Gaussian 09 GINC-KIMIK2063 CBGUSER 000282256 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.21989999999988 0 1 AuxInfo=1/0/N:14,15,12,13,11,9,10,8,7,5,6,3,4,2,1/E:(1,2)(3,4)(10,11)(12,13)/CRV:10.1,11.1,12.1,13.1/rA:30SSO1O1O1O1NCCCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s1;s8;s7s8;s1s10;s2s9;s2s9;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6592.inp" -scrdir="/scratch/" chk=000282256.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 000282256 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 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 3 4 8 11 5 6 12 13 10 14 15 9 10 16 12 13 17 11 18 19 20 21 22 23 24 25 26 27 28 29 30 1.4456 1.4385 1.792 1.7737 1.4423 1.4412 1.7802 1.7741 1.4969 1.4936 1.4938 1.5125 1.5674 1.1151 1.5516 1.554 1.1173 1.5533 1.1144 1.0962 1.1028 1.0954 1.104 1.0984 1.1008 1.1034 1.0996 1.1033 1.1041 1.0999 1.1077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 8 5 5 5 6 6 12 10 10 14 1 1 1 9 9 10 8 8 8 12 12 13 7 7 7 8 8 11 1 1 1 10 10 19 2 2 2 9 9 21 2 2 2 9 9 23 7 7 7 25 25 26 7 7 7 28 28 29 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 8 11 8 11 11 6 12 13 12 13 13 14 15 15 9 10 16 10 16 16 12 13 17 13 17 17 8 11 18 11 18 18 10 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 118.8356 111.74 111.2976 113.4559 114.0705 81.6389 119.1588 111.9385 112.762 112.4359 113.0638 81.5152 111.9426 111.0026 109.5202 113.9506 90.2663 113.0565 116.3183 110.9453 110.9141 114.7873 113.4301 110.1843 96.6893 110.6457 110.4668 110.469 112.7245 112.9643 96.6426 111.6428 111.3245 91.4077 116.6401 115.0862 114.2994 114.1705 105.3287 90.8188 116.383 115.6697 114.4291 114.0113 105.5375 90.9695 115.9706 116.8857 115.5584 113.5916 104.1964 109.292 114.9697 108.812 108.5474 106.5509 108.3403 108.0903 114.9378 110.2653 108.3252 106.6524 108.2419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3 3 3 4 4 4 11 11 11 3 3 3 4 4 4 8 8 8 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 12 12 12 14 14 14 15 15 15 10 10 10 15 15 15 10 10 10 14 14 14 1 1 1 10 10 10 16 16 16 1 1 1 9 9 9 16 16 16 8 8 8 13 13 13 17 17 17 8 8 8 12 12 12 17 17 17 7 7 7 8 8 8 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 9 10 16 9 10 16 9 10 16 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 8 11 18 8 11 18 25 26 27 25 26 27 28 29 30 28 29 30 12 13 17 12 13 17 12 13 17 7 11 18 7 11 18 7 11 18 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 1 19 20 1 19 20 1 19 20 10.976 -108.1807 138.8685 -126.6719 114.1715 1.2207 120.6469 1.4903 -111.4605 108.6482 -9.5709 -133.7231 -113.5274 128.2535 4.1013 -1.5043 -119.7233 116.1244 111.8076 -130.2368 -5.4756 -110.9197 7.0359 131.7971 0.6067 118.5623 -116.6765 -110.9131 8.3094 131.87 110.2413 -130.5361 -6.9756 -0.6058 118.6167 -117.8227 161.1248 54.2554 -73.0207 -76.1551 176.9754 49.6994 -63.7717 58.556 -179.7538 172.67 -65.0023 56.6878 166.4882 -72.403 50.2586 -69.4018 51.7069 174.3686 -173.9239 76.2017 -48.2237 -70.8983 179.2272 54.8019 57.1084 -52.7661 -177.1914 -118.9913 -1.6951 114.4142 123.9311 -118.7727 -2.6635 -4.0909 113.2053 -130.6854 -120.3689 119.9873 -1.6421 -0.6897 -120.3335 118.0371 114.1709 -5.4728 -127.1022 121.4149 1.8392 -118.5246 0.6922 -118.8835 120.7527 -114.3129 126.1115 5.7477 117.2102 -122.577 -1.2072 1.713 121.9258 -116.7044 -114.6504 5.5624 126.9321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 8256 NPrTT= 40261 LenC2= 7515 LenP2D= 24093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.76D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00407 0.00467 0.00563 0.00753 0.01549 0.02092 0.02416 0.02498 0.02651 0.02923 0.03117 0.03507 0.03858 0.04315 0.04410 0.04466 0.04527 0.04913 0.05118 0.05235 0.05404 0.05672 0.06012 0.06294 0.06583 0.06783 0.06870 0.06920 0.07024 0.07138 0.07276 0.07298 0.07434 0.07688 0.09033 0.09552 0.10319 0.11016 0.11783 0.12207 0.13166 0.13235 0.14285 0.15932 0.16020 0.16028 0.16055 0.16467 0.16966 0.19061 0.20478 0.21646 0.23780 0.24594 0.24870 0.26329 0.26731 0.26961 0.28184 0.29031 0.31800 0.32030 0.32250 0.32317 0.33047 0.33221 0.33311 0.33322 0.33366 0.33567 0.33711 0.33744 0.33779 0.33830 0.34059 0.34258 0.34340 0.34955 0.37809 0.41737 0.97472 0.98408 1.00782 RFO step: Lambda=-2.92709278D-07. 1 2 0.00098127 0.00000072 0.00000111 0.00000093 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.10565 3.07588 3.80231 3.68980 3.09721 3.06897 3.77648 3.77044 2.79297 2.80104 2.79947 2.88205 2.95898 2.08383 2.93529 2.93721 2.09768 2.95823 2.11817 2.07516 2.07801 2.08016 2.07201 2.07669 2.07868 2.08577 2.11324 2.08484 2.08570 2.11676 2.08584 2.11409 1.88075 1.92613 2.04512 2.02362 1.31933 2.11189 1.91502 1.92146 2.03294 2.03388 1.28289 1.95212 2.00373 1.94045 1.86858 1.56289 1.86745 2.10212 2.01352 1.97172 2.00135 1.94205 1.89753 1.75443 1.94118 1.92390 1.96976 1.92365 1.97074 1.77695 1.90372 1.90883 1.60147 1.91918 1.85555 2.06993 1.96764 1.99594 1.55144 1.83200 1.97090 1.98975 2.08370 1.97578 1.55297 1.96709 1.84205 2.06776 2.00226 1.97472 1.93317 1.97170 1.90326 1.88601 1.88098 1.88606 1.89550 1.97231 1.94677 1.87290 1.87146 1.90076 0.39018 -1.73639 2.55827 -2.06675 2.08988 0.10135 2.26031 0.13375 -1.85478 1.67991 -0.43850 -2.60795 -2.11553 2.04925 -0.12020 -0.13384 -2.25225 1.86149 1.51856 -2.76480 -0.60461 -2.28324 -0.28341 1.87678 -0.33023 1.66960 -2.45340 -1.51050 0.59483 2.75831 2.28183 -1.89603 0.26745 0.33000 2.43532 -1.68439 3.07212 1.09854 -1.04194 -0.97900 -2.95258 1.19013 -0.97651 1.14207 -3.04368 3.04125 -1.12335 0.97408 3.04074 -1.16645 0.98198 -1.00449 1.07150 -3.06326 -2.80781 1.49912 -0.62293 -1.06539 -3.04165 1.11949 1.39945 -0.57681 -2.69885 -2.22691 -0.16534 1.85085 2.14314 -2.07847 -0.06229 -0.33654 1.72503 -2.54197 -1.66643 2.76828 0.35576 0.41801 -1.43046 2.44020 2.45493 0.60646 -1.80606 1.70816 -0.30660 -2.71334 -0.41871 -2.43346 1.44298 -2.46842 1.80001 -0.60673 2.26483 -2.02978 0.37085 0.17050 2.15907 -1.72348 -1.84193 0.14664 2.54727 0.00002 0.00009 0.00009 0.00001 -0.00001 0.00020 0.00000 0.00006 0.00002 0.00000 0.00002 0.00006 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00008 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00007 0.00000 0.00002 0.00007 0.00004 -0.00004 -0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00006 -0.00006 -0.00004 0.00000 0.00000 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00013 0.00013 0.00047 0.00016 0.00005 0.00020 0.00022 0.00019 0.00015 0.00009 0.00006 0.00003 0.00007 -0.00002 -0.00007 -0.00005 -0.00007 -0.00015 0.00006 -0.00006 0.00005 0.00001 -0.00006 -0.00002 -0.00002 0.00000 -0.00004 -0.00002 0.00002 -0.00011 -0.00005 -0.00040 -0.00011 0.00008 0.00043 0.00028 -0.00016 -0.00015 0.00006 0.00012 0.00021 -0.00015 -0.00001 0.00000 0.00019 -0.00016 -0.00013 -0.00002 0.00022 0.00033 -0.00025 -0.00009 -0.00014 0.00000 0.00003 0.00017 -0.00011 0.00006 0.00005 -0.00002 -0.00015 -0.00001 0.00017 -0.00003 0.00015 0.00013 -0.00040 0.00032 -0.00017 -0.00006 -0.00001 0.00002 0.00006 0.00027 -0.00022 -0.00008 0.00000 -0.00007 0.00009 -0.00021 0.00027 -0.00005 0.00004 0.00002 0.00006 0.00004 -0.00006 -0.00011 -0.00016 0.00000 0.00009 0.00014 -0.00014 0.00005 0.00029 -0.00003 0.00004 0.00057 0.00026 0.00033 0.00036 0.00004 0.00011 -0.00024 -0.00068 -0.00043 -0.00044 -0.00089 -0.00064 -0.00005 -0.00049 -0.00024 0.00030 0.00059 0.00053 0.00038 0.00066 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-0.00005 0.00009 -0.00003 -0.00005 -0.00026 -0.00003 0.00007 0.00022 -0.00005 0.00006 0.00094 0.00070 0.00077 0.00128 0.00105 0.00111 0.00095 0.00071 0.00078 -0.00136 -0.00208 -0.00170 -0.00202 -0.00274 -0.00236 -0.00073 -0.00145 -0.00106 0.00013 0.00041 0.00032 0.00023 0.00052 0.00043 -0.00014 0.00015 0.00006 0.00024 0.00000 -0.00013 0.00069 0.00045 0.00032 0.00013 -0.00011 -0.00024 0.00055 0.00051 0.00061 -0.00015 -0.00020 -0.00009 -0.00036 -0.00022 -0.00026 0.00022 0.00036 0.00031 0.00056 0.00063 0.00075 -0.00014 -0.00006 0.00005 0.00033 0.00015 0.00007 0.00001 -0.00016 -0.00024 0.00004 -0.00014 -0.00022 -0.00080 -0.00090 -0.00066 -0.00042 -0.00052 -0.00028 -0.00037 -0.00048 -0.00023 0.00004 -0.00003 0.00001 0.00024 0.00016 0.00020 0.00037 0.00029 0.00033 -0.00034 -0.00020 -0.00046 -0.00024 -0.00010 -0.00036 -0.00034 -0.00019 -0.00046 0.00093 0.00150 0.00142 0.00097 0.00154 0.00146 0.00066 0.00123 0.00115 3.10586 3.07609 3.80326 3.68993 3.09730 3.06934 3.77692 3.77088 2.79310 2.80104 2.79955 2.88224 2.95893 2.08380 2.93513 2.93713 2.09768 2.95786 2.11822 2.07511 2.07808 2.08017 2.07195 2.07668 2.07863 2.08578 2.11323 2.08482 2.08567 2.11665 2.08579 2.11334 1.88024 1.92612 2.04641 2.02409 1.31906 2.11157 1.91500 1.92173 2.03346 2.03366 1.28276 1.95185 2.00365 1.94017 1.86833 1.56266 1.86794 2.10246 2.01327 1.97167 2.00111 1.94222 1.89742 1.75460 1.94117 1.92394 1.96973 1.92352 1.97054 1.77707 1.90391 1.90893 1.60160 1.91947 1.85509 2.07047 1.96736 1.99572 1.55136 1.83207 1.97095 1.99004 2.08355 1.97564 1.55287 1.96705 1.84194 2.06759 2.00266 1.97469 1.93311 1.97179 1.90321 1.88610 1.88095 1.88600 1.89523 1.97228 1.94684 1.87312 1.87141 1.90082 0.39111 -1.73568 2.55904 -2.06547 2.09092 0.10246 2.26126 0.13446 -1.85400 1.67854 -0.44058 -2.60964 -2.11756 2.04651 -0.12256 -0.13457 -2.25369 1.86043 1.51869 -2.76438 -0.60428 -2.28301 -0.28289 1.87721 -0.33037 1.66975 -2.45334 -1.51025 0.59483 2.75817 2.28252 -1.89558 0.26777 0.33012 2.43521 -1.68463 3.07267 1.09904 -1.04133 -0.97915 -2.95278 1.19004 -0.97687 1.14185 -3.04394 3.04147 -1.12300 0.97439 3.04130 -1.16582 0.98273 -1.00463 1.07144 -3.06321 -2.80748 1.49927 -0.62286 -1.06538 -3.04181 1.11925 1.39949 -0.57694 -2.69907 -2.22771 -0.16624 1.85019 2.14272 -2.07900 -0.06257 -0.33691 1.72456 -2.54220 -1.66639 2.76825 0.35577 0.41825 -1.43030 2.44041 2.45530 0.60675 -1.80573 1.70782 -0.30680 -2.71380 -0.41895 -2.43356 1.44262 -2.46876 1.79982 -0.60719 2.26576 -2.02828 0.37227 0.17147 2.16061 -1.72202 -1.84127 0.14787 2.54842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000025 0.006140 0.000981 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.090787e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 3 4 8 11 5 6 12 13 10 14 15 9 10 16 12 13 17 11 18 19 20 21 22 23 24 25 26 27 28 29 30 1.6434 1.6277 2.0121 1.9526 1.639 1.624 1.9984 1.9952 1.478 1.4822 1.4814 1.5251 1.5658 1.1027 1.5533 1.5543 1.11 1.5654 1.1209 1.0981 1.0996 1.1008 1.0965 1.0989 1.1 1.1037 1.1183 1.1032 1.1037 1.1201 1.1038 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 8 5 5 5 6 6 12 10 10 14 1 1 1 9 9 10 8 8 8 12 12 13 7 7 7 8 8 11 1 1 1 10 10 19 2 2 2 9 9 21 2 2 2 9 9 23 7 7 7 25 25 26 7 7 7 28 28 29 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 8 11 8 11 11 6 12 13 12 13 13 14 15 15 9 10 16 10 16 16 12 13 17 13 17 17 8 11 18 11 18 18 10 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 121.1283 107.7592 110.3591 117.1769 115.9447 75.5918 121.0022 109.7225 110.0913 116.4786 116.5327 73.5042 111.8483 114.8054 111.1794 107.062 89.5472 106.9971 120.4427 115.3662 112.9712 114.6687 111.2715 108.7203 100.5216 111.2212 110.2315 112.8592 110.2173 112.9149 101.8116 109.0752 109.3681 91.7575 109.9609 106.3149 118.5984 112.7375 114.3588 88.891 104.9656 112.9245 114.0042 119.3874 113.2037 88.9786 112.7059 105.5416 118.4739 114.721 113.1432 110.7624 112.9701 109.0489 108.0605 107.772 108.0631 108.6039 113.005 111.5417 107.3094 107.227 108.9058 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3 3 3 4 4 4 11 11 11 3 3 3 4 4 4 8 8 8 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 12 12 12 14 14 14 15 15 15 10 10 10 15 15 15 10 10 10 14 14 14 1 1 1 10 10 10 16 16 16 1 1 1 9 9 9 16 16 16 8 8 8 13 13 13 17 17 17 8 8 8 12 12 12 17 17 17 7 7 7 8 8 8 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 9 10 16 9 10 16 9 10 16 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 8 11 18 8 11 18 25 26 27 25 26 27 28 29 30 28 29 30 12 13 17 12 13 17 12 13 17 7 11 18 7 11 18 7 11 18 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 1 19 20 1 19 20 1 19 22.3554 -99.4876 146.578 -118.4158 119.7412 5.8068 129.5064 7.6634 -106.271 96.2515 -25.124 -149.4243 -121.2112 117.4133 -6.8871 -7.6687 -129.0442 106.6554 87.007 -158.4112 -34.6414 -130.8199 -16.2381 107.5317 -18.9208 95.661 -140.5692 -86.545 34.0811 158.0393 130.7393 -108.6346 15.3236 18.9074 139.5335 -96.5083 176.0194 62.9415 -59.699 -56.0925 -169.1703 68.1892 -55.9499 65.4358 -174.3901 174.2509 -64.3634 55.8107 174.2218 -66.8326 56.2634 -57.5533 61.3923 -175.5117 -160.8758 85.893 -35.6913 -61.0424 -174.2736 64.1421 80.1826 -33.0486 -154.6329 -127.5925 -9.4731 106.0458 122.793 -119.0876 -3.5687 -19.2824 98.837 -145.6441 -95.4795 158.6109 20.3838 23.9501 -81.9595 139.8133 140.6573 34.7477 -103.4795 97.8702 -17.5668 -155.4628 -23.9901 -139.4271 82.6769 -141.43 103.133 -34.763 129.7653 -116.298 21.2481 9.7691 123.7058 -98.7481 -105.5349 8.4018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.21989999999988 AuxInfo=1/0/N:14,15,12,13,11,9,10,8,7,5,6,3,4,2,1/E:(1,2)(3,4)(10,11)(12,13)/CRV:10.1,11.1,12.1,13.1/rA:30SSO1O1O1O1NCCCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s1;s8;s7s8;s1s10;s2s9;s2s9;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.893298 0.000000 1.445610 5.025205 0.000000 1.438465 5.591080 2.482903 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1.17428 0.81431 0.73421 0.68994 0.81268 0.94741 0.92305 0.10696 0.21871 0.19675 1.17428 0.81427 0.73363 0.70428 0.90692 0.82854 0.94623 0.18083 0.12180 0.21097 0.49753 0.14935 0.50625 0.17636 0.51357 0.22588 0.50358 0.21657 0.49980 0.23361 0.50460 0.20814 0.50638 0.24361 0.50249 0.21444 0.49981 0.19544 0.51583 0.25937 0.51522 0.27634 0.51125 0.24867 0.51109 0.24115 0.51411 0.27656 0.52006 0.25803 -5.9953 -3.9227 -4.6062 8.5175 -121.6983 -116.6494 -113.6952 14.7478 2.3949 3.8389 -4.3506 0.6982 3.6524 14.7478 2.3949 3.8389 -185.2556 -76.3763 -58.2200 -9.3315 25.3968 -44.0221 -21.6643 -3.0374 -17.2423 29.0334 -3813.6937 -1767.5444 -544.1712 307.0048 -237.4585 204.5113 50.2341 -284.5498 68.3025 -817.0086 -703.8007 -401.0982 28.0208 -75.0883 92.7675 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 0 238.21989999999988 AuxInfo=1/0/N:14,15,12,13,11,9,10,8,7,5,6,3,4,2,1/E:(1,2)(3,4)(10,11)(12,13)/CRV:10.1,11.1,12.1,13.1/rA:30SSO1O1O1O1NCCCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s1;s8;s7s8;s1s10;s2s9;s2s9;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.008974 0.000000 1.643437 5.400713 0.000000 1.627684 5.746541 2.848852 0.000000 5.164348 1.638974 6.006003 5.629762 0.000000 6.464295 1.624031 6.621651 7.183488 2.840016 0.000000 3.709175 4.898185 4.871478 4.580327 4.336884 6.444072 0.000000 2.012096 3.327055 2.960853 3.112810 3.385462 4.892065 2.536581 0.000000 2.859239 2.507240 3.020120 4.060898 3.301466 3.837414 3.742621 1.525116 0.000000 2.539791 4.496959 3.458922 3.784529 4.400387 6.033944 1.477977 1.565822 2.682858 0.000000 1.952559 5.728822 2.957388 3.040188 5.640836 7.275791 2.496818 2.430195 3.620209 1.565427 0.000000 4.296676 1.998426 4.434433 5.517994 2.981710 3.086307 3.973530 2.591550 1.553287 3.281982 4.600937 0.000000 3.546520 1.995232 3.696142 4.254069 2.985613 3.084378 4.898234 2.542011 1.554305 4.014892 4.798993 2.389621 0.000000 4.669537 6.267302 5.705863 5.558798 5.731263 7.757817 1.482248 3.859201 4.992777 2.451945 2.969823 5.122376 6.278693 0.000000 4.698427 4.212776 5.766517 5.546226 3.473974 5.627319 1.481415 3.009540 3.833886 2.493223 3.849508 3.546320 4.811881 2.445058 0.000000 2.561582 3.184524 3.789212 3.105442 2.770753 4.796450 2.623328 1.102715 2.232243 2.239531 3.036993 3.083173 2.689258 4.074016 2.865299 0.000000 2.762237 3.454491 2.328252 4.155023 4.402001 4.568373 4.285888 2.155196 1.110043 2.973878 3.589513 2.212040 2.200307 5.346846 4.611333 3.087307 0.000000 3.165552 4.627482 3.587751 4.627461 4.823452 6.018380 2.175058 2.203487 2.717915 1.120886 2.206981 3.003087 4.238332 2.758021 2.876361 3.083849 2.758695 0.000000 2.546037 6.481748 2.994147 3.719886 6.564121 7.958252 3.287473 3.276344 4.193411 2.302635 1.098125 5.122801 5.468059 3.388983 4.633135 4.041153 3.891136 2.468992 0.000000 2.495594 6.289777 3.783494 3.005191 5.934127 7.889544 2.566362 3.031664 4.421973 2.233927 1.099634 5.389136 5.444545 2.889288 3.997693 3.289683 4.545703 3.082810 1.846935 0.000000 5.005141 2.518248 4.804053 6.296626 3.821533 3.052276 4.953235 3.533324 2.239537 4.159188 5.384682 1.100774 2.852618 5.984939 4.532214 4.119384 2.479080 3.668511 5.749994 6.268149 0.000000 4.643103 2.627346 4.978382 5.894972 3.115862 3.733291 3.375320 2.791502 2.299217 2.999824 4.492380 1.096459 3.334679 4.383851 2.749218 3.222708 2.942799 2.640580 5.014053 5.208314 1.834396 0.000000 3.352903 2.623230 3.781230 3.632887 3.115619 3.737724 5.045991 2.694475 2.291771 4.259730 4.822088 3.329415 1.098938 6.471955 5.076419 2.518422 2.921842 4.730225 5.596493 5.289399 3.922742 4.141947 0.000000 4.229435 2.523299 3.973037 4.957998 3.828525 3.058910 5.877738 3.492059 2.248523 4.882452 5.592253 2.867445 1.099991 7.204307 5.784116 3.769408 2.474793 4.939170 6.126514 6.325934 2.916364 3.937477 1.835171 0.000000 4.450829 6.943461 5.475401 5.248176 6.467917 8.482178 2.138977 4.139375 5.370895 2.689823 2.571012 5.758221 6.662738 1.103742 3.407674 4.426604 5.571562 3.067702 2.809679 2.307082 6.597865 5.152346 6.768667 7.565213 0.000000 5.185475 6.437039 5.958882 6.293739 6.099375 7.818669 2.177463 4.274335 5.140375 2.803937 3.480167 5.042357 6.547377 1.118280 2.785505 4.677195 5.383226 2.644677 3.646516 3.675246 5.757458 4.207152 6.911533 7.378076 1.798363 0.000000 5.541775 6.782160 6.702507 6.241377 6.016093 8.248091 2.116991 4.646107 5.821088 3.397085 3.916382 5.843740 6.997604 1.103249 2.651300 4.643596 6.294730 3.785308 4.404042 3.616130 6.748393 5.029080 7.125306 7.975482 1.782909 1.797996 0.000000 5.550975 4.997457 6.743318 6.209296 3.983470 6.342765 2.110923 3.976556 4.885608 3.421509 4.592982 4.568290 5.744977 2.658101 1.103707 3.641839 5.696580 3.874171 5.391016 4.515082 5.543122 3.741684 5.906630 6.747793 3.646597 3.109044 2.384529 0.000000 5.246354 4.292126 6.059732 6.310756 3.858372 5.533389 2.178609 3.492217 3.960181 2.867469 4.334313 3.301447 5.067156 2.763016 1.120143 3.606341 4.630785 2.804632 4.929686 4.679269 4.114627 2.289059 5.545387 5.914116 3.797833 2.635938 3.056460 1.791248 0.000000 4.511927 3.269082 5.586694 5.239959 2.383431 4.712987 2.147952 2.646540 3.317800 2.758245 4.137029 3.047189 4.008022 3.414790 1.103777 2.250009 4.270551 3.245432 5.030459 4.327179 4.098240 2.481397 4.219776 5.007931 4.261011 3.813694 3.654655 1.777098 1.809491 0.000000 0.6154947 0.3485967 0.2584359 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= 192 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 40261 LenC2= 7504 LenP2D= 23901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.61D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1463.29847407457 -1463.22709732903 0.071376745536 -1463.83193382904 -0.604836500007 -1463.93658877987 -0.104654950833 -1464.08264518013 -0.146056400256 -1464.08860455884 -0.005959378714 -1464.09162000972 -0.003015450873 -1464.09178166113 -0.000161651414 -1464.09178878402 -0.000007122886 -1464.09179022583 -0.000001441814 -1464.09190306603 -0.000112840205 -1464.09190364911 -0.000000583081 -1464.09190337233 0.000000276781 -1464.09190377058 -0.000000398242 -1464.09190378313 -0.000000012558 -1464.09190378423 -0.000000001094 -1464.09190378434 -0.000000000110 -1464.09190378436 -0.000000000022 -1464.09190378434 0.000000000017 -1464.09190378 19 1.462155665316e+03 -6.301810273406e+03 1.950329853435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35875126e+00 -1.54329456e+00 -1.81222103e+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 16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025743796 -0.098079736 -0.027980338 -0.081015388 0.039709886 -0.044689000 0.110698945 0.111943960 -0.119851345 -0.070393054 0.077706879 0.173644076 -0.013708311 -0.075968960 0.183466922 0.174369220 -0.001365136 -0.096389685 0.002428791 -0.003959263 -0.015964328 0.025373928 -0.063541731 0.008308705 -0.003423400 0.011680587 -0.016333943 -0.007965679 -0.012937510 0.007168717 -0.051869208 -0.033792817 -0.034166305 -0.054044735 -0.026905038 -0.038614236 -0.028981245 0.068868692 -0.006396868 -0.002294079 0.005830045 0.014265722 -0.002463077 0.007016675 0.017409029 -0.002846811 0.006574860 -0.005150971 -0.001429406 -0.001796868 0.008869196 0.000356967 -0.000882613 0.000320662 0.007408050 0.005973591 -0.002135922 0.006593750 0.003025066 0.007434604 0.008780283 0.002041289 -0.001733883 0.010984865 0.004351063 0.004807371 -0.000849196 -0.007133750 0.005873253 0.006481673 -0.006446270 -0.002782047 -0.001457800 -0.002251166 -0.001078489 0.002811312 -0.003768190 -0.008992305 0.000781259 -0.000721287 0.000253272 -0.000307056 -0.001201406 -0.000969590 0.000328125 -0.002522300 -0.009940050 -0.008604925 -0.001448552 0.001347777 0.183466922 0.047608147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1464.26907829944 -1464.26910218274 -0.000023883305 -1464.26908465165 0.000017531094 -1464.26910285802 -0.000018206370 -1464.26910372541 -0.000000867390 -1464.26910376484 -0.000000039434 -1464.26910377725 -0.000000012407 -1464.26910377829 -0.000000001043 -1464.26910377876 -0.000000000467 -1464.26910377882 -0.000000000058 -1464.26910377882 0.000000000001 -1464.26910378 11 1.459134476072e+03 -6.198603465232e+03 1.901525875574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74107 1.22732 0.97827 1.00547 1.13745 0.60156 1.79847 1.79678 1.79583 0.20965 0.20972 0.20819 0.71245 0.69037 0.69719 0.51517 0.44941 0.27013 0.74109 1.22730 0.97827 1.00597 1.14557 0.58845 1.79569 1.79792 1.79696 0.20833 0.20988 0.20946 0.69368 0.70312 0.69626 0.27102 0.52033 0.42901 1.13288 0.85891 0.97873 1.01974 1.13065 1.16575 0.95711 0.46481 0.47259 0.37156 1.13290 0.85887 0.98280 1.02269 1.19979 1.12854 0.91980 0.49819 0.43837 0.34581 1.13287 0.85892 0.97845 1.02037 1.06524 1.18077 1.01001 0.42381 0.48916 0.39333 1.13290 0.85886 0.98350 1.01768 0.83212 1.19470 1.22294 0.29497 0.49167 0.50271 1.15941 0.83088 0.83356 0.75206 0.92603 0.94812 1.13056 0.08601 0.13576 0.31839 1.17452 0.81376 0.72234 0.77059 0.87468 0.72062 0.94679 0.04714 0.16981 0.25587 1.17428 0.81415 0.72100 0.55728 0.84909 0.87310 0.91140 -0.04335 0.11642 0.20330 1.17439 0.81408 0.73134 0.54496 0.84593 0.83205 0.89953 0.02418 0.02385 0.10092 1.17445 0.81394 0.73390 0.77297 0.87383 0.77288 0.95949 0.13190 0.09701 0.29672 1.17445 0.81396 0.72425 0.79467 0.88769 0.89114 0.81341 0.23788 0.14110 0.13003 1.17447 0.81398 0.72996 0.77236 0.89303 0.79557 0.90102 0.17918 0.12359 0.20277 1.17428 0.81430 0.73364 0.69646 0.83578 0.93313 0.90988 0.12069 0.20781 0.19139 1.17427 0.81430 0.73062 0.71991 0.90956 0.84427 0.92965 0.19269 0.14256 0.19411 0.50126 0.13997 0.49942 0.15890 0.51040 0.24435 0.50575 0.19754 0.50083 0.20750 0.50426 0.20037 0.50807 0.19972 0.50484 0.19366 0.50409 0.20183 0.51529 0.24764 0.50857 0.29262 0.51160 0.24977 0.51125 0.24877 0.50999 0.31242 0.50820 0.19710 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 S S O O O O N C C C C C C C C H H H H H H H H H H H H H H H 0.955505 0.981685 -0.552739 -0.527753 -0.552928 -0.532035 -0.120791 -0.496129 -0.176685 0.008765 -0.627106 -0.608580 -0.585931 -0.617361 -0.651944 0.358775 0.341675 0.245257 0.296707 0.291667 0.295376 0.292213 0.301503 0.294075 0.237067 0.198814 0.238630 0.239977 0.177594 0.294697 0.00000 -1.55899990e+00 -1.23556158e+00 -1.95662820e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9626 -3.1405 -4.9733 7.0921 -110.4614 -126.2238 -115.1643 17.0114 -2.0724 7.6136 6.8218 -8.9406 2.1188 17.0114 -2.0724 7.6136 -112.4204 -76.7725 -54.0348 -6.6314 39.9875 -53.2788 -1.2444 -3.9490 -22.6955 29.6007 -3253.8719 -2207.2000 -655.6417 417.8109 -302.6859 325.8390 121.6478 -256.4849 146.3478 -851.1058 -611.6442 -506.7468 60.3883 -83.8585 110.5014 0 -1464.2691038 8.918E-9 4.967E-5 5.0718185,-6.6471204,1.5753019,12.6475386,-1.5407577,5.6605071 C01 [X(C8H15N1O4S2)] -1.5589999 -1.2355616 -1.9566282 @ -0.000061174 -0.000069584 0.000003794 -0.000230879 -0.000006220 0.000006925 0.000028271 0.000032103 0.000007063 -0.000009942 0.000140895 0.000015371 0.000020362 -0.000029643 -0.000007691 0.000196300 -0.000038188 0.000034561 -0.000057700 0.000025261 0.000070143 -0.000075243 -0.000095608 -0.000001362 0.000060801 -0.000003692 0.000013080 -0.000020457 0.000116053 -0.000046096 0.000114058 -0.000095431 -0.000022986 -0.000015746 0.000029276 0.000024005 0.000040269 0.000061948 -0.000075301 0.000015993 -0.000012367 -0.000026447 0.000041117 -0.000059437 -0.000009781 0.000039312 -0.000028118 -0.000013903 -0.000003879 0.000006246 0.000010176 -0.000003538 -0.000029638 -0.000007380 -0.000032629 0.000011502 0.000019641 -0.000013333 0.000013878 -0.000006513 -0.000016311 -0.000031205 -0.000012260 0.000013602 0.000012964 0.000003167 0.000001144 0.000001217 -0.000003718 -0.000005242 -0.000009420 0.000021598 0.000000913 0.000002967 0.000004923 -0.000002755 -0.000006495 0.000000834 0.000001064 0.000008360 0.000000889 -0.000010971 0.000028339 -0.000001488 0.000000703 0.000023923 0.000008308 -0.000014113 0.000000112 -0.000009553 238.21989999999988 AuxInfo=1/0/N:14,15,12,13,11,9,10,8,7,5,6,3,4,2,1/E:(1,2)(3,4)(10,11)(12,13)/CRV:10.1,11.1,12.1,13.1/rA:30SSO1O1O1O1NCCCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s1;s8;s7s8;s1s10;s2s9;s2s9;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000282256 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H15NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.21989999999988 0 1 AuxInfo=1/0/N:14,15,12,13,11,9,10,8,7,5,6,3,4,2,1/E:(1,2)(3,4)(10,11)(12,13)/CRV:10.1,11.1,12.1,13.1/rA:30SSO1O1O1O1NCCCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s1;s8;s7s8;s1s10;s2s9;s2s9;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7583.inp" -scrdir="/scratch/" chk=000282256-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 000282256 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 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000287 0.000083 0.055258 0.016930 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.695168e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1373.6740154796 196 444 196 67 67 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 30 30 30 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 0 238.21989999999988 AuxInfo=1/0/N:14,15,12,13,11,9,10,8,7,5,6,3,4,2,1/E:(1,2)(3,4)(10,11)(12,13)/CRV:10.1,11.1,12.1,13.1/rA:30SSO1O1O1O1NCCCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s1;s8;s7s8;s1s10;s2s9;s2s9;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.008975 0.000000 1.643438 5.400713 0.000000 1.627684 5.746541 2.848852 0.000000 5.164348 1.638975 6.006003 5.629762 0.000000 6.464295 1.624031 6.621651 7.183487 2.840017 0.000000 3.709175 4.898185 4.871478 4.580327 4.336884 6.444072 0.000000 2.012097 3.327054 2.960854 3.112810 3.385462 4.892064 2.536581 0.000000 2.859239 2.507240 3.020120 4.060898 3.301466 3.837413 3.742621 1.525116 0.000000 2.539791 4.496959 3.458923 3.784528 4.400387 6.033944 1.477977 1.565823 2.682858 0.000000 1.952559 5.728823 2.957388 3.040188 5.640837 7.275792 2.496817 2.430196 3.620209 1.565427 0.000000 4.296677 1.998426 4.434433 5.517993 2.981710 3.086307 3.973530 2.591550 1.553287 3.281982 4.600937 0.000000 3.546520 1.995233 3.696142 4.254069 2.985614 3.084378 4.898234 2.542010 1.554304 4.014891 4.798993 2.389621 0.000000 4.669537 6.267301 5.705863 5.558797 5.731262 7.757817 1.482247 3.859201 4.992777 2.451944 2.969823 5.122376 6.278692 0.000000 4.698427 4.212775 5.766517 5.546225 3.473974 5.627319 1.481415 3.009540 3.833886 2.493223 3.849508 3.546320 4.811880 2.445057 0.000000 2.561583 3.184523 3.789213 3.105442 2.770752 4.796450 2.623328 1.102715 2.232242 2.239531 3.036994 3.083172 2.689257 4.074016 2.865299 0.000000 2.762237 3.454490 2.328253 4.155022 4.402001 4.568373 4.285888 2.155195 1.110042 2.973878 3.589513 2.212039 2.200306 5.346846 4.611332 3.087307 0.000000 3.165553 4.627482 3.587752 4.627461 4.823452 6.018380 2.175058 2.203488 2.717915 1.120887 2.206982 3.003087 4.238332 2.758021 2.876361 3.083850 2.758695 0.000000 2.546037 6.481747 2.994147 3.719885 6.564121 7.958252 3.287472 3.276344 4.193411 2.302635 1.098124 5.122801 5.468058 3.388982 4.633134 4.041153 3.891136 2.468991 0.000000 2.495594 6.289777 3.783494 3.005191 5.934127 7.889544 2.566362 3.031665 4.421973 2.233927 1.099633 5.389136 5.444545 2.889287 3.997693 3.289684 4.545703 3.082810 1.846934 0.000000 5.005141 2.518248 4.804053 6.296626 3.821533 3.052275 4.953236 3.533324 2.239538 4.159189 5.384682 1.100775 2.852618 5.984939 4.532214 4.119384 2.479080 3.668511 5.749994 6.268149 0.000000 4.643103 2.627346 4.978382 5.894972 3.115862 3.733291 3.375321 2.791503 2.299218 2.999824 4.492381 1.096459 3.334679 4.383851 2.749218 3.222708 2.942798 2.640581 5.014053 5.208314 1.834396 0.000000 3.352903 2.623230 3.781230 3.632887 3.115620 3.737724 5.045991 2.694475 2.291771 4.259730 4.822088 3.329414 1.098938 6.471954 5.076419 2.518422 2.921841 4.730225 5.596493 5.289399 3.922742 4.141947 0.000000 4.229435 2.523299 3.973037 4.957998 3.828525 3.058909 5.877738 3.492058 2.248522 4.882452 5.592253 2.867444 1.099991 7.204306 5.784115 3.769407 2.474792 4.939169 6.126513 6.325934 2.916363 3.937476 1.835171 0.000000 4.450830 6.943461 5.475402 5.248175 6.467917 8.482178 2.138977 4.139375 5.370896 2.689824 2.571013 5.758222 6.662738 1.103742 3.407674 4.426605 5.571563 3.067703 2.809679 2.307082 6.597866 5.152347 6.768667 7.565212 0.000000 5.185475 6.437039 5.958882 6.293738 6.099375 7.818669 2.177463 4.274335 5.140375 2.803937 3.480167 5.042357 6.547377 1.118280 2.785504 4.677195 5.383226 2.644677 3.646516 3.675246 5.757458 4.207152 6.911532 7.378076 1.798363 0.000000 5.541775 6.782160 6.702508 6.241377 6.016092 8.248092 2.116991 4.646108 5.821088 3.397085 3.916382 5.843740 6.997604 1.103249 2.651301 4.643597 6.294730 3.785309 4.404042 3.616130 6.748394 5.029081 7.125306 7.975481 1.782909 1.797996 0.000000 5.550975 4.997457 6.743319 6.209296 3.983469 6.342765 2.110924 3.976556 4.885609 3.421509 4.592983 4.568290 5.744977 2.658100 1.103707 3.641839 5.696580 3.874171 5.391016 4.515082 5.543123 3.741684 5.906630 6.747793 3.646597 3.109043 2.384529 0.000000 5.246354 4.292125 6.059732 6.310756 3.858371 5.533389 2.178609 3.492217 3.960181 2.867468 4.334313 3.301446 5.067156 2.763016 1.120143 3.606341 4.630784 2.804632 4.929686 4.679269 4.114626 2.289059 5.545387 5.914115 3.797833 2.635938 3.056460 1.791248 0.000000 4.511927 3.269082 5.586694 5.239958 2.383430 4.712987 2.147952 2.646540 3.317800 2.758245 4.137030 3.047189 4.008022 3.414789 1.103778 2.250008 4.270551 3.245432 5.030459 4.327179 4.098241 2.481398 4.219775 5.007931 4.261011 3.813694 3.654655 1.777099 1.809491 0.000000 C8H15NO4S2 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 0 238.21989999999988 AuxInfo=1/0/N:14,15,12,13,11,9,10,8,7,5,6,3,4,2,1/E:(1,2)(3,4)(10,11)(12,13)/CRV:10.1,11.1,12.1,13.1/rA:30SSO1O1O1O1NCCCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s1;s8;s7s8;s1s10;s2s9;s2s9;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6154948 0.3485967 0.2584359 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= 8256 NPrTT= 40261 LenC2= 7504 LenP2D= 23901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.61D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1463.39867990285 -1463.57300521404 -0.174325311191 -1463.13818458026 0.434820633783 -1462.89039403493 0.247790545331 -1462.89065083634 -0.000256801416 -1452.75902921295 10.131621623397 -1462.57386000699 -9.814830794047 -1462.03450296022 0.539357046775 -1464.18492958805 -2.150426627825 -1464.20768279552 -0.022753207473 -1464.23289220101 -0.025209405493 -1464.26658849633 -0.033696295315 -1464.26839935078 -0.001810854454 -1464.26907837467 -0.000679023895 -1464.26914654056 -0.000068165883 -1464.26914896301 -0.000002422453 -1464.26915197838 -0.000003015371 -1464.26915259565 -0.000000617272 -1464.26915261517 -0.000000019518 -1464.26915261712 -0.000000001944 -1464.26915261728 -0.000000000163 -1464.26915261730 -0.000000000025 -1464.26915261732 -0.000000000016 -1464.26915262 23 1.459134298224e+03 -6.198603260773e+03 1.901525794452e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201987. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.29D-15 1.08D-09 XBig12= 3.54D+02 8.27D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.29D-15 1.08D-09 XBig12= 2.61D+02 5.06D+00. 90 vectors produced by pass 2 Test12= 9.29D-15 1.08D-09 XBig12= 1.02D+00 1.94D-01. 90 vectors produced by pass 3 Test12= 9.29D-15 1.08D-09 XBig12= 1.39D-03 5.16D-03. 65 vectors produced by pass 4 Test12= 9.29D-15 1.08D-09 XBig12= 2.42D-07 5.87D-05. 9 vectors produced by pass 5 Test12= 9.29D-15 1.08D-09 XBig12= 1.31D-11 3.39D-07. 3 vectors produced by pass 6 Test12= 9.29D-15 1.08D-09 XBig12= 1.45D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 437 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.744 -1.952 161.010 3.791 1.863 128.541 349.970 -17.191 338.740 20.488 26.628 349.620 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1813S 2018-04-25T03:26:04.000+02:00 -88.29377 -88.28918 -18.78275 -18.77997 -18.77844 -18.77727 -14.03008 -9.99197 -9.98070 -9.97891 -9.97637 -9.97353 -9.96890 -9.94100 -9.93237 -7.88655 -7.88245 -5.90688 -5.90510 -5.90279 -5.90247 -5.90104 -5.89813 -0.97824 -0.97465 -0.89114 -0.88777 -0.88078 -0.82421 -0.78201 -0.69626 -0.67584 -0.66178 -0.65365 -0.62380 -0.58324 -0.55778 -0.53963 -0.49479 -0.49111 -0.47453 -0.46200 -0.45180 -0.43718 -0.42642 -0.42333 -0.41870 -0.41428 -0.40978 -0.39663 -0.39218 -0.38041 -0.37184 -0.37062 -0.36021 -0.35154 -0.35042 -0.33949 -0.26196 -0.25983 -0.25676 -0.25426 -0.25219 -0.24891 -0.24665 -0.24266 -0.20015 -0.10958 -0.10749 -0.08226 -0.07302 -0.03980 -0.02894 -0.01206 -0.00651 0.04090 0.05476 0.06575 0.07264 0.07597 0.08273 0.09089 0.09222 0.10606 0.10758 0.11851 0.12384 0.12958 0.14112 0.14847 0.15366 0.17442 0.17558 0.17964 0.19533 0.20822 0.21670 0.22812 0.23220 0.24649 0.24960 0.25745 0.27189 0.27602 0.28450 0.30141 0.30234 0.31833 0.32700 0.33035 0.34501 0.34779 0.35876 0.37631 0.39093 0.39148 0.41515 0.42943 0.43865 0.45428 0.46933 0.47130 0.49259 0.51218 0.55468 0.56725 0.57528 0.60140 0.62739 0.63017 0.64616 0.65636 0.70136 0.70969 0.72761 0.74127 0.75605 0.76217 0.77495 0.77873 0.78470 0.81094 0.83799 0.86001 0.87612 0.88502 0.90023 0.90214 0.91528 0.94905 0.97947 0.99471 1.00601 1.01509 1.03297 1.06733 1.09645 1.10742 1.11446 1.13204 1.14761 1.18468 1.20898 1.23102 1.26253 1.28923 1.31734 1.37031 1.40240 1.43976 1.46710 1.52518 1.54706 5.04198 5.07495 5.08390 5.08664 5.10441 5.14645 7.24248 7.34253 22.42074 22.49339 22.53782 22.54497 22.56385 22.58257 22.61427 22.63627 31.50373 41.40639 41.40819 41.41685 41.42766 191.45828 191.57363 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 S S O O O O N C C C C C C C C H H H H H H H H H H H H H H H 0.955453 0.981746 -0.552673 -0.527744 -0.552962 -0.532057 -0.120681 -0.496208 -0.176677 0.008527 -0.627008 -0.608624 -0.586016 -0.617238 -0.652086 0.358763 0.341760 0.245386 0.296694 0.291656 0.295364 0.292239 0.301515 0.294078 0.237042 0.198790 0.238601 0.239995 0.177622 0.294743 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 S S O O O O N C C C C C C C C 0.955453 0.981746 -0.552673 -0.527744 -0.552962 -0.532057 -0.120681 -0.137445 0.165083 0.253913 -0.038659 -0.021021 0.009577 0.057195 0.060275 0.00000 1.34663501e+00 1.67794817e+00 -1.77662357e+00 1.77744462e+02 -1.95208788e+00 1.61009548e+02 3.79114133e+00 1.86273964e+00 1.28540609e+02 -8.4298 -3.9721 -0.0030 -0.0025 -0.0023 13.5048 36.2061 52.0937 68.1043 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0350 52.0081 68.0604 80.8892 110.2560 130.9590 154.0078 160.9751 199.1445 217.6322 226.2762 237.0706 241.2852 254.9823 266.2129 272.0591 323.2858 328.8584 340.1174 369.5779 388.5335 453.5405 469.2515 486.6262 515.1894 541.8884 599.3394 634.4531 708.3663 763.5670 781.2776 794.0596 810.7374 839.7324 870.2442 895.1726 921.0235 935.5932 954.9916 973.4634 987.3261 1013.9194 1040.6929 1042.1115 1052.5606 1058.7471 1081.2502 1093.0449 1096.6563 1134.8020 1164.8638 1173.1346 1190.5331 1214.7618 1217.1919 1236.1754 1272.2185 1273.7355 1325.8308 1381.0865 1393.9279 1413.5783 1427.1382 1431.5411 1455.3137 1466.6143 1475.3296 1489.1074 1497.0158 2839.0417 2853.7773 2878.8072 2971.4045 3028.4546 3034.3584 3064.5760 3065.7366 3068.2562 3077.1172 3084.6453 3092.1342 3170.5624 3176.2158 3179.7241 6.7995 4.7462 7.0143 3.6776 5.0263 7.8960 8.2166 5.5217 4.5351 2.6613 2.6300 2.6720 3.4602 3.0899 2.0835 4.3246 3.2930 1.5246 3.0180 2.4536 5.3474 5.3705 3.5479 2.5750 3.4123 8.6421 6.2236 3.9566 4.0277 2.3248 1.4053 4.5868 8.6523 2.8668 2.6671 3.9628 2.6004 2.3260 1.5112 2.3920 3.0829 1.8228 1.4654 1.6751 1.9793 1.6030 1.2299 1.3795 1.4781 1.4155 1.2751 1.3286 2.0142 2.4682 1.4317 1.4550 2.2775 1.3202 1.3638 1.3701 1.1476 1.0995 1.1272 1.1202 1.1559 1.0574 1.0514 1.0466 1.0532 1.0774 1.0597 1.0560 1.0830 1.0747 1.0746 1.0557 1.0550 1.0576 1.0889 1.1011 1.1006 1.1144 1.1143 1.1119 0.0052 0.0076 0.0191 0.0142 0.0360 0.0798 0.1148 0.0843 0.1060 0.0743 0.0793 0.0885 0.1187 0.1184 0.0870 0.1886 0.2028 0.0971 0.2057 0.1974 0.4756 0.6509 0.4603 0.3593 0.5336 1.4952 1.3172 0.9384 1.1908 0.7986 0.5054 1.7040 3.3508 1.1910 1.1901 1.8709 1.2997 1.1996 0.8121 1.3355 1.7706 1.1041 0.9351 1.0718 1.2920 1.0587 0.8472 0.9710 1.0474 1.0740 1.0194 1.0773 1.6820 2.1459 1.2497 1.3100 2.1718 1.2620 1.4124 1.5397 1.3138 1.2944 1.3526 1.3526 1.4424 1.3400 1.3484 1.3673 1.3907 5.1165 5.0846 5.1565 5.6340 5.8076 5.8295 5.8417 5.8420 5.8662 6.0748 6.1726 6.1998 6.6005 6.6232 6.6233 6.5820 1.8761 11.0959 1.2241 0.3026 1.9803 10.2855 3.4921 1.6035 2.1225 2.5146 0.3569 6.0288 10.1193 6.6045 28.3515 5.0881 8.8773 5.0847 0.7029 15.5775 12.7785 2.1580 4.9774 5.8852 42.9609 36.1950 0.8890 4.7871 7.0916 3.3891 21.1674 94.8105 10.1670 27.3952 67.1062 20.1246 44.9265 3.7421 11.1114 77.5939 10.9174 1.2376 14.9134 21.7031 7.5331 0.6811 12.7207 1.7408 4.8756 10.9706 0.3918 17.5648 4.2644 15.7788 1.9931 2.7836 3.6543 30.6285 2.7183 16.8323 20.6323 0.7363 11.9555 9.2282 19.2393 10.8876 18.6239 19.2647 38.7682 95.8006 139.7870 20.7796 20.0297 30.7722 1.0036 0.8422 7.8713 2.6632 5.6653 34.3734 0.4733 0.1626 0.2230 16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 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