Gaussian 09 GINC-KIMIK2072 CBGUSER 000233913 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.4809999999999 0 1 AuxInfo=1/0/N:15,16,11,12,17,9,10,13,14,18,19,1,2,3,8,4,5,7,6/E:(1,2)(3,4)(6,7)(8,9)(12,13,14)(16,17)/CRV:1.3,2.3,8.3,9.3,16.1,17.1/rA:31ClClClO1O1OONCCCCC3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s4s8s9;s5s8s10;s11;s12s15;s6s8;s6s7;s1s2s3s18;s9;s10;s11;s11;s12;s12;s15;s16;s17;s17;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30349.inp" -scrdir="/scratch/" chk=000233913.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233913 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 35 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 15 15 16 17 17 18 18 19 19 19 13 14 17 18 18 31 13 14 17 10 11 13 20 12 14 21 15 22 23 16 24 25 16 26 27 28 29 19 30 1.7567 1.7512 1.7457 1.1999 1.2121 1.4275 1.4336 1.3767 1.0162 1.4469 1.4265 1.4779 1.5535 1.5371 1.5317 1.117 1.5371 1.5316 1.1214 1.4979 1.1148 1.1094 1.4981 1.1107 1.1151 1.3364 1.0873 1.0886 1.1177 1.1108 1.5582 1.1167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 13 13 14 10 10 10 11 11 13 9 9 9 12 12 14 9 9 9 15 15 22 10 10 10 16 16 24 4 4 8 5 5 8 11 11 16 12 12 15 6 6 6 8 8 28 6 6 6 7 7 19 1 1 1 2 2 3 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 31 14 17 17 11 13 20 13 20 20 12 14 21 14 21 21 15 22 23 22 23 23 16 24 25 24 25 25 8 9 9 8 10 10 16 26 26 15 27 27 8 28 29 28 29 29 7 19 30 19 30 30 2 3 18 3 18 18 119.9616 114.7464 111.9319 122.5583 125.0616 114.0398 105.4205 109.7677 109.3189 108.7511 109.4443 116.378 104.6458 108.3441 111.8117 107.9064 107.382 110.407 110.6303 109.6333 108.914 111.5341 105.6253 113.8167 108.9269 110.5054 110.4073 108.3568 104.4151 123.0945 129.4759 107.3961 123.725 128.1603 108.0834 120.8563 116.2862 122.8556 122.1004 115.4485 122.4359 109.8566 101.7453 111.4028 109.246 110.5757 113.6681 113.797 104.8805 106.4294 112.8923 106.6752 112.0934 108.5316 108.8447 110.8981 109.7803 108.9253 109.8409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 18 18 18 17 17 17 31 31 31 14 14 17 17 13 13 17 17 13 13 13 14 14 14 11 11 11 13 13 13 20 20 20 10 10 10 13 13 13 20 20 20 10 10 11 11 20 20 9 9 9 14 14 14 21 21 21 9 9 12 12 21 21 9 9 22 22 23 23 10 10 24 24 25 25 11 11 26 26 6 6 6 7 7 7 30 30 30 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 18 18 18 18 18 18 18 18 18 17 17 17 18 18 18 18 18 18 13 13 13 13 14 14 14 14 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 8 28 29 7 19 30 6 19 30 4 9 4 9 5 10 5 10 6 28 29 6 28 29 12 14 21 12 14 21 12 14 21 15 22 23 15 22 23 15 22 23 4 8 4 8 4 8 16 24 25 16 24 25 16 24 25 5 8 5 8 5 8 16 26 16 26 16 26 15 27 15 27 15 27 12 27 12 27 1 2 3 1 2 3 1 2 3 -97.3523 146.9869 25.528 0.9583 124.8121 -116.2351 68.2178 -51.1802 -174.7314 176.7405 -1.3359 -10.5871 171.3365 173.0271 -8.8604 0.5736 178.6861 -86.1129 24.7006 150.5204 85.5763 -163.6101 -37.7903 -19.4178 104.5185 -141.1537 -139.3391 -15.4028 98.925 102.8811 -133.1826 -18.8548 47.5831 -73.0552 170.8492 165.2869 44.6486 -71.447 -75.2717 164.09 47.9944 -167.2196 10.6926 69.7903 -112.2976 -49.2222 128.69 -18.9375 -142.5994 103.2449 -139.1008 97.2374 -16.9183 103.029 -20.6329 -134.7886 -166.9614 15.0352 -40.148 141.8486 78.0356 -99.9678 -39.3107 141.1751 82.3484 -97.1658 -161.4653 19.0206 31.4234 -149.9627 154.2784 -27.1077 -91.9366 86.6773 -1.0264 -179.5434 178.4551 -0.0619 -59.7143 -179.0921 60.6397 64.7154 -54.6624 -174.9307 -174.7827 65.8395 -54.4287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 186 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 55710 LenC2= 10016 LenP2D= 31400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.63D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00342 0.00366 0.00584 0.00728 0.01029 0.01200 0.01439 0.01452 0.01792 0.01870 0.02109 0.02956 0.03074 0.03542 0.04073 0.04471 0.04520 0.05170 0.05519 0.05893 0.05957 0.06133 0.06664 0.07238 0.07343 0.07789 0.08392 0.08801 0.08866 0.09053 0.09178 0.09472 0.10145 0.10985 0.11767 0.12431 0.15231 0.15895 0.15987 0.16523 0.20032 0.20676 0.21035 0.21318 0.21582 0.22329 0.23223 0.23713 0.24316 0.24837 0.25187 0.25977 0.26259 0.26927 0.27793 0.28159 0.28559 0.29032 0.29966 0.30275 0.30793 0.31235 0.31530 0.31846 0.31892 0.32017 0.32077 0.32197 0.32519 0.32566 0.32667 0.33213 0.34361 0.35034 0.35307 0.37683 0.38489 0.39629 0.40819 0.45681 0.51343 0.55258 0.63253 0.89114 1.01455 1.37477 RFO step: Lambda=-5.27042994D-08. 1 2 3 0.00163672 0.00000157 0.00000000 0.00000070 0.00000012 0.00000012 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.51995 3.51068 3.51038 2.36034 2.38717 2.76075 2.80182 2.66335 1.92753 2.71049 2.65331 2.78195 2.94376 2.95617 2.89367 2.08841 2.95724 2.88480 2.08760 2.86920 2.09712 2.08310 2.86885 2.08302 2.09789 2.56885 2.07113 2.07108 2.08213 2.08587 2.96182 2.09122 2.02555 1.95662 1.96360 2.13825 2.17825 1.99494 1.83785 1.92302 1.94468 1.87700 1.88404 1.99194 1.83464 1.92857 1.94177 1.87607 1.88910 1.92576 1.90015 1.90874 1.91002 1.95939 1.85784 1.91867 1.90908 1.90048 1.96060 1.91361 1.85978 2.15887 2.24018 1.88413 2.17691 2.20174 1.90425 2.08108 2.07982 2.12208 2.08042 2.08014 2.12251 1.91544 1.88031 1.94012 1.85470 1.91451 1.95648 1.99503 1.82431 1.92070 1.99040 1.86394 1.86588 1.90295 1.91235 1.94170 1.89356 1.89020 1.92223 -2.00001 2.27094 0.12101 0.55890 2.74697 -1.53820 0.78357 -1.31410 2.91207 -3.14003 -0.00223 -0.07898 3.05882 3.13368 0.01628 0.07480 -3.04259 -1.84930 0.17916 2.29758 1.20165 -3.05307 -0.93465 0.02853 2.16085 -2.08803 -2.11152 0.02080 2.05510 2.14424 -2.00662 0.02768 0.72453 -1.37187 2.88797 2.80534 0.70895 -1.31440 -1.41641 2.77038 0.74704 3.12537 -0.01220 0.95334 -2.18423 -1.10386 2.04176 -0.76542 -2.92587 1.33128 -2.83786 1.28487 -0.74116 1.37996 -0.78050 -2.80653 -3.13991 -0.02295 -0.97539 2.14157 1.08212 -2.08411 -0.78432 2.37882 1.30612 -1.81392 -2.91824 0.24490 0.79013 -2.36785 2.92026 -0.23772 -1.29858 1.82662 0.00453 -3.12026 3.12403 -0.00076 -1.12679 3.06531 0.99717 1.06419 -1.02690 -3.09504 3.12009 1.02901 -1.03913 -0.00003 0.00005 0.00000 0.00002 -0.00001 0.00001 -0.00004 0.00005 -0.00003 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00004 0.00002 0.00005 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00006 0.00003 0.00003 0.00004 0.00004 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00022 0.00012 -0.00008 0.00002 -0.00005 0.00002 0.00015 0.00007 -0.00010 -0.00003 0.00003 -0.00001 0.00002 -0.00006 -0.00002 0.00000 -0.00019 0.00009 0.00005 0.00004 0.00002 -0.00001 0.00007 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00014 -0.00003 -0.00029 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0.00088 0.00096 -0.00010 -0.00024 -0.00007 -0.00021 -0.00007 -0.00020 0.00001 0.00002 0.00018 0.00019 0.00000 0.00001 -0.00021 -0.00023 -0.00007 -0.00009 0.00033 0.00037 0.00043 0.00015 0.00018 0.00024 0.00019 0.00023 0.00029 -0.00005 0.00009 0.00002 0.00001 0.00001 0.00006 -0.00004 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00005 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00002 -0.00003 -0.00008 0.00001 0.00001 -0.00003 -0.00005 0.00000 0.00007 -0.00010 0.00002 0.00008 0.00006 0.00000 -0.00006 0.00001 0.00001 -0.00003 -0.00007 -0.00004 0.00000 0.00005 0.00003 0.00002 0.00007 0.00002 -0.00005 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00004 0.00010 -0.00001 0.00000 0.00001 -0.00005 -0.00002 -0.00008 0.00013 -0.00007 0.00010 -0.00005 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00003 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0.00000 -0.00032 -0.00017 0.00003 -0.00003 -0.00003 -0.00016 0.00002 0.00012 0.00000 -0.00003 0.00007 0.00017 -0.00001 -0.00021 0.00026 0.00005 -0.00028 -0.00016 0.00003 0.00005 0.00006 -0.00002 0.00005 0.00017 0.00012 0.00000 -0.00006 -0.00017 -0.00007 0.00000 -0.00003 0.00003 0.00006 -0.00003 -0.00003 -0.00004 0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00017 0.00020 -0.00007 0.00001 0.00000 0.00003 -0.00021 -0.00014 0.00021 0.00008 -0.00003 0.00013 0.00003 0.00009 0.00001 -0.00003 -0.00008 -0.00003 -0.00119 -0.00122 -0.00135 0.00248 0.00234 0.00252 -0.00134 -0.00104 -0.00123 0.00011 0.00002 -0.00025 -0.00034 -0.00047 -0.00068 -0.00010 -0.00030 -0.00076 -0.00061 -0.00056 -0.00117 -0.00102 -0.00097 -0.00148 -0.00107 -0.00151 -0.00139 -0.00098 -0.00141 -0.00154 -0.00113 -0.00157 0.00114 0.00115 0.00105 0.00105 0.00106 0.00096 0.00112 0.00113 0.00103 0.00052 0.00062 0.00071 0.00081 0.00071 0.00080 0.00102 0.00091 0.00092 0.00074 0.00062 0.00064 0.00090 0.00079 0.00080 0.00081 0.00103 0.00116 0.00137 0.00120 0.00141 -0.00027 -0.00040 -0.00029 -0.00042 -0.00020 -0.00034 -0.00016 -0.00014 0.00006 0.00008 -0.00017 -0.00015 -0.00019 -0.00020 -0.00005 -0.00007 0.00042 0.00043 0.00053 0.00010 0.00011 0.00021 0.00020 0.00020 0.00030 3.51969 3.51089 3.51032 2.36038 2.38712 2.76083 2.80193 2.66346 1.92744 2.71045 2.65336 2.78193 2.94382 2.95612 2.89364 2.08839 2.95706 2.88490 2.08763 2.86923 2.09714 2.08310 2.86894 2.08301 2.09788 2.56887 2.07114 2.07109 2.08213 2.08587 2.96164 2.09122 2.02523 1.95645 1.96363 2.13822 2.17823 1.99477 1.83787 1.92314 1.94467 1.87697 1.88411 1.99210 1.83463 1.92836 1.94203 1.87612 1.88882 1.92560 1.90018 1.90879 1.91008 1.95938 1.85789 1.91884 1.90919 1.90049 1.96054 1.91344 1.85972 2.15888 2.24015 1.88415 2.17697 2.20172 1.90422 2.08104 2.07984 2.12211 2.08040 2.08017 2.12250 1.91527 1.88050 1.94005 1.85471 1.91451 1.95651 1.99482 1.82417 1.92090 1.99048 1.86391 1.86601 1.90298 1.91245 1.94172 1.89352 1.89012 1.92220 -2.00119 2.26972 0.11966 0.56139 2.74931 -1.53568 0.78224 -1.31514 2.91084 -3.13992 -0.00221 -0.07923 3.05848 3.13321 0.01561 0.07471 -3.04290 -1.85006 0.17855 2.29702 1.20048 -3.05409 -0.93562 0.02704 2.15978 -2.08954 -2.11291 0.01983 2.05369 2.14269 -2.00775 0.02611 0.72567 -1.37072 2.88902 2.80639 0.71000 -1.31344 -1.41529 2.77151 0.74807 3.12589 -0.01158 0.95405 -2.18342 -1.10316 2.04256 -0.76439 -2.92496 1.33220 -2.83712 1.28550 -0.74052 1.38086 -0.77971 -2.80573 -3.13909 -0.02192 -0.97423 2.14294 1.08332 -2.08269 -0.78459 2.37842 1.30583 -1.81435 -2.91845 0.24457 0.78997 -2.36799 2.92032 -0.23764 -1.29875 1.82647 0.00435 -3.12046 3.12398 -0.00082 -1.12637 3.06573 0.99769 1.06429 -1.02679 -3.09483 3.12029 1.02921 -1.03883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000015 0.007869 0.001637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.141591e-08 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 1 2 3 4 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 15 15 16 17 17 18 18 19 19 19 13 14 17 18 18 31 13 14 17 10 11 13 20 12 14 21 15 22 23 16 24 25 16 26 27 28 29 19 30 1.8627 1.8578 1.8576 1.249 1.2632 1.4609 1.4827 1.4094 1.02 1.4343 1.4041 1.4721 1.5578 1.5643 1.5313 1.1051 1.5649 1.5266 1.1047 1.5183 1.1097 1.1023 1.5181 1.1023 1.1102 1.3594 1.096 1.096 1.1018 1.1038 1.5673 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 18 13 13 14 10 10 10 11 11 13 9 9 9 12 12 14 9 9 9 15 15 22 10 10 10 16 16 24 4 4 8 5 5 8 11 11 16 12 12 15 6 6 6 8 8 28 6 6 6 7 7 19 1 1 1 2 2 3 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 31 14 17 17 11 13 20 13 20 20 12 14 21 14 21 21 15 22 23 22 23 23 16 24 25 24 25 25 8 9 9 8 10 10 16 26 26 15 27 27 8 28 29 28 29 29 7 19 30 19 30 30 2 3 18 3 18 18 116.0554 112.1061 112.5062 122.5127 124.8047 114.3014 105.3012 110.1811 111.4217 107.544 107.9474 114.1296 105.1173 110.4992 111.2553 107.4911 108.2374 110.3377 108.8705 109.3627 109.4362 112.2649 106.4466 109.9318 109.3821 108.8898 112.3342 109.6417 106.5577 123.6943 128.3528 107.9525 124.7277 126.1505 109.1057 119.237 119.165 121.5862 119.1993 119.1831 121.6107 109.7464 107.7335 111.1605 106.2664 109.6934 112.0981 114.3069 104.5253 110.0478 114.0418 106.7959 106.907 109.0311 109.5697 111.2513 108.4928 108.3004 110.1358 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 18 18 18 17 17 17 31 31 31 14 14 17 17 13 13 17 17 13 13 13 14 14 14 11 11 11 13 13 13 20 20 20 10 10 10 13 13 13 20 20 20 10 10 11 11 20 20 9 9 9 14 14 14 21 21 21 9 9 12 12 21 21 9 9 22 22 23 23 10 10 24 24 25 25 11 11 26 26 6 6 6 7 7 7 30 30 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 18 18 18 18 18 18 18 18 17 17 17 18 18 18 18 18 18 13 13 13 13 14 14 14 14 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 8 28 29 7 19 30 6 19 30 4 9 4 9 5 10 5 10 6 28 29 6 28 29 12 14 21 12 14 21 12 14 21 15 22 23 15 22 23 15 22 23 4 8 4 8 4 8 16 24 25 16 24 25 16 24 25 5 8 5 8 5 8 16 26 16 26 16 26 15 27 15 27 15 27 12 27 12 27 1 2 3 1 2 3 1 2 -114.5919 130.1155 6.9335 32.0228 157.3898 -88.1322 44.8955 -75.2922 166.8496 -179.9105 -0.1278 -4.525 175.2576 179.5465 0.9329 4.2859 -174.3277 -105.9571 10.2652 131.6418 68.8495 -174.9282 -53.5516 1.6345 123.8077 -119.6353 -120.9814 1.1919 117.7488 122.8558 -114.9709 1.586 41.5122 -78.6023 165.4687 160.7341 40.6196 -75.3094 -81.1543 158.7313 42.8022 179.0704 -0.699 54.6221 -125.1473 -63.2466 116.984 -43.8551 -167.6402 76.2766 -162.5972 73.6178 -42.4655 79.0659 -44.7191 -160.8024 -179.9035 -1.3147 -55.8859 122.7029 62.0007 -119.4105 -44.9385 136.2965 74.835 -103.9301 -167.203 14.0319 45.2714 -135.6677 167.3185 -13.6206 -74.4033 104.6576 0.2597 -178.7775 178.9939 -0.0434 -64.5606 175.6291 57.1334 60.9736 -58.8368 -177.3325 178.7681 58.9577 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.4809999999999 AuxInfo=1/0/N:15,16,11,12,17,9,10,13,14,18,19,1,2,3,8,4,5,7,6/E:(1,2)(3,4)(6,7)(8,9)(12,13,14)(16,17)/CRV:1.3,2.3,8.3,9.3,16.1,17.1/rA:31ClClClO1O1OONCCCCC3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s4s8s9;s5s8s10;s11;s12s15;s6s8;s6s7;s1s2s3s18;s9;s10;s11;s11;s12;s12;s15;s16;s17;s17;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.847474 0.000000 2.848588 2.860643 0.000000 4.651415 6.928829 5.343831 0.000000 2.924724 4.576601 5.262103 4.607090 0.000000 2.972753 3.933880 2.954620 3.511561 3.482141 0.000000 3.150255 3.001162 3.958483 5.403413 2.757503 2.354423 0.000000 3.191910 5.317948 4.691859 2.330070 2.328952 2.377999 3.405839 0.000000 3.939539 6.694734 5.812124 2.474352 3.620078 4.414033 5.509399 2.400983 0.000000 3.603828 6.200857 6.021119 3.624434 2.471667 4.505315 4.892319 2.395220 1.553475 0.000000 3.754288 6.574208 5.410399 3.144892 4.479225 4.837152 6.078084 3.412449 1.537082 2.592559 0.000000 3.557639 6.092868 6.265816 4.912265 2.999572 5.377878 5.428572 3.660375 2.626339 1.537076 2.900827 0.000000 3.824502 6.281538 5.118661 1.199875 3.531719 3.253173 4.754077 1.446926 1.531651 2.454505 2.503255 3.761639 0.000000 2.889470 5.114931 5.147186 3.515692 1.212100 3.265680 3.403308 1.426490 2.441789 1.531618 3.434872 2.541241 2.381241 0.000000 4.294751 7.075836 6.314613 4.583076 4.952306 6.016320 6.874989 4.510158 2.492365 2.923144 1.497882 2.481485 3.817082 4.090390 0.000000 4.216053 6.875832 6.669559 5.240672 4.399808 6.218874 6.615374 4.589239 2.868506 2.542922 2.466341 1.498062 4.256004 3.767800 1.336367 0.000000 3.603104 4.986553 4.315418 2.914686 2.955330 1.427468 2.702203 1.477866 3.818163 3.830415 4.671389 4.996516 2.565001 2.577025 5.858059 5.972272 0.000000 2.732527 2.695316 2.705903 4.853154 3.439764 1.433628 1.376692 3.303776 5.306774 5.054476 5.631831 5.627662 4.398854 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0.000000 3.125362 4.072167 3.005728 3.796635 3.263220 0.000000 3.230422 3.137345 4.113050 5.626636 2.674065 2.430011 0.000000 4.240242 6.003712 5.223070 2.367519 2.363898 2.398910 3.514145 0.000000 5.538006 7.952972 6.929307 2.505681 3.679920 4.545206 5.707007 2.399169 0.000000 4.735627 7.173669 6.707362 3.680268 2.490253 4.388813 4.929937 2.388508 1.557771 0.000000 5.845694 8.530307 7.130844 3.115969 4.804051 5.259956 6.729562 3.570146 1.564340 2.622888 0.000000 4.334333 7.122671 6.691638 4.777621 3.091799 4.977128 5.466465 3.535291 2.620818 1.564903 2.841581 0.000000 5.218188 7.241589 6.017894 1.249041 3.567723 3.428906 4.928433 1.434327 1.531265 2.455684 2.557672 3.627822 0.000000 3.864867 5.898461 5.647833 3.543891 1.263233 3.119768 3.435759 1.404072 2.448968 1.526572 3.647075 2.551752 2.360188 0.000000 6.221305 9.103635 7.971941 4.590767 5.224767 6.301905 7.451420 4.620932 2.530499 2.912961 1.518313 2.483182 3.862602 4.257391 0.000000 5.597426 8.504158 7.786352 5.230258 4.564747 6.190726 6.939422 4.608726 2.919961 2.524565 2.483817 1.518133 4.253544 3.857965 1.359377 0.000000 4.210904 5.254383 4.453771 2.926876 2.970064 1.460926 2.797876 1.472144 3.813709 3.813359 4.851408 4.824341 2.548401 2.549163 5.992106 5.981981 0.000000 2.835917 2.781436 2.812788 5.209318 3.387167 1.482662 1.409386 3.469840 5.690507 5.197073 6.485569 5.644840 4.720820 3.774675 7.355290 7.015472 2.497084 0.000000 1.862676 1.857769 1.857611 6.067451 4.051556 2.412564 2.498554 4.415239 6.297634 5.715541 6.794976 5.741330 5.532436 4.494787 7.490099 7.054775 3.746812 1.567328 0.000000 6.572744 8.890018 7.944392 2.853665 4.341041 5.406610 6.436291 3.102132 1.105140 2.199049 2.170428 3.372401 2.146864 3.162420 2.925274 3.428937 4.463850 6.535732 7.274797 0.000000 5.562631 7.849935 7.663729 4.369828 2.826250 5.226115 5.412899 3.108988 2.202798 1.104709 3.355937 2.169905 3.192470 2.146240 3.395320 2.899346 4.484360 5.907337 6.529089 2.326072 0.000000 5.161971 7.855259 6.227427 3.103008 4.770594 4.693962 6.377051 3.485120 2.191272 3.017450 1.109749 2.997558 2.650514 3.694469 2.158280 2.891907 4.568003 5.937621 6.078851 3.060512 3.966049 0.000000 6.798764 9.391169 7.780395 3.073937 5.726733 5.890260 7.534415 4.194394 2.192199 3.544750 1.102328 3.921706 2.925260 4.510329 2.188305 3.401093 5.376623 7.218257 7.606630 2.388463 4.149917 1.771823 0.000000 4.380302 7.034405 7.058442 5.698704 3.013835 5.440316 5.452534 4.143425 3.547189 2.192914 3.922801 1.102285 4.492761 2.905476 3.401379 2.188969 5.333952 5.846923 5.885746 4.174726 2.398831 4.090802 4.986311 0.000000 3.442620 6.363099 5.732937 4.699364 3.117796 4.374955 5.077281 3.435720 2.995875 2.192316 2.989189 1.110154 3.643094 2.657407 2.891270 2.161063 4.525761 5.035668 4.919356 3.959845 3.065092 2.719752 4.083174 1.773398 0.000000 7.214647 10.134140 8.888733 5.325214 6.311012 7.320546 8.543059 5.643506 3.440495 3.959746 2.264591 3.500372 4.754918 5.337397 1.095997 2.147055 7.003076 8.413172 8.509334 3.617369 4.316751 2.891014 2.482649 4.321036 3.899270 0.000000 6.200805 9.122964 8.580033 6.319971 5.282603 7.143320 7.706369 5.624822 3.968758 3.432371 3.500988 2.264608 5.334833 4.743952 2.147287 1.095971 6.986883 7.859453 7.792856 4.357316 3.587643 3.897968 4.320772 2.483278 2.898114 2.507887 0.000000 5.071111 6.021109 4.800032 2.435531 4.009052 2.080597 3.771012 2.071203 4.047041 4.433582 4.974431 5.518314 2.564209 3.397773 6.288817 6.502587 1.101816 3.266266 4.473703 4.586307 5.112188 4.686679 5.284871 6.160088 5.223558 7.218062 7.559234 0.000000 4.612222 5.206734 4.988955 3.768277 2.896810 2.125293 2.357443 2.116774 4.456502 4.226139 5.677492 5.323248 3.324431 2.825659 6.720887 6.581359 1.103792 2.532752 4.004853 4.965829 4.680352 5.511403 6.228804 5.654350 5.147002 7.754723 7.530433 1.829588 0.000000 3.792855 2.901594 2.946942 5.726325 4.360518 2.132562 2.027896 4.236864 6.549172 6.174341 7.367176 6.716434 5.425905 4.724043 8.334500 8.066887 2.997146 1.106626 2.165631 7.337950 6.854445 6.804695 8.014586 6.937434 6.113242 9.378820 8.936621 3.510073 2.878488 0.000000 2.957432 3.692734 4.524724 5.307190 1.688389 2.585870 1.020006 3.015377 4.985842 4.044135 6.031021 4.539474 4.430372 2.601732 6.628721 6.033266 2.750683 2.027011 2.858062 5.714060 4.485830 5.765582 6.900463 4.466538 4.245818 7.724635 6.764451 3.835956 2.430141 2.903463 0.000000 0.5140908 0.1670334 0.1575063 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 227 227 227 227 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 55710 LenC2= 9702 LenP2D= 30193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.66D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 225 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2160.54435258801 -2159.80873227053 0.735620317474 -2160.72336151148 -0.914629240943 -2160.86255609212 -0.139194580641 -2160.90636033507 -0.043804242950 -2160.92648244274 -0.020122107672 -2160.92768313248 -0.001200689741 -2160.92786540855 -0.000182276070 -2160.92788459187 -0.000019183315 -2160.92818636208 -0.000301770209 -2160.92818690044 -0.000000538367 -2160.92818715988 -0.000000259442 -2160.92818781167 -0.000000651789 -2160.92818789634 -0.000000084669 -2160.92818789975 -0.000000003404 -2160.92818790005 -0.000000000303 -2160.92818790006 -0.000000000014 -2160.92818790009 -0.000000000031 -2160.92818790 18 2.154822723063e+03 -9.262906629858e+03 2.868495397948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191400 IEndB= 191400 NGot= 402653184 MDV= 402535307 LenX= 402535307 LenY= 402478222 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32138996e+00 2.91785832e-01 -5.51767792e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.043555079 -0.011028498 -0.022609986 -0.039557238 -0.006361300 -0.037041473 -0.006351906 -0.036862883 0.040145440 0.005633358 -0.010653957 0.073999012 -0.046426857 0.023773595 -0.050558241 0.001959045 -0.011801997 0.023190651 -0.003564854 0.021853353 -0.025825596 0.007605652 0.002913749 -0.005058251 0.005542330 0.010323618 0.004279486 -0.000495619 0.006465052 0.004063098 -0.003763203 -0.009972872 0.009592687 -0.005333568 0.004496637 -0.015592899 -0.007834587 0.020764644 -0.069537085 0.044920321 -0.005186714 0.060158339 0.006795348 -0.011311862 0.013658750 0.003259099 0.006054084 -0.017803775 0.009612658 0.003986214 0.008902378 -0.009512923 -0.003057894 0.005316284 -0.015882210 0.023632490 0.015252537 -0.007220653 -0.004329566 0.000065366 -0.006250004 -0.005917513 0.002443063 0.001748623 0.002734132 0.000993840 -0.001344784 0.001976371 -0.002518637 -0.001153703 -0.003261127 0.001870189 0.001933707 0.002825021 0.001529362 0.004355641 -0.004990827 -0.003720210 0.003882094 -0.004820604 -0.003048425 0.005901453 0.005309075 -0.012614629 0.005171912 -0.002213179 0.002458981 0.003914045 -0.007658516 -0.008067405 -0.001098256 0.002321275 0.006077150 0.073999012 0.019643355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2160.96868255740 -2160.96868828398 -0.000005726581 -2160.96868816097 0.000000123013 -2160.96868835900 -0.000000198030 -2160.96868837902 -0.000000020020 -2160.96868838236 -0.000000003341 -2160.96868838270 -0.000000000345 -2160.96868838275 -0.000000000045 -2160.96868838 8 2.153556460844e+03 -9.007797393794e+03 2.741880064973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191400 IEndB= 191400 NGot= 402653184 MDV= 402535307 LenX= 402535307 LenY= 402478222 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 /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74387 1.22397 0.97485 1.01103 1.09393 0.91021 1.79239 1.80112 1.79312 0.22824 0.22735 0.22819 0.78998 0.90357 0.79979 0.72539 0.91744 0.74997 0.74387 1.22396 0.97488 1.01109 1.09582 0.90682 1.78597 1.80256 1.79804 0.22895 0.22712 0.22770 0.70651 0.92342 0.86345 0.60098 0.92167 0.84135 0.74387 1.22397 0.97481 1.01132 1.09506 0.90664 1.80269 1.79092 1.79296 0.22712 0.22842 0.22818 0.92520 0.77111 0.79779 0.92275 0.71026 0.72957 1.13254 0.85912 0.97938 0.85389 1.29268 1.02544 1.05404 0.42737 0.35828 0.20756 1.13246 0.85924 0.96514 0.87300 1.14915 1.04450 1.20255 0.30375 0.37070 0.36934 1.13241 0.85932 0.94603 0.91053 1.03512 1.12204 1.25214 0.22866 0.34976 0.40806 1.13229 0.85948 0.94312 0.89863 1.18421 1.11756 1.16008 0.37984 0.37909 0.34168 1.15929 0.83088 0.83734 0.68305 0.98843 1.10182 0.98241 0.10732 0.40777 0.07432 1.17430 0.81402 0.72271 0.61703 0.89841 0.89348 0.84419 0.12565 0.12466 0.04123 1.17430 0.81402 0.72386 0.61304 0.85244 0.90326 0.88164 0.06132 0.17781 0.05459 1.17427 0.81422 0.72538 0.66556 0.91609 0.84658 0.90997 0.18556 0.10505 0.14182 1.17427 0.81422 0.72534 0.66763 0.89956 0.87262 0.90013 0.12511 0.13994 0.16823 1.17462 0.81394 0.79996 0.26051 0.85481 0.71891 0.88506 0.09490 0.16055 0.05817 1.17460 0.81395 0.79993 0.25991 0.90847 0.72166 0.83343 0.03583 0.15081 0.06124 1.17445 0.81417 0.75437 0.49970 0.89363 0.79377 0.89325 0.15142 0.22550 -0.01270 1.17445 0.81416 0.75443 0.49938 0.85198 0.78669 0.94220 0.06173 0.19711 0.10353 1.17439 0.81426 0.75007 0.64121 0.75426 0.87281 0.95247 0.02248 0.12590 0.17935 1.17462 0.81405 0.76463 0.44768 0.83497 0.79427 0.83491 0.11308 0.02325 0.10504 1.17496 0.81351 0.72512 0.97696 0.75436 0.83348 0.77195 0.18756 0.17734 0.19471 0.51068 0.19979 0.51063 0.19932 0.50726 0.25709 0.51285 0.24167 0.51264 0.24010 0.50691 0.25847 0.51430 0.25464 0.51425 0.25408 0.50791 0.23169 0.50598 0.22528 0.51101 0.22052 0.44265 0.16462 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 Cl Cl Cl O O O O N C C C C C C C C C C C H H H H H H H H H H H H 0.085587 0.115840 0.117375 -0.190303 -0.269826 -0.244079 -0.395973 -0.172631 -0.255679 -0.256299 -0.484516 -0.487057 0.178577 0.240174 -0.187563 -0.185663 -0.287191 0.093495 -0.609943 0.289535 0.290051 0.235652 0.245486 0.247266 0.234620 0.231060 0.231666 0.260407 0.268739 0.268472 0.392721 0.00000 1.93483612e+00 4.40879517e-01 -1.96130336e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9179 1.1206 -0.4985 5.0685 -128.4004 -132.7674 -137.5451 -1.6405 -10.9166 5.1093 4.5039 0.1369 -4.6408 -1.6405 -10.9166 5.1093 269.5865 88.2816 -26.9972 89.6029 23.4050 8.9803 56.3709 28.8766 16.6030 -6.6794 -6591.4108 -1228.6079 -1515.7212 -321.6452 -76.5185 -205.8899 -109.4646 -157.5888 -88.8194 -1339.1982 -1350.1862 -433.0895 -22.7146 -27.5339 -104.2329 0 -2160.9686884 8.042E-9 2.123E-5 3.3485525,0.1017535,-3.4503059,-1.2196346,-8.1162397,3.7986097 C01 [X(C11H12Cl3N1O4)] 1.9348361 0.4408795 -0.1961303 @ -0.000029306 0.000010307 0.000016447 -0.000040433 0.000016673 -0.000020459 -0.000004281 0.000003316 -0.000007390 0.000001938 -0.000012289 0.000022389 -0.000005497 0.000003956 0.000027232 -0.000031600 -0.000008160 -0.000033264 0.000030366 0.000047712 -0.000065862 -0.000002096 0.000005207 0.000043733 0.000028756 0.000034626 0.000021239 -0.000017226 -0.000036570 -0.000023772 -0.000005170 -0.000009963 -0.000000357 0.000000257 0.000033310 0.000009077 -0.000009836 -0.000010467 -0.000026450 -0.000026534 0.000018304 -0.000026036 0.000005018 -0.000002763 -0.000002372 -0.000000794 -0.000014374 -0.000010011 0.000030985 -0.000002697 0.000007527 0.000030139 -0.000058689 0.000060063 0.000064334 -0.000016249 -0.000008211 -0.000000856 -0.000012780 -0.000002023 -0.000003284 0.000008803 0.000012494 -0.000006180 -0.000002247 -0.000007241 -0.000001873 -0.000009674 -0.000006077 0.000005889 0.000002867 -0.000003777 -0.000000694 0.000007935 -0.000004547 0.000002514 0.000002779 -0.000006853 0.000001808 0.000011635 -0.000005425 -0.000002504 -0.000008680 0.000000292 -0.000004039 -0.000005006 0.000007283 0.000005188 0.000008661 -0.000002281 -0.000014989 -0.000005482 0.000034634 316.4809999999999 AuxInfo=1/0/N:15,16,11,12,17,9,10,13,14,18,19,1,2,3,8,4,5,7,6/E:(1,2)(3,4)(6,7)(8,9)(12,13,14)(16,17)/CRV:1.3,2.3,8.3,9.3,16.1,17.1/rA:31ClClClO1O1OONCCCCC3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s4s8s9;s5s8s10;s11;s12s15;s6s8;s6s7;s1s2s3s18;s9;s10;s11;s11;s12;s12;s15;s16;s17;s17;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000233913 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H12Cl3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.4809999999999 0 1 AuxInfo=1/0/N:15,16,11,12,17,9,10,13,14,18,19,1,2,3,8,4,5,7,6/E:(1,2)(3,4)(6,7)(8,9)(12,13,14)(16,17)/CRV:1.3,2.3,8.3,9.3,16.1,17.1/rA:31ClClClO1O1OONCCCCC3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s4s8s9;s5s8s10;s11;s12s15;s6s8;s6s7;s1s2s3s18;s9;s10;s11;s11;s12;s12;s15;s16;s17;s17;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31717.inp" -scrdir="/scratch/" chk=000233913-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233913 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 35 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000070 0.047670 0.018733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.592232e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1951.3921981470 238 540 238 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.4809999999999 AuxInfo=1/0/N:15,16,11,12,17,9,10,13,14,18,19,1,2,3,8,4,5,7,6/E:(1,2)(3,4)(6,7)(8,9)(12,13,14)(16,17)/CRV:1.3,2.3,8.3,9.3,16.1,17.1/rA:31ClClClO1O1OONCCCCC3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s4s8s9;s5s8s10;s11;s12s15;s6s8;s6s7;s1s2s3s18;s9;s10;s11;s11;s12;s12;s15;s16;s17;s17;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.029460 0.000000 3.039447 3.015169 0.000000 6.008246 7.821992 6.235957 0.000000 3.439568 5.143603 5.532017 4.688715 0.000000 3.125362 4.072167 3.005727 3.796635 3.263220 0.000000 3.230422 3.137346 4.113050 5.626636 2.674065 2.430010 0.000000 4.240242 6.003712 5.223070 2.367519 2.363897 2.398910 3.514144 0.000000 5.538006 7.952972 6.929306 2.505681 3.679919 4.545205 5.707006 2.399169 0.000000 4.735627 7.173669 6.707362 3.680269 2.490253 4.388813 4.929936 2.388508 1.557771 0.000000 5.845694 8.530307 7.130844 3.115970 4.804050 5.259957 6.729561 3.570146 1.564341 2.622889 0.000000 4.334333 7.122671 6.691637 4.777621 3.091798 4.977128 5.466464 3.535291 2.620818 1.564903 2.841581 0.000000 5.218188 7.241589 6.017893 1.249041 3.567722 3.428906 4.928432 1.434327 1.531265 2.455684 2.557672 3.627821 0.000000 3.864868 5.898462 5.647833 3.543891 1.263233 3.119768 3.435759 1.404072 2.448967 1.526572 3.647074 2.551751 2.360187 0.000000 6.221305 9.103635 7.971940 4.590768 5.224767 6.301905 7.451420 4.620931 2.530499 2.912961 1.518313 2.483182 3.862602 4.257391 0.000000 5.597426 8.504159 7.786352 5.230259 4.564746 6.190726 6.939422 4.608726 2.919961 2.524565 2.483818 1.518133 4.253544 3.857965 1.359377 0.000000 4.210904 5.254383 4.453771 2.926876 2.970064 1.460926 2.797875 1.472145 3.813709 3.813359 4.851409 4.824341 2.548401 2.549163 5.992106 5.981982 0.000000 2.835917 2.781436 2.812787 5.209318 3.387167 1.482661 1.409387 3.469839 5.690507 5.197073 6.485568 5.644840 4.720819 3.774675 7.355290 7.015472 2.497084 0.000000 1.862677 1.857770 1.857610 6.067451 4.051557 2.412564 2.498554 4.415239 6.297633 5.715541 6.794976 5.741330 5.532436 4.494787 7.490099 7.054775 3.746812 1.567329 0.000000 6.572744 8.890019 7.944392 2.853665 4.341040 5.406610 6.436290 3.102132 1.105140 2.199049 2.170427 3.372401 2.146864 3.162419 2.925274 3.428937 4.463850 6.535732 7.274797 0.000000 5.562631 7.849935 7.663729 4.369828 2.826250 5.226115 5.412899 3.108988 2.202797 1.104708 3.355936 2.169904 3.192469 2.146240 3.395320 2.899346 4.484360 5.907337 6.529090 2.326071 0.000000 5.161971 7.855259 6.227427 3.103008 4.770594 4.693962 6.377051 3.485119 2.191271 3.017451 1.109749 2.997558 2.650513 3.694468 2.158280 2.891907 4.568003 5.937620 6.078851 3.060511 3.966049 0.000000 6.798765 9.391170 7.780395 3.073938 5.726732 5.890261 7.534415 4.194394 2.192199 3.544750 1.102328 3.921706 2.925260 4.510329 2.188304 3.401093 5.376624 7.218257 7.606631 2.388463 4.149916 1.771823 0.000000 4.380302 7.034405 7.058442 5.698704 3.013834 5.440316 5.452533 4.143424 3.547188 2.192914 3.922801 1.102285 4.492760 2.905475 3.401378 2.188968 5.333952 5.846923 5.885747 4.174725 2.398831 4.090801 4.986311 0.000000 3.442621 6.363100 5.732937 4.699365 3.117796 4.374955 5.077282 3.435719 2.995875 2.192316 2.989189 1.110154 3.643094 2.657407 2.891270 2.161063 4.525762 5.035668 4.919357 3.959845 3.065092 2.719752 4.083174 1.773398 0.000000 7.214647 10.134141 8.888733 5.325215 6.311012 7.320547 8.543059 5.643506 3.440495 3.959747 2.264591 3.500373 4.754918 5.337397 1.095998 2.147056 7.003077 8.413172 8.509335 3.617369 4.316752 2.891014 2.482648 4.321036 3.899270 0.000000 6.200805 9.122964 8.580032 6.319971 5.282603 7.143320 7.706369 5.624822 3.968758 3.432371 3.500988 2.264609 5.334833 4.743951 2.147287 1.095971 6.986883 7.859453 7.792857 4.357316 3.587643 3.897969 4.320771 2.483278 2.898113 2.507887 0.000000 5.071111 6.021110 4.800032 2.435531 4.009051 2.080597 3.771012 2.071203 4.047041 4.433582 4.974431 5.518314 2.564210 3.397773 6.288817 6.502588 1.101816 3.266265 4.473703 4.586307 5.112188 4.686679 5.284872 6.160088 5.223558 7.218063 7.559235 0.000000 4.612222 5.206734 4.988955 3.768278 2.896810 2.125293 2.357442 2.116774 4.456502 4.226139 5.677492 5.323247 3.324431 2.825660 6.720887 6.581360 1.103793 2.532752 4.004854 4.965830 4.680352 5.511403 6.228805 5.654350 5.147003 7.754724 7.530433 1.829587 0.000000 3.792854 2.901594 2.946942 5.726326 4.360518 2.132562 2.027896 4.236865 6.549172 6.174341 7.367177 6.716434 5.425905 4.724044 8.334500 8.066887 2.997146 1.106626 2.165631 7.337950 6.854445 6.804695 8.014587 6.937434 6.113243 9.378821 8.936621 3.510073 2.878488 0.000000 2.957432 3.692734 4.524724 5.307190 1.688390 2.585870 1.020006 3.015377 4.985842 4.044135 6.031022 4.539474 4.430372 2.601733 6.628721 6.033267 2.750683 2.027011 2.858062 5.714060 4.485831 5.765582 6.900464 4.466538 4.245818 7.724635 6.764451 3.835956 2.430141 2.903463 0.000000 C11H12Cl3NO4 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 0 316.4809999999999 AuxInfo=1/0/N:15,16,11,12,17,9,10,13,14,18,19,1,2,3,8,4,5,7,6/E:(1,2)(3,4)(6,7)(8,9)(12,13,14)(16,17)/CRV:1.3,2.3,8.3,9.3,16.1,17.1/rA:31ClClClO1O1OONCCCCC3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s4s8s9;s5s8s10;s11;s12s15;s6s8;s6s7;s1s2s3s18;s9;s10;s11;s11;s12;s12;s15;s16;s17;s17;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5140909 0.1670334 0.1575063 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 55710 LenC2= 9702 LenP2D= 30193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.66D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 222 223 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2160.58953393124 -2159.64410709558 0.945426835663 -2160.40831417400 -0.764207078420 -2160.91999776125 -0.511683587249 -2160.91640411969 0.003593641560 -2160.95235521010 -0.035951090412 -2160.96761010010 -0.015254890001 -2160.96858584033 -0.000975740224 -2160.96864982396 -0.000063983638 -2160.96866877085 -0.000018946891 -2160.96865789399 0.000010876865 -2160.96865953972 -0.000001645727 -2160.96865930110 0.000000238616 -2160.96866011435 -0.000000813247 -2160.96866015228 -0.000000037928 -2160.96866015616 -0.000000003881 -2160.96866015632 -0.000000000162 -2160.96866015632 -0.000000000005 -2160.96866015636 -0.000000000036 -2160.96866016 19 2.153556570521e+03 -9.007797234438e+03 2.741879805613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191788 IEndB= 191788 NGot= 402653184 MDV= 402534919 LenX= 402534919 LenY= 402477834 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.35D-14 1.04D-09 XBig12= 2.22D+02 4.17D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.35D-14 1.04D-09 XBig12= 7.13D+01 1.24D+00. 93 vectors produced by pass 2 Test12= 1.35D-14 1.04D-09 XBig12= 3.88D-01 1.00D-01. 93 vectors produced by pass 3 Test12= 1.35D-14 1.04D-09 XBig12= 4.80D-04 2.36D-03. 79 vectors produced by pass 4 Test12= 1.35D-14 1.04D-09 XBig12= 2.43D-07 4.25D-05. 10 vectors produced by pass 5 Test12= 1.35D-14 1.04D-09 XBig12= 2.37D-11 4.05D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.04D-09 XBig12= 5.03D-15 8.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 464 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.898 -5.896 151.776 19.005 18.254 136.822 294.549 7.208 285.298 50.903 77.142 275.640 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3181.100S 2017-12-19T02:12:30.000+01:00 -100.72340 -100.72084 -100.72040 -18.79940 -18.79622 -18.78708 -18.78007 -14.08573 -10.07644 -10.05144 -10.04425 -10.04064 -10.01190 -9.95309 -9.95204 -9.92922 -9.92896 -9.92065 -9.92014 -9.20209 -9.19955 -9.19911 -7.02859 -7.02627 -7.02580 -7.01388 -7.01365 -7.01130 -7.01091 -7.01091 -7.01047 -1.01797 -0.99710 -0.99285 -0.94140 -0.90074 -0.85370 -0.79981 -0.76369 -0.76090 -0.73569 -0.71074 -0.68927 -0.64256 -0.63318 -0.59493 -0.57850 -0.55955 -0.53522 -0.50494 -0.48609 -0.48384 -0.47404 -0.46902 -0.45331 -0.45001 -0.43514 -0.41995 -0.41774 -0.40789 -0.40096 -0.39097 -0.38870 -0.38222 -0.37972 -0.37311 -0.36768 -0.34834 -0.32514 -0.32053 -0.31160 -0.30470 -0.30264 -0.29702 -0.29247 -0.28871 -0.27901 -0.27571 -0.26672 -0.26325 -0.25632 -0.24520 -0.24182 -0.23475 -0.09946 -0.08819 -0.06105 -0.04528 -0.04307 -0.04268 0.05699 0.06019 0.06998 0.07174 0.07833 0.08628 0.09726 0.10790 0.11251 0.11801 0.12090 0.12699 0.12991 0.13705 0.14632 0.15157 0.15718 0.16643 0.17553 0.18245 0.18617 0.20804 0.21652 0.22425 0.22851 0.24341 0.25771 0.25881 0.26483 0.26909 0.28334 0.28820 0.29443 0.30691 0.31125 0.31769 0.32670 0.32915 0.34002 0.34127 0.35002 0.35789 0.36474 0.37304 0.37532 0.38922 0.39868 0.40362 0.40985 0.41619 0.42511 0.43834 0.44380 0.46489 0.49197 0.49496 0.51649 0.52578 0.54533 0.56389 0.56542 0.58101 0.58814 0.59195 0.60752 0.61751 0.64452 0.64573 0.65465 0.66302 0.68244 0.69007 0.70935 0.71943 0.72455 0.73198 0.75870 0.76843 0.78578 0.79361 0.81270 0.82766 0.84460 0.85780 0.89208 0.89307 0.90662 0.91010 0.92488 0.93864 0.95008 0.95959 0.97238 0.98944 1.00077 1.01199 1.01968 1.02969 1.05528 1.07310 1.10965 1.11230 1.12519 1.14625 1.15794 1.20153 1.23523 1.24864 1.26887 1.30224 1.40630 1.42446 1.53478 1.59667 1.65753 1.70383 1.83416 5.85501 5.85561 5.87382 5.87775 5.89555 5.90135 5.90627 5.90845 5.92767 8.55196 8.71516 8.73291 22.30927 22.38495 22.43474 22.44546 22.46444 22.51961 22.55040 22.61244 22.61941 22.66764 22.70315 31.45195 41.48315 41.51000 41.52760 41.55083 217.42208 217.59767 217.61685 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 Cl Cl Cl O O O O N C C C C C C C C C C C H H H H H H H H H H H H 0.085589 0.115768 0.117355 -0.190296 -0.269901 -0.244181 -0.396010 -0.172712 -0.255679 -0.256271 -0.484546 -0.487045 0.178596 0.240352 -0.187598 -0.185656 -0.286981 0.093596 -0.609980 0.289532 0.290030 0.235695 0.245502 0.247255 0.234614 0.231077 0.231660 0.260347 0.268702 0.268492 0.392697 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O O O O N C C C C C C C C C C C 0.085589 0.115768 0.117355 -0.190296 -0.269901 -0.244181 -0.003314 -0.172712 0.033852 0.033759 -0.003350 -0.005176 0.178596 0.240352 0.043479 0.046003 0.242068 0.362088 -0.609980 0.00000 1.95791898e+00 -1.07673449e-01 -3.63725190e-01 1.90898441e+02 -5.89562261e+00 1.51776008e+02 1.90052444e+01 1.82537354e+01 1.36821625e+02 -5.1132 -0.0007 -0.0002 0.0027 4.3506 7.9893 16.7407 29.9473 37.5070 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 16.6978 29.8544 37.4599 57.9070 72.4164 125.7115 142.4789 149.6737 163.2967 178.3210 194.6091 213.5581 224.0386 246.5437 250.2462 278.9793 320.7371 338.6371 362.8409 375.2045 385.5612 409.8192 454.0432 470.2947 559.5758 566.4769 572.5011 595.5566 625.9203 654.0605 696.8437 711.1185 730.1623 744.2520 752.7062 772.8005 816.8243 840.9598 849.7218 928.7764 939.0338 953.4263 959.2135 966.3585 972.6541 994.6960 1041.8459 1052.4961 1052.9914 1097.1783 1105.8504 1114.6854 1148.9127 1181.7824 1198.6348 1199.6858 1218.2980 1263.9796 1277.3067 1282.0939 1288.7423 1309.2970 1312.4760 1319.9766 1324.4262 1336.9035 1361.9067 1398.7874 1428.9168 1455.4445 1466.4921 1475.0789 1614.6395 1652.7380 1693.5742 2968.5510 2974.5385 3019.2123 3024.3051 3031.5709 3035.2700 3056.5584 3075.6052 3077.9443 3107.8433 3126.0992 3157.1342 9.4617 12.4565 3.3739 9.9040 8.6432 9.7991 9.1765 2.8513 8.6490 8.8622 5.8089 10.4995 6.4522 10.2201 8.0382 7.1957 7.1619 3.9236 6.3870 11.8055 3.1831 5.1146 3.5811 4.9278 4.9548 4.8957 5.5545 9.4699 5.3368 2.4623 2.4842 1.9920 7.1384 5.3869 4.9116 5.2474 1.3521 3.2826 3.7340 1.8967 2.1511 2.4094 2.6380 1.7000 7.4466 7.5018 2.4526 3.4884 3.0623 5.0292 2.3046 2.4988 1.1759 2.3759 1.2267 1.3770 1.4123 1.3801 1.1883 1.2219 1.1790 1.4974 1.8203 1.3809 2.0050 1.4923 1.6693 1.2907 1.1520 1.1208 1.0798 1.0879 11.1576 6.6225 11.2576 1.0686 1.0688 1.0832 1.0815 1.0570 1.0843 1.0757 1.0938 1.0941 1.1093 1.0859 1.1023 0.0016 0.0065 0.0028 0.0196 0.0267 0.0912 0.1098 0.0376 0.1359 0.1660 0.1296 0.2821 0.1908 0.3660 0.2966 0.3300 0.4341 0.2651 0.4954 0.9792 0.2788 0.5061 0.4350 0.6422 0.9141 0.9256 1.0726 1.9790 1.2319 0.6206 0.7107 0.5935 2.2423 1.7580 1.6396 1.8464 0.5315 1.3678 1.5885 0.9640 1.1176 1.2904 1.4301 0.9354 4.1507 4.3732 1.5685 2.2768 2.0005 3.5670 1.6605 1.8293 0.9146 1.9550 1.0384 1.1676 1.2351 1.2991 1.1423 1.1834 1.1537 1.5124 1.8475 1.4176 2.0722 1.5715 1.8242 1.4879 1.3859 1.3988 1.3683 1.3946 17.1385 10.6582 19.0241 5.5484 5.5714 5.8177 5.8279 5.7233 5.8855 5.9209 6.0959 6.1071 6.3127 6.2523 6.4734 0.3448 0.6548 0.0090 1.2226 0.9746 0.4682 2.6896 2.4296 2.9895 2.8962 1.6216 1.9683 3.2804 0.6476 1.8480 4.0472 1.7982 6.2698 21.4581 3.9608 12.2947 24.9550 4.2313 18.1822 19.3594 10.2785 58.5651 25.8591 2.9435 33.3964 1.0025 36.7034 89.8850 81.5930 148.0631 70.0305 240.2591 6.1215 71.1433 13.2189 0.4246 49.0002 1.6477 13.8496 290.9742 29.8866 7.2215 13.6037 5.5110 122.1426 7.8367 13.5904 1.2999 129.4095 4.4124 13.0935 14.2541 2.1766 21.6425 3.7504 7.6212 6.1422 15.8631 35.3115 123.1946 70.1732 0.6498 15.8470 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