Gaussian 09 GINC-KIMIK2026 CBGUSER 000242808 EM64L-G09RevD.01 16-Jan-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 292.2257999999998 0 1 AuxInfo=1/0/N:8,10,20,21,9,12,18,19,11,13,16,17,14,15,7,6,2,3,4,5,1/E:(3,4)(7,8)(11,12)(13,14)(17,18)(19,20)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:39SO1O1O1O1NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s8;s8;s6s9;s10;s1s12;s2s6;s3s6;s14;s15s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22850.inp" -scrdir="/scratch/" chk=000242808.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242808 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 3 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 4 5 7 13 14 15 11 14 15 38 39 9 10 22 23 11 24 25 12 26 27 28 29 13 30 31 32 33 16 17 17 18 19 20 34 21 35 21 36 37 1.4464 1.4464 1.7252 1.7531 1.2026 1.2026 1.482 1.4406 1.4406 1.0187 1.0187 1.5332 1.5347 1.1083 1.1083 1.5367 1.1083 1.1083 1.5358 1.1076 1.1076 1.1149 1.1149 1.5301 1.1118 1.1118 1.1112 1.1112 1.5035 1.5035 1.4233 1.3776 1.3776 1.4159 1.0908 1.4159 1.0908 1.3897 1.0913 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 4 4 4 5 5 7 11 11 14 1 1 38 9 9 9 10 10 22 8 8 8 11 11 24 8 8 8 12 12 26 6 6 6 9 9 28 10 10 10 13 13 30 1 1 1 12 12 32 2 2 6 3 3 6 14 14 17 15 15 16 16 16 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 6 6 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 7 13 7 13 13 14 15 15 38 39 39 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 9 28 29 28 29 29 13 30 31 30 31 31 12 32 33 32 33 33 6 16 16 6 17 17 17 18 18 16 19 19 20 34 34 21 35 35 21 36 36 20 37 37 120.4237 106.1537 110.0295 106.1506 110.0232 102.3697 123.6299 123.631 112.6422 117.7126 117.713 108.4853 111.1347 109.9637 109.9614 109.855 109.8549 105.9405 110.6675 110.1758 110.1733 109.8746 109.8749 105.9703 111.1152 109.8589 109.858 109.9917 109.9911 105.8944 111.0397 108.278 108.279 110.6394 110.6398 107.8568 111.3126 109.4559 109.4588 110.1175 110.113 106.2515 110.218 111.4726 111.4782 109.88 109.8795 103.7398 124.5195 130.7123 104.7662 124.5203 130.7117 104.766 108.9059 129.8599 121.2341 108.906 129.8598 121.234 117.6766 121.4632 120.8603 117.6766 121.4632 120.8602 121.0893 118.8773 120.0333 121.0893 118.8774 120.0333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 D101 D102 D103 D104 D105 D106 4 4 5 5 13 13 4 4 4 5 5 5 7 7 7 14 14 14 15 15 15 11 11 15 15 11 11 14 14 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 10 10 10 30 30 30 31 31 31 2 2 6 6 3 3 6 6 14 14 18 18 14 14 17 17 15 15 16 16 16 16 34 34 17 17 35 35 18 18 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 38 39 38 39 38 39 12 32 33 12 32 33 12 32 33 9 28 29 9 28 29 2 16 2 16 3 17 3 17 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 6 28 29 6 28 29 6 28 29 13 30 31 13 30 31 13 30 31 1 32 33 1 32 33 1 32 33 17 18 17 18 16 19 16 19 15 19 15 19 20 34 20 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 37 131.0392 -1.8426 1.7861 -131.0957 -113.5832 113.535 -67.1204 170.5848 55.1775 67.8322 -54.4626 -169.8699 -179.6471 58.0581 -57.3492 88.1096 -33.5439 -150.2358 -88.0456 150.3008 33.609 2.7583 -177.7097 179.2902 -1.1778 -2.7586 177.7099 -179.2905 1.1781 179.9669 58.2511 -58.3185 58.1077 -63.6082 179.8223 -58.1756 -179.8915 63.539 179.9876 -58.0649 58.0414 -58.0899 63.8576 179.9639 58.0681 -179.9844 -63.8781 179.9755 -59.7619 59.7115 -58.1316 62.131 -178.3956 58.0855 178.3481 -62.1785 179.9912 58.0282 -58.0495 58.121 -63.842 -179.9197 -58.1401 179.8969 63.8192 179.9425 -56.8287 56.7069 -58.4789 64.75 178.2856 58.3632 -178.4079 -64.8723 -179.8187 0.3167 0.69 -179.1746 179.8184 -0.3164 -0.6909 179.1743 0.0006 -179.8784 179.879 0.0 179.9106 -0.0643 0.0605 -179.9144 -179.9113 0.0639 -0.0605 179.9147 -0.0603 179.9738 179.9147 -0.0511 0.0605 -179.9737 -179.9149 0.0509 -0.0001 -179.9655 179.9654 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 234 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 39 39 39 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= 13861 NPrTT= 69872 LenC2= 10377 LenP2D= 32414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.48D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00292 0.00306 0.00327 0.00368 0.00555 0.00859 0.00963 0.00991 0.01047 0.01186 0.01602 0.01711 0.01735 0.01986 0.02046 0.02064 0.02128 0.02198 0.02223 0.03513 0.03549 0.03610 0.03714 0.03973 0.04140 0.04256 0.04358 0.04575 0.04804 0.04810 0.04835 0.04919 0.05311 0.08014 0.08108 0.08181 0.08281 0.08528 0.08876 0.09458 0.09567 0.10367 0.11714 0.11937 0.12040 0.12099 0.12132 0.12167 0.12807 0.15950 0.16000 0.16000 0.16000 0.16002 0.16898 0.17503 0.21804 0.21903 0.21907 0.21960 0.22000 0.22035 0.22468 0.22761 0.24020 0.24527 0.24980 0.24993 0.25000 0.25000 0.25278 0.25957 0.28832 0.28966 0.29035 0.29198 0.30784 0.30834 0.31688 0.32089 0.32218 0.32402 0.32412 0.32478 0.32568 0.32781 0.32782 0.32784 0.32831 0.32859 0.32883 0.34308 0.34668 0.34679 0.34722 0.34735 0.35871 0.38809 0.39519 0.40767 0.42148 0.43151 0.44552 0.46114 0.47889 0.49103 0.57117 0.95552 0.97567 1.03534 RFO step: Lambda=-3.58357884D-08. 1 2 0.00022701 0.00000003 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D100 D101 D102 D103 D104 D105 D106 3.07889 3.07897 3.50694 3.64213 2.37396 2.37426 2.77810 2.69533 2.69440 1.95552 1.95548 2.91802 2.92091 2.09617 2.09636 2.92152 2.09256 2.09221 2.92968 2.09587 2.09557 2.08808 2.08852 2.88713 2.09177 2.09188 2.08171 2.08169 2.83341 2.83377 2.67708 2.65040 2.65036 2.68296 2.06824 2.68305 2.06823 2.67948 2.06969 2.06972 2.12853 1.87959 1.88993 1.87873 1.89065 1.76153 2.16467 2.16318 1.95513 1.87689 1.87737 1.96242 1.96230 1.91260 1.91155 1.90713 1.90680 1.86067 1.94774 1.91700 1.91636 1.90311 1.90314 1.87495 1.95363 1.90803 1.90789 1.91461 1.91460 1.86284 1.96477 1.87308 1.87698 1.92333 1.92157 1.90222 1.93221 1.91302 1.91264 1.91437 1.91445 1.87630 1.91458 1.79999 1.79981 1.99460 1.99441 1.93929 2.18039 2.26053 1.84226 2.18017 2.26060 1.84241 1.89254 2.27077 2.11987 1.89242 2.27113 2.11963 2.05159 2.10852 2.12307 2.05166 2.10869 2.12284 2.11177 2.08808 2.08334 2.11185 2.08810 2.08323 2.22065 0.10311 -0.10396 -2.22150 -2.08349 2.08215 -1.17027 2.98112 0.96120 1.17123 -0.96056 -2.98048 -3.14146 1.00993 -1.01000 1.60350 -0.51569 -2.56005 -1.51478 2.64921 0.60486 0.02016 -3.12559 3.14089 -0.00485 -0.02060 3.12552 -3.14135 0.00477 -3.13758 1.03287 -1.02523 1.02111 -1.09162 3.13346 -1.01426 -3.12699 1.09809 3.13917 -1.01901 1.01427 -1.01642 1.10859 -3.14132 1.01314 3.13814 -1.11176 3.14037 -1.05249 1.04631 -1.02201 1.06831 -3.11607 1.02034 3.11067 -1.07371 3.13502 1.02094 -1.03423 1.01380 -1.10028 3.12774 -1.02712 -3.14120 1.08681 3.13677 -1.13529 1.12599 -1.03313 0.97799 -3.04391 1.02391 3.03503 -0.98687 3.14013 0.00063 0.00296 -3.13654 -3.13950 0.00018 -0.00271 3.13696 -0.00015 -3.14003 3.13957 -0.00031 3.14029 -0.00026 0.00102 -3.13952 -3.14014 0.00072 -0.00067 3.14019 -0.00076 3.14131 3.13978 -0.00134 0.00093 -3.14111 -3.13993 0.00122 -0.00021 -3.14136 3.14090 -0.00025 -0.00002 -0.00002 0.00001 0.00002 0.00007 0.00007 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00007 0.00011 -0.00006 -0.00008 0.00003 0.00002 -0.00002 0.00002 -0.00011 -0.00012 0.00007 0.00004 0.00005 -0.00005 0.00000 0.00005 -0.00005 -0.00001 0.00006 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00009 0.00009 0.00000 -0.00009 0.00009 0.00001 0.00009 -0.00010 0.00001 0.00009 -0.00010 0.00030 -0.00015 0.00029 -0.00016 0.00028 -0.00017 -0.00003 -0.00007 -0.00004 0.00016 0.00012 0.00015 0.00007 0.00004 0.00007 0.00007 0.00008 0.00004 -0.00001 0.00001 -0.00004 -0.00013 -0.00019 -0.00007 -0.00012 0.00032 0.00016 0.00025 0.00010 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00005 -0.00002 -0.00005 -0.00006 -0.00003 -0.00003 -0.00004 -0.00001 0.00002 -0.00003 0.00008 0.00003 -0.00002 0.00009 0.00002 -0.00003 0.00009 -0.00009 -0.00016 -0.00005 -0.00009 -0.00016 -0.00005 -0.00009 -0.00016 -0.00005 -0.00019 -0.00026 -0.00008 -0.00017 -0.00025 -0.00006 -0.00017 -0.00024 -0.00006 0.00004 0.00002 0.00010 0.00009 -0.00019 -0.00021 -0.00003 -0.00004 -0.00005 -0.00003 -0.00003 -0.00002 0.00007 0.00000 0.00005 -0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00004 -0.00004 0.00003 0.00003 0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 3.07887 3.07895 3.50686 3.64221 2.37405 2.37436 2.77815 2.69530 2.69436 1.95544 1.95540 2.91802 2.92091 2.09616 2.09635 2.92154 2.09256 2.09221 2.92975 2.09587 2.09557 2.08807 2.08851 2.88707 2.09178 2.09189 2.08170 2.08168 2.83332 2.83368 2.67715 2.65040 2.65036 2.68292 2.06825 2.68301 2.06824 2.67949 2.06969 2.06972 2.12867 1.87947 1.88993 1.87862 1.89067 1.76159 2.16469 2.16321 1.95508 1.87707 1.87755 1.96262 1.96229 1.91260 1.91155 1.90713 1.90679 1.86069 1.94773 1.91702 1.91637 1.90311 1.90314 1.87495 1.95363 1.90803 1.90791 1.91460 1.91458 1.86286 1.96474 1.87305 1.87694 1.92335 1.92158 1.90230 1.93232 1.91296 1.91256 1.91440 1.91447 1.87628 1.91460 1.79988 1.79969 1.99467 1.99445 1.93934 2.18034 2.26052 1.84232 2.18012 2.26059 1.84247 1.89251 2.27082 2.11986 1.89239 2.27117 2.11962 2.05159 2.10843 2.12316 2.05166 2.10860 2.12293 2.11178 2.08817 2.08323 2.11186 2.08819 2.08313 2.22095 0.10296 -0.10367 -2.22166 -2.08321 2.08199 -1.17030 2.98105 0.96116 1.17139 -0.96044 -2.98033 -3.14139 1.00996 -1.00993 1.60356 -0.51561 -2.56001 -1.51479 2.64922 0.60482 0.02003 -3.12578 3.14083 -0.00498 -0.02028 3.12568 -3.14110 0.00486 -3.13760 1.03285 -1.02527 1.02110 -1.09163 3.13344 -1.01429 -3.12702 1.09805 3.13913 -1.01906 1.01425 -1.01646 1.10853 -3.14134 1.01311 3.13811 -1.11177 3.14039 -1.05252 1.04640 -1.02198 1.06830 -3.11597 1.02037 3.11064 -1.07363 3.13493 1.02078 -1.03428 1.01372 -1.10044 3.12769 -1.02721 -3.14136 1.08676 3.13659 -1.13555 1.12591 -1.03330 0.97775 -3.04397 1.02374 3.03478 -0.98693 3.14017 0.00066 0.00306 -3.13646 -3.13969 -0.00003 -0.00274 3.13692 -0.00020 -3.14006 3.13953 -0.00033 3.14036 -0.00026 0.00107 -3.13954 -3.14015 0.00076 -0.00070 3.14020 -0.00080 3.14127 3.13980 -0.00131 0.00097 -3.14108 -3.13993 0.00121 -0.00022 -3.14136 3.14090 -0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000010 0.000788 0.000227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.980774e-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 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 3 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 4 5 7 13 14 15 11 14 15 38 39 9 10 22 23 11 24 25 12 26 27 28 29 13 30 31 32 33 16 17 17 18 19 20 34 21 35 21 36 37 1.6293 1.6293 1.8558 1.9273 1.2562 1.2564 1.4701 1.4263 1.4258 1.0348 1.0348 1.5441 1.5457 1.1092 1.1093 1.546 1.1073 1.1072 1.5503 1.1091 1.1089 1.105 1.1052 1.5278 1.1069 1.107 1.1016 1.1016 1.4994 1.4996 1.4167 1.4025 1.4025 1.4198 1.0945 1.4198 1.0945 1.4179 1.0952 1.0952 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 4 4 4 5 5 7 11 11 14 1 1 38 9 9 9 10 10 22 8 8 8 11 11 24 8 8 8 12 12 26 6 6 6 9 9 28 10 10 10 13 13 30 1 1 1 12 12 32 2 2 6 3 3 6 14 14 17 15 15 16 16 16 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 6 6 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 7 13 7 13 13 14 15 15 38 39 39 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 9 28 29 28 29 29 13 30 31 30 31 31 12 32 33 32 33 33 6 16 16 6 17 17 17 18 18 16 19 19 20 34 34 21 35 35 21 36 36 20 37 37 121.9561 107.6926 108.2853 107.6432 108.3261 100.9285 124.0263 123.9413 112.0209 107.538 107.5651 112.4383 112.4315 109.5839 109.5237 109.2706 109.2513 106.6088 111.5975 109.8359 109.7994 109.0401 109.042 107.4268 111.9346 109.3218 109.3142 109.699 109.6985 106.733 112.5732 107.3197 107.5432 110.1986 110.0978 108.9894 110.7072 109.6081 109.5864 109.6853 109.69 107.504 109.6971 103.1316 103.1214 114.2821 114.2712 111.1131 124.9269 129.5188 105.5538 124.9143 129.5227 105.5624 108.4343 130.1057 121.4598 108.4278 130.1261 121.446 117.5473 120.8096 121.6431 117.5512 120.819 121.6298 120.9955 119.6382 119.3663 121.0001 119.6393 119.3606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D99 D100 D101 D102 D103 D104 D105 4 4 5 5 13 13 4 4 4 5 5 5 7 7 7 14 14 14 15 15 15 11 11 15 15 11 11 14 14 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 10 10 10 30 30 30 31 31 31 2 2 6 6 3 3 6 6 14 14 18 18 14 14 17 17 15 15 16 16 16 16 34 34 17 17 35 35 18 18 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 38 39 38 39 38 39 12 32 33 12 32 33 12 32 33 9 28 29 9 28 29 2 16 2 16 3 17 3 17 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 6 28 29 6 28 29 6 28 29 13 30 31 13 30 31 13 30 31 1 32 33 1 32 33 1 32 33 17 18 17 18 16 19 16 19 15 19 15 19 20 34 20 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 127.2339 5.9077 -5.9564 -127.2826 -119.3752 119.2986 -67.0515 170.8057 55.0726 67.1068 -55.0361 -170.7691 -179.9927 57.8645 -57.8685 91.8736 -29.547 -146.6799 -86.7907 151.7886 34.6558 1.1552 -179.0829 179.96 -0.2782 -1.1802 179.079 -179.9861 0.2731 -179.7701 59.179 -58.7416 58.5055 -62.5454 179.534 -58.1127 -179.1636 62.9158 179.8612 -58.3852 58.1134 -58.2363 63.5173 -179.9841 58.0488 179.8024 -63.699 179.93 -60.3033 59.9493 -58.5569 61.2098 -178.5376 58.4614 178.2281 -61.5193 179.6235 58.4956 -59.257 58.0867 -63.0412 179.2062 -58.8497 -179.9776 62.2698 179.7238 -65.0474 64.5145 -59.194 56.0348 -174.4033 58.6656 173.8944 -56.5437 179.9162 0.0362 0.1693 -179.7108 -179.88 0.0104 -0.1555 179.7348 -0.0086 -179.9103 179.8839 -0.0178 179.9252 -0.0149 0.0585 -179.8815 -179.9166 0.0414 -0.0385 179.9194 -0.0435 179.9838 179.896 -0.0767 0.0531 -179.9724 -179.9045 0.07 -0.0123 -179.9869 179.9605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 292.2257999999998 AuxInfo=1/0/N:8,10,20,21,9,12,18,19,11,13,16,17,14,15,7,6,2,3,4,5,1/E:(3,4)(7,8)(11,12)(13,14)(17,18)(19,20)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:39SO1O1O1O1NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s8;s8;s6s9;s10;s1s12;s2s6;s3s6;s14;s15s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.611929 0.000000 9.609675 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8.230830 8.614924 3.748368 2.979421 7.819825 2.964710 4.305179 5.341090 2.877235 6.729628 2.220792 1.101596 8.438022 8.628269 9.618567 9.719191 10.694582 10.877906 11.763921 11.846310 4.476753 4.828960 5.242061 5.542107 2.659019 3.218441 6.860135 7.090576 2.542631 3.117073 0.000000 2.427355 8.730986 8.099472 2.978635 3.748782 7.816176 2.964585 4.306064 5.338349 2.872810 6.728411 2.220651 1.101584 8.684179 8.371090 9.745214 9.579728 10.929302 10.627607 11.864897 11.729134 4.827629 4.485485 5.538387 5.236716 3.202606 2.660280 7.094820 6.856649 3.117185 2.545602 1.816929 0.000000 12.665659 3.063606 5.767251 13.277732 12.733729 4.243917 13.747007 7.600335 6.209938 8.542342 5.494049 9.940397 10.944327 2.936291 4.539927 2.176554 3.452385 1.094466 3.974729 2.200910 3.468633 7.612792 8.179691 5.735608 6.474740 8.213896 8.739941 5.475170 6.255292 9.948821 10.391918 10.816852 11.227362 0.000000 12.580123 5.767078 3.064696 12.645650 13.214643 4.244022 13.640797 7.555830 6.156685 8.461257 5.493257 9.868537 10.851223 4.539976 2.936942 3.452308 2.176628 3.974727 1.094461 3.468615 2.200805 8.157600 7.581872 6.406255 5.655619 8.651629 8.108309 6.271572 5.501016 10.334854 9.886162 11.134057 10.705644 5.069103 0.000000 14.510444 5.358127 6.360291 14.997185 14.771801 5.725027 15.514810 9.382973 7.880249 10.279842 7.167122 11.759004 12.709525 4.790768 5.371060 3.410612 3.894046 2.180181 3.454198 1.095231 2.175577 9.602183 9.826537 7.552825 7.840145 10.040542 10.252906 7.416652 7.716411 11.933032 12.115461 12.651518 12.820671 2.535645 4.365918 0.000000 14.473637 6.359646 5.358946 14.726007 14.977845 5.724984 15.468449 9.365148 7.859537 10.246648 7.166735 11.729046 12.670027 5.370742 4.791182 3.893851 3.410684 3.454095 2.180248 2.175530 1.095250 9.819541 9.587821 7.813180 7.522012 10.219492 9.994331 7.720411 7.428503 12.093096 11.905417 12.785883 12.599170 4.365957 2.535496 2.492017 0.000000 2.381637 11.528697 11.755329 3.510953 2.724000 11.116573 1.034816 7.395282 8.617389 6.067763 9.926293 4.888109 3.578089 11.784407 11.896185 12.996482 13.057396 14.085177 14.199204 15.158793 15.211005 7.450800 7.654720 8.611876 8.784893 6.038836 6.290803 9.991595 10.138337 4.976087 5.272529 3.396763 3.829052 14.185473 14.384286 16.047796 16.134358 0.000000 2.381989 11.871385 11.402535 2.725634 3.510789 11.113596 1.034797 7.395419 8.615250 6.065295 9.925088 4.887858 3.577720 11.951923 11.720318 13.084821 12.958763 14.254006 14.017852 15.232332 15.123994 7.655187 7.454020 8.785096 8.605052 6.283036 6.038210 10.145240 9.984501 5.276371 4.973501 3.828756 3.395888 14.483593 14.072258 16.173579 15.993861 1.720201 0.000000 0.9194309 0.0636383 0.0620390 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= 231 232 233 233 233 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 69872 LenC2= 10243 LenP2D= 31959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.81D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 232 232 232 232 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1350.52553758560 -1350.37450956570 0.151028019896 -1351.04318207451 -0.668672508813 -1351.11133859927 -0.068156524758 -1351.23777920914 -0.126440609868 -1351.25933030266 -0.021551093518 -1351.26277538727 -0.003445084611 -1351.26296760212 -0.000192214852 -1351.26298749842 -0.000019896299 -1351.26308014478 -0.000092646355 -1351.26307911213 0.000001032651 -1351.26308070188 -0.000001589758 -1351.26308067198 0.000000029901 -1351.26308073128 -0.000000059295 -1351.26308073407 -0.000000002797 -1351.26308073426 -0.000000000187 -1351.26308073425 0.000000000010 -1351.26308073424 0.000000000016 -1351.26308073 18 1.347591854089e+03 -6.535865092466e+03 2.154281782413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55752714e+00 2.20650657e-01 1.73231454e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019599688 0.016371796 0.130356620 -0.024280997 -0.075594150 -0.000660017 -0.024756856 0.073085616 -0.018730882 -0.027100292 0.151143768 -0.108003778 -0.027207349 -0.173206453 -0.067193675 0.000073710 -0.000267675 -0.002317961 -0.028719244 0.004801766 0.038195119 0.000190340 0.000081667 0.001605401 0.000794318 0.000132420 0.000333857 -0.002837135 0.000072363 -0.000114925 0.009223953 -0.000327663 -0.002190950 0.000438179 -0.001149381 -0.009081449 0.065118540 0.003964854 0.030986226 0.020064605 0.078499132 -0.002540700 0.020440510 -0.076713433 0.016261801 -0.015095613 0.011117719 -0.007393791 -0.014962461 -0.012666564 -0.004503359 0.010278875 -0.010492644 0.005635307 0.010182194 0.011603645 0.002924278 0.004634020 -0.016479778 0.003880810 0.004533577 0.016965902 -0.000182011 -0.000056888 -0.001125469 0.000783005 -0.000026339 0.001291171 0.000422218 0.000133326 -0.001230119 -0.001988014 0.000090345 0.000693299 -0.002225910 0.000320422 -0.001844307 -0.000089723 0.000340593 0.001750971 -0.000580428 0.001874536 0.004294556 0.004083102 0.001963355 -0.003169132 0.004900309 -0.000020234 0.001715658 0.002070060 0.000005841 -0.001197556 0.002447832 -0.009679723 -0.001392601 -0.006453980 -0.009575496 -0.000240368 -0.006724212 -0.000671510 -0.002665833 0.000037779 -0.000690234 0.002589745 -0.000611997 0.002651762 -0.000462694 0.001168234 0.002660284 0.000750290 0.001020863 0.005026727 -0.012756008 -0.001206836 0.005040672 0.012055491 -0.004318223 0.173206453 0.032597841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1351.34421821409 -1351.34424631082 -0.000028096734 -1351.34422842094 0.000017889876 -1351.34425132473 -0.000022903791 -1351.34425221859 -0.000000893852 -1351.34425223064 -0.000000012053 -1351.34425223675 -0.000000006109 -1351.34425223788 -0.000000001135 -1351.34425223799 -0.000000000109 -1351.34425223801 -0.000000000021 -1351.34425224 10 1.345758781030e+03 -6.453329107788e+03 2.114482160540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.303517 -18.774766 -18.774659 -18.767323 -18.767311 -14.061563 -14.035746 -10.031956 -10.031839 -9.960630 -9.947598 -9.946111 -9.945817 -9.941839 -9.941819 -9.940698 -9.940409 -9.921780 -9.914877 -9.908353 -9.907669 -7.894727 -5.914404 -5.913636 -5.911323 -0.991274 -0.978396 -0.973454 -0.891545 -0.882544 -0.822152 -0.814422 -0.761826 -0.747950 -0.718947 -0.713623 -0.681123 -0.642011 -0.623451 -0.602249 -0.572958 -0.566771 -0.550772 -0.538252 -0.520679 -0.481473 -0.479194 -0.466950 -0.459446 -0.457075 -0.439226 -0.435971 -0.433824 -0.430045 -0.416793 -0.412047 -0.398301 -0.393070 -0.387873 -0.384831 -0.378542 -0.375490 -0.361183 -0.351970 -0.348728 -0.340129 -0.338276 -0.336595 -0.317558 -0.310987 -0.309246 -0.296453 -0.277845 -0.262260 -0.260234 -0.249873 -0.247387 -0.244549 -0.241484 -0.239802 -0.237443 -0.229030 -0.126919 -0.088879 -0.082142 -0.041637 -0.026212 -0.013871 0.010041 0.011323 0.047850 0.067413 0.074189 0.080331 0.085215 0.094052 0.095596 0.103670 0.104997 0.111861 0.115188 0.117249 0.125190 0.131981 0.134945 0.135891 0.146488 0.148480 0.153292 0.164792 0.179866 0.182328 0.182524 0.185714 0.187681 0.201729 0.205980 0.211790 0.214395 0.219033 0.231948 0.239022 0.245381 0.261652 0.264278 0.266568 0.274122 0.275944 0.287095 0.288973 0.291049 0.302845 0.307664 0.314205 0.320654 0.325722 0.330381 0.337954 0.342868 0.346356 0.354803 0.356942 0.374527 0.375031 0.381011 0.405753 0.408662 0.414886 0.419613 0.422902 0.423968 0.428707 0.431464 0.432518 0.437662 0.456062 0.463820 0.469970 0.483880 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0.85885 0.87064 1.02301 0.96800 0.97959 0.38397 0.21622 0.42938 1.17429 0.81424 0.72289 0.62767 0.85357 0.92374 0.87982 0.04411 0.20142 0.12783 1.17429 0.81421 0.72552 0.61924 0.85247 0.93255 0.87589 0.04152 0.21196 0.12956 1.17431 0.81422 0.72381 0.62977 0.84193 0.92423 0.88440 0.04444 0.20841 0.13576 1.17430 0.81423 0.73305 0.64892 0.75549 0.98265 0.90413 0.02314 0.19697 0.13861 1.17426 0.81425 0.72234 0.62737 0.84369 0.94878 0.87984 0.03087 0.17328 0.10155 1.17443 0.81399 0.73215 0.76377 0.74264 0.97018 0.90081 0.05985 0.29720 0.14341 1.17454 0.81388 0.79228 0.23462 0.88236 0.85066 0.75413 0.15998 0.08431 0.17048 1.17454 0.81388 0.79208 0.23610 0.88463 0.84463 0.75822 0.15405 0.09416 0.16439 1.17431 0.81377 0.75043 0.49871 0.89703 0.91858 0.80662 -0.00548 -0.22298 0.19024 1.17431 0.81377 0.75041 0.49891 0.89551 0.92315 0.80353 -0.00481 -0.22793 0.19228 1.17439 0.81402 0.75540 0.55946 0.88921 0.95898 0.76024 0.06475 0.18417 0.19300 1.17439 0.81402 0.75540 0.55928 0.88931 0.95858 0.76059 0.06541 0.18289 0.19400 1.17444 0.81415 0.75936 0.52494 0.91256 0.91471 0.76716 0.12835 -0.01104 0.22663 1.17444 0.81415 0.75935 0.52495 0.91121 0.91840 0.76476 0.12214 0.00693 0.21507 0.51296 0.27997 0.51288 0.28019 0.51282 0.26494 0.51275 0.26117 0.51312 0.27961 0.51314 0.27894 0.50942 0.24887 0.50973 0.24927 0.50901 0.25296 0.50893 0.25284 0.50533 0.21652 0.50533 0.21642 0.51083 0.21910 0.51084 0.21911 0.51417 0.24647 0.51417 0.24649 0.48636 0.18074 0.48637 0.18079 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.994110 -0.199675 -0.199741 -0.557056 -0.557140 -0.219210 -0.720071 -0.369579 -0.377214 -0.381290 -0.371490 -0.316239 -0.598422 0.082757 0.083303 0.178767 0.180870 -0.353629 -0.353869 -0.211246 -0.211389 0.207071 0.206931 0.222238 0.226089 0.207272 0.207923 0.241706 0.241004 0.238030 0.238232 0.278147 0.278248 0.270072 0.270047 0.239357 0.239345 0.332899 0.332841 0.00000 1.65012596e+00 2.29791774e-01 1.69738910e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1942 0.5841 4.3143 6.0453 -115.1190 -146.7760 -132.9556 -2.0555 -17.8941 1.5442 16.4979 -15.1591 -1.3387 -2.0555 -17.8941 1.5442 475.9885 8.9256 -30.8546 102.1398 36.7937 268.0999 75.3630 -7.7323 18.3900 -3.1636 -17187.8074 -1118.1694 -649.2633 -186.0066 -1269.8271 5.4640 26.2422 189.8573 5.6748 -3624.3014 -3481.6543 -268.3983 20.0072 34.8255 17.2201 0 -1351.3442522 8.203E-9 2.363E-5 12.265771,-11.2704532,-0.9953177,-1.528237,-13.3038473,1.148038 C01 [X(C14H18N2O4S1)] 1.650126 0.2297918 1.6973891 @ -0.000008317 -0.000011974 -0.000044876 -0.000024801 -0.000066431 0.000003012 -0.000033119 0.000061231 -0.000020013 0.000001197 -0.000010180 0.000020049 0.000000053 0.000012154 0.000031188 0.000000590 -0.000000372 0.000004698 -0.000034073 0.000008053 -0.000009739 -0.000003958 -0.000005847 -0.000004276 -0.000001365 -0.000001062 0.000006703 0.000029394 0.000001080 -0.000005180 -0.000026208 -0.000011269 -0.000025756 -0.000041145 0.000001458 0.000032501 0.000052298 -0.000000364 -0.000005105 0.000046247 0.000096504 0.000029924 0.000060242 -0.000103036 0.000007022 -0.000018863 -0.000057462 -0.000004663 -0.000024831 0.000056147 -0.000012988 0.000028041 0.000022796 0.000008126 0.000026880 -0.000015680 0.000001401 -0.000016876 -0.000018420 -0.000001348 -0.000017545 0.000025495 -0.000013209 0.000000536 -0.000004790 0.000007981 -0.000000114 -0.000007920 -0.000000584 0.000001546 0.000004025 0.000003426 0.000000841 0.000000826 -0.000004553 -0.000001440 0.000004642 0.000002815 -0.000002509 0.000003701 -0.000005908 0.000005371 -0.000008135 0.000012009 0.000004524 -0.000008352 0.000002509 0.000006938 -0.000006349 0.000002255 0.000005121 -0.000002337 -0.000007279 -0.000013791 0.000007763 -0.000002388 -0.000012081 0.000004148 -0.000009315 -0.000011790 0.000001440 0.000006684 -0.000012461 0.000001943 -0.000017256 0.000006516 0.000019164 0.000004808 0.000006603 -0.000005812 -0.000004983 0.000011992 0.000023236 0.000008545 0.000010358 -0.000010014 0.000003762 292.2257999999998 AuxInfo=1/0/N:8,10,20,21,9,12,18,19,11,13,16,17,14,15,7,6,2,3,4,5,1/E:(3,4)(7,8)(11,12)(13,14)(17,18)(19,20)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:39SO1O1O1O1NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s8;s8;s6s9;s10;s1s12;s2s6;s3s6;s14;s15s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000242808 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H18N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2257999999998 0 1 AuxInfo=1/0/N:8,10,20,21,9,12,18,19,11,13,16,17,14,15,7,6,2,3,4,5,1/E:(3,4)(7,8)(11,12)(13,14)(17,18)(19,20)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:39SO1O1O1O1NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s8;s8;s6s9;s10;s1s12;s2s6;s3s6;s14;s15s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27922.inp" -scrdir="/scratch/" chk=000242808-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242808 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000147 0.000038 0.076144 0.027358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.019465e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1641.7439379845 254 588 254 82 82 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2257999999998 AuxInfo=1/0/N:8,10,20,21,9,12,18,19,11,13,16,17,14,15,7,6,2,3,4,5,1/E:(3,4)(7,8)(11,12)(13,14)(17,18)(19,20)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:39SO1O1O1O1NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s8;s8;s6s9;s10;s1s12;s2s6;s3s6;s14;s15s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.883350 0.000000 9.781071 4.709150 0.000000 1.629276 10.493664 9.740953 0.000000 1.629321 9.840994 10.412956 2.849427 0.000000 9.238743 2.379959 2.379520 9.531295 9.537632 0.000000 1.855793 11.122455 11.000327 2.817147 2.816299 10.524432 0.000000 5.395971 4.840295 4.774568 5.737046 5.737574 3.870076 6.808890 0.000000 6.765105 3.697586 3.613631 7.145876 7.150658 2.509225 8.015323 1.544148 0.000000 4.252910 5.912178 5.802721 4.799508 4.805055 5.076633 5.448121 1.545682 2.568073 0.000000 7.949185 2.974236 2.971869 8.202952 8.206166 1.470105 9.345223 2.555767 1.546003 3.939704 0.000000 2.834384 7.163126 7.069877 3.383774 3.385237 6.405940 4.293970 2.565717 3.946699 1.550322 5.121367 0.000000 1.927333 8.296207 8.181750 2.887835 2.888604 7.608777 2.918007 3.913303 5.100403 2.532334 6.433501 1.527804 0.000000 10.048410 1.256243 3.565831 10.514438 10.196930 1.426307 11.277860 4.783589 3.425617 5.897529 2.557774 7.247605 8.390849 0.000000 9.997925 3.565670 1.256405 10.144123 10.478218 1.425813 11.217419 4.750208 3.380185 5.842548 2.556331 7.201376 8.334093 2.364806 0.000000 11.293996 2.494681 3.591155 11.712144 11.548430 2.330100 12.444486 6.035499 4.570359 7.067995 3.757407 8.491712 9.566731 1.499375 2.366148 0.000000 11.267196 3.590920 2.495039 11.514919 11.698378 2.329998 12.411768 6.019768 4.550113 7.040647 3.756922 8.468193 9.537021 2.366089 1.499566 1.416651 0.000000 12.484969 3.203950 4.881956 12.988320 12.679829 3.707421 13.574896 7.310044 5.848115 8.276535 5.094382 9.714393 10.733795 2.631468 3.706441 1.402532 2.459252 0.000000 12.435624 4.881529 3.204661 12.624689 12.956295 3.707319 13.513799 7.283641 5.815907 8.228966 5.093719 9.672554 10.679856 3.706246 2.631838 2.459065 1.402508 2.880314 0.000000 13.557645 4.592648 5.270324 13.991024 13.858277 4.687198 14.598031 8.384817 6.878432 9.312513 6.144440 10.786931 11.767748 3.864952 4.277123 2.413435 2.798951 1.419764 2.469834 0.000000 13.535246 5.269676 4.593363 13.826153 13.983546 4.687133 14.570031 8.373457 6.864928 9.291681 6.144147 10.768355 11.743502 4.276781 3.865304 2.798737 2.413502 2.469740 1.419808 1.417920 0.000000 5.476346 4.656616 5.445902 5.942391 5.496379 4.156724 6.993196 1.109246 2.182444 2.179739 2.786425 2.789921 4.201474 4.859728 5.255523 6.251553 6.440615 7.459065 7.779283 8.645402 8.783196 0.000000 5.474477 5.478919 4.610512 5.494857 5.935388 4.152887 6.995111 1.109345 2.181742 2.179561 2.782378 2.788156 4.204184 5.270957 4.835543 6.446167 6.238444 7.791110 7.439422 8.786350 8.634962 1.778914 0.000000 6.975736 3.254410 4.261073 7.584930 7.248707 2.750385 8.092028 2.184267 1.107337 2.810670 2.175614 4.250518 5.232841 3.217381 3.761583 4.389745 4.641700 5.515739 5.920232 6.625778 6.795389 2.534822 3.098902 0.000000 6.970445 4.357127 3.123217 7.235148 7.584995 2.749605 8.088952 2.183658 1.107152 2.806560 2.175501 4.246094 5.230539 3.816165 3.150685 4.667510 4.359885 5.962002 5.467949 6.812587 6.605351 3.098895 2.535793 1.785025 0.000000 4.560322 5.655150 6.232221 5.414627 4.933004 5.208059 5.538222 2.180284 2.797459 1.109088 4.233386 2.189234 2.761915 5.788258 6.078398 6.961729 7.108360 8.054694 8.310932 9.136771 9.248987 2.531216 3.094463 2.583540 3.134733 0.000000 4.560465 6.348076 5.514801 4.921600 5.420460 5.203089 5.542607 2.180067 2.795122 1.108929 4.229367 2.189111 2.767970 6.135788 5.716826 7.134821 6.923256 8.360939 7.991062 9.267827 9.105713 3.094345 2.532012 3.137110 2.576644 1.779889 0.000000 8.031178 2.630550 3.949947 8.377769 8.067103 2.085508 9.504377 2.809100 2.188774 4.248159 1.104966 5.263068 6.635597 2.661928 3.383166 4.061167 4.371033 5.270410 5.752459 6.461080 6.660418 2.583249 3.138368 2.522695 3.094932 4.437733 4.781480 0.000000 8.022145 3.924375 2.674706 8.055170 8.368371 2.088578 9.497839 2.804806 2.187658 4.242223 1.105199 5.255268 6.630038 3.369978 2.686165 4.366960 4.073145 5.744093 5.287140 6.659120 6.470108 3.138541 2.573990 3.094439 2.523276 4.779914 4.428542 1.799211 0.000000 2.990937 7.040062 7.538513 3.726469 2.965764 6.582526 4.584795 2.797567 4.237760 2.186446 5.240456 1.106918 2.167671 7.297448 7.543253 8.645497 8.771056 9.825761 10.049483 10.989156 11.088261 2.563485 3.117938 4.441163 4.781467 2.541717 3.102295 5.146724 5.440927 0.000000 2.986028 7.614055 6.959786 2.959557 3.720609 6.583590 4.582053 2.803326 4.240009 2.186207 5.243526 1.106974 2.167772 7.581308 7.258562 8.789628 8.624957 10.082357 9.788964 11.101584 10.971517 3.129821 2.567837 4.787441 4.436675 3.102257 2.536203 5.454106 5.141753 1.785427 0.000000 2.427515 8.230831 8.614924 3.748367 2.979421 7.819825 2.964710 4.305179 5.341089 2.877235 6.729627 2.220792 1.101595 8.438022 8.628269 9.618566 9.719191 10.694582 10.877905 11.763921 11.846310 4.476753 4.828959 5.242061 5.542107 2.659019 3.218441 6.860136 7.090576 2.542631 3.117072 0.000000 2.427355 8.730986 8.099472 2.978634 3.748782 7.816177 2.964584 4.306064 5.338350 2.872810 6.728412 2.220651 1.101584 8.684179 8.371090 9.745214 9.579729 10.929302 10.627607 11.864897 11.729134 4.827629 4.485485 5.538388 5.236717 3.202606 2.660280 7.094821 6.856649 3.117185 2.545602 1.816929 0.000000 12.665659 3.063606 5.767252 13.277732 12.733729 4.243917 13.747007 7.600335 6.209939 8.542342 5.494049 9.940397 10.944326 2.936291 4.539928 2.176554 3.452385 1.094466 3.974729 2.200909 3.468633 7.612791 8.179691 5.735608 6.474740 8.213897 8.739942 5.475170 6.255292 9.948821 10.391918 10.816852 11.227362 0.000000 12.580124 5.767078 3.064697 12.645651 13.214643 4.244022 13.640797 7.555830 6.156686 8.461257 5.493257 9.868538 10.851223 4.539977 2.936943 3.452309 2.176629 3.974727 1.094461 3.468616 2.200805 8.157600 7.581873 6.406255 5.655619 8.651630 8.108309 6.271573 5.501016 10.334854 9.886162 11.134057 10.705645 5.069103 0.000000 14.510444 5.358127 6.360290 14.997185 14.771801 5.725027 15.514809 9.382972 7.880249 10.279842 7.167122 11.759004 12.709524 4.790768 5.371060 3.410612 3.894046 2.180181 3.454198 1.095230 2.175576 9.602182 9.826538 7.552824 7.840144 10.040542 10.252906 7.416651 7.716411 11.933032 12.115461 12.651518 12.820671 2.535644 4.365918 0.000000 14.473638 6.359646 5.358946 14.726007 14.977846 5.724984 15.468449 9.365148 7.859537 10.246648 7.166735 11.729047 12.670027 5.370743 4.791182 3.893852 3.410685 3.454096 2.180249 2.175531 1.095250 9.819541 9.587822 7.813180 7.522012 10.219492 9.994332 7.720411 7.428503 12.093097 11.905418 12.785883 12.599171 4.365958 2.535496 2.492017 0.000000 2.381636 11.528697 11.755329 3.510952 2.723999 11.116573 1.034816 7.395282 8.617389 6.067763 9.926293 4.888109 3.578090 11.784407 11.896185 12.996482 13.057396 14.085177 14.199203 15.158793 15.211005 7.450800 7.654720 8.611877 8.784893 6.038836 6.290803 9.991595 10.138337 4.976088 5.272529 3.396763 3.829052 14.185473 14.384287 16.047796 16.134358 0.000000 2.381988 11.871385 11.402535 2.725634 3.510788 11.113596 1.034796 7.395419 8.615249 6.065294 9.925088 4.887858 3.577720 11.951922 11.720317 13.084821 12.958762 14.254006 14.017851 15.232332 15.123994 7.655187 7.454020 8.785096 8.605052 6.283035 6.038210 10.145240 9.984500 5.276371 4.973501 3.828755 3.395887 14.483593 14.072258 16.173578 15.993861 1.720201 0.000000 C14H18N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2257999999998 AuxInfo=1/0/N:8,10,20,21,9,12,18,19,11,13,16,17,14,15,7,6,2,3,4,5,1/E:(3,4)(7,8)(11,12)(13,14)(17,18)(19,20)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:39SO1O1O1O1NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s8;s8;s6s9;s10;s1s12;s2s6;s3s6;s14;s15s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9194310 0.0636383 0.0620390 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= 13861 NPrTT= 69872 LenC2= 10243 LenP2D= 31959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.81D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 232 232 232 232 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1350.55537608565 -1350.02390868646 0.531467399189 -1350.86880075442 -0.844892067953 -1350.62263855215 0.246162202263 -1351.30229636064 -0.679657808485 -1351.30291260509 -0.000616244455 -1351.34224511177 -0.039332506678 -1351.34402180726 -0.001776695486 -1351.34412371915 -0.000101911897 -1351.34414490140 -0.000021182247 -1351.34415429348 -0.000009392078 -1351.34415059945 0.000003694031 -1351.34414858613 0.000002013315 -1351.34415112174 -0.000002535605 -1351.34415106256 0.000000059176 -1351.34415115364 -0.000000091078 -1351.34415115810 -0.000000004465 -1351.34415115949 -0.000000001388 -1351.34415115958 -0.000000000084 -1351.34415115953 0.000000000044 -1351.34415116 20 1.345759129872e+03 -6.453329760814e+03 2.114482541798e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712570. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 5.97D+02 1.58D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 3.89D+02 3.49D+00. 117 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.10D+00 1.71D-01. 117 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 5.48D-04 2.90D-03. 84 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 5.25D-08 2.88D-05. 13 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 5.20D-12 3.02D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.46D-15 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 568 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.000 0.403 201.243 -24.767 1.071 137.913 412.718 -0.387 543.437 -62.721 7.229 266.773 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2847.500S 2018-01-16T15:36:27.000+01:00 -88.30351 -18.77477 -18.77466 -18.76733 -18.76731 -14.06155 -14.03574 -10.03195 -10.03183 -9.96063 -9.94759 -9.94610 -9.94581 -9.94183 -9.94182 -9.94069 -9.94040 -9.92178 -9.91487 -9.90835 -9.90766 -7.89472 -5.91440 -5.91363 -5.91132 -0.99127 -0.97840 -0.97345 -0.89154 -0.88255 -0.82215 -0.81442 -0.76182 -0.74795 -0.71894 -0.71362 -0.68112 -0.64201 -0.62345 -0.60225 -0.57296 -0.56677 -0.55077 -0.53825 -0.52068 -0.48147 -0.47919 -0.46695 -0.45944 -0.45707 -0.43922 -0.43597 -0.43382 -0.43004 -0.41679 -0.41204 -0.39830 -0.39307 -0.38787 -0.38483 -0.37854 -0.37549 -0.36118 -0.35197 -0.34872 -0.34013 -0.33827 -0.33659 -0.31755 -0.31099 -0.30924 -0.29645 -0.27784 -0.26225 -0.26023 -0.24987 -0.24739 -0.24455 -0.24148 -0.23980 -0.23744 -0.22903 -0.12692 -0.08888 -0.08214 -0.04163 -0.02621 -0.01387 0.01004 0.01133 0.04785 0.06742 0.07419 0.08034 0.08522 0.09405 0.09560 0.10368 0.10500 0.11186 0.11519 0.11725 0.12520 0.13199 0.13495 0.13590 0.14650 0.14849 0.15330 0.16480 0.17987 0.18234 0.18253 0.18572 0.18769 0.20173 0.20602 0.21180 0.21439 0.21904 0.23195 0.23904 0.24538 0.26167 0.26429 0.26659 0.27414 0.27594 0.28710 0.28899 0.29105 0.30286 0.30770 0.31421 0.32066 0.32573 0.33038 0.33795 0.34287 0.34636 0.35480 0.35698 0.37452 0.37506 0.38104 0.40575 0.40868 0.41490 0.41963 0.42291 0.42397 0.42873 0.43148 0.43253 0.43766 0.45607 0.46383 0.46997 0.48389 0.50108 0.50242 0.50812 0.52432 0.53508 0.53735 0.54440 0.56014 0.56135 0.59205 0.59691 0.60064 0.63161 0.63509 0.64491 0.66462 0.66492 0.67920 0.69175 0.72890 0.74037 0.74430 0.76808 0.76921 0.77416 0.78257 0.78862 0.81218 0.83547 0.84647 0.86151 0.87928 0.88259 0.89415 0.90311 0.90951 0.92127 0.92721 0.94297 0.95241 0.97627 0.98171 0.98799 0.99126 0.99785 1.01551 1.04239 1.06120 1.07101 1.07845 1.09014 1.13105 1.14348 1.15385 1.15479 1.15690 1.18005 1.18755 1.20153 1.23584 1.27967 1.31793 1.34801 1.37503 1.43438 1.44189 1.50588 1.53819 1.66516 1.71660 5.05841 5.06695 5.10522 7.28502 22.24827 22.45975 22.47051 22.53232 22.54173 22.55435 22.55954 22.57629 22.61895 22.65194 22.66145 22.66521 22.66534 22.76416 31.37802 31.48747 41.41655 41.43016 41.52550 41.54695 191.51146 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.994235 -0.199672 -0.199764 -0.557083 -0.557164 -0.219255 -0.720082 -0.369544 -0.377130 -0.381241 -0.371446 -0.316232 -0.598476 0.082729 0.083365 0.178802 0.180901 -0.353628 -0.353891 -0.211268 -0.211386 0.207048 0.206909 0.222203 0.226060 0.207250 0.207904 0.241687 0.240976 0.238032 0.238225 0.278147 0.278251 0.270069 0.270043 0.239366 0.239340 0.332889 0.332831 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O N N C C C C C C C C C C C C C C 0.994235 -0.199672 -0.199764 -0.557083 -0.557164 -0.219255 -0.054362 0.044413 0.071134 0.033913 0.111217 0.160024 -0.042079 0.082729 0.083365 0.178802 0.180901 -0.083559 -0.083848 0.028098 0.027954 0.00000 -1.61985885e+00 -1.08528271e-01 1.73806348e+00 2.82000328e+02 4.02973776e-01 2.01243422e+02 -2.47666655e+01 1.07115600e+00 1.37912517e+02 -11.6319 -4.5766 -2.2164 -0.0022 0.0011 0.0014 6.0541 12.3534 17.1619 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.2425 12.3158 16.9374 22.8359 55.4914 58.2291 67.9006 98.9770 120.2904 129.9666 135.2602 137.5315 146.4037 168.0146 187.4729 229.2029 230.2312 240.5575 262.2131 273.5012 292.8367 310.1066 337.0364 372.4839 402.0540 410.9680 449.4849 455.7280 503.1866 522.9653 540.5228 598.7430 613.9631 658.9076 676.7630 699.9123 717.0232 734.6820 751.5955 781.0436 785.5244 795.9650 804.2579 827.5081 831.7508 870.6997 901.0097 906.8495 945.7034 961.0970 974.6354 1000.1570 1006.2880 1012.6803 1023.2802 1024.7118 1044.4114 1062.1525 1072.5961 1074.8253 1083.7684 1110.1076 1167.7562 1170.6700 1194.6238 1203.1470 1222.2957 1238.6146 1261.2995 1280.4856 1283.8858 1292.1068 1301.9381 1308.7086 1331.3654 1338.1803 1348.3381 1357.5496 1372.6387 1408.3392 1416.0785 1446.8444 1453.3723 1455.7159 1465.3881 1467.8112 1478.4730 1488.5454 1535.6084 1614.8569 1617.6516 1627.7186 1676.5281 2961.9982 2969.0992 2985.9848 2995.0942 3003.1847 3011.9000 3025.5171 3047.2738 3051.6213 3062.0719 3081.2055 3139.4988 3142.2187 3152.9586 3164.4989 3174.4837 3354.8646 3518.0928 7.3952 6.8821 4.0846 5.7063 5.9888 3.1680 1.8780 8.9865 2.3019 1.9295 5.3438 4.9810 1.5683 8.7667 5.4863 5.1231 4.3284 2.8124 3.2199 2.3005 6.8623 8.5059 9.3662 4.7913 5.1370 3.2214 4.2341 4.8812 4.1820 7.2110 6.3428 7.0732 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