Gaussian 09 GINC-KIMIK2069 CBGUSER 000287612 EM64L-G09RevD.01 15-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 206.1332999999999 0 1 AuxInfo=1/0/N:16,10,11,7,9,8,13,15,5,6,14,12,4,3,2,1/CRV:8.3,12.3,13.2,14.1/rA:35OOO1N2CCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s6;s7;s9s10;s4s6;s8;s1s12s13;s1s3;s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2166.inp" -scrdir="/scratch/" chk=000287612.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 000287612 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 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 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 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 15 16 16 16 14 15 4 32 15 12 6 7 8 17 9 12 18 10 19 20 13 21 22 11 23 24 11 25 26 27 28 14 14 29 30 31 16 33 34 35 1.4707 1.3779 1.3945 1.0137 1.2079 1.2983 1.554 1.5407 1.5411 1.1167 1.5387 1.5196 1.1232 1.534 1.1059 1.1068 1.5313 1.1085 1.1058 1.5331 1.1072 1.1079 1.5345 1.1072 1.1059 1.1069 1.1062 1.523 1.5286 1.1088 1.1101 1.1162 1.4889 1.102 1.1017 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 2 6 6 6 7 7 8 5 5 5 9 9 12 5 5 5 10 10 19 5 5 5 13 13 21 6 6 6 11 11 23 7 7 7 11 11 25 9 9 9 10 10 27 4 4 6 8 8 8 14 14 29 1 1 1 12 12 13 1 1 3 15 15 15 33 33 34 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 32 12 7 8 17 8 17 17 9 12 18 12 18 18 10 19 20 19 20 20 13 21 22 21 22 22 11 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 6 14 14 14 29 30 29 30 30 12 13 31 13 31 31 3 16 16 33 34 35 34 35 35 117.8199 102.5135 113.9146 110.0467 110.5055 108.3062 110.1885 108.7382 109.0061 110.6704 108.8945 108.7957 113.3336 108.8621 106.1037 111.3227 109.7855 110.0616 109.8313 109.7039 105.9967 111.5691 109.8907 110.0421 109.2379 109.7814 106.1716 110.9983 109.8827 110.0543 110.1866 110.0593 105.5202 111.1228 109.8797 109.8892 109.7735 110.0179 106.0313 111.1651 109.978 109.7234 109.8829 109.9832 105.9773 119.9565 125.0812 114.9593 111.8062 110.4832 110.2922 109.0174 109.2706 105.7814 102.8831 109.9239 107.5517 111.545 112.5621 111.9004 122.0214 108.7013 129.2772 110.543 112.4966 110.7926 107.6722 107.1298 107.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 15 15 15 14 14 32 2 2 7 7 7 8 8 8 17 17 17 6 6 6 8 8 8 17 17 17 6 6 6 7 7 7 17 17 17 5 5 5 12 12 12 18 18 18 5 5 9 9 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 4 4 4 6 6 6 8 8 8 29 29 29 30 30 30 1 1 1 3 3 3 1 1 1 1 1 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 15 15 4 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 12 13 31 3 16 12 6 14 9 12 18 9 12 18 9 12 18 10 19 20 10 19 20 10 19 20 13 21 22 13 21 22 13 21 22 11 23 24 11 23 24 11 23 24 4 14 4 14 4 14 11 25 26 11 25 26 11 25 26 14 29 30 14 29 30 14 29 30 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 9 27 28 1 13 31 1 13 31 1 12 31 1 12 31 1 12 31 33 34 35 33 34 35 160.9859 -80.0932 41.9635 1.7929 -178.3054 179.2791 -179.7363 0.9186 56.5937 -178.1961 -62.9709 178.5104 -56.2794 58.9458 -62.1513 63.0589 178.2841 -56.4313 -178.2645 65.4298 -178.5361 59.6307 -56.675 62.0484 -59.7848 -176.0905 57.8478 -63.4713 179.9602 179.681 58.3619 -58.2066 -61.0665 177.6144 61.046 -56.7748 -178.9065 65.313 -179.4366 58.4317 -57.3488 62.7499 -59.3818 -175.1623 -124.7253 54.6836 -1.0854 178.3235 118.3212 -62.2699 56.2478 -65.4437 178.254 178.0543 56.3628 -59.9395 -65.8207 172.4878 56.1856 -54.7394 66.8692 -176.5373 66.9582 -171.4332 -54.8397 -177.0019 -55.3933 61.2002 56.2591 -65.6656 178.137 178.2137 56.2891 -59.9084 -65.8258 172.2495 56.052 -55.7895 66.1905 -177.516 65.964 -172.0561 -55.7626 -177.7208 -55.7409 60.5526 -115.1672 127.0491 0.3017 65.4586 -52.3251 -179.0725 -62.8009 50.6574 177.7647 174.7492 -71.7925 55.3148 59.583 173.0413 -59.8515 119.0892 -1.3142 -122.3071 -61.0184 178.5782 57.5853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8404 LenP2D= 27893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.19D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00468 0.00492 0.00557 0.00576 0.00628 0.00741 0.00911 0.00984 0.01368 0.01624 0.01775 0.01974 0.02604 0.02718 0.03101 0.03596 0.03718 0.03762 0.04089 0.04233 0.04283 0.04376 0.04665 0.04789 0.04817 0.04903 0.05052 0.05443 0.05503 0.05713 0.05824 0.06791 0.06970 0.07376 0.07409 0.07678 0.08010 0.08041 0.08057 0.08116 0.08207 0.08218 0.08243 0.08683 0.10634 0.11059 0.12040 0.13181 0.13616 0.14972 0.15259 0.15588 0.16024 0.16243 0.16487 0.18212 0.19652 0.20177 0.20991 0.22541 0.24784 0.25115 0.26173 0.26917 0.27438 0.27483 0.27719 0.28295 0.28469 0.28868 0.28920 0.29280 0.30005 0.31062 0.31652 0.31964 0.32061 0.32564 0.32724 0.32763 0.32832 0.32884 0.32909 0.32935 0.32937 0.33007 0.33038 0.33050 0.33077 0.33469 0.33515 0.33565 0.34321 0.36889 0.45723 0.46901 0.49923 0.72144 0.91264 RFO step: Lambda=-3.03632170D-06. 1 2 3 0.00181751 0.00000241 0.00000000 0.00000227 0.00000196 0.00000196 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 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 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 D107 2.85741 2.65028 2.78919 1.87331 2.36659 2.48422 2.96381 2.92421 2.92414 2.10424 2.92147 2.87326 2.10499 2.92102 2.09435 2.09931 2.91668 2.09512 2.09279 2.92029 2.08923 2.09349 2.92322 2.09714 2.09240 2.09801 2.09209 2.86829 2.91527 2.09540 2.08785 2.08089 2.86207 2.08615 2.07706 2.08545 2.02368 1.77543 1.94848 1.92234 1.93625 1.87000 1.95151 1.88815 1.89285 1.94580 1.90530 1.85566 1.99697 1.89469 1.85802 1.95741 1.90880 1.89992 1.92585 1.90711 1.86213 1.95773 1.90243 1.91330 1.90894 1.91317 1.86596 1.93830 1.91496 1.90521 1.93230 1.91742 1.85362 1.93756 1.90736 1.92152 1.90544 1.92527 1.86514 1.94461 1.91002 1.91663 1.90412 1.92342 1.86317 2.05973 2.18359 2.03893 1.95326 1.91804 1.94806 1.87176 1.90176 1.86743 1.83373 1.91508 1.88271 1.93084 1.95461 1.94286 2.15286 1.93366 2.19665 1.90333 1.94443 1.90911 1.91332 1.87192 1.92023 2.70258 -1.50446 0.61482 0.03083 -3.10606 3.13073 3.11652 0.02311 0.96088 -3.09904 -1.10109 3.13104 -0.92888 1.06907 -1.08901 1.13425 3.13220 -0.96007 -3.10244 1.15238 -3.12141 1.01941 -1.00896 1.07854 -1.06383 -3.09219 0.97591 -1.14077 3.10551 3.12940 1.01272 -1.02418 -1.07332 3.09318 1.05628 -0.97417 -3.11611 1.14249 3.13634 0.99441 -1.03018 1.06421 -1.07773 -3.10232 -2.16599 0.93144 0.02804 3.12546 2.12077 -1.06499 0.97029 -1.13237 3.10734 3.10298 1.00032 -1.04316 -1.13802 3.04251 0.99903 -0.95356 1.12404 -3.09023 1.15937 -3.04620 -0.97729 -3.08324 -1.00563 1.06328 0.97536 -1.13191 3.11145 3.10725 0.99998 -1.03985 -1.13412 3.04180 1.00197 -0.96754 1.14319 -3.09972 1.13626 -3.03619 -0.99591 -3.10241 -0.99168 1.04861 -2.03713 2.18051 0.00205 1.15213 -0.91341 -3.09187 -1.13023 0.88509 3.07021 3.04822 -1.21965 0.96547 1.03263 3.04794 -1.05012 2.08372 -0.03049 -2.15726 -1.05302 3.11595 0.98918 -0.00017 -0.00048 0.00010 -0.00028 -0.00102 -0.00027 -0.00002 0.00000 0.00003 -0.00008 -0.00003 0.00011 -0.00016 0.00005 0.00005 0.00000 0.00011 -0.00001 0.00004 0.00002 0.00005 0.00003 0.00004 0.00003 0.00006 0.00002 0.00005 0.00018 -0.00012 -0.00004 0.00009 -0.00003 -0.00001 0.00006 0.00006 0.00004 -0.00008 -0.00004 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00004 0.00003 0.00000 -0.00009 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00005 0.00010 -0.00015 -0.00006 0.00003 0.00001 0.00001 0.00005 -0.00005 -0.00005 -0.00004 0.00002 0.00013 -0.00005 -0.00003 0.00011 -0.00018 0.00007 0.00012 0.00010 0.00013 -0.00014 -0.00008 -0.00013 -0.00004 0.00007 0.00003 -0.00001 0.00000 -0.00004 0.00007 0.00008 0.00002 -0.00005 -0.00002 0.00000 -0.00007 -0.00004 0.00002 -0.00005 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 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0.00020 -0.00045 0.00032 0.00078 -0.00111 -0.00017 0.00019 0.00015 0.00033 0.00013 -0.00065 -0.00058 -0.00052 -0.00022 0.00100 -0.00001 0.00024 0.00047 -0.00076 0.00029 0.00077 0.00056 0.00092 -0.00106 -0.00033 -0.00088 0.00163 0.00222 0.00206 -0.00024 -0.00035 -0.00278 0.00240 0.00247 -0.00080 -0.00213 -0.00199 -0.00040 -0.00173 -0.00159 -0.00067 -0.00199 -0.00185 0.00076 0.00064 0.00103 0.00024 0.00012 0.00051 0.00048 0.00036 0.00075 0.00002 0.00000 0.00046 0.00059 0.00056 0.00102 0.00039 0.00036 0.00082 0.00074 0.00047 0.00097 0.00195 0.00168 0.00217 0.00223 0.00196 0.00245 0.00154 0.00153 0.00085 0.00083 0.00084 0.00082 -0.00063 -0.00087 -0.00028 -0.00065 -0.00089 -0.00030 -0.00077 -0.00102 -0.00042 0.00177 0.00220 0.00161 0.00169 0.00212 0.00153 0.00147 0.00189 0.00130 -0.00066 -0.00101 -0.00041 -0.00025 -0.00060 0.00000 -0.00089 -0.00124 -0.00064 0.00059 0.00086 0.00054 0.00084 0.00111 0.00078 0.00028 0.00055 0.00022 -0.00127 -0.00083 -0.00189 -0.00124 -0.00080 -0.00185 -0.00041 -0.00085 0.00005 -0.00076 -0.00120 -0.00030 -0.00024 -0.00068 0.00022 -0.00175 -0.00130 -0.00118 -0.00187 -0.00142 -0.00130 -0.00059 -0.00120 -0.00001 -0.00049 -0.00142 -0.00058 -0.00013 0.00003 0.00018 -0.00028 -0.00009 0.00038 -0.00053 0.00014 0.00016 -0.00006 0.00046 -0.00004 0.00012 0.00003 0.00019 0.00008 0.00003 0.00007 0.00022 0.00004 0.00018 0.00067 -0.00046 -0.00015 0.00033 -0.00002 -0.00014 0.00020 0.00020 0.00013 0.00018 -0.00012 0.00018 0.00034 0.00023 -0.00031 -0.00001 -0.00009 -0.00019 0.00028 -0.00067 0.00107 -0.00085 0.00041 -0.00010 0.00022 -0.00011 -0.00001 0.00003 0.00018 -0.00033 0.00019 -0.00011 0.00008 0.00001 0.00024 -0.00045 0.00036 0.00023 0.00008 -0.00007 0.00002 -0.00065 0.00026 0.00010 0.00011 0.00006 0.00013 -0.00069 0.00018 0.00010 -0.00012 0.00022 0.00018 -0.00058 0.00057 0.00059 -0.00117 -0.00025 0.00022 0.00014 0.00059 0.00016 -0.00086 -0.00066 -0.00046 -0.00040 0.00111 0.00004 0.00025 0.00052 -0.00090 0.00038 0.00100 0.00067 0.00118 -0.00134 -0.00041 -0.00113 0.00172 0.00242 0.00221 -0.00052 -0.00013 -0.00284 0.00226 0.00240 -0.00083 -0.00224 -0.00212 -0.00044 -0.00185 -0.00173 -0.00072 -0.00213 -0.00201 0.00080 0.00069 0.00116 0.00026 0.00015 0.00062 0.00056 0.00045 0.00092 0.00014 0.00008 0.00063 0.00074 0.00068 0.00123 0.00050 0.00044 0.00099 0.00078 0.00047 0.00109 0.00213 0.00182 0.00243 0.00250 0.00219 0.00280 0.00165 0.00157 0.00084 0.00076 0.00077 0.00069 -0.00073 -0.00103 -0.00031 -0.00070 -0.00100 -0.00029 -0.00098 -0.00128 -0.00056 0.00183 0.00255 0.00170 0.00182 0.00254 0.00170 0.00143 0.00215 0.00131 -0.00072 -0.00117 -0.00045 -0.00023 -0.00068 0.00004 -0.00106 -0.00151 -0.00079 0.00070 0.00108 0.00061 0.00102 0.00141 0.00093 0.00029 0.00067 0.00020 -0.00126 -0.00090 -0.00210 -0.00117 -0.00081 -0.00201 -0.00049 -0.00092 0.00015 -0.00098 -0.00142 -0.00035 -0.00037 -0.00080 0.00026 -0.00218 -0.00161 -0.00143 -0.00178 -0.00121 -0.00102 2.85681 2.64908 2.78917 1.87282 2.36517 2.48364 2.96368 2.92424 2.92433 2.10396 2.92138 2.87364 2.10446 2.92116 2.09452 2.09925 2.91714 2.09509 2.09291 2.92033 2.08942 2.09357 2.92326 2.09721 2.09262 2.09805 2.09227 2.86896 2.91481 2.09524 2.08818 2.08087 2.86194 2.08635 2.07726 2.08558 2.02386 1.77531 1.94866 1.92268 1.93648 1.86969 1.95150 1.88806 1.89266 1.94608 1.90463 1.85674 1.99612 1.89510 1.85792 1.95763 1.90868 1.89991 1.92588 1.90729 1.86179 1.95792 1.90232 1.91338 1.90895 1.91341 1.86551 1.93867 1.91519 1.90529 1.93222 1.91744 1.85297 1.93782 1.90746 1.92163 1.90549 1.92541 1.86444 1.94479 1.91012 1.91651 1.90433 1.92360 1.86258 2.06030 2.18418 2.03776 1.95301 1.91825 1.94820 1.87235 1.90192 1.86657 1.83307 1.91462 1.88232 1.93195 1.95466 1.94311 2.15338 1.93276 2.19703 1.90433 1.94510 1.91029 1.91199 1.87151 1.91909 2.70429 -1.50204 0.61703 0.03031 -3.10619 3.12789 3.11878 0.02551 0.96005 -3.10128 -1.10321 3.13061 -0.93073 1.06734 -1.08973 1.13212 3.13019 -0.95928 -3.10174 1.15354 -3.12115 1.01957 -1.00833 1.07910 -1.06337 -3.09127 0.97605 -1.14070 3.10614 3.13015 1.01340 -1.02295 -1.07282 3.09362 1.05727 -0.97339 -3.11563 1.14357 3.13847 0.99623 -1.02775 1.06671 -1.07553 -3.09951 -2.16434 0.93301 0.02887 3.12622 2.12154 -1.06430 0.96956 -1.13340 3.10702 3.10227 0.99931 -1.04345 -1.13900 3.04123 0.99846 -0.95174 1.12659 -3.08853 1.16119 -3.04367 -0.97560 -3.08181 -1.00348 1.06459 0.97464 -1.13308 3.11100 3.10702 0.99930 -1.03981 -1.13518 3.04028 1.00118 -0.96684 1.14427 -3.09911 1.13729 -3.03479 -0.99498 -3.10211 -0.99100 1.04880 -2.03839 2.17961 -0.00005 1.15096 -0.91423 -3.09389 -1.13071 0.88417 3.07036 3.04724 -1.22107 0.96512 1.03226 3.04714 -1.04986 2.08154 -0.03210 -2.15868 -1.05480 3.11475 0.98816 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001023 0.000095 0.007671 0.001818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.427457e-06 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 15 16 16 16 14 15 4 32 15 12 6 7 8 17 9 12 18 10 19 20 13 21 22 11 23 24 11 25 26 27 28 14 14 29 30 31 16 33 34 35 1.5121 1.4025 1.476 0.9913 1.2523 1.3146 1.5684 1.5474 1.5474 1.1135 1.546 1.5205 1.1139 1.5457 1.1083 1.1109 1.5434 1.1087 1.1075 1.5454 1.1056 1.1078 1.5469 1.1098 1.1072 1.1102 1.1071 1.5178 1.5427 1.1088 1.1048 1.1012 1.5145 1.1039 1.0991 1.1036 -DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 14 4 2 6 6 6 7 7 8 5 5 5 9 9 12 5 5 5 10 10 19 5 5 5 13 13 21 6 6 6 11 11 23 7 7 7 11 11 25 9 9 9 10 10 27 4 4 6 8 8 8 14 14 29 1 1 1 12 12 13 1 1 3 15 15 15 33 33 34 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 32 12 7 8 17 8 17 17 9 12 18 12 18 18 10 19 20 19 20 20 13 21 22 21 22 22 11 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 6 14 14 14 29 30 29 30 30 12 13 31 13 31 31 3 16 16 33 34 35 34 35 35 115.9484 101.7249 111.6398 110.142 110.939 107.1433 111.8132 108.1831 108.4523 111.4862 109.1658 106.3216 114.418 108.558 106.4565 112.1515 109.3661 108.8572 110.3431 109.2692 106.692 112.1698 109.0012 109.6242 109.374 109.6166 106.9116 111.0567 109.7194 109.1604 110.7125 109.8601 106.2045 111.0139 109.2838 110.0949 109.1734 110.3101 106.8644 111.4181 109.4363 109.8147 109.0978 110.2039 106.7517 118.0137 125.1104 116.822 111.9134 109.8955 111.6156 107.2439 108.9627 106.9958 105.0652 109.726 107.8714 110.6288 111.9911 111.3176 123.3498 110.7908 125.8587 109.0525 111.4075 109.3839 109.6253 107.253 110.021 -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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 15 15 15 14 14 32 2 2 7 7 7 8 8 8 17 17 17 6 6 6 8 8 8 17 17 17 6 6 6 7 7 7 17 17 17 5 5 5 12 12 12 18 18 18 5 5 9 9 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 4 4 4 6 6 6 8 8 8 29 29 29 30 30 30 1 1 1 3 3 1 1 1 1 1 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 14 14 14 15 15 4 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 12 13 31 3 16 12 6 14 9 12 18 9 12 18 9 12 18 10 19 20 10 19 20 10 19 20 13 21 22 13 21 22 13 21 22 11 23 24 11 23 24 11 23 24 4 14 4 14 4 14 11 25 26 11 25 26 11 25 26 14 29 30 14 29 30 14 29 30 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 9 27 28 1 13 31 1 13 31 1 12 31 1 12 31 1 12 31 33 34 35 33 34 154.8462 -86.1995 35.2265 1.7665 -177.964 179.3778 178.5635 1.3242 55.0544 -177.562 -63.0879 179.3956 -53.2209 61.2533 -62.3956 64.9879 179.462 -55.0082 -177.7565 66.0266 -178.8437 58.408 -57.8089 61.7956 -60.9527 -177.1696 55.9154 -65.3615 177.9325 179.3016 58.0247 -58.6813 -61.4966 177.2264 60.5204 -55.8159 -178.5398 65.4597 179.6992 56.9753 -59.0252 60.9748 -61.7491 -177.7496 -124.1018 53.3676 1.6063 179.0758 121.5114 -61.0192 55.5936 -64.8801 178.0372 177.7875 57.3138 -59.7689 -65.2035 174.3228 57.2401 -54.6352 64.4029 -177.0572 66.4273 -174.5347 -55.9947 -176.6566 -57.6185 60.9215 55.8838 -64.8539 178.2728 178.0322 57.2946 -59.5788 -64.9803 174.282 57.4087 -55.436 65.4999 -177.6006 65.103 -173.9611 -57.0616 -177.7548 -56.8189 60.0807 -116.7188 124.9341 0.1176 66.0123 -52.3348 -177.1514 -64.7571 50.7117 175.9101 174.6501 -69.8811 55.3173 59.1653 174.6342 -60.1675 119.3884 -1.7468 -123.6017 -60.3339 178.5309 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 206.1332999999999 AuxInfo=1/0/N:16,10,11,7,9,8,13,15,5,6,14,12,4,3,2,1/CRV:8.3,12.3,13.2,14.1/rA:35OOO1N2CCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s6;s7;s9s10;s4s6;s8;s1s12s13;s1s3;s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.658208 0.000000 2.263386 4.626344 0.000000 3.350297 1.394452 4.923725 0.000000 3.543955 4.608237 5.283217 3.527796 0.000000 2.919480 3.686638 5.014009 2.442282 1.553951 0.000000 4.667070 6.025360 6.481210 4.822908 1.540707 2.535729 0.000000 2.981422 4.891777 4.231370 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3.487480 1.113516 2.174694 2.170216 2.173723 2.801563 2.806482 3.363446 2.764474 2.807016 3.355786 5.552556 6.622895 0.000000 2.642063 4.321806 4.952679 3.131075 2.163922 1.113913 2.770600 2.769794 2.174166 3.340224 2.783474 2.124192 3.345136 2.815793 4.003644 4.526219 3.071220 0.000000 5.455969 6.818296 7.200243 5.653795 2.181791 3.516421 1.108284 2.789797 3.990323 2.192874 3.513236 4.691723 4.230696 5.052029 6.597313 7.293985 2.501361 3.781704 0.000000 4.556652 6.490887 6.585024 5.250272 2.177126 2.828612 1.110909 2.778040 3.395572 2.181005 2.828622 4.192254 4.212478 4.603005 5.730153 6.143745 3.086475 2.584162 1.780360 0.000000 2.740924 5.410285 4.278717 4.633884 2.177327 2.838935 2.781166 1.108692 4.252527 4.214838 4.579869 3.326986 2.178699 2.851330 3.623578 4.303335 3.088332 2.583464 3.108060 2.534065 0.000000 4.046085 5.787361 5.147910 5.081066 2.184479 3.526659 2.795668 1.107459 4.750735 4.240605 5.048217 3.929754 2.180912 3.510360 4.857595 5.809980 2.506059 3.782782 2.564282 3.110588 1.780450 0.000000 4.531066 4.112249 6.675983 2.706555 3.530873 2.183058 3.989109 4.743729 1.105573 3.517976 2.195207 2.814139 5.061495 4.253399 5.867146 6.457967 3.807682 2.515313 5.038330 4.224195 4.934309 5.655251 0.000000 5.011557 4.106861 6.973385 2.707085 2.850750 2.177516 3.398840 4.266946 1.107828 2.841376 2.186003 2.821814 4.626560 4.246455 6.378253 7.259849 2.624043 3.089455 4.228485 4.079446 4.817455 4.953797 1.770076 0.000000 6.271073 6.408216 8.258269 5.057446 2.846968 3.403587 2.180339 4.273048 2.833335 1.109758 2.179930 4.623847 5.314474 5.633759 7.620795 8.397720 2.632154 4.034505 2.505994 3.094554 4.788118 4.449815 3.842108 2.669979 0.000000 6.606757 7.513027 8.740778 6.095151 3.523136 3.991355 2.188921 4.746099 3.515850 1.107248 2.192703 5.460703 6.060013 6.357915 7.918667 8.404977 3.817818 4.157443 2.532944 2.501529 4.878246 4.916724 4.362231 3.851734 1.780595 0.000000 5.229746 6.210350 7.552916 4.771864 3.411924 2.827725 2.828539 4.619764 2.182319 2.179289 1.110218 4.239199 5.612857 5.306826 6.558434 6.849311 4.052069 2.604095 3.839087 2.655039 4.499049 5.300939 2.512423 3.098700 3.091993 2.500220 0.000000 6.362485 6.364478 8.611818 4.898321 4.005579 3.507325 3.510728 5.485307 2.184866 2.191224 1.107088 4.751109 6.355425 6.071810 7.753204 8.254593 4.185906 3.797500 4.357520 3.838821 5.682652 6.063614 2.531240 2.505496 2.501009 2.536562 1.779535 0.000000 3.438258 3.791815 4.017844 3.600093 2.850097 3.427013 4.275825 2.185530 4.658490 5.319643 5.636533 2.809625 1.108836 2.150254 4.141766 5.532168 2.638236 4.039265 4.446489 4.790335 3.096733 2.503254 5.324132 4.562926 5.269674 6.297396 6.086102 6.542606 0.000000 2.722349 4.602499 2.806227 4.519207 3.531474 4.012204 4.760212 2.204368 5.501855 6.071962 6.348921 3.464321 1.104841 2.169860 2.969106 4.249975 3.828523 4.157854 4.928485 4.890473 2.514257 2.548438 6.063478 5.724488 6.304250 6.932534 6.507940 7.379010 1.779432 0.000000 2.126230 2.277193 2.435167 2.686818 4.000386 3.534938 5.487521 3.518309 4.759937 6.349132 6.059748 2.183598 2.197173 1.101159 2.568867 4.018783 4.164920 3.822071 6.056884 5.698177 3.863474 4.352934 4.920695 4.902274 6.522043 7.374435 6.278529 6.925776 2.469436 2.525268 0.000000 4.647168 0.991312 5.396638 1.938004 5.360083 4.366745 6.719457 5.775293 4.583043 6.866074 6.126430 3.079340 4.853596 3.708750 5.363354 6.498180 5.136217 4.997950 7.473617 7.175247 6.308214 6.636639 4.295257 4.291393 6.763157 7.944558 6.604402 6.542425 4.635959 5.569829 3.256897 0.000000 3.127381 5.824026 2.806243 5.982792 6.678195 5.940951 7.596909 5.949060 7.131739 8.558148 7.992808 5.307977 5.353219 4.429268 2.145720 1.103944 7.450252 5.276589 8.290193 7.111846 5.339921 6.812608 6.927890 7.852998 9.227132 9.282423 7.556176 8.904810 6.271980 5.078562 4.427834 6.583628 0.000000 2.430901 5.789789 3.342589 5.500633 5.464223 4.789045 6.136466 4.853466 5.966895 7.090916 6.582443 4.592002 4.705865 3.942423 2.171900 1.099133 6.389652 3.927748 6.855184 5.515310 4.060542 5.736412 5.869530 6.823934 7.872034 7.710969 6.032645 7.530517 5.750586 4.622284 4.386792 6.599167 1.800515 0.000000 3.157759 6.552145 2.790732 6.530977 6.286749 5.943576 7.050856 5.271365 7.310360 8.233600 7.966893 5.561785 4.896230 4.473944 2.149694 1.103573 7.132188 5.232795 7.561959 6.477924 4.505402 5.938681 7.356622 8.055182 8.943155 8.864571 7.507973 8.984435 5.914887 4.400258 4.704846 7.440621 1.777422 1.804584 0.000000 0.7877911 0.3356600 0.2903112 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= 194 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8374 LenP2D= 27729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.21D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -747.736401615751 -747.753907590445 -0.017505974694 -748.000167391673 -0.246259801228 -747.975621995034 0.024545396639 -748.086620150889 -0.110998155855 -748.097045413649 -0.010425262760 -748.098138498552 -0.001093084903 -748.098467730687 -0.000329232135 -748.098479879540 -0.000012148853 -748.098484078250 -0.000004198710 -748.098484148907 -0.000000070657 -748.098484568751 -0.000000419844 -748.098484650077 -0.000000081326 -748.098484693090 -0.000000043013 -748.098484695932 -0.000000002841 -748.098484696044 -0.000000000112 -748.098484696074 -0.000000000030 -748.098484696056 0.000000000018 -748.098484696 18 7.450433838424e+02 -4.128535169998e+03 1.444544791140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.41630353e-01 2.01610380e-01 3.65817006e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 7 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 1 -0.015407401 0.002432521 0.015168792 0.025117129 -0.040686862 -0.009495469 0.048872395 -0.005587260 -0.048028345 -0.036433442 0.006638911 0.014628999 0.002065320 0.010126653 0.001108485 0.001047407 -0.008585093 0.002501265 -0.003532319 -0.000004128 -0.004273315 -0.000857574 0.001153480 -0.002377137 0.001050220 -0.005879694 0.005653819 -0.007188267 0.005071294 0.001532462 -0.005457032 -0.003025439 0.002796825 0.004716876 0.016887432 -0.004770956 0.007650622 0.005858570 -0.010541257 0.003775264 -0.016551511 -0.006004814 -0.033375057 0.005523238 0.036478028 0.005520972 0.009077012 0.018052160 0.001008228 0.000908350 0.002539052 -0.003294780 -0.001131067 -0.006283411 0.000397960 0.000750377 -0.002065496 0.001936912 -0.000271601 0.002210886 -0.001445422 -0.000720476 0.001220513 -0.000632401 0.000125507 -0.001384303 0.000657559 0.000186114 -0.000707449 0.000812851 0.001002659 -0.000993594 0.000730925 -0.001630828 -0.001287358 -0.001282021 0.000994396 0.000505590 0.001508453 0.001886090 0.000716949 -0.000909864 -0.000724807 0.000214580 -0.001155345 -0.001483120 0.001714698 -0.001096382 -0.002877848 0.000869319 -0.007495469 0.004051941 -0.000103119 0.008127816 0.017335928 -0.003688238 0.002637448 -0.000705516 -0.000949338 -0.000430362 -0.001503117 -0.003207697 0.002358780 0.001357893 -0.001751126 0.048872395 0.011528817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -748.109485720334 -748.109647445577 -0.000161725243 -748.109600041781 0.000047403796 -748.109654885915 -0.000054844134 -748.109701156519 -0.000046270604 -748.109698216234 0.000002940286 -748.109701871633 -0.000003655399 -748.109701779893 0.000000091739 -748.109701907062 -0.000000127169 -748.109701908299 -0.000000001237 -748.109701908565 -0.000000000266 -748.109701908634 -0.000000000069 -748.109701908646 -0.000000000012 -748.109701909 13 7.444543976788e+02 -4.097355250563e+03 1.429311734648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.804069 -18.795652 -18.757683 -14.048086 -10.029303 -9.960968 -9.941706 -9.908252 -9.907974 -9.903301 -9.901631 -9.893749 -9.890121 -9.888369 -9.887140 -9.884550 -1.002596 -0.973673 -0.926930 -0.809361 -0.755953 -0.727450 -0.691077 -0.671154 -0.664584 -0.630804 -0.562809 -0.560305 -0.528926 -0.506641 -0.495914 -0.482935 -0.453136 -0.434791 -0.426429 -0.415131 -0.407849 -0.396511 -0.395452 -0.384823 -0.380270 -0.377476 -0.363479 -0.353673 -0.348611 -0.342586 -0.332494 -0.326976 -0.317573 -0.314099 -0.303315 -0.300568 -0.295001 -0.282148 -0.272114 -0.260009 -0.255867 -0.252486 -0.228639 -0.221539 -0.214115 -0.051956 -0.041577 0.017865 0.062277 0.072366 0.088672 0.096822 0.099951 0.106886 0.109831 0.117395 0.126960 0.129453 0.136084 0.139851 0.143822 0.146584 0.156573 0.159102 0.166236 0.170765 0.177568 0.184038 0.186259 0.189236 0.193539 0.199264 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13246 0.85922 0.95399 0.90682 1.06401 1.19011 1.14642 0.24868 0.41288 0.37513 1.13252 0.85925 0.96287 0.93741 1.06487 1.00600 1.30600 0.38326 0.25593 0.53309 1.13254 0.85916 0.97584 0.85984 1.19149 1.06707 1.11735 0.36568 0.37998 0.29717 1.16027 0.82970 0.93081 0.82815 0.88590 0.98549 0.87514 0.13289 0.15341 0.27362 1.17435 0.81408 0.72355 0.55153 0.86928 0.86682 0.87104 0.01881 0.04162 0.09851 1.17430 0.81399 0.72373 0.57475 0.86273 0.88276 0.88733 0.01437 0.08048 0.10076 1.17430 0.81419 0.72242 0.64157 0.86647 0.87976 0.91035 0.09014 0.15556 0.19784 1.17428 0.81419 0.72098 0.65032 0.86169 0.88328 0.91874 0.07642 0.14892 0.21348 1.17427 0.81420 0.72171 0.64208 0.85594 0.88924 0.91940 0.09441 0.12555 0.22240 1.17430 0.81424 0.72256 0.62612 0.88084 0.88773 0.88496 0.14007 0.13509 0.13691 1.17430 0.81423 0.72152 0.63114 0.89065 0.88217 0.88094 0.14414 0.12448 0.14494 1.17441 0.81379 0.76496 0.42160 0.90339 0.87039 0.77544 0.03449 -0.02555 0.20994 1.17427 0.81417 0.72319 0.64734 0.90941 0.88081 0.87809 0.15768 0.13186 0.15258 1.17442 0.81391 0.73892 0.67963 0.91557 0.87716 0.76154 0.08541 0.10246 0.02263 1.17470 0.81405 0.81468 0.21917 0.78491 0.75610 0.87961 0.06808 0.13000 0.05177 1.17417 0.81434 0.72796 0.71390 0.94898 0.91881 0.87774 0.22081 0.20127 0.16186 0.51497 0.26641 0.50917 0.24750 0.51444 0.28576 0.51294 0.29093 0.51193 0.27587 0.51372 0.27581 0.51340 0.26898 0.51198 0.27947 0.51349 0.29118 0.51506 0.28602 0.51360 0.29612 0.51504 0.28270 0.51041 0.26757 0.51171 0.23800 0.50731 0.17197 0.48500 0.14610 0.50261 0.24745 0.50677 0.24398 0.50326 0.25197 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 O O O N 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 H -0.289715 -0.441197 -0.246121 -0.055373 -0.029579 -0.115194 -0.452598 -0.462290 -0.459188 -0.402833 -0.408501 0.057137 -0.469408 -0.171652 0.306936 -0.759859 0.218614 0.243332 0.199799 0.196131 0.212205 0.210472 0.217620 0.208543 0.195337 0.198922 0.190287 0.202265 0.222022 0.250284 0.320729 0.368900 0.249945 0.249258 0.244770 0.00000 -7.84115957e-01 4.03680726e-01 3.29357054e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9930 1.0261 0.8371 2.3929 -104.5225 -87.9681 -92.0370 1.3420 7.7694 2.1140 -9.6800 6.8744 2.8056 1.3420 7.7694 2.1140 -24.6409 -69.9095 2.1794 25.0678 1.9788 34.2923 17.7991 -3.2576 -0.4328 6.6652 -3740.9487 -929.8744 -670.1510 39.1243 79.8615 -24.4701 27.9244 -37.8793 3.9030 -758.8144 -657.7220 -309.5314 28.0672 -8.8313 12.3718 0 -748.1097019 3.829E-9 1.898E-4 -7.1968368,5.1109738,2.0858629,0.997781,5.7763436,1.5716702 C01 [X(C12H19N1O3)] -0.784116 0.4036807 0.3293571 @ 0.000354575 0.000045072 0.000036466 0.000047719 -0.000328507 0.000033010 -0.000625976 0.000263812 0.000770159 -0.000099295 0.000319527 -0.000079623 0.000008600 -0.000081551 -0.000022976 -0.000060886 0.000414451 0.000198549 0.000002475 -0.000049749 0.000019202 -0.000048829 0.000013867 0.000029572 0.000088025 0.000063347 -0.000038585 0.000101523 -0.000033761 0.000040549 0.000030320 0.000019018 -0.000085408 -0.000064885 -0.000667544 0.000155085 0.000101214 -0.000184614 0.000113606 0.000007146 0.000312682 -0.000184658 0.000226051 -0.000375255 -0.000931580 -0.000100741 -0.000137952 -0.000347273 0.000037920 0.000025701 0.000060964 -0.000003005 -0.000139621 -0.000102738 0.000003346 0.000032311 -0.000044910 0.000004264 0.000016484 -0.000028632 -0.000011482 0.000020104 -0.000022395 -0.000020328 0.000044831 -0.000010753 -0.000011458 -0.000059456 0.000028160 0.000003115 -0.000060191 0.000011869 -0.000057609 0.000004214 -0.000023268 -0.000073254 0.000023002 -0.000021887 -0.000030367 -0.000014847 0.000043359 -0.000028936 -0.000034172 0.000047657 0.000067824 0.000065455 -0.000010052 0.000074470 0.000022301 -0.000065555 -0.000009928 0.000013851 0.000060354 0.000067494 0.000278724 0.000005557 -0.000001082 0.000022094 0.000146079 0.000015503 0.000068968 0.000117164 0.000006476 0.000077401 0.000102933 206.1332999999999 AuxInfo=1/0/N:16,10,11,7,9,8,13,15,5,6,14,12,4,3,2,1/CRV:8.3,12.3,13.2,14.1/rA:35OOO1N2CCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s6;s7;s9s10;s4s6;s8;s1s12s13;s1s3;s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000287612 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:16,10,11,7,9,8,13,15,5,6,14,12,4,3,2,1/CRV:8.3,12.3,13.2,14.1/rA:35OOO1N2CCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s6;s7;s9s10;s4s6;s8;s1s12s13;s1s3;s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2713.inp" -scrdir="/scratch/" chk=000287612-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 000287612 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 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 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 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 (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| 0.000934 0.000192 0.109521 0.022068 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.318763e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1175.4794283704 198 460 198 61 61 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 35 35 35 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 0 206.1332999999999 AuxInfo=1/0/N:16,10,11,7,9,8,13,15,5,6,14,12,4,3,2,1/CRV:8.3,12.3,13.2,14.1/rA:35OOO1N2CCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s6;s7;s9s10;s4s6;s8;s1s12s13;s1s3;s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.724044 0.000000 2.338038 4.482227 0.000000 3.436990 1.475974 4.910587 0.000000 3.627351 4.661526 5.470215 3.536513 0.000000 3.017633 3.739855 5.153694 2.432600 1.568382 0.000000 4.759517 6.088765 6.722236 4.830813 1.547427 2.554562 0.000000 3.041379 4.907846 4.454871 4.146292 1.547389 2.566877 2.562895 0.000000 4.413556 4.263888 6.566219 2.788201 2.574116 1.545976 2.983508 3.941968 0.000000 5.746840 6.427801 7.858465 5.023040 2.566634 2.988418 1.545737 3.942626 2.554784 0.000000 5.377755 5.795491 7.631878 4.322710 3.000636 2.548512 2.548939 4.429734 1.545353 1.546904 0.000000 2.404838 2.310345 4.170859 1.314591 2.517421 1.520462 3.886453 2.921147 2.577845 4.411933 3.929544 0.000000 2.498184 3.917557 3.325810 3.599597 2.564973 3.013261 3.940739 1.543440 4.454535 5.131362 5.356803 2.516671 0.000000 1.512073 2.735145 2.770610 2.515394 3.005744 2.588103 4.443144 2.557215 3.964870 5.365699 5.136558 1.517832 1.542693 0.000000 1.402467 4.445110 1.252347 4.542059 4.892371 4.415089 6.005790 4.017030 5.808457 7.092942 6.765380 3.665552 3.234185 2.471659 0.000000 2.401809 5.650412 2.466655 5.622034 5.798412 5.223938 6.655405 4.983853 6.515872 7.708988 7.281649 4.750149 4.534629 3.803958 1.514543 0.000000 4.329259 4.535327 5.946478 3.487480 1.113515 2.174694 2.170215 2.173722 2.801562 2.806481 3.363446 2.764474 2.807017 3.355786 5.552557 6.622895 0.000000 2.642063 4.321806 4.952679 3.131075 2.163922 1.113912 2.770600 2.769795 2.174165 3.340224 2.783474 2.124193 3.345137 2.815793 4.003645 4.526219 3.071220 0.000000 5.455969 6.818295 7.200242 5.653794 2.181791 3.516421 1.108284 2.789796 3.990323 2.192874 3.513236 4.691723 4.230696 5.052029 6.597313 7.293985 2.501360 3.781704 0.000000 4.556652 6.490887 6.585024 5.250272 2.177126 2.828612 1.110909 2.778040 3.395572 2.181005 2.828621 4.192254 4.212479 4.603005 5.730154 6.143745 3.086474 2.584162 1.780359 0.000000 2.740924 5.410284 4.278717 4.633883 2.177327 2.838935 2.781166 1.108692 4.252526 4.214838 4.579868 3.326986 2.178699 2.851329 3.623579 4.303335 3.088331 2.583463 3.108059 2.534065 0.000000 4.046086 5.787360 5.147910 5.081066 2.184479 3.526660 2.795668 1.107459 4.750734 4.240604 5.048217 3.929755 2.180912 3.510360 4.857596 5.809980 2.506059 3.782782 2.564281 3.110588 1.780451 0.000000 4.531066 4.112248 6.675984 2.706555 3.530873 2.183058 3.989109 4.743729 1.105574 3.517976 2.195207 2.814139 5.061496 4.253399 5.867146 6.457967 3.807682 2.515312 5.038330 4.224195 4.934309 5.655251 0.000000 5.011558 4.106861 6.973385 2.707085 2.850750 2.177516 3.398839 4.266946 1.107828 2.841376 2.186003 2.821814 4.626560 4.246455 6.378254 7.259849 2.624042 3.089455 4.228485 4.079446 4.817455 4.953797 1.770077 0.000000 6.271073 6.408215 8.258268 5.057445 2.846968 3.403587 2.180338 4.273047 2.833334 1.109758 2.179929 4.623847 5.314474 5.633758 7.620795 8.397720 2.632154 4.034504 2.505994 3.094553 4.788118 4.449815 3.842108 2.669978 0.000000 6.606758 7.513027 8.740778 6.095152 3.523137 3.991356 2.188920 4.746100 3.515850 1.107248 2.192703 5.460704 6.060014 6.357916 7.918668 8.404977 3.817817 4.157443 2.532944 2.501529 4.878246 4.916724 4.362231 3.851734 1.780595 0.000000 5.229746 6.210350 7.552916 4.771864 3.411924 2.827725 2.828538 4.619764 2.182319 2.179289 1.110217 4.239199 5.612858 5.306826 6.558435 6.849311 4.052069 2.604095 3.839087 2.655040 4.499049 5.300939 2.512423 3.098700 3.091992 2.500221 0.000000 6.362485 6.364478 8.611818 4.898321 4.005579 3.507325 3.510727 5.485307 2.184866 2.191225 1.107088 4.751109 6.355426 6.071809 7.753204 8.254593 4.185905 3.797499 4.357520 3.838820 5.682652 6.063614 2.531240 2.505496 2.501009 2.536563 1.779535 0.000000 3.438257 3.791814 4.017843 3.600093 2.850097 3.427013 4.275826 2.185530 4.658490 5.319644 5.636534 2.809624 1.108836 2.150254 4.141766 5.532167 2.638237 4.039265 4.446489 4.790335 3.096733 2.503254 5.324132 4.562926 5.269674 6.297397 6.086102 6.542606 0.000000 2.722349 4.602499 2.806227 4.519208 3.531474 4.012205 4.760213 2.204368 5.501855 6.071963 6.348922 3.464322 1.104841 2.169861 2.969107 4.249975 3.828524 4.157855 4.928484 4.890473 2.514258 2.548438 6.063479 5.724489 6.304250 6.932534 6.507941 7.379010 1.779433 0.000000 2.126230 2.277193 2.435168 2.686818 4.000386 3.534937 5.487521 3.518309 4.759936 6.349132 6.059748 2.183597 2.197174 1.101159 2.568867 4.018784 4.164920 3.822071 6.056883 5.698177 3.863474 4.352934 4.920694 4.902274 6.522043 7.374435 6.278529 6.925776 2.469435 2.525269 0.000000 4.647168 0.991312 5.396639 1.938004 5.360083 4.366745 6.719457 5.775292 4.583043 6.866074 6.126430 3.079339 4.853596 3.708750 5.363354 6.498180 5.136217 4.997950 7.473617 7.175247 6.308214 6.636638 4.295258 4.291394 6.763156 7.944558 6.604402 6.542425 4.635958 5.569829 3.256897 0.000000 3.127381 5.824027 2.806243 5.982793 6.678195 5.940950 7.596910 5.949061 7.131739 8.558148 7.992807 5.307977 5.353219 4.429267 2.145719 1.103944 7.450252 5.276590 8.290192 7.111847 5.339921 6.812609 6.927890 7.852999 9.227131 9.282423 7.556176 8.904810 6.271980 5.078562 4.427834 6.583628 0.000000 2.430902 5.789789 3.342589 5.500634 5.464222 4.789046 6.136467 4.853467 5.966895 7.090916 6.582443 4.592003 4.705865 3.942423 2.171900 1.099132 6.389652 3.927749 6.855184 5.515311 4.060542 5.736413 5.869531 6.823935 7.872034 7.710970 6.032646 7.530517 5.750586 4.622285 4.386792 6.599167 1.800515 0.000000 3.157759 6.552145 2.790732 6.530977 6.286748 5.943575 7.050857 5.271365 7.310360 8.233599 7.966892 5.561785 4.896230 4.473944 2.149694 1.103572 7.132188 5.232795 7.561959 6.477925 4.505402 5.938681 7.356621 8.055182 8.943155 8.864571 7.507973 8.984435 5.914887 4.400258 4.704847 7.440622 1.777422 1.804583 0.000000 C12H19NO3 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 0 206.1332999999999 AuxInfo=1/0/N:16,10,11,7,9,8,13,15,5,6,14,12,4,3,2,1/CRV:8.3,12.3,13.2,14.1/rA:35OOO1N2CCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s6;s7;s9s10;s4s6;s8;s1s12s13;s1s3;s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7877911 0.3356600 0.2903112 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= 9045 NPrTT= 45543 LenC2= 8374 LenP2D= 27729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.21D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -747.750447714121 -747.711710940970 0.038736773151 -747.963546990231 -0.251836049261 -747.934166775018 0.029380215213 -748.075803936279 -0.141637161261 -748.107483034857 -0.031679098578 -748.109033835562 -0.001550800705 -748.109746525579 -0.000712690017 -748.109773088017 -0.000026562438 -748.109775570415 -0.000002482398 -748.109717766410 0.000057804005 -748.109718301435 -0.000000535025 -748.109718058830 0.000000242605 -748.109718376516 -0.000000317686 -748.109718399395 -0.000000022879 -748.109718399986 -0.000000000590 -748.109718400052 -0.000000000066 -748.109718400062 -0.000000000010 -748.109718400073 -0.000000000011 -748.109718400 19 7.444542665632e+02 -4.097355008659e+03 1.429311595325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 402653184 MDV= 208439694 LenX= 208439694 LenY= 208400049 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024998. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.36D-15 1.00D-09 XBig12= 2.01D+02 8.21D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.36D-15 1.00D-09 XBig12= 7.71D+01 2.53D+00. 105 vectors produced by pass 2 Test12= 8.36D-15 1.00D-09 XBig12= 1.56D-01 5.97D-02. 105 vectors produced by pass 3 Test12= 8.36D-15 1.00D-09 XBig12= 7.23D-05 6.09D-04. 59 vectors produced by pass 4 Test12= 8.36D-15 1.00D-09 XBig12= 4.81D-09 7.63D-06. 3 vectors produced by pass 5 Test12= 8.36D-15 1.00D-09 XBig12= 3.11D-13 4.65D-08. 2 vectors produced by pass 6 Test12= 8.36D-15 1.00D-09 XBig12= 2.90D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 484 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.481 -3.032 147.909 3.813 -1.322 119.454 244.469 -8.577 264.048 16.344 -12.866 208.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2282.100S 2018-04-15T07:30:49.000+02:00 -18.80407 -18.79566 -18.75769 -14.04809 -10.02930 -9.96097 -9.94171 -9.90825 -9.90798 -9.90330 -9.90163 -9.89375 -9.89012 -9.88837 -9.88714 -9.88455 -1.00260 -0.97368 -0.92693 -0.80936 -0.75596 -0.72745 -0.69108 -0.67116 -0.66458 -0.63080 -0.56281 -0.56031 -0.52893 -0.50664 -0.49591 -0.48294 -0.45314 -0.43479 -0.42643 -0.41513 -0.40785 -0.39651 -0.39545 -0.38483 -0.38027 -0.37748 -0.36348 -0.35367 -0.34861 -0.34259 -0.33249 -0.32698 -0.31757 -0.31410 -0.30332 -0.30057 -0.29500 -0.28215 -0.27212 -0.26001 -0.25587 -0.25249 -0.22864 -0.22154 -0.21412 -0.05196 -0.04158 0.01786 0.06228 0.07236 0.08867 0.09682 0.09995 0.10688 0.10983 0.11739 0.12696 0.12945 0.13608 0.13985 0.14382 0.14658 0.15657 0.15910 0.16623 0.17077 0.17757 0.18404 0.18626 0.18923 0.19354 0.19926 0.20578 0.21608 0.21790 0.22382 0.22793 0.24127 0.24645 0.25232 0.25828 0.26125 0.26951 0.27538 0.28182 0.30187 0.30663 0.32001 0.32144 0.33184 0.34558 0.35261 0.36049 0.36428 0.37403 0.38449 0.38938 0.40294 0.42547 0.43576 0.44086 0.45656 0.45982 0.46744 0.47696 0.48081 0.48853 0.50055 0.51851 0.52288 0.53288 0.54139 0.55995 0.56996 0.59195 0.60018 0.60783 0.63675 0.65147 0.65757 0.67469 0.70227 0.72790 0.73564 0.77569 0.79345 0.81724 0.83919 0.84267 0.85919 0.87195 0.88948 0.90130 0.91323 0.92514 0.95909 0.97076 0.99415 1.01134 1.03289 1.03389 1.04588 1.05498 1.08681 1.09900 1.11503 1.13079 1.14129 1.15532 1.16941 1.17757 1.18707 1.19406 1.20237 1.20995 1.26695 1.30302 1.35741 1.39099 1.42244 1.44153 1.50330 1.52931 1.63180 1.66301 1.76688 22.36366 22.43202 22.55208 22.58920 22.60411 22.62544 22.62962 22.65762 22.68026 22.69350 22.70114 22.73001 31.49309 41.45370 41.52250 41.52661 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 O O O N 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 H -0.289692 -0.441192 -0.246095 -0.055310 -0.029647 -0.115212 -0.452548 -0.462244 -0.459102 -0.402930 -0.408465 0.056960 -0.469285 -0.171764 0.306922 -0.759854 0.218627 0.243347 0.199799 0.196134 0.212198 0.210474 0.217621 0.208541 0.195348 0.198938 0.190276 0.202261 0.222004 0.250277 0.320755 0.368902 0.249936 0.249257 0.244765 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 O O O N C C C C C C C C C C C C -0.289692 -0.072290 -0.246095 -0.055310 0.188979 0.128135 -0.056616 -0.039573 -0.032940 -0.008644 -0.015929 0.056960 0.002996 0.148992 0.306922 -0.015896 0.00000 7.72440054e-01 -4.04778291e-01 3.54504782e-01 1.63481391e+02 -3.03211259e+00 1.47908844e+02 3.81291813e+00 -1.32158693e+00 1.19453560e+02 -48.7681 -24.9149 -7.0310 0.0004 0.0006 0.0006 10.5493 35.4416 48.5250 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -48.7319 35.0082 48.3461 68.0917 77.4342 140.4037 149.6644 176.9182 208.1114 228.6661 250.0304 278.4486 314.8768 337.1297 342.6073 385.3903 394.4983 425.1472 433.1544 454.3222 464.2851 521.1115 571.0086 575.0904 617.2659 632.6383 683.6928 761.4691 797.9385 818.1557 840.2475 842.4827 854.7775 883.8873 891.6559 896.6233 919.7900 960.6837 980.2331 992.5481 1000.7301 1045.3586 1051.7054 1056.8814 1057.7865 1095.7520 1109.9450 1116.2822 1132.2600 1168.9542 1174.4689 1191.2766 1203.5668 1217.6772 1234.5444 1253.1825 1274.0270 1278.0169 1292.1761 1306.7030 1314.0684 1326.1558 1334.4045 1335.6851 1340.6115 1346.6691 1349.4310 1357.5752 1359.3602 1381.5254 1455.0426 1457.2633 1458.5350 1461.2653 1463.6441 1467.2583 1469.5277 1475.8619 1606.2455 1640.4632 2926.7527 2942.3925 2956.6699 2965.9479 2966.9739 2978.3870 2988.2220 2988.8510 3008.5238 3018.4511 3029.2488 3035.4691 3038.3354 3053.2729 3059.6091 3091.1801 3097.2372 3140.0535 3569.1869 1.0714 5.0681 6.5904 2.9895 3.7025 3.1755 3.2506 5.2042 5.4421 2.6698 4.1525 3.6007 2.1723 2.3156 2.5430 3.8987 3.2279 1.5671 2.1724 2.5996 3.6360 1.8282 4.4454 3.2491 4.2720 3.6157 4.2356 2.0936 3.4642 3.2445 2.1288 1.7206 2.6342 2.9686 2.1233 2.9956 3.2805 2.4111 1.6177 1.9632 2.0285 1.6300 1.7210 1.8229 1.4608 1.8943 2.4689 1.9334 1.8824 1.6548 1.4935 3.1428 1.4331 1.4868 1.3528 1.3144 1.2890 1.2944 1.1934 1.6459 1.4952 1.3168 1.3833 1.3764 1.4091 1.5431 1.5416 1.4712 1.7592 1.2260 1.0659 1.0483 1.0843 1.0865 1.0893 1.0870 1.0818 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