.00000 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00000 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -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 0.00001 0.00001 0.00002 0.00000 0.00003 -0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00008 0.00009 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00004 -0.00000 -0.00004 0.00004 -0.00000 0.00001 0.00004 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00005 0.00005 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00005 -0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00008 -0.00007 -0.00006 -0.00009 -0.00009 -0.00008 -0.00010 -0.00010 -0.00009 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00007 -0.00007 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00003 -0.00000 0.00002 -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 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00004 -0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00002 0.00000 0.00004 -0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00003 0.00009 0.00009 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00004 -0.00000 -0.00004 -0.00001 -0.00006 -0.00004 -0.00002 -0.00006 -0.00004 0.00004 0.00007 0.00006 0.00008 0.00011 0.00010 0.00005 0.00004 0.00004 0.00007 0.00006 0.00006 0.00006 0.00005 0.00005 -0.00004 0.00000 -0.00003 -0.00000 -0.00003 0.00000 -0.00003 0.00001 -0.00002 -0.00006 -0.00006 -0.00005 -0.00009 -0.00009 -0.00008 -0.00010 -0.00010 -0.00009 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00000 -0.00005 -0.00006 -0.00002 -0.00004 -0.00004 -0.00001 0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00007 -0.00007 -0.00007 2.61204 2.64648 2.05035 2.63784 2.04743 2.63147 2.56022 2.64732 2.04582 2.64890 2.86667 2.86476 2.90667 2.07081 2.06235 2.69215 2.88737 2.86076 2.65294 2.87639 2.07031 2.06320 2.71774 2.05648 2.54239 2.25678 2.68192 2.06154 2.06346 2.06168 2.05605 2.06739 2.06730 2.13489 2.07552 2.07278 2.08479 2.12074 2.07759 2.08150 2.02925 2.17241 2.11416 2.10265 2.06638 2.09079 2.04027 2.15212 2.06011 2.05217 2.17082 2.03142 1.92621 1.89484 1.84585 1.88586 1.87334 1.93655 1.92634 1.95683 1.77297 1.90806 1.95503 1.85418 2.02981 1.93931 1.88949 1.85141 1.87913 1.86766 1.97363 1.83473 1.89010 1.93484 1.94334 1.88184 1.88751 1.88000 2.24071 2.16248 2.05654 1.91441 1.91644 1.92095 1.90247 1.90453 1.90486 1.84917 1.94072 1.94071 1.90887 1.90901 1.91404 -0.01177 -3.14111 3.12999 0.00065 0.00874 -3.12000 -3.13302 0.02143 0.00126 -3.13292 3.13091 -0.00327 0.01199 -3.12735 -3.13766 0.00619 3.13110 -0.00265 -0.01498 3.12510 3.12440 -0.01870 0.00461 3.13239 -3.13537 -0.00759 2.33422 -1.84578 0.20294 -0.80894 1.29425 -2.94022 -2.36211 1.80108 -0.24503 0.79323 -1.32676 2.91032 1.35574 -0.59577 -2.78841 -0.78987 -2.74138 1.34916 -2.79147 1.54021 -0.65243 -1.51935 0.52833 2.59677 1.77824 -1.36363 -0.27682 2.86450 -2.31128 0.83003 1.14885 -0.94142 -3.03872 -2.97922 1.21369 -0.88361 -1.02801 -3.11828 1.06760 1.51737 -0.59569 -2.60352 -1.32462 0.73075 2.82577 0.84131 2.89669 -1.29148 2.83599 -1.39183 0.70319 0.41115 -1.72715 2.42470 -0.07558 3.06627 -3.13982 1.07100 -1.06729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000211 0.000055 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.649079e-09 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 16 20 20 20 28 28 28 2 6 14 3 15 4 16 5 17 6 7 10 8 18 19 9 13 20 11 11 21 22 12 27 13 23 28 24 25 26 29 30 31 1.3822 1.4005 1.085 1.3959 1.0835 1.3925 1.3548 1.4009 1.0826 1.4017 1.517 1.516 1.5381 1.0958 1.0913 1.4246 1.5279 1.5138 1.4039 1.5221 1.0956 1.0918 1.4382 1.0882 1.3454 1.1942 1.4192 1.0909 1.0919 1.091 1.088 1.094 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 6 6 6 11 11 21 9 9 9 10 10 12 11 8 8 12 3 8 8 8 24 24 25 16 16 16 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 28 28 28 28 28 28 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 10 10 8 18 19 18 19 19 9 13 20 13 20 20 11 11 21 22 21 22 22 10 12 27 12 27 27 13 12 23 23 28 24 25 26 25 26 26 29 30 31 30 31 31 122.3204 118.9188 118.7608 119.4497 121.51 119.0367 119.261 116.2677 124.4698 121.1321 120.4734 118.3943 119.7938 116.8989 123.3072 118.0356 117.58 124.3799 116.3929 110.363 108.5659 105.7612 108.0502 107.334 110.9572 110.369 112.1182 101.5835 109.3239 112.0163 106.2372 116.2998 111.1145 108.26 106.0791 107.665 107.0086 113.0823 105.1223 108.295 110.8567 111.345 107.8209 108.1461 107.716 128.3826 123.9013 117.8309 109.6875 109.8047 110.0618 109.0033 109.1209 109.1405 105.9498 111.1954 111.1946 109.3703 109.378 109.6666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 6 6 6 21 21 21 22 22 22 9 10 27 11 11 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 13 13 28 28 3 15 3 15 5 10 5 10 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 10 1 10 8 18 19 8 18 19 11 21 22 11 21 22 9 13 20 9 13 20 9 13 20 11 11 11 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 10 12 27 9 12 27 9 12 27 9 12 27 13 13 13 8 23 29 30 -0.6743 -179.9731 179.3352 0.0363 0.5005 -178.7649 -179.5089 1.2256 0.0723 -179.5036 179.3886 -0.1873 0.6874 -179.1826 -179.7739 0.3562 179.394 -0.1572 -0.8588 179.0547 179.0138 -1.0727 0.2643 179.4754 -179.6434 -0.4323 133.7416 -105.7517 11.6298 -46.3482 74.1585 -168.46 -135.3415 103.1901 -14.0426 45.4441 -76.0243 166.743 77.6749 -34.1372 -159.7665 -45.2607 -157.0728 77.2979 -159.9428 88.2451 -37.3842 -87.0501 30.2709 148.7856 101.8858 -78.128 -15.8607 164.1255 -132.4273 47.5588 65.8281 -53.9361 -174.1031 -170.6915 69.5442 -50.6227 -58.8949 -178.6591 61.1739 86.9388 -34.1299 -149.1696 -75.8936 41.8709 161.9048 48.2066 165.9711 -73.9951 162.4922 -79.7433 40.2905 23.5566 -98.9607 138.9247 -4.3298 175.6832 -179.8943 61.3676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13670000000008 AuxInfo=1/0/N:20,28,1,2,4,10,7,6,5,3,11,13,8,23,16,12,9/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,14.1/rA:31C3C3C3C3C3C3CCOCCOC3HHOHHHCHHO1HHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s6;s9s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.341554 0.000000 2.388074 1.433552 0.000000 2.825404 2.494073 1.424976 0.000000 2.505642 2.856090 2.411114 1.357757 0.000000 1.484576 2.485130 2.840370 2.480615 1.493930 0.000000 3.889363 4.346307 3.777901 2.461166 1.503038 2.601997 0.000000 4.547762 5.287561 4.947542 3.735001 2.578838 3.077452 1.535857 0.000000 4.404120 5.143297 4.900695 3.880541 2.844357 3.053644 2.442630 1.423435 0.000000 2.421819 3.426680 3.834645 3.495254 2.544453 1.569190 3.318626 3.123016 2.434571 0.000000 3.811812 4.809143 4.970796 4.256770 3.101654 2.591464 3.166121 2.280091 1.406418 1.515019 0.000000 4.233347 5.398301 5.669282 4.898916 3.573238 2.949686 3.346289 2.326752 2.267098 2.411865 1.431972 0.000000 4.552081 5.576432 5.593199 4.586503 3.251750 3.122527 2.534705 1.527927 2.303966 3.148209 2.254068 1.345273 0.000000 1.085025 2.108784 3.384943 3.909782 3.480666 2.194899 4.757261 5.214447 5.003227 2.743461 4.139086 4.413380 4.945839 0.000000 2.135601 1.082231 2.164869 3.453097 3.935422 3.485077 5.422197 6.361494 6.162833 4.293061 5.745441 6.338196 6.595694 2.482167 0.000000 3.519035 2.299444 1.290444 2.391936 3.605640 4.125770 4.850475 6.083948 6.003716 5.024379 6.164281 6.936324 6.837370 4.403307 2.499247 0.000000 3.905361 3.465945 2.176772 1.082252 2.117271 3.467521 2.648092 4.003092 4.265299 4.387194 4.926441 5.571817 5.077827 4.989827 4.329434 2.680068 0.000000 4.628626 4.832510 3.963306 2.539881 2.122989 3.477439 1.091207 2.148384 2.892902 4.103850 3.914789 4.275007 3.441318 5.587124 5.877698 4.827829 2.271649 0.000000 4.201587 4.689521 4.204522 2.985565 2.110068 3.011124 1.098298 2.153783 3.342904 4.002359 3.881312 3.683069 2.643390 4.999741 5.726464 5.259527 3.141936 1.760889 0.000000 6.031419 6.678959 6.157222 4.820863 3.866051 4.574551 2.518283 1.516663 2.406697 4.568032 3.513043 3.450285 2.495176 6.727354 7.759550 7.183559 4.793153 2.578040 2.904790 0.000000 2.686080 3.327462 3.581669 3.379454 2.789244 2.187410 3.702916 3.632201 2.680815 1.091811 2.127980 3.342766 4.011290 3.125320 4.118004 4.616548 4.203992 4.254766 4.553872 4.967365 0.000000 2.562159 3.717572 4.461145 4.368056 3.459371 2.169203 4.279586 4.010113 3.348989 1.091639 2.127305 2.678782 3.683701 2.421049 4.401987 5.620720 5.335786 5.138376 4.825634 5.446103 1.773367 0.000000 5.216963 6.252681 6.301386 5.299196 4.002040 3.885671 3.170146 2.449348 3.463579 4.170284 3.400682 2.241355 1.192044 5.538959 7.242905 7.537281 5.740981 4.049254 2.850725 3.007169 5.102870 4.574527 0.000000 6.419987 7.045270 6.493209 5.127191 4.209274 4.988993 2.729845 2.146287 3.347427 5.257711 4.318458 3.991827 2.788937 7.123670 8.123580 7.500900 5.022613 2.768413 2.701273 1.091342 5.756483 6.100508 2.875312 0.000000 6.353677 6.820223 6.109460 4.740608 4.039305 4.971555 2.770775 2.141630 2.661175 4.935114 3.991695 4.257798 3.438697 7.149799 7.886744 7.001869 4.518830 2.405560 3.350193 1.091206 5.109112 5.910938 4.053903 1.778995 0.000000 6.648887 7.416495 7.015427 5.737537 4.697171 5.172359 3.466758 2.151811 2.662016 4.894086 3.593599 3.414689 2.679184 7.232257 8.486111 8.081450 5.789279 3.629551 3.844499 1.090845 5.328434 5.655471 3.149300 1.778401 1.779640 0.000000 4.572978 5.558449 5.788341 5.169771 4.110753 3.532437 4.184918 3.156221 2.038465 2.158104 1.088520 2.050739 3.084663 4.758302 6.412887 6.924137 5.821379 4.834531 4.937375 4.140554 2.487681 2.438262 4.175580 5.042509 4.549652 3.977650 0.000000 4.770088 3.666297 2.386497 2.826460 4.182120 5.076638 5.112324 6.411391 6.403384 5.929685 6.852083 7.669249 7.399199 5.734505 3.946039 1.447010 2.520097 4.775407 5.541293 7.265111 5.456511 6.680563 8.091724 7.536681 6.895128 8.224871 7.614760 0.000000 5.532165 4.310051 3.219006 3.875364 5.223446 6.013789 6.195626 7.483644 7.419496 6.826527 7.823251 8.677526 8.457185 6.414480 4.339808 2.019158 3.602342 5.850868 6.608109 8.336207 6.287627 7.508711 9.152046 8.612732 7.934928 9.289009 8.540697 1.085138 0.000000 4.967914 4.018750 2.689440 2.788305 4.066514 5.058327 4.868746 6.025110 5.878281 5.678782 6.457860 7.402720 7.159295 5.966443 4.441136 2.083578 2.342580 4.406539 5.474560 6.779339 5.087943 6.516571 7.952483 7.158478 6.292375 7.695721 7.140840 1.089509 1.787869 0.000000 5.047530 4.051815 2.729926 2.840156 4.151125 5.206392 4.873884 6.294977 6.524675 6.248460 7.061377 7.720176 7.271269 6.048125 4.434676 2.082371 2.308720 4.474074 5.123902 7.044075 5.934023 7.043648 7.834309 7.162678 6.700391 8.066840 7.920093 1.089709 1.787505 1.800487 0.000000 C13H14O4 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 0 220.13670000000008 AuxInfo=1/0/N:20,28,1,2,4,10,7,6,5,3,11,13,8,23,16,12,9/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,14.1/rA:31C3C3C3C3C3C3CCOCCOC3HHOHHHCHHO1HHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s6;s9s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0014664 0.3121179 0.2744169 -19.66972 -19.66490 -19.63893 -19.61515 -10.67477 -10.64849 -10.62222 -10.61423 -10.58930 -10.56251 -10.54591 -10.54586 -10.54424 -10.53840 -10.53784 -10.53425 -10.53038 -1.26561 -1.22168 -1.18484 -1.14020 -0.95952 -0.92027 -0.88375 -0.85963 -0.83264 -0.79873 -0.77766 -0.74164 -0.70273 -0.68328 -0.67450 -0.65464 -0.61009 -0.60162 -0.57515 -0.56060 -0.55737 -0.54733 -0.54018 -0.52488 -0.51952 -0.50825 -0.49738 -0.49272 -0.48124 -0.46974 -0.46268 -0.45266 -0.44835 -0.44733 -0.43947 -0.42983 -0.41926 -0.41134 -0.38634 -0.37272 -0.35796 -0.34663 -0.33890 -0.31189 -0.24351 -0.01549 0.03144 0.05343 0.08357 0.09789 0.09976 0.11437 0.12435 0.13212 0.13900 0.14755 0.15026 0.15411 0.15794 0.15861 0.16487 0.16997 0.18039 0.18986 0.19600 0.20506 0.23074 0.24841 0.26178 0.26456 0.27836 0.28260 0.28887 0.30978 0.31942 0.32890 0.33293 0.35180 0.35356 0.36549 0.37249 0.39778 0.40233 0.41099 0.42080 0.42792 0.43627 0.44636 0.45126 0.45796 0.46617 0.47486 0.48124 0.48834 0.50272 0.51484 0.51737 0.52427 0.52675 0.53799 0.54679 0.55153 0.56263 0.56581 0.56978 0.58569 0.59742 0.60052 0.61153 0.62345 0.62799 0.63238 0.63785 0.64434 0.64584 0.65112 0.65280 0.66493 0.66842 0.67601 0.67918 0.68337 0.69326 0.69497 0.70726 0.72023 0.72637 0.73290 0.74484 0.75588 0.78079 0.78754 0.81031 0.82185 0.82694 0.83667 0.86200 0.87053 0.87730 0.89707 0.90928 0.92238 0.93211 0.94845 0.97126 0.98855 1.00616 1.00908 1.01663 1.03780 1.06418 1.07033 1.08554 1.11184 1.12880 1.13309 1.15806 1.16744 1.18929 1.20300 1.20923 1.22602 1.24638 1.25564 1.28148 1.29323 1.32313 1.34268 1.36249 1.37726 1.39980 1.40965 1.41778 1.43038 1.44686 1.47113 1.48656 1.49114 1.49160 1.49531 1.50851 1.51833 1.51953 1.53358 1.53991 1.55507 1.56791 1.57028 1.58236 1.59686 1.60995 1.61434 1.62157 1.62305 1.62914 1.63896 1.64844 1.65118 1.65719 1.67551 1.68386 1.68571 1.70066 1.71125 1.71563 1.71777 1.72759 1.73704 1.76007 1.77550 1.78563 1.79154 1.80696 1.81150 1.82527 1.83769 1.85954 1.86974 1.87989 1.89926 1.91436 1.92096 1.93600 1.93917 1.96700 1.98202 1.99314 2.00097 2.01322 2.02053 2.03221 2.04721 2.06071 2.07177 2.08769 2.10714 2.11923 2.13856 2.16583 2.16815 2.17476 2.19337 2.19778 2.23295 2.25972 2.28646 2.31879 2.32907 2.34991 2.36625 2.38073 2.39590 2.40526 2.41651 2.44473 2.44966 2.46448 2.48276 2.51539 2.52410 2.52963 2.53305 2.54200 2.56327 2.57068 2.58125 2.58948 2.60266 2.60885 2.63691 2.63928 2.64099 2.66544 2.67991 2.68985 2.70245 2.72014 2.72953 2.73528 2.77172 2.78213 2.79915 2.82749 2.84276 2.85363 2.88019 2.89461 2.90798 2.92480 2.93206 2.95398 2.96794 2.99522 3.00761 3.02713 3.04156 3.04842 3.08811 3.09494 3.12137 3.13987 3.15240 3.18192 3.18827 3.21126 3.22261 3.25857 3.26992 3.31394 3.32029 3.33612 3.34805 3.37953 3.39708 3.44081 3.44263 3.49045 3.53734 3.56050 3.59731 3.63259 3.66601 3.70549 3.79277 3.81796 3.84488 3.85474 3.85886 3.88124 3.88716 3.95092 4.00305 4.04297 4.08826 4.11422 4.14182 4.15845 4.16697 4.21948 4.22502 4.30158 4.32771 4.43081 4.75974 5.01817 5.05919 5.10145 5.12489 5.19899 5.37720 5.39374 5.44670 5.54679 5.83446 5.88938 5.92736 23.62844 23.80236 23.84956 23.88250 23.89138 23.93251 23.95186 23.97895 24.01030 24.02067 24.03058 24.24998 24.33275 50.01531 50.03741 50.06270 50.13785 1-A. 5.5449 3.4621 3.6783 7.5008 -97.5510 -85.0256 -106.4542 4.9533 -7.7406 -4.1396 -1.2074 11.3180 -10.1106 4.9533 -7.7406 -4.1396 91.1080 6.3579 17.7330 18.9564 54.9581 44.2714 10.7463 -1.1863 5.7948 13.0469 -3558.3156 -1040.8440 -468.6801 168.9479 -65.5276 20.7621 4.2100 -17.9973 -22.4236 -701.2479 -759.7393 -255.4655 7.7597 -9.5998 27.5727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13670000000008 AuxInfo=1/0/N:20,28,1,2,4,10,7,6,5,3,11,13,8,23,16,12,9/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,14.1/rA:31C3C3C3C3C3C3CCOCCOC3HHOHHHCHHO1HHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s6;s9s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.382230 0.000000 2.399231 1.395887 0.000000 2.756140 2.405784 1.392513 0.000000 2.402397 2.799191 2.432851 1.400900 0.000000 1.400458 2.437573 2.817507 2.424628 1.401735 0.000000 3.826090 4.313903 3.788896 2.487295 1.516978 2.569322 0.000000 4.480024 5.222794 4.917019 3.724780 2.596452 3.141023 1.538146 0.000000 4.544767 5.578117 5.584529 4.550166 3.202195 3.192163 2.441916 1.424623 0.000000 2.495058 3.792301 4.330870 3.848445 2.581252 1.515964 3.090841 3.063016 2.441967 0.000000 3.724406 4.914813 5.231672 4.488221 3.142762 2.580651 3.047105 2.262479 1.403858 1.522126 0.000000 3.824281 4.809325 5.029682 4.341281 3.228712 2.873079 3.255324 2.322849 2.256685 2.438036 1.438185 0.000000 4.213187 4.923285 4.760207 3.817809 2.864845 3.130607 2.517241 1.527932 2.288730 3.159088 2.254679 1.345363 0.000000 1.084998 2.130309 3.378276 3.841092 3.384136 2.144930 4.707681 5.167016 4.984163 2.653686 3.948544 4.137597 4.812001 0.000000 2.156351 1.083455 2.142545 3.383355 3.882595 3.422779 5.396850 6.280275 6.590953 4.651322 5.826082 5.681846 5.886582 2.473304 0.000000 3.606272 2.336225 1.354813 2.431076 3.698548 4.170268 4.917917 6.097674 6.876729 5.681324 6.564378 6.265762 5.900589 4.465204 2.535523 0.000000 3.838563 3.392691 2.154106 1.082601 2.139383 3.395151 2.632750 3.928869 4.970482 4.716552 5.157876 4.948201 4.160619 4.923487 4.283823 2.714570 0.000000 4.248185 4.811720 4.355582 3.118422 2.158458 2.981457 1.095826 2.117170 2.531332 3.255272 3.348167 3.947356 3.398855 5.054221 5.876167 5.473857 3.245142 0.000000 4.528311 4.735507 3.908233 2.518025 2.132254 3.428784 1.091350 2.144108 3.336515 4.141921 4.028199 3.992944 2.972616 5.501847 5.789930 4.817541 2.201355 1.761962 0.000000 5.958437 6.597701 6.106067 4.803685 3.889949 4.626378 2.532010 1.513844 2.397621 4.517147 3.539015 3.508999 2.522001 6.677470 7.663090 7.162750 4.706068 2.866442 2.591385 0.000000 3.116547 4.354242 4.836389 4.289101 3.018832 2.166785 3.297788 3.416359 2.570811 1.095557 2.107328 3.335246 3.920915 3.242954 5.201013 6.166829 5.087412 3.085147 4.378694 4.733198 0.000000 2.530027 3.909246 4.745793 4.544334 3.430548 2.127765 4.134377 4.025896 3.330334 1.091803 2.125438 2.825956 3.835459 2.231521 4.574166 6.049200 5.505835 4.339316 5.154984 5.473303 1.758424 0.000000 4.774355 5.226838 4.903004 4.034050 3.453313 3.901931 3.204254 2.454945 3.444999 4.204039 3.405939 2.242434 1.194239 5.430610 6.120511 5.856799 4.205596 4.214560 3.297103 3.020108 5.033692 4.789827 0.000000 6.258698 6.698745 6.030010 4.720325 4.088272 5.026208 2.817972 2.143496 3.335163 5.191159 4.305805 3.980037 2.753371 7.070844 7.742570 6.940074 4.427780 3.360601 2.464125 1.090923 5.520517 6.134021 2.814141 0.000000 6.383057 7.014428 6.473270 5.120969 4.220968 5.014876 2.725522 2.145738 2.728461 4.874100 4.058843 4.338785 3.465038 7.118739 8.096748 7.513013 4.948376 2.647621 2.748400 1.091937 4.850397 5.896618 4.050275 1.777137 0.000000 6.570383 7.326435 6.959178 5.718254 4.718226 5.245750 3.474627 2.148276 2.583934 4.885350 3.643057 3.553423 2.777185 7.175104 8.369500 8.054785 5.700038 3.784851 3.647611 1.090993 5.133162 5.730823 3.251175 1.777667 1.778711 0.000000 4.481489 5.759946 6.217353 5.550714 4.206980 3.492957 4.083785 3.156181 2.028357 2.169556 1.088243 2.051980 3.082511 4.478295 6.591811 7.554346 6.244057 4.268683 5.061062 4.210418 2.546159 2.358265 4.170371 5.061301 4.693175 4.065674 0.000000 4.774548 3.637020 2.375924 2.807557 4.208266 5.039710 5.093045 6.337689 7.318869 6.542141 7.245355 6.893780 6.266236 5.727669 3.951884 1.419211 2.504372 5.643789 4.689537 7.152737 6.976433 7.070989 6.079530 6.757542 7.435563 8.111652 8.295974 0.000000 5.601131 4.347406 3.249980 3.871988 5.268861 6.018120 6.180951 7.414814 8.396323 7.531410 8.278540 7.888359 7.285112 6.476711 4.424600 2.011607 3.583970 6.716504 5.755942 8.210943 7.971957 7.992828 7.030608 7.772060 8.496195 9.164343 9.316251 1.088013 0.000000 5.003510 4.005165 2.700696 2.794312 4.126627 5.088185 4.829085 6.212026 7.169268 6.539353 7.262189 7.088748 6.405243 5.998283 4.448397 2.081762 2.301433 5.200270 4.374048 6.941688 6.814787 7.178042 6.347518 6.589992 7.066463 7.964505 8.327565 1.094013 1.780510 0.000000 4.993111 3.998217 2.699136 2.793320 4.126910 5.082505 4.837849 5.927095 7.044014 6.538232 7.023869 6.501963 5.739366 5.983274 4.437836 2.081716 2.297746 5.538854 4.302493 6.618702 7.071240 7.113152 5.382396 6.100443 6.996090 7.538539 8.083723 1.093966 1.780557 1.788629 0.000000 C13H14O4 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 0 220.13670000000008 AuxInfo=1/0/N:20,28,1,2,4,10,7,6,5,3,11,13,8,23,16,12,9/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,14.1/rA:31C3C3C3C3C3C3CCOCCOC3HHOHHHCHHO1HHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s6;s9s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9031486 0.3414201 0.2941781 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 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. One-electron integral symmetry used in STVInt NBasis= 390 RedAO= T EigKep= 1.30D-04 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 2.18152123e+00 1.36211048e+00 1.44717265e+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 6 6 6 6 6 6 6 6 8 6 6 8 6 1 1 8 1 1 1 6 1 1 8 1 1 1 1 6 1 1 1 -0.059978955 0.016017728 0.000029674 0.022974087 0.032221018 -0.003846429 -0.041996961 -0.014534503 -0.005553651 0.032321552 -0.007708536 -0.009868477 -0.028395405 -0.050715500 -0.006361534 0.055091938 0.017285518 0.032833441 -0.001026562 0.001681658 0.003195285 0.001754096 -0.000197672 -0.000938215 -0.002579077 0.002487265 0.000232666 -0.020642054 -0.001527033 -0.031207827 0.002837632 -0.006395251 0.002035746 -0.003349703 0.002247403 0.000346961 0.007688585 -0.004049319 0.004456998 -0.000161453 -0.002261281 0.006173484 0.001284761 0.000200910 -0.000820538 0.047729623 0.019555452 0.008242427 0.000965050 0.000827611 -0.000473458 -0.001202369 0.001745857 0.000655631 -0.001163027 0.000696633 0.001713550 -0.000551524 -0.000745310 0.000585875 0.001446853 0.001285549 0.000355908 -0.001393244 -0.001999124 0.002960189 -0.002943481 0.000826600 -0.003512011 -0.000045273 0.000080043 -0.000011438 -0.000181275 0.000233638 -0.000004610 -0.000538035 0.000519080 0.000149488 -0.002393632 0.001336231 0.000654908 -0.005720655 -0.014092071 -0.002960781 0.000660412 0.000963990 0.000257753 -0.000200773 0.001949297 0.000653912 -0.000291130 0.002064118 0.000025074 0.059978955 0.015082915 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -804.624786937530 -804.624787268628 -0.000000331098 -804.624787285096 -0.000000016468 -804.624787285778 -0.000000000682 -804.624787286165 -0.000000000387 -804.624787286181 -0.000000000016 -804.624787286 6 8.018252293144e+02 -4.409277335698e+03 1.537929396030e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40264961832 LenY= 40264795742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /home/kwy/g16/l716.exe) PT20072.200S 2021-10-28T01:54:06.000 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 C C C C C C C C O C C O C H H O H H H C H H O H H H H C H H H -0.127131 -0.156290 0.213291 -0.173840 -0.026269 -0.249056 -0.212641 -0.136177 -0.368680 -0.210486 0.149847 -0.315454 0.464786 0.166393 0.156478 -0.348586 0.176532 0.177790 0.204646 -0.335427 0.180688 0.178076 -0.377756 0.162902 0.166144 0.158926 0.189990 -0.221866 0.176067 0.167962 0.169142 -0.00000 -19.67254 -19.64751 -19.64094 -19.61758 -10.67655 -10.65462 -10.61560 -10.60272 -10.57846 -10.55756 -10.54864 -10.54716 -10.54329 -10.54189 -10.53818 -10.53538 -10.53076 -1.26886 -1.19078 -1.18669 -1.14173 -0.97087 -0.92163 -0.89072 -0.85661 -0.82804 -0.79588 -0.77909 -0.74987 -0.71173 -0.69039 -0.67911 -0.64699 -0.60947 -0.60412 -0.57784 -0.56345 -0.55044 -0.54452 -0.53905 -0.52525 -0.51849 -0.51105 -0.49279 -0.48794 -0.48460 -0.47244 -0.46422 -0.45262 -0.44905 -0.44084 -0.43753 -0.42744 -0.41865 -0.40923 -0.39021 -0.38262 -0.37946 -0.35454 -0.34064 -0.30572 -0.27185 0.01902 0.03447 0.05221 0.08285 0.09433 0.10088 0.11616 0.11923 0.12383 0.14391 0.14909 0.15138 0.16073 0.16240 0.16691 0.17674 0.18444 0.18525 0.19902 0.20651 0.21412 0.22829 0.24551 0.24873 0.26181 0.26708 0.29685 0.30917 0.31470 0.32368 0.33681 0.34440 0.36042 0.36336 0.37177 0.38351 0.39783 0.40460 0.41849 0.42781 0.43111 0.43768 0.44294 0.45226 0.46368 0.46677 0.47659 0.48829 0.49404 0.49995 0.50426 0.52123 0.52632 0.52829 0.54108 0.54446 0.55316 0.55696 0.56987 0.58720 0.59090 0.60147 0.60897 0.61457 0.62329 0.62827 0.63058 0.63796 0.64055 0.64713 0.65435 0.65567 0.66535 0.67292 0.67715 0.67979 0.68753 0.69920 0.70673 0.71472 0.72383 0.72973 0.73815 0.76366 0.76600 0.78454 0.79211 0.81475 0.82142 0.84684 0.86621 0.87326 0.88227 0.90126 0.90675 0.93349 0.94532 0.95306 0.97765 0.98599 0.99241 1.00914 1.01919 1.04495 1.05588 1.05889 1.08911 1.09334 1.09920 1.11876 1.14300 1.14890 1.17202 1.17757 1.18855 1.20282 1.22585 1.23540 1.25960 1.28218 1.28387 1.29028 1.32181 1.36235 1.39053 1.39948 1.40973 1.42239 1.43703 1.44290 1.45150 1.47641 1.48440 1.49741 1.50467 1.51166 1.51817 1.52068 1.53471 1.53954 1.55947 1.56343 1.57231 1.59113 1.59805 1.61056 1.61579 1.61960 1.62388 1.63609 1.63940 1.65339 1.65816 1.66139 1.67061 1.67567 1.68800 1.70506 1.71492 1.72010 1.72297 1.75060 1.75744 1.76999 1.78672 1.79426 1.80202 1.81464 1.82194 1.83176 1.86204 1.87625 1.87925 1.90023 1.91896 1.92212 1.93407 1.94323 1.95055 1.95923 1.97104 1.98350 1.99070 2.00003 2.02360 2.04330 2.04399 2.06808 2.08461 2.09045 2.12347 2.13137 2.14267 2.14627 2.15831 2.16961 2.18828 2.22417 2.23813 2.27467 2.30248 2.31639 2.34558 2.36274 2.37272 2.38612 2.40334 2.42946 2.44827 2.45651 2.46808 2.48533 2.50199 2.50414 2.51920 2.53571 2.55860 2.56316 2.57632 2.57899 2.59098 2.60026 2.62551 2.63519 2.64083 2.64327 2.65038 2.66903 2.67301 2.68608 2.71342 2.72301 2.74502 2.77414 2.78274 2.80306 2.81649 2.82680 2.83684 2.86999 2.89411 2.90661 2.91376 2.93147 2.94101 2.95201 2.97112 2.98654 3.00128 3.03027 3.04657 3.07914 3.09613 3.11408 3.12059 3.13746 3.16630 3.19843 3.20712 3.23034 3.25573 3.26253 3.28236 3.29497 3.31442 3.36002 3.37279 3.40100 3.41604 3.43330 3.45315 3.47736 3.53358 3.58483 3.61744 3.64493 3.68434 3.69809 3.76745 3.81637 3.84203 3.85314 3.85947 3.86968 3.89798 3.97211 4.00951 4.06801 4.08634 4.12563 4.14782 4.16466 4.17941 4.22277 4.23956 4.34108 4.38292 4.48069 4.87680 5.02613 5.04641 5.10068 5.13552 5.17324 5.39657 5.40670 5.43266 5.54715 5.81877 5.87129 5.92198 23.58699 23.79218 23.86297 23.91124 23.94167 23.96110 23.98599 23.99082 24.01603 24.02819 24.14055 24.18247 24.25955 50.01733 50.04012 50.05506 50.13116 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 C C C C C C C C O C C O C H H O H H H C H H O H H H H C H H H -0.120468 -0.144430 0.170592 -0.153621 -0.164329 -0.111009 -0.114742 -0.193140 -0.362545 -0.212283 0.167098 -0.323199 0.485090 0.150337 0.154925 -0.383334 0.172064 0.203311 0.182163 -0.338371 0.194923 0.179802 -0.370183 0.163884 0.163611 0.162851 0.195780 -0.229485 0.166219 0.153108 0.155381 -0.00000 1.04517485e-01 8.21959890e-02 1.60162771e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2657 0.2089 4.0709 4.0849 -94.2776 -83.8548 -109.4466 9.7740 -3.8420 5.9831 1.5820 12.0049 -13.5869 9.7740 -3.8420 5.9831 3.1237 -10.4587 13.5255 4.6018 30.1983 -2.6045 6.0559 -1.0997 4.9886 -1.1503 -3273.9257 -1113.3765 -518.6823 170.3193 32.4642 52.8529 19.3713 -26.9410 14.6636 -634.9812 -687.2908 -298.6607 20.0016 -24.8668 16.2948 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -804.6247873 5.265E-9 4.002E-6 -0.010858,10.0473731,-10.0365151,5.8614231,-5.7588889,-1.9830013 C01 [X(C13H14O4)] 0.2332968 0.528302 1.499787 -0.000000700 0.000000151 -0.000003866 0.000002356 0.000002738 -0.000001210 0.000001329 0.000002627 0.000000999 -0.000002005 -0.000000447 0.000000501 -0.000004529 0.000000242 0.000000173 0.000003728 -0.000003185 -0.000006947 0.000000099 0.000001967 0.000002229 0.000010020 -0.000005223 -0.000001095 -0.000002088 0.000003573 0.000006693 -0.000002973 -0.000001855 -0.000004925 0.000007607 -0.000012059 -0.000014362 -0.000002739 -0.000003509 0.000003529 0.000000690 0.000010350 -0.000003924 0.000002167 -0.000000092 -0.000006854 -0.000000007 0.000001203 -0.000004462 -0.000001937 0.000002380 -0.000002129 0.000000974 0.000001138 0.000004100 -0.000003493 -0.000004333 0.000002915 -0.000000319 -0.000002350 0.000004969 -0.000003929 0.000000919 0.000000541 -0.000001723 -0.000003785 -0.000002744 0.000002345 -0.000000777 -0.000006149 -0.000002257 0.000001725 0.000004310 -0.000000065 0.000000212 0.000005253 -0.000001330 -0.000003804 0.000004922 -0.000000420 -0.000000801 0.000003125 0.000000996 -0.000002472 -0.000004412 -0.000000020 0.000004306 0.000005248 -0.000000412 0.000004693 0.000004352 -0.000001115 0.000001468 0.000004890 -0.000000250 0.000004999 0.000004331 220.13670000000008 AuxInfo=1/0/N:20,28,1,2,4,10,7,6,5,3,11,13,8,23,16,12,9/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,14.1/rA:31C3C3C3C3C3C3CCOCCOC3HHOHHHCHHO1HHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s6;s9s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title ES64L-G16RevA.03 87 C1[X(C13H14O4)] RM062X 6-311G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13670000000008 AuxInfo=1/0/N:20,28,1,2,4,10,7,6,5,3,11,13,8,23,16,12,9/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,14.1/rA:31C3C3C3C3C3C3CCOCCOC3HHOHHHCHHO1HHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s6;s9s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "P_noH.chk" Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 16 20 20 20 28 28 28 2 6 14 3 15 4 16 5 17 6 7 10 8 18 19 9 13 20 11 11 21 22 12 27 13 23 28 24 25 26 29 30 31 1.3822 1.4005 1.085 1.3959 1.0835 1.3925 1.3548 1.4009 1.0826 1.4017 1.517 1.516 1.5381 1.0958 1.0913 1.4246 1.5279 1.5138 1.4039 1.5221 1.0956 1.0918 1.4382 1.0882 1.3454 1.1942 1.4192 1.0909 1.0919 1.091 1.088 1.094 1.094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 6 6 6 11 11 21 9 9 9 10 10 12 11 8 8 12 3 8 8 8 24 24 25 16 16 16 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 28 28 28 28 28 28 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 10 10 8 18 19 18 19 19 9 13 20 13 20 20 11 11 21 22 21 22 22 10 12 27 12 27 27 13 12 23 23 28 24 25 26 25 26 26 29 30 31 30 31 31 122.3204 118.9188 118.7608 119.4497 121.51 119.0367 119.261 116.2677 124.4698 121.1321 120.4734 118.3943 119.7938 116.8989 123.3072 118.0356 117.58 124.3799 116.3929 110.363 108.5659 105.7612 108.0502 107.334 110.9572 110.369 112.1182 101.5835 109.3239 112.0163 106.2372 116.2998 111.1145 108.26 106.0791 107.665 107.0086 113.0823 105.1223 108.295 110.8567 111.345 107.8209 108.1461 107.716 128.3826 123.9013 117.8309 109.6875 109.8047 110.0618 109.0033 109.1209 109.1405 105.9498 111.1954 111.1946 109.3703 109.378 109.6666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 6 6 6 21 21 21 22 22 22 9 10 27 11 11 3 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 13 13 28 28 28 3 15 3 15 5 10 5 10 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 10 1 10 8 18 19 8 18 19 11 21 22 11 21 22 9 13 20 9 13 20 9 13 20 11 11 11 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 10 12 27 9 12 27 9 12 27 9 12 27 13 13 13 8 23 29 30 31 -0.6743 -179.9731 179.3352 0.0363 0.5005 -178.7649 -179.5089 1.2256 0.0723 -179.5036 179.3886 -0.1873 0.6874 -179.1826 -179.7739 0.3562 179.394 -0.1572 -0.8588 179.0547 179.0138 -1.0727 0.2643 179.4754 -179.6434 -0.4323 133.7416 -105.7517 11.6298 -46.3482 74.1585 -168.46 -135.3415 103.1901 -14.0426 45.4441 -76.0243 166.743 77.6749 -34.1372 -159.7665 -45.2607 -157.0728 77.2979 -159.9428 88.2451 -37.3842 -87.0501 30.2709 148.7856 101.8858 -78.128 -15.8607 164.1255 -132.4273 47.5588 65.8281 -53.9361 -174.1031 -170.6915 69.5442 -50.6227 -58.8949 -178.6591 61.1739 86.9388 -34.1299 -149.1696 -75.8936 41.8709 161.9048 48.2066 165.9711 -73.9951 162.4922 -79.7433 40.2905 23.5566 -98.9607 138.9247 -4.3298 175.6832 -179.8943 61.3676 -61.1474 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00172 0.00254 0.00437 0.00551 0.00758 0.01391 0.01493 0.01617 0.01815 0.02008 0.02123 0.02219 0.02449 0.02582 0.02729 0.03218 0.03583 0.03808 0.04033 0.04320 0.04355 0.04470 0.04496 0.04862 0.05753 0.06579 0.08064 0.08142 0.08650 0.08690 0.08706 0.09028 0.09906 0.10263 0.10689 0.11247 0.12172 0.12542 0.12602 0.13462 0.14099 0.14834 0.16246 0.17676 0.18322 0.18644 0.18885 0.19040 0.19343 0.19593 0.20006 0.21997 0.22380 0.23442 0.24836 0.25105 0.26637 0.27776 0.29442 0.30445 0.30723 0.32752 0.33177 0.33551 0.33666 0.33683 0.33749 0.34537 0.34547 0.34635 0.34781 0.34974 0.35235 0.35330 0.35909 0.36209 0.36411 0.36885 0.37348 0.38350 0.40601 0.42563 0.46896 0.47655 0.50948 0.58714 0.94480 Angle between quadratic step and forces= 68.31 degrees. 1 2 0.00011214 0.00000002 0.00000001 0.00000000 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 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 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 2.61204 2.64648 2.05035 2.63784 2.04743 2.63147 2.56023 2.64732 2.04582 2.64889 2.86667 2.86476 2.90667 2.07081 2.06235 2.69215 2.88737 2.86075 2.65291 2.87640 2.07030 2.06321 2.71777 2.05648 2.54237 2.25679 2.68192 2.06154 2.06346 2.06168 2.05605 2.06739 2.06730 2.13489 2.07552 2.07277 2.08479 2.12075 2.07758 2.08150 2.02925 2.17241 2.11415 2.10266 2.06637 2.09080 2.04027 2.15212 2.06011 2.05216 2.17084 2.03144 1.92620 1.89483 1.84588 1.88583 1.87333 1.93657 1.92630 1.95683 1.77297 1.90806 1.95505 1.85419 2.02981 1.93931 1.88949 1.85143 1.87911 1.86765 1.97366 1.83473 1.89010 1.93481 1.94334 1.88183 1.88751 1.88000 2.24070 2.16249 2.05654 1.91441 1.91645 1.92094 1.90247 1.90452 1.90486 1.84917 1.94073 1.94071 1.90887 1.90901 1.91404 -0.01177 -3.14112 3.12999 0.00063 0.00874 -3.12004 -3.13302 0.02139 0.00126 -3.13293 3.13092 -0.00327 0.01200 -3.12733 -3.13765 0.00622 3.13102 -0.00274 -0.01499 3.12509 3.12438 -0.01872 0.00461 3.13244 -3.13537 -0.00754 2.33423 -1.84571 0.20298 -0.80893 1.29431 -2.94018 -2.36215 1.80101 -0.24509 0.79315 -1.32687 2.91022 1.35568 -0.59581 -2.78845 -0.78995 -2.74144 1.34910 -2.79153 1.54017 -0.65248 -1.51931 0.52833 2.59680 1.77824 -1.36359 -0.27682 2.86453 -2.31129 0.83006 1.14892 -0.94136 -3.03867 -2.97913 1.21378 -0.88353 -1.02791 -3.11819 1.06769 1.51737 -0.59568 -2.60350 -1.32459 0.73078 2.82577 0.84136 2.89674 -1.29146 2.83602 -1.39178 0.70320 0.41114 -1.72719 2.42469 -0.07557 3.06625 -3.13975 1.07107 -1.06722 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00005 -0.00001 0.00000 -0.00000 -0.00004 -0.00000 0.00002 -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 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00006 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00004 -0.00000 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00029 0.00031 0.00000 0.00001 0.00002 0.00003 -0.00000 -0.00005 -0.00001 -0.00006 -0.00001 -0.00005 -0.00003 0.00000 -0.00004 -0.00002 0.00003 0.00006 0.00006 0.00008 0.00011 0.00010 0.00005 0.00003 0.00004 0.00007 0.00005 0.00005 0.00006 0.00004 0.00004 -0.00006 0.00000 -0.00004 -0.00000 -0.00005 -0.00000 -0.00005 0.00002 -0.00003 -0.00006 -0.00005 -0.00005 -0.00009 -0.00008 -0.00008 -0.00011 -0.00010 -0.00010 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 -0.00004 -0.00004 0.00000 -0.00003 -0.00003 0.00001 0.00002 0.00004 0.00001 -0.00001 0.00003 -0.00021 -0.00021 -0.00021 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00005 -0.00001 0.00000 -0.00000 -0.00004 -0.00000 0.00002 -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 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00006 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00004 -0.00000 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00029 0.00031 0.00000 0.00001 0.00002 0.00003 -0.00000 -0.00005 -0.00001 -0.00006 -0.00001 -0.00005 -0.00003 0.00000 -0.00004 -0.00002 0.00003 0.00006 0.00006 0.00008 0.00011 0.00010 0.00005 0.00003 0.00004 0.00007 0.00005 0.00005 0.00006 0.00004 0.00004 -0.00006 0.00000 -0.00004 -0.00000 -0.00005 -0.00000 -0.00005 0.00002 -0.00003 -0.00006 -0.00005 -0.00005 -0.00009 -0.00008 -0.00008 -0.00011 -0.00010 -0.00010 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 -0.00004 -0.00004 0.00000 -0.00003 -0.00003 0.00001 0.00002 0.00004 0.00001 -0.00001 0.00003 -0.00021 -0.00021 -0.00021 2.61204 2.64648 2.05035 2.63784 2.04743 2.63147 2.56022 2.64732 2.04582 2.64890 2.86667 2.86476 2.90666 2.07081 2.06235 2.69216 2.88737 2.86077 2.65295 2.87639 2.07031 2.06320 2.71773 2.05648 2.54239 2.25678 2.68192 2.06154 2.06346 2.06168 2.05605 2.06739 2.06730 2.13489 2.07552 2.07277 2.08479 2.12074 2.07760 2.08150 2.02926 2.17241 2.11416 2.10264 2.06638 2.09079 2.04027 2.15212 2.06012 2.05217 2.17083 2.03141 1.92622 1.89484 1.84585 1.88586 1.87334 1.93655 1.92636 1.95683 1.77297 1.90806 1.95501 1.85418 2.02981 1.93932 1.88949 1.85141 1.87913 1.86766 1.97362 1.83473 1.89009 1.93485 1.94334 1.88184 1.88751 1.88000 2.24071 2.16248 2.05654 1.91440 1.91645 1.92095 1.90247 1.90453 1.90486 1.84917 1.94072 1.94072 1.90888 1.90900 1.91404 -0.01177 -3.14111 3.13000 0.00066 0.00874 -3.11999 -3.13303 0.02142 0.00127 -3.13291 3.13092 -0.00326 0.01199 -3.12735 -3.13767 0.00617 3.13131 -0.00243 -0.01498 3.12511 3.12440 -0.01869 0.00461 3.13239 -3.13538 -0.00760 2.33423 -1.84577 0.20295 -0.80893 1.29427 -2.94020 -2.36212 1.80107 -0.24503 0.79323 -1.32677 2.91032 1.35573 -0.59578 -2.78842 -0.78988 -2.74139 1.34916 -2.79147 1.54020 -0.65243 -1.51937 0.52833 2.59676 1.77824 -1.36364 -0.27682 2.86448 -2.31128 0.83003 1.14886 -0.94142 -3.03872 -2.97922 1.21369 -0.88361 -1.02802 -3.11829 1.06759 1.51738 -0.59569 -2.60352 -1.32461 0.73076 2.82579 0.84133 2.89670 -1.29145 2.83599 -1.39181 0.70321 0.41116 -1.72715 2.42470 -0.07558 3.06628 -3.13995 1.07086 -1.06743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000480 0.000112 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.520850e-09 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 16 20 20 20 28 28 28 2 6 14 3 15 4 16 5 17 6 7 10 8 18 19 9 13 20 11 11 21 22 12 27 13 23 28 24 25 26 29 30 31 1.3822 1.4005 1.085 1.3959 1.0835 1.3925 1.3548 1.4009 1.0826 1.4017 1.517 1.516 1.5381 1.0958 1.0913 1.4246 1.5279 1.5138 1.4039 1.5221 1.0956 1.0918 1.4382 1.0882 1.3454 1.1942 1.4192 1.0909 1.0919 1.091 1.088 1.094 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 6 6 6 11 11 21 9 9 9 10 10 12 11 8 8 12 3 8 8 8 24 24 25 16 16 16 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 28 28 28 28 28 28 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 10 10 8 18 19 18 19 19 9 13 20 13 20 20 11 11 21 22 21 22 22 10 12 27 12 27 27 13 12 23 23 28 24 25 26 25 26 26 29 30 31 30 31 31 122.3204 118.9188 118.7608 119.4497 121.51 119.0367 119.261 116.2677 124.4698 121.1321 120.4734 118.3943 119.7938 116.8989 123.3072 118.0356 117.58 124.3799 116.3929 110.363 108.5659 105.7612 108.0502 107.334 110.9572 110.369 112.1182 101.5835 109.3239 112.0163 106.2372 116.2998 111.1145 108.26 106.0791 107.665 107.0086 113.0823 105.1223 108.295 110.8567 111.345 107.8209 108.1461 107.716 128.3826 123.9013 117.8309 109.6875 109.8047 110.0618 109.0033 109.1209 109.1405 105.9498 111.1954 111.1946 109.3703 109.378 109.6666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 6 6 6 21 21 21 22 22 22 9 10 27 11 11 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 13 13 28 28 3 15 3 15 5 10 5 10 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 10 1 10 8 18 19 8 18 19 11 21 22 11 21 22 9 13 20 9 13 20 9 13 20 11 11 11 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 10 12 27 9 12 27 9 12 27 9 12 27 13 13 13 8 23 29 30 -0.6743 -179.9731 179.3352 0.0363 0.5005 -178.7649 -179.5089 1.2256 0.0723 -179.5036 179.3886 -0.1873 0.6874 -179.1826 -179.7739 0.3562 179.394 -0.1572 -0.8588 179.0547 179.0138 -1.0727 0.2643 179.4754 -179.6434 -0.4323 133.7416 -105.7517 11.6298 -46.3482 74.1585 -168.46 -135.3415 103.1901 -14.0426 45.4441 -76.0243 166.743 77.6749 -34.1372 -159.7665 -45.2607 -157.0728 77.2979 -159.9428 88.2451 -37.3842 -87.0501 30.2709 148.7856 101.8858 -78.128 -15.8607 164.1255 -132.4273 47.5588 65.8281 -53.9361 -174.1031 -170.6915 69.5442 -50.6227 -58.8949 -178.6591 61.1739 86.9388 -34.1299 -149.1696 -75.8936 41.8709 161.9048 48.2066 165.9711 -73.9951 162.4922 -79.7433 40.2905 23.5566 -98.9607 138.9247 -4.3298 175.6832 -179.8943 61.3676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 390 A 390 656 407 62 62 1264.9032353230 31 31 31 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.382230 0.000000 2.399231 1.395887 0.000000 2.756140 2.405784 1.392513 0.000000 2.402397 2.799191 2.432851 1.400900 0.000000 1.400458 2.437573 2.817507 2.424628 1.401735 0.000000 3.826090 4.313903 3.788896 2.487295 1.516978 2.569322 0.000000 4.480024 5.222794 4.917019 3.724780 2.596452 3.141023 1.538146 0.000000 4.544767 5.578117 5.584529 4.550166 3.202195 3.192163 2.441916 1.424623 0.000000 2.495058 3.792301 4.330870 3.848445 2.581252 1.515964 3.090841 3.063016 2.441967 0.000000 3.724406 4.914813 5.231672 4.488221 3.142762 2.580651 3.047105 2.262479 1.403858 1.522126 0.000000 3.824281 4.809325 5.029682 4.341281 3.228712 2.873079 3.255324 2.322849 2.256685 2.438036 1.438185 0.000000 4.213187 4.923285 4.760207 3.817809 2.864845 3.130607 2.517241 1.527932 2.288730 3.159088 2.254679 1.345363 0.000000 1.084998 2.130309 3.378276 3.841092 3.384136 2.144930 4.707681 5.167016 4.984163 2.653686 3.948544 4.137597 4.812001 0.000000 2.156351 1.083455 2.142545 3.383355 3.882595 3.422779 5.396850 6.280275 6.590953 4.651322 5.826082 5.681846 5.886582 2.473304 0.000000 3.606272 2.336225 1.354813 2.431076 3.698548 4.170268 4.917917 6.097674 6.876729 5.681324 6.564378 6.265762 5.900589 4.465204 2.535523 0.000000 3.838563 3.392691 2.154106 1.082601 2.139383 3.395151 2.632750 3.928869 4.970482 4.716552 5.157876 4.948201 4.160619 4.923487 4.283823 2.714570 0.000000 4.248185 4.811720 4.355582 3.118422 2.158458 2.981457 1.095826 2.117170 2.531332 3.255272 3.348167 3.947356 3.398855 5.054221 5.876167 5.473857 3.245142 0.000000 4.528311 4.735507 3.908233 2.518025 2.132254 3.428784 1.091350 2.144108 3.336515 4.141921 4.028199 3.992944 2.972616 5.501847 5.789930 4.817541 2.201355 1.761962 0.000000 5.958437 6.597701 6.106067 4.803685 3.889949 4.626378 2.532010 1.513844 2.397621 4.517147 3.539015 3.508999 2.522001 6.677470 7.663090 7.162750 4.706068 2.866442 2.591385 0.000000 3.116547 4.354242 4.836389 4.289101 3.018832 2.166785 3.297788 3.416359 2.570811 1.095557 2.107328 3.335246 3.920915 3.242954 5.201013 6.166829 5.087412 3.085147 4.378694 4.733198 0.000000 2.530027 3.909246 4.745793 4.544334 3.430548 2.127765 4.134377 4.025896 3.330334 1.091803 2.125438 2.825956 3.835459 2.231521 4.574166 6.049200 5.505835 4.339316 5.154984 5.473303 1.758424 0.000000 4.774355 5.226838 4.903004 4.034050 3.453313 3.901931 3.204254 2.454945 3.444999 4.204039 3.405939 2.242434 1.194239 5.430610 6.120511 5.856799 4.205596 4.214560 3.297103 3.020108 5.033692 4.789827 0.000000 6.258698 6.698745 6.030010 4.720325 4.088272 5.026208 2.817972 2.143496 3.335163 5.191159 4.305805 3.980037 2.753371 7.070844 7.742570 6.940074 4.427780 3.360601 2.464125 1.090923 5.520517 6.134021 2.814141 0.000000 6.383057 7.014428 6.473270 5.120969 4.220968 5.014876 2.725522 2.145738 2.728461 4.874100 4.058843 4.338785 3.465038 7.118739 8.096748 7.513013 4.948376 2.647621 2.748400 1.091937 4.850397 5.896618 4.050275 1.777137 0.000000 6.570383 7.326435 6.959178 5.718254 4.718226 5.245750 3.474627 2.148276 2.583934 4.885350 3.643057 3.553423 2.777185 7.175104 8.369500 8.054785 5.700038 3.784851 3.647611 1.090993 5.133162 5.730823 3.251175 1.777667 1.778711 0.000000 4.481489 5.759946 6.217353 5.550714 4.206980 3.492957 4.083785 3.156181 2.028357 2.169556 1.088243 2.051980 3.082511 4.478295 6.591811 7.554346 6.244057 4.268683 5.061062 4.210418 2.546159 2.358265 4.170371 5.061301 4.693175 4.065674 0.000000 4.774548 3.637020 2.375924 2.807557 4.208266 5.039710 5.093045 6.337689 7.318869 6.542141 7.245355 6.893780 6.266236 5.727669 3.951884 1.419211 2.504372 5.643789 4.689537 7.152737 6.976433 7.070989 6.079530 6.757542 7.435563 8.111652 8.295974 0.000000 5.601131 4.347406 3.249980 3.871988 5.268861 6.018120 6.180951 7.414814 8.396323 7.531410 8.278540 7.888359 7.285112 6.476711 4.424600 2.011607 3.583970 6.716504 5.755942 8.210943 7.971957 7.992828 7.030608 7.772060 8.496195 9.164343 9.316251 1.088013 0.000000 5.003510 4.005165 2.700696 2.794312 4.126627 5.088185 4.829085 6.212026 7.169268 6.539353 7.262189 7.088748 6.405243 5.998283 4.448397 2.081762 2.301433 5.200270 4.374048 6.941688 6.814787 7.178042 6.347518 6.589992 7.066463 7.964505 8.327565 1.094013 1.780510 0.000000 4.993111 3.998217 2.699136 2.793320 4.126910 5.082505 4.837849 5.927095 7.044014 6.538232 7.023869 6.501963 5.739366 5.983274 4.437836 2.081716 2.297746 5.538854 4.302493 6.618702 7.071240 7.113152 5.382396 6.100443 6.996090 7.538539 8.083723 1.093966 1.780557 1.788629 0.000000 C13H14O4 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 0 220.13670000000008 AuxInfo=1/0/N:20,28,1,2,4,10,7,6,5,3,11,13,8,23,16,12,9/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,14.1/rA:31C3C3C3C3C3C3CCOCCOC3HHOHHHCHHO1HHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s6;s9s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9031486 0.3414201 0.2941781 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. One-electron integral symmetry used in STVInt NBasis= 390 RedAO= T EigKep= 1.30D-04 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -804.624787286174 -804.624787286 1 8.018252303897e+02 -4.409277343426e+03 1.537929402683e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 40265318400 LenX= 40264961832 LenY= 40264795742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 9365 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 40265318400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 9.60D+01 4.93D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 9.71D+00 4.70D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 1.57D-01 5.17D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.29D-03 3.87D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 6.70D-06 2.00D-04. 93 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.89D-08 1.14D-05. 61 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.16D-10 7.99D-07. 10 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 3.97D-13 5.40D-08. 3 vectors produced by pass 8 Test12= 2.12D-14 1.04D-09 XBig12= 1.74D-15 4.86D-09. 1 vectors produced by pass 9 Test12= 2.12D-14 1.04D-09 XBig12= 2.67D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.80D-15 Solved reduced A of dimension 633 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.578 10.089 213.583 -17.405 8.171 133.774 195.816 10.683 199.070 -18.256 5.720 138.822 (Enter /home/kwy/g16/l716.exe) PT12259.600S 2021-10-28T01:58:04.000 -19.67254 -19.64751 -19.64094 -19.61757 -10.67655 -10.65462 -10.61560 -10.60272 -10.57846 -10.55756 -10.54864 -10.54716 -10.54329 -10.54189 -10.53819 -10.53538 -10.53076 -1.26886 -1.19078 -1.18669 -1.14173 -0.97087 -0.92163 -0.89072 -0.85661 -0.82804 -0.79588 -0.77909 -0.74987 -0.71173 -0.69039 -0.67911 -0.64699 -0.60947 -0.60412 -0.57784 -0.56345 -0.55044 -0.54452 -0.53905 -0.52525 -0.51849 -0.51105 -0.49279 -0.48794 -0.48460 -0.47244 -0.46422 -0.45262 -0.44905 -0.44084 -0.43753 -0.42744 -0.41865 -0.40923 -0.39021 -0.38262 -0.37946 -0.35454 -0.34064 -0.30572 -0.27185 0.01902 0.03447 0.05221 0.08285 0.09433 0.10088 0.11616 0.11923 0.12383 0.14391 0.14909 0.15138 0.16073 0.16240 0.16691 0.17674 0.18444 0.18525 0.19902 0.20651 0.21412 0.22829 0.24551 0.24873 0.26181 0.26708 0.29685 0.30917 0.31470 0.32368 0.33681 0.34440 0.36042 0.36336 0.37177 0.38351 0.39783 0.40460 0.41849 0.42781 0.43111 0.43768 0.44294 0.45226 0.46368 0.46677 0.47659 0.48829 0.49404 0.49995 0.50426 0.52123 0.52632 0.52829 0.54108 0.54446 0.55316 0.55696 0.56987 0.58720 0.59090 0.60147 0.60897 0.61457 0.62329 0.62827 0.63058 0.63796 0.64055 0.64713 0.65435 0.65567 0.66535 0.67292 0.67715 0.67979 0.68753 0.69920 0.70673 0.71472 0.72383 0.72973 0.73815 0.76366 0.76600 0.78454 0.79211 0.81475 0.82142 0.84684 0.86621 0.87326 0.88227 0.90126 0.90675 0.93349 0.94532 0.95306 0.97765 0.98599 0.99241 1.00914 1.01919 1.04495 1.05588 1.05889 1.08911 1.09334 1.09920 1.11876 1.14300 1.14890 1.17202 1.17757 1.18855 1.20282 1.22585 1.23540 1.25960 1.28218 1.28387 1.29028 1.32181 1.36235 1.39053 1.39948 1.40973 1.42239 1.43703 1.44290 1.45150 1.47641 1.48440 1.49741 1.50467 1.51166 1.51817 1.52068 1.53471 1.53954 1.55947 1.56343 1.57231 1.59113 1.59805 1.61056 1.61579 1.61960 1.62388 1.63609 1.63940 1.65339 1.65816 1.66139 1.67061 1.67567 1.68800 1.70506 1.71492 1.72010 1.72297 1.75060 1.75744 1.76999 1.78672 1.79426 1.80202 1.81464 1.82194 1.83176 1.86204 1.87625 1.87925 1.90023 1.91896 1.92212 1.93407 1.94323 1.95055 1.95923 1.97104 1.98350 1.99070 2.00003 2.02360 2.04330 2.04399 2.06808 2.08461 2.09045 2.12347 2.13137 2.14267 2.14627 2.15831 2.16961 2.18828 2.22417 2.23813 2.27467 2.30248 2.31639 2.34558 2.36274 2.37272 2.38612 2.40334 2.42946 2.44827 2.45651 2.46808 2.48533 2.50199 2.50414 2.51920 2.53571 2.55860 2.56316 2.57632 2.57899 2.59098 2.60026 2.62551 2.63519 2.64083 2.64327 2.65038 2.66903 2.67301 2.68608 2.71342 2.72301 2.74502 2.77414 2.78274 2.80306 2.81649 2.82680 2.83684 2.86999 2.89411 2.90661 2.91376 2.93147 2.94101 2.95201 2.97112 2.98654 3.00128 3.03027 3.04657 3.07914 3.09613 3.11408 3.12059 3.13746 3.16630 3.19843 3.20712 3.23034 3.25573 3.26253 3.28236 3.29497 3.31442 3.36002 3.37279 3.40100 3.41604 3.43330 3.45315 3.47736 3.53358 3.58483 3.61744 3.64493 3.68434 3.69809 3.76745 3.81637 3.84203 3.85314 3.85947 3.86968 3.89798 3.97211 4.00951 4.06801 4.08634 4.12563 4.14782 4.16466 4.17941 4.22277 4.23956 4.34108 4.38292 4.48069 4.87680 5.02613 5.04641 5.10068 5.13552 5.17324 5.39657 5.40670 5.43266 5.54715 5.81877 5.87129 5.92198 23.58699 23.79218 23.86297 23.91124 23.94167 23.96110 23.98599 23.99082 24.01603 24.02819 24.14055 24.18247 24.25955 50.01733 50.04012 50.05506 50.13116 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 C C C C C C C C O C C O C H H O H H H C H H O H H H H C H H H -0.120468 -0.144430 0.170592 -0.153621 -0.164328 -0.111008 -0.114742 -0.193140 -0.362545 -0.212283 0.167098 -0.323200 0.485089 0.150337 0.154925 -0.383333 0.172064 0.203311 0.182163 -0.338371 0.194923 0.179802 -0.370183 0.163884 0.163611 0.162851 0.195780 -0.229485 0.166219 0.153108 0.155381 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 28 C C C C C C C C O C C O C O C O C 0.029869 0.010494 0.170592 0.018443 -0.164328 -0.111008 0.270731 -0.193140 -0.362545 0.162443 0.362878 -0.323200 0.485089 -0.383333 0.151975 -0.370183 0.245224 0.00000 1.04516741e-01 8.21978760e-02 1.60162661e+00 2.17578301e+02 1.00885524e+01 2.13583020e+02 -1.74051203e+01 8.17059652e+00 1.33773713e+02 -11.1487 -8.3472 -0.0009 -0.0007 -0.0007 4.7232 40.0836 67.4890 113.0196 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.9195 67.4652 113.0156 145.3669 160.8524 182.0169 199.5933 228.3344 248.9890 276.0976 302.2803 329.0090 336.3330 355.9435 386.6374 421.3340 466.9403 496.9942 523.7415 537.8685 583.2329 620.9696 642.4609 656.8581 709.1760 734.8272 750.9904 761.4597 792.4187 843.0138 883.0263 888.3880 894.3709 921.9594 943.5624 968.6005 988.7235 991.0311 1002.2652 1031.4466 1091.7737 1119.7681 1122.7626 1145.2241 1184.2443 1185.4209 1203.4277 1213.6311 1223.3296 1228.4634 1244.2241 1256.9072 1288.2187 1296.6013 1328.9999 1353.1869 1377.5762 1385.3499 1408.1535 1410.2705 1414.8615 1447.6383 1456.6803 1469.1584 1479.1820 1484.9911 1493.5340 1499.4139 1509.2431 1558.6774 1648.0646 1681.7232 1908.0839 3049.8945 3063.8621 3066.6625 3073.6912 3118.7800 3125.8724 3133.5912 3155.7021 3155.7244 3164.2035 3178.5515 3198.7795 3222.5086 3228.8772 5.7889 3.8277 4.8315 4.8951 3.5952 3.2170 3.5081 1.0730 2.5754 1.9783 1.9468 2.3917 4.3644 4.7148 2.8645 4.9214 3.0525 3.8966 3.9364 3.3804 4.4575 5.0374 6.3679 4.5014 3.8037 6.1580 4.9760 4.7255 5.8885 1.5016 2.3008 3.2936 2.0887 2.5772 2.3642 1.8181 1.3838 2.7394 2.2397 5.3433 3.7321 2.0657 2.9181 1.8907 1.6155 1.2792 2.3942 3.0000 1.4988 2.0520 1.5407 1.7956 2.7091 2.1604 1.9240 4.0687 1.6271 1.6704 1.5031 1.4220 1.4476 1.2224 1.1267 2.0579 1.0822 1.0615 1.2803 1.0427 1.1090 2.7879 7.7055 6.3172 12.8188 1.0343 1.0655 1.0656 1.0354 1.1073 1.0987 1.0984 1.1032 1.0921 1.1039 1.1016 1.0898 1.0951 1.0908 0.0054 0.0103 0.0364 0.0609 0.0548 0.0628 0.0823 0.0330 0.0941 0.0889 0.1048 0.1525 0.2909 0.3519 0.2523 0.5147 0.3921 0.5671 0.6362 0.5762 0.8934 1.1445 1.5486 1.1443 1.1271 1.9591 1.6535 1.6143 2.1785 0.6287 1.0570 1.5315 0.9844 1.2907 1.2402 1.0050 0.7970 1.5852 1.3256 3.3493 2.6210 1.5260 2.1673 1.4610 1.3349 1.0591 2.0429 2.6035 1.3215 1.8245 1.4053 1.6713 2.6488 2.1399 2.0022 4.3896 1.8192 1.8888 1.7561 1.6663 1.7074 1.5094 1.4085 2.6170 1.3950 1.3792 1.6826 1.3812 1.4884 3.9906 12.3310 10.5264 27.4974 5.6684 5.8933 5.9042 5.7631 6.3458 6.3254 6.3548 6.4729 6.4081 6.5117 6.5573 6.5697 6.7005 6.7003 2.0618 3.2219 5.0879 1.9422 0.8332 0.8153 7.2199 0.7164 5.7420 0.7650 0.7046 4.5033 1.7978 2.0933 2.2483 1.1722 6.0717 22.1782 24.4523 3.7766 3.2989 10.7585 42.1123 7.5454 4.3026 1.5986 3.8523 0.8463 17.3017 46.0682 4.8629 13.5952 30.5494 14.6307 5.1385 16.8710 0.3388 15.7492 12.8057 150.1937 56.7606 66.3626 73.6811 38.1091 161.1595 1.3626 65.0711 72.9756 3.2559 4.2948 122.5969 5.4678 80.7154 220.5310 111.7697 182.7198 34.3908 10.2214 22.0138 72.7327 31.9890 17.7175 8.8510 16.3522 22.2087 5.8711 17.4714 15.3863 51.5865 183.3266 25.9589 146.5898 514.6783 46.6024 10.8077 15.3269 13.7786 35.9087 6.9763 8.1569 11.0572 39.7748 9.2109 21.8739 9.3952 2.5092 1.5782 -0.04 -0.02 0.03 -0.06 0.01 -0.03 -0.07 0.01 -0.03 -0.06 -0.01 0.07 -0.03 -0.04 0.13 -0.03 -0.04 0.10 -0.05 -0.09 0.16 0.01 -0.01 0.02 -0.08 -0.00 -0.10 -0.05 -0.01 0.07 0.01 0.00 -0.06 0.16 0.02 -0.02 0.17 0.01 0.03 -0.04 -0.01 0.01 -0.07 0.03 -0.09 -0.10 0.05 -0.13 -0.07 -0.02 0.08 -0.15 -0.23 0.12 -0.04 -0.09 0.32 0.04 0.01 -0.04 -0.12 0.06 0.07 -0.04 -0.04 0.13 0.30 0.02 0.09 0.12 0.01 0.04 -0.07 -0.02 -0.05 0.08 0.06 -0.15 0.02 0.01 -0.16 -0.14 0.06 -0.20 -0.17 0.10 -0.32 -0.04 0.10 -0.19 -0.23 0.01 -0.17 -0.05 0.05 -0.14 -0.06 0.06 -0.19 -0.03 0.04 -0.09 -0.01 0.02 -0.00 -0.00 0.02 0.02 -0.01 0.03 -0.01 -0.00 0.00 0.03 0.02 -0.00 -0.01 -0.02 0.03 0.03 -0.00 0.03 0.09 -0.02 -0.01 0.08 -0.04 -0.07 0.05 0.04 -0.08 0.01 -0.06 0.06 -0.18 -0.08 0.08 -0.27 -0.03 0.04 -0.09 0.00 0.01 0.04 -0.03 -0.02 0.02 -0.01 0.01 0.06 0.03 0.02 -0.10 0.04 0.10 0.11 -0.02 -0.00 0.14 0.11 -0.13 -0.01 0.07 -0.01 -0.13 0.01 0.09 -0.11 0.04 0.02 -0.12 -0.02 -0.02 0.13 0.05 -0.03 0.26 0.07 -0.05 0.33 0.04 -0.29 0.32 0.11 0.17 0.40 -0.03 0.06 -0.16 -0.00 0.04 -0.06 0.03 0.00 0.10 0.03 -0.01 0.12 0.01 0.01 0.01 -0.03 0.03 -0.11 0.02 0.02 0.01 0.03 -0.01 0.01 0.03 0.02 0.08 -0.01 -0.00 -0.12 -0.08 0.00 0.05 -0.21 -0.02 0.02 0.01 -0.06 0.02 -0.05 0.08 -0.28 -0.01 0.05 -0.11 0.06 -0.01 0.22 0.05 -0.03 0.22 0.03 0.04 0.02 0.02 0.02 -0.01 0.04 0.01 -0.06 0.08 -0.13 -0.12 -0.03 0.05 -0.23 0.16 -0.13 0.02 0.05 -0.02 -0.11 0.04 0.07 -0.07 0.04 -0.00 -0.05 -0.10 0.01 0.16 -0.05 0.07 -0.16 -0.07 0.09 -0.24 -0.03 0.35 -0.23 -0.12 -0.17 -0.31 0.02 -0.01 0.13 0.03 -0.03 0.14 -0.01 0.01 -0.05 -0.04 0.04 -0.17 -0.03 0.04 -0.11 -0.02 0.02 -0.03 0.00 0.09 -0.09 -0.04 -0.01 0.03 0.04 -0.04 0.07 -0.02 -0.03 -0.12 -0.04 -0.01 -0.01 -0.13 0.04 -0.01 0.03 0.00 0.05 0.04 -0.04 0.24 0.06 -0.07 0.28 -0.02 0.01 -0.11 -0.05 0.06 -0.27 0.13 0.20 -0.05 -0.02 0.08 -0.25 -0.14 -0.07 0.06 -0.01 -0.18 -0.14 0.01 0.04 -0.25 0.29 -0.02 0.13 -0.23 -0.02 0.07 -0.15 -0.11 0.06 -0.14 -0.16 0.07 -0.06 0.01 0.02 0.04 -0.03 0.05 0.06 -0.06 0.15 -0.03 -0.13 0.07 0.12 0.08 0.07 0.06 -0.07 0.07 0.06 -0.05 0.09 0.00 -0.02 -0.01 -0.02 -0.06 -0.02 0.01 -0.08 -0.01 0.01 -0.08 -0.01 0.05 -0.06 0.00 0.07 0.02 -0.01 0.04 0.06 0.03 -0.02 -0.05 -0.09 -0.03 0.03 0.02 -0.10 0.01 0.00 -0.01 -0.00 -0.02 0.10 -0.09 0.11 0.08 -0.05 0.14 -0.06 0.11 -0.08 -0.07 -0.05 -0.04 0.02 -0.10 -0.01 0.11 -0.08 0.06 0.20 0.11 -0.01 -0.01 -0.19 -0.11 -0.07 0.01 -0.21 -0.03 -0.03 -0.05 0.25 0.02 -0.12 0.32 0.20 -0.02 0.15 0.19 0.08 -0.06 0.06 0.08 -0.19 0.11 0.09 -0.21 0.24 0.11 -0.21 -0.05 0.13 -0.25 0.13 0.18 -0.01 0.03 0.05 -0.01 0.02 0.03 0.01 0.01 0.06 0.05 -0.02 0.23 0.02 0.01 0.15 -0.01 0.02 0.06 0.01 0.07 0.03 0.03 -0.00 -0.01 0.08 -0.02 0.02 -0.01 -0.04 -0.11 -0.01 -0.00 -0.03 -0.06 0.01 -0.03 -0.01 -0.00 -0.02 -0.02 0.04 0.00 -0.04 0.03 -0.07 -0.03 0.01 -0.17 0.09 -0.04 0.29 -0.04 0.20 0.04 0.02 0.06 -0.08 -0.05 -0.04 -0.08 -0.04 -0.23 -0.15 0.05 0.05 -0.28 -0.06 0.01 -0.03 -0.07 -0.02 -0.05 -0.16 -0.05 -0.09 -0.01 -0.11 -0.16 -0.03 0.02 -0.00 0.08 -0.04 -0.02 0.02 -0.03 -0.32 0.41 -0.21 0.08 -0.10 0.10 0.27 0.05 0.03 0.05 0.05 0.04 0.11 0.03 0.07 0.01 0.01 0.08 -0.02 0.02 0.03 -0.02 0.02 0.04 -0.04 -0.06 -0.15 0.11 -0.03 -0.05 0.01 -0.16 -0.01 -0.07 -0.00 0.07 -0.02 -0.07 -0.01 -0.02 -0.14 -0.02 -0.04 -0.04 -0.04 -0.00 0.08 0.01 0.10 0.08 0.04 0.19 0.04 0.01 -0.05 0.00 0.08 -0.02 -0.12 -0.44 0.04 -0.12 -0.11 0.40 0.10 0.03 0.03 0.02 0.10 -0.01 -0.00 0.05 0.02 -0.01 -0.04 0.01 0.22 -0.01 0.08 0.09 -0.00 0.03 0.09 0.17 -0.01 -0.02 -0.08 0.01 0.20 -0.02 -0.04 0.20 -0.13 -0.10 0.28 -0.03 -0.02 0.23 0.06 0.01 0.00 -0.01 -0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.02 0.01 -0.00 0.01 0.02 0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.02 0.00 0.01 0.01 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 -0.03 0.01 0.03 -0.01 0.04 -0.02 -0.01 -0.00 0.01 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.02 0.22 0.13 0.50 -0.49 -0.37 0.02 0.17 0.16 -0.49 -0.01 0.02 0.03 -0.02 0.01 0.01 -0.02 0.02 0.04 -0.06 0.01 0.00 -0.01 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.02 -0.01 0.03 0.04 -0.02 0.08 0.02 0.01 -0.00 -0.00 0.01 -0.00 0.01 0.03 -0.10 -0.02 0.01 -0.05 -0.04 0.02 -0.06 -0.01 0.06 0.06 -0.01 0.01 -0.02 -0.02 -0.02 -0.03 -0.02 -0.01 -0.07 -0.02 0.01 -0.01 -0.02 -0.01 -0.05 -0.00 0.02 -0.02 0.05 -0.03 0.12 0.02 0.15 -0.07 0.00 0.02 -0.21 0.01 -0.02 0.25 -0.02 0.20 0.08 -0.02 -0.01 0.18 0.07 -0.09 -0.10 -0.06 0.09 0.37 0.17 -0.25 0.31 -0.05 0.07 0.38 0.00 -0.01 -0.01 -0.04 0.02 0.01 -0.10 0.10 -0.22 0.18 -0.07 0.07 -0.22 0.02 0.19 -0.04 0.03 0.03 -0.06 0.05 -0.01 -0.05 0.05 -0.01 -0.05 0.04 -0.01 -0.02 0.01 0.07 -0.03 0.01 0.08 0.00 0.03 0.04 0.05 0.01 -0.01 0.07 -0.01 -0.00 -0.02 -0.06 -0.06 0.01 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 -0.04 -0.03 0.04 0.01 -0.06 0.06 -0.04 -0.03 -0.00 0.01 -0.06 0.06 -0.07 -0.06 0.04 0.03 0.01 0.02 0.05 0.07 -0.00 0.10 -0.07 -0.24 -0.10 0.03 0.02 -0.22 -0.01 -0.06 -0.09 0.05 0.03 0.14 0.14 -0.09 0.12 0.03 0.05 0.15 -0.03 0.03 -0.02 0.05 -0.02 -0.02 0.18 -0.19 0.41 -0.35 0.12 -0.13 0.41 -0.00 -0.34 -0.02 0.01 -0.02 -0.03 0.04 0.03 -0.06 0.04 0.00 -0.08 0.04 -0.08 -0.06 0.00 -0.06 -0.04 -0.01 -0.03 -0.02 0.00 0.00 -0.00 0.02 0.00 0.05 0.00 0.03 -0.01 -0.08 -0.05 0.02 -0.01 0.02 0.10 -0.02 0.04 0.02 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.05 0.09 -0.03 -0.01 0.07 -0.09 0.04 -0.07 -0.02 -0.05 -0.01 0.00 -0.00 0.05 0.04 0.05 0.02 0.03 -0.22 -0.06 -0.01 -0.01 -0.18 -0.01 -0.03 -0.02 0.12 0.04 0.08 0.02 0.00 0.03 0.05 0.14 -0.02 -0.02 0.04 -0.00 0.06 -0.02 -0.01 -0.05 -0.00 -0.52 0.56 -0.06 0.10 -0.25 0.01 0.31 -0.01 0.01 -0.02 0.01 -0.04 0.04 0.00 -0.03 -0.01 0.01 0.02 -0.05 0.02 0.03 0.00 0.01 0.04 -0.04 0.00 -0.05 0.15 0.06 0.06 0.00 0.07 0.06 0.01 0.03 0.05 -0.02 0.02 0.05 0.02 -0.01 0.03 0.02 0.05 0.03 -0.04 -0.04 0.01 -0.00 0.03 -0.06 0.12 0.00 -0.04 -0.00 0.03 0.01 -0.04 -0.13 -0.40 0.07 0.02 -0.03 0.52 -0.13 -0.07 0.02 0.06 0.03 -0.02 0.01 0.05 -0.04 -0.01 -0.06 -0.13 -0.40 0.02 -0.10 -0.05 -0.03 0.02 -0.16 -0.34 0.17 0.01 0.06 0.06 -0.07 -0.03 0.01 -0.09 0.05 -0.04 -0.03 -0.07 0.03 -0.14 -0.05 0.06 -0.11 0.08 0.03 -0.09 -0.00 0.04 -0.03 -0.01 -0.03 0.02 0.09 -0.10 0.04 0.13 0.01 -0.05 0.15 0.03 0.07 0.07 0.05 0.12 -0.12 0.03 0.10 -0.11 -0.02 0.00 0.08 0.03 0.01 -0.07 -0.10 -0.09 -0.02 -0.11 0.05 -0.05 0.00 -0.18 0.09 0.07 -0.11 -0.07 0.10 -0.01 -0.07 0.04 0.05 0.09 -0.13 0.10 0.08 0.06 -0.03 0.10 0.01 0.17 -0.10 -0.02 -0.09 0.28 0.05 0.15 -0.01 0.24 -0.05 0.05 0.06 0.24 -0.15 -0.02 0.17 -0.08 -0.02 0.17 -0.04 -0.03 0.02 -0.09 -0.09 -0.14 -0.05 0.03 -0.20 0.10 -0.17 0.02 -0.12 0.08 -0.34 -0.11 0.17 0.06 -0.07 0.14 -0.02 0.05 -0.21 0.00 0.04 -0.13 -0.04 -0.02 -0.12 0.01 -0.09 0.06 0.04 -0.13 0.25 0.03 -0.04 0.01 0.05 0.01 -0.02 0.04 0.02 -0.01 -0.06 -0.04 0.07 -0.02 0.03 -0.04 -0.18 0.07 -0.07 -0.01 0.04 -0.04 0.12 -0.09 0.20 -0.06 0.07 -0.34 0.06 0.03 0.15 -0.07 -0.01 -0.14 -0.02 -0.02 0.01 0.08 -0.05 0.02 -0.04 -0.06 -0.02 -0.26 -0.01 0.04 -0.06 -0.05 0.10 0.02 0.04 -0.03 -0.17 -0.01 -0.06 -0.03 -0.04 -0.02 -0.05 -0.19 0.03 -0.03 0.03 0.01 0.09 0.06 0.01 0.02 0.07 -0.32 0.39 0.11 0.05 -0.11 0.02 0.16 -0.04 -0.03 -0.09 -0.01 0.01 0.11 -0.03 0.03 0.07 -0.06 -0.03 0.03 -0.04 -0.08 -0.04 -0.07 -0.07 -0.11 0.05 -0.02 -0.01 0.09 -0.01 -0.00 0.12 0.00 0.04 -0.08 -0.00 0.10 -0.02 0.00 -0.03 -0.03 0.02 -0.03 0.04 0.01 -0.01 0.02 -0.03 -0.14 0.03 0.02 0.19 -0.07 0.09 -0.02 -0.10 -0.02 0.03 0.06 0.02 -0.00 0.11 -0.05 -0.05 0.01 -0.07 -0.02 -0.07 0.44 0.18 -0.13 -0.19 0.49 -0.01 0.04 -0.01 -0.08 -0.03 -0.04 0.00 -0.07 -0.02 0.02 -0.19 0.00 -0.08 0.07 -0.03 0.12 0.06 -0.02 0.16 -0.12 0.02 0.12 0.12 -0.03 0.25 0.16 -0.06 0.12 -0.07 0.01 0.02 0.05 -0.05 -0.16 0.04 0.04 -0.10 0.07 0.10 -0.06 0.00 -0.03 0.14 -0.02 -0.03 -0.10 -0.03 -0.05 -0.07 0.03 -0.05 0.13 -0.05 0.05 0.21 0.03 0.04 0.17 -0.02 0.01 -0.12 0.05 -0.04 -0.08 0.05 -0.05 0.14 -0.08 0.09 0.13 0.23 -0.08 -0.16 -0.09 0.02 -0.08 0.06 0.16 -0.17 -0.13 -0.08 -0.05 -0.04 0.08 0.01 0.10 -0.00 0.19 0.26 0.08 0.17 -0.07 0.25 0.07 0.04 -0.01 0.14 0.05 0.04 0.03 0.08 0.00 -0.00 0.26 -0.03 0.23 -0.10 0.10 -0.06 -0.15 -0.02 -0.04 -0.23 -0.00 -0.05 -0.10 -0.03 -0.00 -0.12 -0.04 -0.01 -0.03 0.22 -0.08 0.04 -0.12 -0.01 0.03 -0.08 0.06 -0.01 0.15 -0.02 0.05 -0.19 -0.07 0.04 -0.12 0.02 -0.04 -0.03 0.02 -0.01 -0.01 0.05 -0.00 0.04 -0.05 0.01 -0.02 -0.04 -0.00 -0.00 0.06 -0.02 0.01 0.01 -0.01 0.01 0.09 -0.11 0.57 -0.10 0.01 -0.11 0.02 0.01 0.02 0.13 -0.08 0.49 0.04 -0.31 -0.08 -0.02 -0.01 0.20 0.01 -0.02 -0.01 0.01 0.08 0.00 -0.05 -0.02 0.03 -0.01 0.00 0.02 0.00 -0.02 -0.00 0.01 -0.03 -0.01 0.01 -0.04 -0.01 -0.08 0.05 -0.02 0.00 0.02 0.00 0.02 0.02 0.07 -0.06 0.05 -0.02 0.03 -0.01 -0.05 -0.08 0.06 -0.01 0.01 -0.09 0.00 0.11 -0.08 -0.02 0.04 -0.11 -0.03 -0.05 0.05 0.01 -0.07 0.03 0.04 -0.11 0.03 0.05 -0.13 0.04 0.00 0.14 -0.13 0.09 -0.02 -0.06 0.03 0.04 -0.08 -0.10 -0.01 0.02 -0.04 -0.09 0.04 -0.02 -0.14 0.07 -0.03 -0.09 -0.23 -0.01 0.11 0.05 -0.03 0.09 -0.10 -0.06 -0.22 -0.21 -0.01 -0.10 0.05 0.31 -0.04 0.17 0.01 -0.13 0.16 0.05 0.09 -0.16 0.25 0.04 -0.04 -0.04 0.17 0.05 0.02 -0.02 0.23 0.00 -0.06 0.41 -0.03 0.01 -0.04 -0.14 0.04 0.09 0.01 0.04 0.14 0.02 0.02 0.06 0.01 0.02 0.07 0.01 -0.02 0.08 -0.05 -0.04 0.14 0.06 0.09 0.09 0.12 0.02 0.09 0.01 0.02 -0.03 -0.06 -0.04 -0.06 0.11 -0.03 -0.11 -0.12 -0.00 0.00 -0.13 0.08 0.04 0.05 -0.08 -0.09 0.07 -0.04 0.00 0.07 0.00 -0.04 -0.01 -0.06 -0.01 -0.07 0.05 0.11 -0.26 -0.08 0.18 -0.09 0.14 -0.08 -0.09 -0.16 0.12 -0.09 -0.18 -0.39 -0.20 -0.02 -0.09 0.21 0.00 -0.03 -0.01 -0.11 -0.18 0.04 -0.07 -0.04 -0.03 0.04 0.11 0.06 -0.05 0.04 0.06 0.07 -0.16 0.02 -0.03 -0.01 0.05 -0.11 0.08 0.08 -0.07 -0.07 -0.00 -0.10 0.18 0.07 -0.20 -0.20 0.01 -0.18 -0.15 0.02 0.09 0.02 0.01 0.03 0.14 0.02 0.02 0.12 -0.03 -0.02 0.06 0.01 -0.00 -0.06 0.02 -0.02 -0.07 -0.05 0.04 0.02 0.05 -0.02 -0.00 0.14 -0.03 -0.07 0.03 -0.08 -0.04 -0.00 -0.05 -0.02 -0.11 0.02 0.09 0.03 0.03 0.07 0.06 0.24 -0.00 0.04 0.10 0.19 0.09 0.11 -0.09 -0.03 -0.13 0.06 0.10 0.21 0.28 0.13 0.06 -0.01 -0.24 -0.02 0.05 -0.00 -0.13 0.24 0.04 -0.09 -0.17 0.24 -0.01 -0.11 -0.10 0.06 -0.04 -0.09 -0.13 0.22 -0.05 0.02 0.03 -0.10 -0.07 0.03 -0.22 -0.07 -0.10 -0.00 -0.09 0.12 0.04 -0.16 -0.17 -0.00 -0.17 -0.19 0.01 -0.09 -0.05 0.01 -0.11 -0.03 -0.01 0.01 -0.05 0.20 0.06 0.06 -0.01 0.07 0.03 -0.16 0.04 0.01 0.14 0.05 -0.12 -0.10 -0.03 -0.08 0.09 -0.06 -0.10 0.09 0.02 0.07 -0.00 0.03 0.03 -0.02 0.02 0.16 0.07 -0.01 0.12 0.01 -0.19 0.01 -0.21 -0.21 0.04 -0.36 -0.07 0.04 -0.02 0.02 0.10 -0.20 0.26 -0.22 -0.07 -0.05 -0.09 -0.07 0.04 -0.08 -0.03 -0.08 -0.12 -0.06 0.08 0.14 -0.15 0.03 -0.06 -0.14 0.16 -0.20 -0.13 -0.08 0.12 -0.08 0.09 -0.07 -0.15 0.11 -0.04 -0.15 0.01 0.04 0.00 0.03 -0.06 -0.00 0.05 0.05 0.00 0.07 0.11 0.01 -0.01 0.03 -0.02 0.02 -0.02 0.04 -0.02 0.03 -0.22 -0.01 -0.03 0.01 -0.00 -0.04 0.19 -0.02 0.04 -0.07 -0.14 -0.07 -0.05 -0.07 -0.13 -0.07 -0.03 -0.05 0.19 -0.00 0.08 -0.00 -0.03 0.06 0.12 0.06 0.08 0.06 -0.03 0.08 -0.13 -0.01 -0.00 0.14 0.09 -0.14 0.40 0.06 -0.01 0.03 0.01 -0.06 0.13 -0.27 0.18 -0.03 -0.19 -0.07 -0.25 0.10 -0.17 -0.03 0.13 0.02 0.01 -0.06 0.11 -0.07 0.07 0.10 -0.12 0.23 -0.24 -0.03 0.17 -0.18 -0.03 0.08 -0.02 -0.03 0.00 0.04 0.01 0.01 0.01 0.01 -0.00 0.07 -0.01 -0.00 0.02 0.00 -0.03 -0.04 -0.00 0.02 -0.15 -0.02 -0.02 -0.02 0.00 -0.06 0.03 -0.04 0.07 0.13 -0.02 0.19 -0.05 0.15 0.10 -0.02 0.03 0.05 -0.09 -0.06 -0.07 0.00 -0.00 0.10 0.01 0.17 -0.13 0.25 -0.14 -0.11 0.10 -0.14 0.15 -0.12 -0.11 -0.14 -0.11 0.01 -0.00 -0.12 -0.14 0.06 0.09 -0.01 -0.07 0.01 0.04 0.03 0.16 -0.19 -0.06 -0.12 -0.09 0.07 -0.09 0.04 -0.08 0.09 0.01 -0.24 0.38 -0.14 -0.15 0.18 -0.00 -0.01 -0.10 0.11 -0.06 0.09 0.02 -0.09 0.08 0.01 -0.08 0.12 0.00 -0.17 0.16 -0.11 -0.01 -0.00 0.01 -0.01 -0.08 -0.04 0.05 0.04 0.01 0.02 0.03 0.01 0.18 0.11 0.06 0.22 -0.02 -0.13 0.05 -0.09 0.19 -0.08 -0.09 -0.06 -0.14 0.07 -0.04 0.02 0.03 0.01 -0.11 0.08 0.04 0.00 -0.05 -0.00 0.01 0.02 0.10 -0.10 0.07 -0.03 -0.12 0.06 -0.03 0.05 -0.01 -0.02 0.07 -0.04 -0.01 0.12 0.14 -0.06 0.14 0.10 -0.52 -0.06 -0.00 -0.02 -0.06 -0.06 -0.29 -0.12 0.01 0.03 -0.15 0.10 0.09 0.07 -0.10 -0.01 -0.12 0.18 -0.02 -0.13 0.02 0.06 -0.02 0.00 -0.01 0.10 -0.10 0.02 0.14 -0.15 0.01 0.04 -0.03 0.04 -0.17 0.13 -0.07 -0.01 -0.06 -0.01 -0.01 -0.10 -0.02 0.01 -0.06 -0.01 0.02 -0.01 0.00 -0.07 -0.12 0.11 -0.17 0.05 -0.04 0.07 0.01 0.16 -0.09 -0.02 -0.07 -0.06 -0.09 0.09 -0.04 -0.01 -0.15 -0.07 -0.02 0.05 -0.01 -0.01 0.01 0.02 0.02 -0.00 0.10 0.12 -0.08 0.11 0.05 0.03 -0.01 -0.02 -0.02 0.05 -0.04 0.00 -0.05 -0.12 0.11 -0.27 0.08 -0.32 0.15 -0.01 -0.06 -0.27 0.05 -0.34 -0.07 0.26 0.10 0.00 -0.07 -0.21 0.00 0.00 0.00 0.23 0.21 -0.04 -0.02 0.08 -0.02 -0.02 -0.00 0.01 -0.00 0.01 0.01 0.02 -0.02 0.01 -0.01 0.01 0.02 0.17 -0.04 0.13 0.03 0.06 0.00 0.01 0.24 0.04 -0.06 -0.04 0.01 -0.06 -0.01 0.03 0.03 -0.19 0.03 -0.03 -0.04 -0.07 0.01 -0.03 0.13 0.11 0.19 -0.05 0.14 0.08 0.07 0.02 -0.00 -0.16 0.04 0.10 0.13 -0.03 -0.01 0.00 -0.09 -0.07 0.10 -0.05 -0.18 0.07 -0.16 -0.13 0.11 -0.01 -0.08 -0.05 0.10 0.01 -0.18 0.06 -0.22 0.13 0.03 0.10 -0.19 -0.05 0.02 0.00 0.14 0.23 -0.27 0.07 0.15 0.14 -0.02 0.12 0.08 -0.06 0.08 0.02 0.17 -0.15 0.11 -0.03 -0.20 0.09 0.05 0.19 -0.12 0.00 0.05 0.02 -0.03 0.12 0.02 -0.08 0.19 0.03 -0.23 -0.04 0.01 -0.01 0.01 0.00 -0.01 -0.05 -0.02 0.03 0.02 0.01 0.02 0.05 0.01 0.02 0.03 0.08 0.01 0.00 -0.08 0.02 -0.04 0.07 0.04 0.05 -0.05 0.10 -0.00 0.20 -0.05 0.06 -0.16 0.03 0.00 -0.08 0.03 0.03 -0.12 0.05 0.02 -0.14 -0.02 -0.11 -0.03 -0.04 -0.08 -0.04 0.02 0.10 0.21 -0.22 0.11 0.09 0.03 0.01 0.18 -0.02 -0.00 -0.14 -0.06 0.01 0.02 -0.00 0.12 -0.46 -0.31 -0.12 -0.17 0.04 0.02 0.18 0.06 -0.07 -0.04 0.08 0.17 0.03 0.03 -0.23 0.21 0.03 -0.07 0.05 -0.01 -0.02 -0.01 0.07 -0.17 -0.02 0.06 -0.13 -0.02 -0.12 0.01 -0.09 -0.01 -0.01 0.00 -0.01 -0.09 -0.04 0.04 0.01 0.00 0.02 0.03 0.01 0.00 0.27 0.10 0.02 0.08 -0.02 0.02 -0.02 0.04 -0.03 -0.16 -0.05 0.03 -0.11 0.06 -0.10 0.07 -0.06 0.20 -0.14 0.01 0.02 0.00 0.08 -0.04 -0.02 0.04 0.04 0.02 0.02 0.03 -0.01 0.06 0.03 -0.08 -0.10 -0.16 0.02 -0.12 0.04 0.26 0.17 -0.09 -0.05 -0.04 -0.09 0.01 0.02 -0.10 -0.13 -0.18 0.35 -0.01 0.07 0.29 -0.18 -0.12 -0.06 0.07 0.03 0.15 -0.05 0.03 0.08 0.06 -0.06 0.06 0.06 -0.04 -0.08 0.03 -0.08 -0.25 0.26 -0.03 0.02 -0.06 -0.11 0.06 -0.05 0.09 -0.02 -0.06 -0.01 -0.01 -0.17 -0.04 0.04 -0.02 -0.01 0.03 -0.01 -0.01 -0.01 0.14 0.05 0.01 0.00 -0.01 0.01 -0.01 -0.03 0.05 -0.03 -0.00 0.08 -0.06 0.09 -0.03 0.07 -0.01 -0.05 -0.20 -0.19 -0.01 0.01 -0.09 0.02 -0.06 0.03 0.01 0.02 -0.04 -0.06 -0.07 -0.02 -0.08 0.04 0.10 0.44 -0.06 0.10 -0.04 0.15 0.05 -0.06 -0.09 0.00 -0.06 0.01 0.03 -0.01 0.02 -0.27 -0.06 -0.11 -0.18 -0.04 -0.21 -0.22 -0.10 0.16 -0.00 0.04 0.13 -0.02 0.13 -0.02 0.07 -0.10 0.04 -0.02 -0.21 0.30 0.13 0.04 -0.06 0.06 -0.17 0.20 0.15 -0.04 -0.09 -0.08 -0.01 -0.02 -0.00 -0.01 -0.11 -0.04 0.04 0.01 0.00 0.02 0.01 -0.00 -0.01 0.01 -0.08 -0.02 0.02 -0.13 0.03 -0.02 0.10 0.01 0.01 0.00 0.01 0.00 0.01 0.00 -0.00 0.02 -0.02 -0.02 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.02 -0.01 0.05 0.03 0.03 -0.01 -0.00 0.01 -0.04 0.01 -0.01 0.02 0.14 -0.13 0.56 0.19 -0.16 0.69 -0.01 0.00 -0.02 -0.02 0.05 -0.15 -0.00 0.02 0.00 -0.04 -0.02 -0.04 0.00 -0.01 0.00 -0.09 -0.14 0.01 -0.02 0.06 -0.09 -0.01 -0.02 0.01 0.01 -0.02 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.03 0.04 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 0.02 0.03 0.05 -0.06 -0.00 0.01 -0.02 0.03 0.02 0.10 -0.09 0.03 0.02 0.01 -0.02 0.04 -0.04 -0.11 -0.15 0.03 -0.03 -0.04 0.05 0.11 0.05 -0.09 -0.06 -0.03 0.07 0.02 0.04 0.02 -0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.07 0.05 -0.07 -0.02 -0.04 -0.21 -0.02 0.01 -0.00 0.22 -0.03 0.53 0.05 0.29 0.13 -0.16 -0.17 -0.44 -0.01 0.00 0.03 -0.04 -0.17 0.04 -0.07 0.04 -0.09 0.00 -0.01 0.00 0.07 -0.10 -0.07 -0.11 0.18 -0.01 0.03 0.00 -0.07 -0.07 0.13 0.10 -0.01 -0.00 0.00 0.00 -0.03 0.02 0.00 0.01 -0.00 0.01 0.01 -0.01 0.01 -0.03 -0.03 -0.01 0.04 -0.04 0.02 0.00 0.09 -0.07 -0.04 -0.12 -0.01 -0.04 -0.00 0.02 -0.01 0.06 0.07 0.04 0.04 0.02 0.01 -0.06 0.06 -0.13 -0.09 -0.05 0.19 -0.05 -0.08 -0.08 0.03 -0.01 -0.04 0.17 -0.02 0.03 -0.04 0.06 -0.05 0.02 0.11 0.03 0.28 0.01 0.00 -0.02 0.09 -0.20 0.69 -0.00 0.01 0.02 0.14 0.02 0.08 -0.03 0.03 -0.01 -0.09 0.03 -0.08 -0.00 0.24 -0.13 0.03 0.07 -0.03 0.03 0.01 0.01 0.04 0.03 0.00 -0.06 0.15 0.02 -0.00 -0.21 0.07 0.00 -0.00 -0.00 0.01 0.01 0.03 -0.02 -0.01 -0.01 -0.00 -0.02 -0.01 -0.01 0.02 0.02 -0.04 0.02 -0.01 0.02 -0.02 0.07 -0.02 0.02 -0.15 0.03 -0.01 0.04 0.01 -0.01 0.01 0.02 0.01 -0.01 0.01 0.02 -0.05 -0.10 0.04 0.11 0.06 -0.08 -0.03 0.03 0.01 -0.05 0.01 0.04 -0.06 0.00 -0.02 0.02 -0.01 0.03 -0.03 -0.05 -0.03 0.07 -0.02 0.01 -0.01 0.22 -0.17 0.76 -0.11 -0.01 -0.04 0.04 0.01 0.05 0.03 0.00 -0.04 0.05 0.11 0.00 0.09 -0.17 0.15 -0.01 -0.04 0.02 -0.14 0.17 0.09 0.10 -0.24 0.02 -0.02 -0.08 0.09 0.04 0.02 -0.14 -0.00 -0.00 -0.00 0.01 -0.03 0.02 0.00 0.01 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.01 -0.00 0.06 0.05 0.04 0.02 -0.01 0.06 -0.05 -0.05 0.07 -0.04 0.03 -0.07 -0.04 -0.10 0.05 0.10 0.00 -0.08 -0.03 -0.04 0.01 -0.06 -0.02 -0.08 0.04 0.12 0.12 0.09 0.04 -0.02 0.06 -0.05 0.05 -0.03 0.04 0.17 -0.02 -0.04 -0.05 0.14 -0.21 -0.05 0.02 0.02 0.08 -0.07 0.04 -0.08 -0.12 -0.06 0.04 0.12 0.24 -0.05 -0.04 -0.03 -0.09 -0.32 0.05 -0.24 0.22 -0.28 -0.02 -0.04 0.02 0.23 -0.16 0.04 0.22 -0.07 0.01 -0.15 0.36 0.07 0.20 0.01 -0.04 -0.02 -0.04 -0.00 -0.01 -0.13 -0.02 0.02 -0.00 -0.00 0.02 -0.01 -0.01 0.02 -0.04 -0.02 0.06 -0.07 0.01 -0.04 0.01 0.00 -0.08 0.03 0.02 -0.05 -0.00 0.03 -0.01 0.06 -0.06 0.02 -0.03 -0.04 0.09 0.04 -0.03 -0.01 -0.08 0.03 -0.00 0.06 0.17 -0.07 -0.05 -0.02 0.02 0.06 -0.07 -0.04 0.01 0.03 -0.06 -0.06 0.11 0.05 0.06 -0.24 0.05 -0.02 -0.01 -0.12 0.03 0.05 -0.08 -0.00 -0.05 0.07 -0.05 -0.01 0.04 0.07 -0.02 0.09 -0.47 0.09 0.16 0.30 -0.29 -0.01 -0.04 0.02 -0.29 0.29 0.05 -0.08 -0.11 0.01 0.06 -0.25 0.03 -0.02 -0.08 -0.23 0.02 0.03 0.00 0.01 0.14 0.03 -0.03 -0.01 0.00 -0.03 -0.01 0.01 -0.01 0.02 -0.04 0.00 0.00 0.04 0.02 0.00 -0.02 0.05 0.00 0.03 0.00 0.00 -0.09 -0.00 -0.01 0.02 -0.01 -0.06 0.15 0.00 -0.00 -0.08 -0.00 -0.02 0.02 -0.02 0.01 -0.01 0.04 0.01 -0.03 0.00 0.01 0.05 -0.06 -0.00 -0.02 0.09 -0.05 0.25 -0.08 0.02 -0.18 -0.02 0.01 0.01 0.03 0.04 -0.18 0.13 0.33 0.25 0.03 -0.11 -0.29 0.00 0.03 -0.10 -0.14 0.03 -0.03 -0.02 0.00 -0.00 0.01 0.00 0.01 -0.17 0.28 0.18 0.26 -0.42 0.02 -0.14 0.09 0.21 0.08 -0.03 -0.06 -0.01 -0.02 -0.00 -0.01 -0.06 -0.02 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.03 0.02 -0.12 0.02 -0.01 0.09 -0.00 0.00 -0.00 -0.01 -0.00 -0.03 0.01 -0.00 0.03 0.01 -0.01 0.02 -0.00 0.02 -0.04 -0.01 0.00 0.02 -0.01 0.02 0.00 0.01 -0.00 -0.03 0.00 -0.00 -0.02 -0.01 -0.03 0.02 0.02 0.00 -0.01 0.18 -0.17 0.73 -0.13 0.12 -0.50 0.00 -0.00 0.00 0.02 -0.03 0.11 -0.06 -0.07 -0.07 -0.01 0.03 0.08 0.00 -0.01 0.03 -0.05 0.06 -0.03 0.02 -0.03 0.03 0.00 0.01 -0.01 0.04 -0.08 -0.06 -0.09 0.13 -0.01 0.05 -0.05 -0.07 -0.00 -0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 0.09 -0.09 -0.05 -0.02 -0.01 0.01 -0.03 0.12 0.02 -0.01 0.02 0.03 -0.08 -0.03 -0.03 0.02 0.01 -0.05 0.04 0.01 0.01 -0.07 -0.07 0.03 -0.12 -0.01 -0.06 0.22 0.05 0.02 -0.03 -0.06 0.06 0.00 -0.02 -0.04 -0.12 0.05 -0.05 0.09 -0.11 -0.02 0.02 -0.01 -0.01 -0.04 0.13 0.06 -0.02 -0.09 -0.07 -0.02 0.03 0.08 0.05 0.05 0.01 -0.45 0.15 -0.09 -0.40 -0.06 0.01 0.01 0.03 -0.00 -0.21 0.18 -0.01 -0.16 0.01 -0.00 0.11 -0.28 -0.03 0.38 -0.15 0.07 0.01 0.02 0.00 0.01 0.07 0.01 -0.02 -0.00 0.00 -0.02 -0.01 0.01 -0.01 0.04 0.00 0.07 -0.11 -0.04 -0.08 -0.01 0.02 -0.11 0.10 0.04 -0.03 -0.01 0.02 -0.00 0.03 0.01 0.15 -0.03 0.00 -0.07 -0.03 -0.03 0.00 0.04 -0.01 0.02 -0.03 -0.01 -0.01 0.02 -0.00 -0.00 0.02 0.00 0.01 -0.01 0.00 -0.22 0.05 0.12 0.06 -0.11 -0.07 0.05 -0.05 -0.02 -0.19 0.10 0.10 0.29 -0.11 0.02 0.26 -0.07 0.04 -0.09 -0.06 -0.05 0.04 0.04 0.01 0.03 -0.06 0.05 -0.01 -0.01 0.00 0.27 -0.19 0.07 0.29 -0.10 0.01 -0.23 0.48 0.11 -0.05 0.08 -0.00 0.04 0.07 0.00 0.02 0.21 0.04 -0.04 0.01 0.00 -0.04 0.00 0.02 -0.02 0.05 -0.03 0.01 -0.02 0.01 0.01 -0.01 -0.00 0.01 0.04 0.01 -0.00 0.02 -0.03 0.02 -0.05 0.08 -0.02 -0.01 0.01 0.10 0.03 -0.06 0.02 -0.19 -0.10 -0.02 -0.03 -0.14 -0.09 0.07 0.36 0.08 0.22 -0.16 -0.03 -0.12 0.00 -0.00 0.00 0.23 -0.07 -0.10 -0.05 -0.00 0.00 0.00 0.02 0.04 0.03 -0.05 0.08 0.02 -0.05 -0.00 -0.04 -0.02 0.05 0.02 0.24 0.41 -0.00 -0.38 -0.23 0.23 -0.02 -0.07 0.04 -0.04 0.04 -0.02 -0.07 0.12 0.01 0.01 0.04 -0.04 -0.04 0.03 0.24 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.01 0.01 0.00 0.01 0.01 -0.00 -0.05 -0.03 0.00 0.06 -0.11 -0.04 0.13 0.10 -0.01 -0.02 0.11 0.03 -0.03 -0.07 -0.02 -0.05 -0.04 0.02 -0.00 0.03 0.00 -0.00 0.04 0.00 -0.01 0.02 0.01 0.04 0.04 -0.01 -0.02 -0.05 -0.01 0.00 -0.01 -0.02 0.01 0.04 0.03 -0.20 -0.02 0.05 -0.24 -0.54 -0.05 0.03 0.25 0.05 -0.35 0.14 0.12 -0.10 0.03 -0.02 0.11 -0.01 0.05 -0.00 -0.03 -0.00 0.14 -0.00 0.00 0.12 0.05 -0.01 -0.00 -0.00 -0.01 0.07 -0.08 -0.01 0.05 -0.00 -0.00 -0.00 0.03 -0.01 0.00 -0.09 0.04 -0.04 -0.27 -0.05 -0.04 -0.21 -0.03 -0.04 -0.20 -0.05 -0.03 -0.20 -0.02 -0.03 -0.07 -0.01 0.03 0.03 0.00 0.00 0.01 0.00 -0.02 -0.06 -0.02 -0.00 0.06 0.06 -0.01 0.05 0.01 0.01 -0.02 -0.05 -0.04 -0.07 0.09 0.02 0.04 -0.02 -0.04 -0.00 -0.03 0.02 -0.09 0.07 0.02 -0.01 -0.07 0.00 0.10 0.07 -0.20 -0.06 0.07 0.28 0.37 -0.00 0.02 0.05 0.01 0.01 -0.07 0.02 0.32 -0.21 -0.02 -0.21 0.06 0.01 0.01 0.03 -0.08 -0.11 0.06 -0.03 -0.10 -0.04 0.04 0.01 -0.01 -0.03 -0.12 0.22 0.13 0.14 -0.30 0.00 -0.09 -0.01 0.17 -0.03 -0.07 0.41 -0.00 -0.05 -0.01 -0.01 0.01 0.00 -0.02 -0.04 -0.01 -0.01 -0.05 0.00 0.05 0.10 0.01 -0.01 -0.03 -0.00 -0.01 -0.02 -0.00 0.04 0.10 0.01 0.04 -0.10 -0.04 -0.04 -0.10 0.00 -0.05 0.05 -0.00 -0.03 0.05 0.06 0.01 0.02 0.00 -0.01 0.08 -0.02 -0.02 -0.13 0.03 0.02 -0.05 -0.09 0.02 0.15 0.11 0.38 0.07 -0.05 -0.32 -0.44 -0.01 -0.04 -0.11 -0.01 -0.00 0.10 0.03 -0.18 0.04 -0.03 0.01 0.04 0.06 0.03 -0.03 -0.05 0.07 0.00 -0.01 -0.04 0.09 -0.04 0.00 -0.01 -0.03 0.01 0.04 0.06 0.14 -0.21 -0.00 -0.02 -0.05 0.07 0.02 -0.25 0.41 0.01 0.11 0.02 0.02 -0.00 -0.00 0.03 0.09 0.02 0.03 0.10 -0.00 0.01 0.04 0.00 -0.02 -0.01 0.01 0.01 -0.01 -0.00 -0.04 0.01 0.01 0.02 -0.00 0.03 0.04 -0.05 -0.01 -0.00 0.05 -0.03 -0.02 -0.10 0.08 0.03 -0.05 -0.05 0.03 -0.02 0.02 -0.04 0.15 -0.04 -0.01 -0.04 0.04 -0.01 -0.00 -0.03 0.13 0.03 -0.00 -0.26 -0.33 -0.01 0.00 0.00 0.00 -0.14 0.02 0.07 0.28 -0.21 -0.01 -0.32 0.17 0.09 0.03 0.06 -0.05 0.37 -0.01 0.09 -0.14 -0.00 -0.04 0.01 0.02 -0.01 -0.19 0.26 0.10 0.00 -0.19 0.00 -0.04 -0.08 0.13 -0.14 0.28 -0.09 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.03 -0.02 -0.06 -0.00 0.01 -0.00 0.01 0.00 -0.03 -0.02 0.00 -0.05 0.06 0.04 0.04 0.05 -0.03 0.02 -0.02 -0.02 0.03 -0.06 -0.01 -0.00 0.06 0.01 -0.03 0.00 0.00 0.02 -0.08 0.03 0.01 0.06 0.00 -0.01 -0.05 -0.03 0.51 -0.06 -0.15 -0.38 -0.43 -0.01 0.00 0.02 0.00 0.04 -0.03 -0.01 0.22 -0.12 0.01 -0.07 0.01 -0.01 -0.02 0.02 0.01 -0.47 -0.03 -0.08 0.10 -0.00 0.03 -0.00 -0.00 0.01 -0.02 0.01 0.00 -0.03 0.06 0.00 -0.03 0.07 0.01 0.02 -0.07 0.02 0.01 -0.02 -0.00 0.00 0.07 0.00 -0.04 -0.02 -0.01 -0.04 -0.06 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.06 -0.01 0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.03 0.13 -0.07 0.05 -0.29 0.01 0.67 -0.05 -0.08 -0.58 -0.29 0.05 -0.02 -0.02 -0.06 0.00 0.02 -0.04 0.00 0.01 0.02 -0.01 -0.01 -0.10 0.06 0.05 0.07 0.07 0.00 0.01 -0.05 -0.03 -0.09 0.17 0.01 -0.00 -0.10 -0.02 -0.03 -0.05 0.01 -0.01 0.09 0.00 -0.02 -0.08 -0.02 0.03 0.06 0.04 0.19 -0.03 -0.05 -0.16 -0.12 0.01 0.02 0.04 0.01 0.46 -0.05 -0.11 0.13 0.00 0.00 0.55 -0.24 0.02 0.05 -0.05 -0.02 0.08 0.02 0.04 -0.20 -0.05 -0.00 -0.00 0.00 -0.01 0.06 -0.06 -0.01 0.10 -0.17 0.00 0.06 -0.16 -0.01 -0.05 0.12 0.09 0.02 -0.04 -0.01 -0.00 0.18 0.03 -0.07 -0.06 -0.02 -0.06 -0.07 0.02 0.01 -0.01 -0.00 -0.02 0.01 0.01 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.03 0.05 0.01 0.03 0.01 -0.01 -0.04 -0.05 -0.07 0.32 0.00 0.10 -0.06 -0.04 0.02 -0.01 -0.03 0.01 0.01 0.06 -0.03 -0.00 -0.08 -0.00 -0.05 0.08 0.03 0.06 -0.01 -0.02 -0.05 -0.02 0.01 0.02 0.01 -0.00 0.13 -0.02 -0.04 -0.41 0.08 -0.12 -0.16 -0.01 -0.06 -0.15 -0.01 -0.05 0.03 0.01 0.02 -0.12 -0.02 -0.01 0.02 0.00 -0.01 0.22 -0.07 0.19 0.30 0.10 -0.02 -0.27 0.53 0.08 0.07 -0.02 -0.02 -0.01 -0.01 -0.00 -0.01 -0.03 -0.00 0.02 0.01 0.00 0.02 0.01 -0.01 0.01 0.01 -0.00 0.00 -0.03 -0.01 -0.05 0.01 0.02 0.05 -0.01 -0.01 0.03 -0.04 -0.02 -0.07 -0.01 0.02 -0.01 0.02 0.01 0.01 -0.03 0.01 -0.00 0.01 -0.00 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.10 0.00 -0.02 0.07 0.07 -0.00 -0.07 0.03 0.02 0.12 -0.02 -0.04 -0.10 0.02 -0.01 -0.12 0.06 0.01 -0.00 0.01 -0.00 0.08 0.02 0.01 0.13 0.00 0.02 0.00 0.00 -0.00 -0.02 0.02 0.01 -0.02 0.02 -0.00 -0.01 0.02 0.01 -0.00 0.02 0.01 0.13 -0.03 -0.04 0.05 0.69 0.12 -0.34 -0.24 -0.07 -0.30 -0.30 0.11 -0.01 0.05 0.02 -0.03 0.04 0.02 -0.01 -0.02 -0.00 -0.07 -0.05 0.01 0.07 0.04 -0.04 0.21 -0.00 -0.05 0.05 -0.00 0.04 -0.03 -0.05 -0.06 0.00 0.01 0.01 -0.04 -0.03 0.03 0.00 -0.04 -0.01 -0.00 -0.01 -0.01 0.02 0.05 0.04 -0.42 0.10 0.11 -0.20 -0.17 0.01 -0.02 0.01 0.01 -0.23 -0.04 0.02 -0.36 0.16 -0.02 0.00 0.01 -0.05 0.00 0.01 0.03 -0.14 -0.05 0.00 -0.54 -0.02 -0.08 -0.00 -0.01 -0.01 -0.04 -0.01 -0.06 -0.10 0.07 0.00 0.04 -0.03 -0.04 -0.00 -0.05 0.07 0.04 -0.01 -0.01 0.02 0.20 0.03 -0.10 -0.07 -0.02 -0.09 -0.09 0.03 -0.00 0.00 -0.01 0.00 0.01 -0.00 -0.03 -0.03 0.00 0.00 0.03 0.01 -0.07 0.05 0.01 -0.03 -0.05 0.04 0.04 -0.02 0.01 -0.00 -0.09 -0.04 0.01 0.06 0.02 -0.04 0.03 -0.01 0.03 -0.08 -0.03 -0.01 0.02 0.00 -0.00 0.01 0.01 0.20 -0.02 -0.03 0.02 0.02 0.01 0.03 0.02 -0.00 0.36 0.00 -0.09 -0.03 -0.02 -0.01 0.08 -0.03 -0.03 -0.01 0.02 0.02 0.66 0.04 0.11 -0.43 0.04 -0.09 -0.00 -0.00 0.00 -0.05 0.02 -0.03 -0.09 0.09 -0.00 0.00 0.02 -0.01 0.13 -0.15 -0.24 -0.01 -0.02 -0.00 -0.01 -0.00 0.00 0.03 0.02 0.00 0.03 0.02 -0.01 -0.02 0.03 0.01 0.00 0.02 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.06 -0.01 0.03 0.05 -0.04 -0.02 -0.11 0.00 -0.02 0.04 0.17 0.03 0.01 0.02 0.01 -0.03 0.02 0.00 0.00 -0.08 -0.00 -0.00 0.01 0.01 -0.02 -0.05 -0.04 -0.15 0.04 0.06 -0.03 -0.01 0.00 -0.02 -0.00 0.01 -0.09 -0.01 0.05 0.63 -0.17 0.10 -0.21 0.04 -0.02 -0.01 -0.05 -0.01 0.14 -0.02 0.03 -0.27 0.03 -0.05 0.00 0.01 0.01 0.15 -0.11 0.02 0.17 -0.05 0.01 0.01 0.01 -0.04 0.16 -0.23 -0.37 0.03 0.00 -0.01 0.02 0.12 0.02 -0.07 -0.04 -0.01 -0.06 -0.05 0.02 0.08 -0.03 -0.03 -0.02 -0.03 -0.00 0.06 0.17 0.02 0.12 -0.01 -0.03 -0.10 -0.11 -0.01 0.04 0.09 0.02 -0.04 0.04 -0.04 0.00 -0.07 0.14 0.01 0.04 -0.02 -0.03 -0.00 -0.00 0.03 -0.06 0.02 -0.00 0.04 0.02 -0.02 -0.07 -0.06 -0.58 0.03 0.15 -0.10 -0.15 -0.00 -0.06 -0.07 0.00 0.11 -0.02 -0.02 -0.18 0.03 -0.06 0.41 -0.11 0.18 0.00 0.01 -0.04 0.07 0.02 0.01 -0.24 -0.01 -0.01 0.01 0.02 -0.01 -0.02 0.11 0.11 0.00 -0.07 -0.02 -0.08 0.01 0.15 -0.04 0.07 -0.24 0.00 0.05 0.01 0.01 -0.06 -0.02 -0.04 -0.03 0.02 -0.04 -0.03 -0.01 -0.03 0.09 0.03 -0.01 0.03 0.01 -0.10 -0.09 0.00 -0.02 0.06 0.02 -0.00 -0.06 -0.01 0.04 -0.13 -0.06 -0.05 0.04 -0.02 0.01 -0.04 0.07 0.01 0.02 -0.01 0.08 0.03 0.03 -0.05 -0.01 -0.01 0.02 0.04 0.02 -0.01 -0.06 -0.04 -0.26 0.12 0.07 0.02 0.09 0.01 0.07 0.06 -0.00 0.69 0.00 -0.16 -0.00 -0.02 -0.02 0.22 -0.05 0.10 0.00 0.01 -0.02 -0.41 -0.08 -0.08 0.06 0.05 -0.02 0.00 0.01 -0.00 -0.02 0.06 0.06 -0.00 -0.03 -0.01 -0.04 0.00 0.07 -0.03 -0.06 0.11 -0.02 -0.05 -0.01 -0.03 0.08 0.02 0.07 0.04 -0.01 0.07 0.05 -0.01 -0.05 0.02 0.01 -0.00 0.00 0.00 -0.01 -0.10 -0.02 -0.05 -0.00 0.01 0.08 0.05 -0.03 0.03 0.02 0.01 0.00 -0.02 -0.03 -0.05 0.04 0.16 0.01 0.02 -0.03 -0.06 0.01 -0.02 0.04 -0.05 0.05 -0.01 0.02 0.01 -0.00 -0.08 -0.05 0.40 -0.02 -0.10 0.10 0.14 0.01 0.02 0.03 0.00 -0.36 0.02 0.09 -0.45 0.25 -0.07 0.28 -0.11 0.11 0.01 -0.00 -0.05 0.10 0.02 0.01 0.10 0.01 0.01 0.01 0.02 -0.01 0.08 0.04 0.11 0.06 -0.15 -0.01 -0.06 -0.09 0.15 -0.05 0.12 -0.31 0.01 -0.02 -0.01 0.01 0.02 0.01 -0.00 0.01 -0.01 0.00 0.01 0.02 -0.13 -0.06 0.02 0.11 0.11 -0.00 0.26 -0.04 -0.07 -0.04 0.05 0.02 -0.08 0.19 0.06 -0.05 -0.14 -0.03 -0.01 -0.04 -0.04 0.01 -0.03 0.02 0.00 -0.00 -0.00 0.13 0.02 0.02 -0.06 0.02 -0.05 0.02 0.02 0.01 -0.00 -0.02 -0.02 0.05 -0.09 -0.04 -0.00 -0.06 -0.01 -0.15 -0.08 0.02 -0.01 0.07 0.03 0.07 0.05 -0.00 0.56 -0.23 0.06 -0.00 0.00 -0.01 -0.15 -0.04 -0.03 -0.20 0.04 -0.06 -0.00 0.00 0.00 -0.01 0.03 0.03 -0.02 0.02 -0.01 -0.03 0.02 0.04 -0.02 -0.09 0.28 0.06 0.07 -0.00 0.06 0.03 -0.01 -0.21 -0.19 0.00 -0.21 -0.20 0.02 -0.02 -0.04 -0.00 0.07 0.09 -0.00 0.02 0.03 0.00 -0.07 -0.01 0.01 0.01 0.04 0.00 0.02 -0.07 -0.01 0.04 -0.02 0.01 -0.01 0.03 0.00 -0.01 -0.00 -0.00 -0.11 0.03 -0.03 0.07 -0.02 0.05 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.31 -0.02 0.08 -0.20 -0.29 -0.01 -0.02 -0.03 -0.00 0.39 -0.04 -0.11 -0.10 -0.02 -0.02 -0.18 0.05 -0.09 -0.00 0.00 -0.00 0.18 -0.06 0.01 0.58 0.01 0.12 0.00 0.00 -0.00 0.03 -0.03 -0.01 0.03 -0.04 0.01 0.01 -0.03 -0.01 -0.11 0.24 -0.18 0.00 0.01 0.00 -0.00 0.04 0.00 -0.00 -0.03 0.01 -0.00 -0.02 -0.02 -0.01 0.02 0.01 -0.02 -0.00 0.00 0.00 -0.04 -0.01 -0.00 0.01 0.00 0.04 -0.02 -0.01 0.05 0.00 -0.00 -0.13 0.05 -0.01 0.07 -0.06 -0.06 -0.04 -0.01 0.02 -0.09 0.01 -0.00 0.09 -0.03 -0.02 -0.00 0.01 0.00 -0.01 0.03 0.01 0.04 0.02 0.00 0.04 0.08 0.01 0.00 0.01 0.00 -0.15 0.02 0.05 0.35 -0.02 0.08 0.50 -0.16 0.14 0.01 -0.02 0.02 0.20 -0.00 0.04 0.21 0.03 0.00 -0.00 -0.01 0.01 -0.17 0.08 0.01 -0.07 0.20 -0.03 -0.00 0.18 -0.04 -0.28 0.37 0.25 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.00 0.01 0.02 -0.00 0.01 0.01 0.00 0.03 -0.02 -0.00 -0.04 0.07 0.04 0.01 -0.00 0.00 -0.05 -0.02 0.01 -0.02 0.02 -0.07 0.01 0.04 0.01 0.00 -0.06 -0.05 -0.05 -0.01 0.01 -0.05 -0.07 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.09 0.04 -0.02 -0.12 0.03 -0.01 0.06 -0.11 -0.03 0.22 -0.07 0.05 0.09 -0.03 0.04 -0.00 0.00 0.01 -0.31 0.26 0.25 -0.14 0.37 -0.14 -0.07 0.34 0.12 0.17 -0.30 0.45 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 0.01 -0.00 -0.01 -0.00 0.02 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.00 -0.01 0.02 -0.01 0.01 -0.01 -0.00 0.01 -0.07 -0.02 0.01 0.00 0.02 -0.09 0.02 0.05 0.02 -0.01 -0.06 -0.04 -0.05 -0.00 0.01 -0.04 -0.05 0.00 0.01 -0.00 -0.00 -0.03 -0.01 0.00 -0.00 0.09 0.01 0.03 -0.01 0.09 -0.06 0.09 0.01 0.27 -0.06 0.06 0.11 -0.02 0.03 -0.00 0.00 0.01 0.34 -0.23 -0.15 0.15 -0.33 0.11 0.04 -0.35 -0.07 0.10 -0.21 0.57 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.02 -0.00 0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.03 -0.01 0.01 0.05 -0.02 0.01 0.00 0.08 0.01 -0.03 -0.02 0.01 0.06 0.02 0.02 0.06 -0.10 -0.05 0.00 0.04 0.01 -0.00 -0.05 -0.03 0.04 -0.00 -0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 0.06 -0.00 -0.02 -0.10 -0.03 -0.03 -0.29 0.09 -0.11 -0.01 -0.02 -0.00 -0.02 0.12 0.02 -0.33 0.11 -0.20 0.00 0.01 0.00 0.04 -0.01 0.04 0.10 0.01 0.00 0.02 -0.02 -0.05 -0.51 0.54 0.30 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.03 -0.00 0.04 0.02 -0.01 -0.04 0.04 0.02 -0.02 -0.03 -0.00 0.05 0.01 -0.01 -0.04 0.01 0.01 -0.02 -0.05 -0.05 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.03 -0.03 0.01 -0.01 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.03 -0.03 -0.01 -0.07 -0.14 -0.01 0.01 -0.01 -0.00 0.08 -0.04 -0.02 0.17 0.56 0.11 -0.07 0.04 0.58 0.01 -0.00 0.00 -0.06 0.33 0.06 -0.01 0.13 -0.30 -0.00 -0.00 0.00 -0.04 -0.01 -0.05 -0.05 -0.01 -0.00 -0.01 0.06 0.01 -0.00 -0.00 -0.05 -0.01 -0.01 0.00 -0.02 0.07 0.02 0.06 0.04 0.00 0.05 0.05 -0.01 -0.01 -0.01 0.00 0.02 0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.00 0.03 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.04 0.03 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.02 -0.07 0.03 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.04 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.09 -0.33 -0.06 0.14 -0.06 -0.34 -0.00 0.00 -0.01 -0.02 0.58 0.13 0.15 0.23 -0.52 0.00 0.00 -0.00 0.04 0.01 0.05 0.00 0.02 -0.01 -0.01 -0.05 0.03 0.07 -0.10 0.01 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.05 -0.06 -0.00 0.11 0.04 -0.02 -0.08 0.09 0.04 -0.04 -0.07 -0.00 0.15 0.03 -0.03 -0.09 0.05 0.03 -0.07 0.03 0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.07 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.07 -0.09 -0.04 -0.12 -0.29 -0.03 0.01 -0.03 -0.01 0.05 -0.09 -0.03 -0.04 -0.20 -0.02 0.30 -0.12 -0.23 -0.01 0.00 -0.01 -0.03 -0.26 -0.08 -0.31 -0.14 0.24 -0.00 -0.00 0.00 0.10 0.04 0.18 0.05 0.14 -0.03 -0.01 -0.14 0.04 -0.04 0.05 -0.01 -0.03 -0.04 -0.00 -0.06 0.29 0.09 0.20 0.19 -0.02 0.19 0.19 -0.00 0.01 0.01 -0.00 -0.02 -0.01 0.00 0.01 -0.01 -0.00 0.01 0.01 0.00 -0.02 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.02 -0.03 -0.03 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 0.01 0.01 0.01 0.04 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.06 0.10 0.03 -0.04 0.02 0.11 -0.04 -0.00 -0.03 -0.01 0.02 0.00 0.05 0.01 -0.01 -0.00 -0.00 0.00 0.26 0.17 0.58 0.31 0.46 -0.07 0.05 -0.46 -0.04 0.01 -0.00 -0.03 0.00 0.01 0.00 0.01 -0.05 -0.01 -0.03 -0.03 0.00 -0.03 -0.03 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.04 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.00 0.01 -0.05 0.01 -0.00 0.03 0.01 -0.04 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.38 -0.14 0.08 -0.57 0.03 -0.09 -0.25 -0.13 0.63 -0.03 0.04 0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 0.03 -0.00 -0.01 -0.01 0.02 0.01 0.04 -0.03 -0.02 0.05 0.02 -0.01 -0.07 0.02 0.02 0.00 -0.03 -0.01 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.12 0.01 0.03 -0.03 0.01 0.01 -0.02 -0.02 -0.00 -0.19 0.04 0.05 0.00 0.00 -0.01 -0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.01 0.07 0.03 -0.03 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.09 -0.03 -0.02 0.35 0.21 0.05 0.61 -0.18 0.04 0.42 0.40 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.02 0.00 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.05 0.16 -0.14 0.66 0.49 0.11 0.04 -0.39 -0.32 0.02 0.01 0.01 0.00 -0.02 -0.01 0.00 0.04 -0.01 -0.01 0.02 0.01 -0.00 -0.04 0.00 0.01 0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.03 0.06 0.01 -0.03 -0.00 0.01 -0.10 0.03 0.03 0.01 0.01 -0.00 -0.03 0.01 0.01 -0.00 0.00 -0.00 0.01 0.01 0.01 0.04 0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.05 -0.01 0.01 -0.10 0.52 0.06 0.48 -0.23 0.15 0.42 -0.06 -0.45 0.18 -0.03 -0.05 -0.01 0.10 0.03 -0.15 -0.12 0.01 0.13 -0.02 -0.04 -0.00 0.14 0.03 -0.14 -0.10 0.01 -0.01 -0.02 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.04 0.02 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.49 0.03 0.13 -0.25 -0.19 0.02 0.04 0.04 -0.00 -0.53 0.02 0.13 -0.02 -0.04 -0.01 0.17 -0.09 -0.08 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.05 0.04 -0.03 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.02 -0.01 -0.03 0.04 -0.03 0.01 0.03 0.01 0.03 -0.14 -0.05 -0.00 -0.22 0.07 -0.04 -0.18 -0.14 -0.09 0.16 0.06 -0.08 -0.31 -0.05 -0.10 0.39 0.11 0.13 -0.17 -0.07 0.01 0.31 0.06 0.09 -0.35 -0.10 -0.00 -0.04 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.02 0.04 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.20 0.15 -0.01 0.30 0.16 -0.04 0.02 -0.03 -0.01 -0.23 -0.16 0.02 -0.02 -0.01 -0.01 0.16 -0.10 -0.08 -0.00 -0.00 -0.00 -0.03 0.02 0.00 0.26 0.09 -0.06 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.02 0.00 -0.02 0.03 -0.04 -0.02 -0.00 0.00 -0.02 -0.06 -0.01 0.01 0.05 -0.01 0.02 0.05 0.02 0.34 0.03 -0.08 -0.26 -0.17 0.03 0.22 0.03 -0.05 -0.32 -0.00 0.08 0.22 0.11 -0.03 -0.19 -0.03 0.04 -0.03 -0.01 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.02 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.35 0.11 0.11 0.09 0.33 0.05 -0.03 -0.00 0.01 0.43 -0.06 -0.12 -0.03 0.02 0.01 0.13 -0.06 -0.04 0.00 -0.00 -0.00 0.04 0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.02 -0.00 -0.02 0.08 0.02 0.02 0.11 -0.04 0.04 0.08 0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.07 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.04 -0.05 0.00 -0.01 -0.02 -0.23 -0.47 0.65 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.07 0.02 0.01 0.01 -0.01 0.03 0.00 -0.01 0.01 0.04 -0.02 0.01 0.01 -0.00 0.01 0.14 0.31 -0.39 -0.01 -0.00 0.04 -0.05 0.09 -0.02 0.00 0.00 0.02 0.05 0.03 0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.05 -0.01 0.32 0.05 -0.07 -0.11 0.15 0.64 -0.37 0.37 -0.41 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.18 -0.16 0.85 0.13 0.35 -0.04 -0.00 0.00 0.00 -0.04 -0.04 0.22 0.01 -0.09 -0.05 0.00 0.00 -0.00 -0.03 -0.05 0.03 0.01 -0.01 -0.06 0.05 0.01 0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.04 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.04 -0.22 -0.03 -0.09 0.01 0.00 -0.00 -0.00 -0.15 -0.14 0.85 0.03 -0.36 -0.19 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 0.00 0.02 -0.02 -0.00 -0.01 0.03 0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 0.10 0.01 0.03 -0.00 0.03 -0.04 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.24 0.41 -0.24 -0.06 0.11 0.60 -0.51 -0.08 -0.23 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.02 -0.09 -0.00 0.00 -0.02 -0.14 0.17 0.67 0.41 -0.39 0.42 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.06 -0.07 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.03 -0.00 0.00 0.00 -0.00 -0.07 -0.08 0.39 -0.06 0.80 0.40 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.09 -0.07 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.08 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.00 0.07 0.06 -0.36 0.31 0.86 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 0.00 -0.00 -0.03 -0.06 0.03 -0.00 0.01 0.05 -0.03 -0.00 -0.02 0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.00 -0.03 -0.00 -0.09 0.00 0.00 -0.00 0.00 -0.03 -0.01 0.00 -0.00 -0.00 -0.12 -0.20 0.10 -0.08 0.14 0.71 0.52 0.08 0.22 -0.22 -0.18 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.06 -0.05 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.00 -0.01 -0.00 -0.02 -0.00 -0.00 0.01 -0.01 0.11 0.05 -0.00 -0.00 0.00 -0.02 -0.04 0.02 -0.02 0.04 0.20 0.17 0.03 0.07 0.73 0.60 0.10 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.03 0.03 0.08 -0.01 -0.07 -0.05 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.35 0.63 -0.36 0.00 -0.04 -0.16 0.50 0.07 0.23 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.00 0.02 0.91 0.13 -0.20 0.03 -0.05 -0.21 0.11 -0.12 0.14 -0.01 -0.08 -0.02 -0.02 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.13 0.92 0.18 0.23 -0.17 -0.09 -0.00 -0.00 0.00 0.00 0.03 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.03 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.03 0.00 -0.07 0.05 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.29 -0.06 0.73 -0.53 -0.30 0.00 0.00 0.00 0.00 0.03 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.08 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.03 0.02 0.01 0.00 -0.00 -0.00 0.12 0.97 0.17 0.00 0.00 -0.01 0.01 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.01 -0.01 0.00 0.02 -0.01 0.01 -0.01 6 6 6 6 6 6 6 6 8 6 6 8 6 1 1 8 1 1 1 6 1 1 8 1 1 1 1 6 1 1 1 298.150 1.00000 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 6 6 6 6 6 6 6 6 8 6 6 8 6 1 1 8 1 1 1 6 1 1 8 1 1 1 1 6 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 12.00000 1.00783 1.00783 15.99491 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 15.99491 1.00783 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 234.08921 1998.27721 5285.98366 6134.85859 0.99993 0.00873 -0.0085 -0.00845 0.99944 0.03251 0.00878 -0.03244 0.99944 asymmetric 1 0.04334 0.01639 0.01412 0.90315 0.34142 0.29418 666816.4 57.44 97.07 162.60 209.15 231.43 261.88 287.17 328.52 358.24 397.24 434.91 473.37 483.91 512.12 556.28 606.21 671.82 715.06 753.55 773.87 839.14 893.44 924.36 945.07 1020.35 1057.25 1080.51 1095.57 1140.11 1212.91 1270.48 1278.19 1286.80 1326.49 1357.58 1393.60 1422.55 1425.87 1442.04 1484.02 1570.82 1611.10 1615.40 1647.72 1703.86 1705.56 1731.46 1746.14 1760.10 1767.48 1790.16 1808.41 1853.46 1865.52 1912.13 1946.93 1982.02 1993.21 2026.02 2029.06 2035.67 2082.83 2095.84 2113.79 2128.21 2136.57 2148.86 2157.32 2171.46 2242.59 2371.20 2419.62 2745.31 4388.12 4408.21 4412.24 4422.36 4487.23 4497.43 4508.54 4540.35 4540.38 4552.58 4573.23 4602.33 4636.47 4645.63 0.253977 0.268014 0.268958 0.213357 -804.370810 -804.356774 -804.355829 -804.411431 168.181 56.018 117.023 0.000 0.000 0.000 0.889 2.981 42.253 0.889 2.981 32.538 166.404 50.056 42.231 1 0.594 1.981 5.263 2 0.598 1.970 4.226 3 0.607 1.939 3.216 4 0.617 1.908 2.732 5 0.622 1.890 2.540 6 0.630 1.864 2.308 7 0.638 1.840 2.137 8 0.651 1.798 1.892 9 0.662 1.764 1.738 10 0.678 1.718 1.558 11 0.694 1.669 1.404 12 0.712 1.618 1.265 13 0.717 1.603 1.229 14 0.731 1.563 1.140 15 0.755 1.499 1.013 16 0.784 1.424 0.887 17 0.824 1.323 0.746 18 0.853 1.257 0.666 19 0.879 1.197 0.601 20 0.893 1.166 0.570 21 0.940 1.068 0.479 0.729203e-98 -98.137152 -225.969143 0.483100e+19 18.684037 43.021586 0.119089e+05 4.075873 9.385044 0.100000e+01 0.000000 0.000000 0.140775e+09 8.148526 18.762674 0.288163e+07 6.459639 14.873868 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2657 0.2089 4.0709 4.0849 -94.2776 -83.8548 -109.4466 9.7740 -3.8419 5.9831 1.5820 12.0049 -13.5869 9.7740 -3.8419 5.9831 3.1238 -10.4587 13.5255 4.6018 30.1983 -2.6045 6.0559 -1.0997 4.9886 -1.1503 -3273.9257 -1113.3765 -518.6823 170.3193 32.4642 52.8529 19.3713 -26.9410 14.6636 -634.9812 -687.2908 -298.6607 20.0016 -24.8668 16.2948 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -804.6247873 2.899E-9 4.026E-6 0.253977 0.2680136 -0.0108736,10.0473805,-10.0365069,5.8614263,-5.7588825,-1.9830057 C01 [X(C13H14O4)] 0.2332959 0.5283035 1.4997855 0.1900458 -0.1794068 -0.0962896 0.0000436 0.1371647 -0.0318214 -0.1252207 0.0370228 -0.1210985 -0.2940474 -0.0189202 0.0078859 -0.3987256 -0.1776395 0.1317869 0.056587 0.0092415 -0.2300011 1.6713648 0.841776 -0.5657643 0.543744 0.4032669 -0.1917912 -0.5407316 -0.3084084 0.377701 -0.4931433 -0.2562399 0.0979617 0.218913 -0.1027549 -0.0720551 0.0634371 0.0733026 -0.2727323 0.1630299 0.0514769 -0.1274134 -0.2194528 0.323073 0.0157886 -0.1643499 0.0045125 -0.0485718 -0.0589573 0.1718418 -0.0746518 0.2529226 -0.3882155 -0.0276831 -0.0992683 -0.0509871 -0.0761134 -0.024133 0.0077233 0.0423067 0.022429 0.0501574 0.0225562 0.0127431 -0.0690129 0.0519704 0.5851951 0.1712551 0.0204427 0.1551973 0.5817546 -0.2826692 -0.0341768 -0.4148539 0.1895495 -0.7393189 -0.0082792 0.0132334 0.0610596 -1.3416483 0.0161044 0.0950114 0.1970911 -0.6939328 -0.0609208 0.0869974 -0.0761169 0.0881004 0.081279 0.0088575 0.0091176 0.1045357 0.0268641 0.8762968 -0.2038866 0.073483 -0.2700873 1.1641843 -0.0283292 0.0953798 -0.1324712 1.1675053 -0.5013605 -0.1410692 0.0983014 -0.0769691 -1.5475923 0.698343 -0.0346565 0.1635851 -1.129409 0.4099455 0.1940254 -0.3196272 0.1282817 1.8431801 -0.7992267 0.035512 -0.3142502 1.7763103 0.1023112 -0.0388288 0.0214289 -0.0200129 -0.0823933 0.0262901 0.0154538 0.0245973 0.1540125 0.0062641 0.0734331 0.0523364 0.0565444 0.0764016 -0.0117916 0.0577916 -0.0209917 0.1698491 -1.7799952 -0.8204542 0.5180724 -0.7514711 -1.1843647 0.3106021 0.5414563 0.3490843 -0.5686927 0.1188699 0.0032442 0.025925 -0.0293052 -0.023831 0.0277924 0.0233251 0.0235593 0.1858805 -0.0165366 0.068166 0.0438262 0.0700154 0.0618581 -0.0119392 0.0206123 -0.0496967 -0.0655775 0.0363831 -0.0685739 0.0168496 -0.0022951 -0.0649198 0.0337225 0.0145185 0.0946431 0.0776416 -0.0396812 0.071205 -0.0231147 -0.0235914 -0.0246767 0.0632802 -0.0247341 0.0214293 0.0441074 -0.045054 -0.0421996 0.0630521 -0.0433639 0.0942871 -0.0343125 0.0649122 0.0280168 -0.0825338 0.037872 0.03808 0.0002667 -0.0278551 -0.1046149 -0.0030605 0.0019903 -0.0573415 0.0990336 -0.4417512 -0.0834374 0.1979945 -0.0025798 -0.8043073 0.3071553 0.0046862 0.4091387 -1.4694735 0.0452981 -0.0421388 0.0669255 -0.0071629 0.0245584 0.045741 0.0452132 0.1001827 0.028004 0.0853475 0.0237947 -0.0256476 0.0337498 0.0372287 -0.0599557 0.0066223 -0.0976108 -0.0688897 -0.1082981 0.0045497 -0.0509461 -0.0436337 0.0370412 -0.0280157 -0.0503052 -0.0211707 0.0916556 -0.0988988 -0.1000105 0.0344647 -0.025109 -0.0270763 0.0280872 -0.0467886 0.0166694 0.0508811 0.3939378 0.13345 -0.018747 0.5054915 0.9988493 -0.2118629 -0.0467914 -0.094234 0.3925994 -0.1080271 -0.05424 0.0784853 -0.0140647 0.0500569 0.0095326 0.077122 0.0240843 0.0857895 0.0901001 0.0380125 0.0342184 -0.0937262 -0.055479 0.002741 0.0043552 -0.1099572 -0.1113797 -0.0021385 0.0786539 -0.129142 -0.0870866 -0.0348279 0.046133 -0.0788239 0.0602899 -0.0309492 213.2023685|3.5428248|211.911612|-26.3995294|-15.2594161|139.821054 -0.000000902 0.000000175 -0.000003806 0.000002436 0.000002733 -0.000001240 0.000001367 0.000002629 0.000000982 -0.000002171 -0.000000433 0.000000553 -0.000004479 0.000000218 0.000000156 0.000003815 -0.000003177 -0.000006966 0.000000129 0.000001971 0.000002198 0.000010071 -0.000005134 -0.000001126 -0.000002148 0.000003571 0.000006753 -0.000002953 -0.000001862 -0.000004956 0.000007655 -0.000012178 -0.000014364 -0.000002744 -0.000003641 0.000003605 0.000000699 0.000010622 -0.000004225 0.000002177 -0.000000103 -0.000006859 0.000000017 0.000001191 -0.000004476 -0.000001881 0.000002392 -0.000002144 0.000000989 0.000001144 0.000004097 -0.000003503 -0.000004326 0.000002927 -0.000000340 -0.000002388 0.000004982 -0.000003922 0.000000911 0.000000545 -0.000001730 -0.000003788 -0.000002726 0.000002336 -0.000000751 -0.000006145 -0.000002260 0.000001634 0.000004513 -0.000000068 0.000000198 0.000005258 -0.000001330 -0.000003798 0.000004927 -0.000000436 -0.000000804 0.000003122 0.000000989 -0.000002463 -0.000004411 -0.000000028 0.000004302 0.000005253 -0.000000417 0.000004691 0.000004355 -0.000001116 0.000001468 0.000004890 -0.000000251 0.000004996 0.000004329 220.13670000000008 AuxInfo=1/0/N:20,28,1,2,4,10,7,6,5,3,11,13,8,23,16,12,9/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,14.1/rA:31C3C3C3C3C3C3CCOCCOC3HHOHHHCHHO1HHHHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s6;s9s10;s11;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;