Gaussian 09 GINC-KIMIK2019 CBGUSER 000200883 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.15469999999988 0 1 AuxInfo=1/0/N:11,12,6,7,18,16,17,5,8,15,14,9,13,10,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,12.3,13.3,14.3/rA:39OOONCCCCC3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1;s2s9;s6;s7;s3s10;s2;s3s14;s9;s13;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4463.inp" -scrdir="/scratch/" chk=000200883.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 000200883 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 16 16 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 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 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 1.0078250 1.0078250 0 0 0 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 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 8 9 10 14 13 15 5 6 7 8 19 20 11 21 22 12 23 24 25 26 10 16 13 27 28 29 30 31 32 17 15 33 34 35 36 18 37 18 38 39 1.4658 1.367 1.3905 1.4535 1.381 1.4579 1.4952 1.4998 1.5019 1.5364 1.1119 1.112 1.5291 1.1141 1.1113 1.5293 1.1134 1.1114 1.1014 1.1018 1.4168 1.4009 1.4042 1.096 1.0986 1.0946 1.0959 1.0988 1.0947 1.4049 1.5268 1.1046 1.1039 1.1052 1.1036 1.4022 1.0847 1.3921 1.0859 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 13 5 5 6 4 4 4 8 8 19 4 4 4 11 11 21 4 4 4 12 12 23 1 1 1 5 5 25 1 1 10 2 2 9 6 6 6 27 27 28 7 7 7 30 30 31 3 3 10 2 2 2 15 15 33 3 3 3 14 14 35 9 9 18 13 13 18 16 16 17 1 2 3 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 9 14 15 6 7 7 8 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 5 25 26 25 26 26 10 16 16 9 13 13 27 28 29 28 29 29 30 31 32 31 32 32 10 17 17 15 33 34 33 34 34 14 35 36 35 36 36 18 37 37 18 38 38 17 39 39 117.7466 111.9423 114.2176 112.0473 111.0426 111.7346 106.3841 114.3251 111.678 109.7686 109.2854 105.3688 110.0692 107.8809 112.8014 109.0633 110.2689 106.6119 109.8834 108.3298 112.7624 109.0121 110.196 106.5273 101.8941 109.3905 108.8489 112.5208 113.0499 110.6972 114.1452 126.2103 119.6445 118.1551 122.6143 119.2128 112.1436 110.8512 111.033 106.8759 107.8289 107.9042 112.0597 110.8771 111.029 106.8225 107.9144 107.9381 122.0586 116.5153 121.3991 109.67 108.2572 102.1245 112.2593 113.3434 110.6038 110.4961 107.0294 102.144 112.0738 113.6687 110.7907 119.7422 120.8716 119.3853 118.3366 119.6364 122.0267 121.6573 118.9513 119.3913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 14 14 10 10 10 15 15 13 13 13 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 16 16 1 1 10 10 2 2 9 9 3 3 10 10 2 2 2 33 33 33 34 34 34 9 9 37 37 13 13 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 8 8 8 9 9 10 10 14 14 14 13 13 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 16 16 16 16 13 13 13 13 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 5 25 26 10 16 9 13 15 33 34 10 17 14 35 36 8 19 20 8 19 20 11 21 22 11 21 22 12 23 24 12 23 24 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 13 2 13 18 37 18 37 3 17 3 17 18 38 18 38 3 35 36 3 35 36 3 35 36 17 39 17 39 16 39 16 39 -177.4193 -58.1382 62.9307 178.3261 -1.6971 159.4022 -22.1483 49.9713 -72.8158 170.448 -13.6042 168.2643 41.9721 -80.3101 163.2257 -138.1413 100.5404 -18.9763 96.1351 -25.1832 -144.6999 71.8613 -169.2414 -51.7581 -162.7947 -43.8973 73.586 -159.4063 -40.4101 77.2352 74.6959 -166.3078 -48.6625 -171.0106 71.9481 -54.3675 -46.8228 -163.8642 69.8202 68.2728 -48.7686 -175.0842 -67.9259 51.4398 171.3681 173.9032 -66.7311 53.1972 57.1559 176.5216 -63.5502 -68.7712 50.4886 170.474 172.6522 -68.088 51.8974 56.0788 175.3386 -64.676 -1.381 -179.8846 178.6406 0.1369 -179.4015 0.2321 0.5741 -179.7923 2.6935 -179.2654 -178.8728 -0.8316 178.9334 -1.256 0.7886 -179.4008 -61.4729 57.8001 -175.6188 58.9112 178.1843 -55.2346 -174.8766 -55.6035 70.9776 -0.6235 179.5047 179.7373 -0.1344 -0.0544 179.8168 -179.8603 0.0109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 234 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= 11325 NPrTT= 57057 LenC2= 9726 LenP2D= 30738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.54D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00293 0.00359 0.00423 0.00514 0.00536 0.00810 0.00895 0.01174 0.01823 0.01876 0.01950 0.01967 0.02014 0.02033 0.02068 0.02100 0.02110 0.02114 0.02141 0.04225 0.04332 0.04630 0.04778 0.05319 0.05344 0.05390 0.05410 0.05461 0.05536 0.05565 0.05590 0.05659 0.05680 0.05794 0.06515 0.08886 0.09249 0.09396 0.10303 0.10836 0.11397 0.11686 0.12496 0.12656 0.12885 0.12907 0.13354 0.15699 0.15878 0.15991 0.16000 0.16002 0.16005 0.16024 0.16059 0.16107 0.19083 0.19598 0.19987 0.20150 0.21709 0.22063 0.22578 0.23015 0.23759 0.24808 0.24955 0.25006 0.25850 0.26624 0.28797 0.29058 0.29452 0.29655 0.30584 0.32242 0.32274 0.32307 0.32411 0.32437 0.32528 0.33123 0.33177 0.33251 0.33298 0.33451 0.33476 0.33539 0.33801 0.33878 0.34035 0.34236 0.34259 0.34615 0.34753 0.34784 0.35302 0.35449 0.35851 0.36239 0.37201 0.40419 0.40795 0.43175 0.44981 0.45305 0.46153 0.46628 0.47298 0.50842 RFO step: Lambda=-1.86738757D-07. 1 2 3 0.00173977 0.00000136 0.00000000 0.00000094 0.00000045 0.00000045 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 2.78593 2.64405 2.67375 2.79213 2.67723 2.79248 2.80527 2.80933 2.81274 2.89982 2.10506 2.08590 2.91131 2.08853 2.11573 2.91158 2.09076 2.11619 2.09301 2.09660 2.69216 2.67443 2.68011 2.08875 2.08617 2.09037 2.08765 2.08620 2.09023 2.66867 2.89389 2.09322 2.08198 2.09297 2.08230 2.67562 2.06557 2.65835 2.06646 2.06898 2.04950 1.96443 1.97819 1.98227 1.96470 1.98313 1.91927 1.96468 1.91857 1.90529 1.89245 1.86152 1.96797 1.88074 1.94502 1.89345 1.91514 1.85713 1.97454 1.87808 1.94308 1.89381 1.91579 1.85350 1.85836 1.92973 1.91828 1.92217 1.93745 1.89794 2.01594 2.17881 2.08841 2.05800 2.14069 2.08449 1.95145 1.92227 1.92867 1.88372 1.87770 1.89838 1.95373 1.92226 1.92724 1.88305 1.87716 1.89871 2.12489 2.04747 2.11082 1.91970 1.90872 1.83958 1.92475 1.95085 1.91825 1.91706 1.90796 1.84280 1.92433 1.95211 1.91765 2.09260 2.10136 2.08922 2.07893 2.07319 2.13101 2.11083 2.08449 2.08783 -3.13389 -1.04603 1.04943 3.13863 -0.01027 2.86199 -0.27793 0.82025 -1.29596 2.92584 -0.25659 2.88794 0.79833 -1.31522 2.90589 -2.45226 1.70243 -0.36998 1.54610 -0.58239 -2.65480 1.29056 -2.90354 -0.87225 -2.71696 -0.62788 1.40342 -2.69043 -0.59867 1.42561 1.30837 -2.88306 -0.85877 -3.06862 1.12180 -0.98116 -0.90520 -2.99796 1.18226 1.11639 -0.97637 -3.07933 -1.06409 1.03019 3.12807 3.13736 -1.05154 1.04635 1.11511 -3.07380 -0.97591 -1.08757 1.00737 3.10475 3.11289 -1.07536 1.02202 1.09441 -3.09384 -0.99646 0.01016 -3.13304 -3.12453 0.01545 -3.12957 0.00831 0.00444 -3.14088 -0.02403 3.11453 3.11925 -0.02538 -3.12956 0.00161 0.01494 -3.13708 -1.10527 0.99841 3.13769 1.00132 3.10499 -1.03891 3.14078 -1.03872 1.10056 -0.01510 3.13501 3.13019 -0.00289 0.00544 3.13850 -3.12536 0.00770 0.00002 -0.00006 -0.00003 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00004 0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00002 0.00004 0.00001 -0.00001 -0.00016 0.00000 -0.00002 0.00005 0.00000 -0.00005 -0.00007 0.00002 0.00000 0.00001 0.00005 0.00000 0.00003 -0.00004 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00006 -0.00007 -0.00001 -0.00007 0.00002 0.00008 0.00014 0.00009 -0.00004 0.00000 -0.00005 -0.00004 -0.00003 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00005 0.00003 0.00002 0.00003 0.00000 0.00002 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00004 0.00002 0.00008 0.00003 -0.00014 -0.00010 -0.00009 -0.00004 0.00002 -0.00001 0.00008 0.00006 0.00000 -0.00007 -0.00006 -0.00002 0.00009 0.00007 -0.00004 -0.00008 -0.00008 0.00006 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0.00002 0.00011 0.00007 0.00015 0.00010 -0.00009 -0.00007 -0.00005 -0.00003 0.00013 0.00015 0.00020 0.00014 0.00017 0.00021 0.00018 0.00020 0.00025 0.00000 0.00003 0.00004 0.00007 -0.00001 -0.00004 -0.00002 -0.00006 0.00005 -0.00013 -0.00005 0.00001 0.00011 0.00000 -0.00010 -0.00004 0.00010 -0.00010 0.00001 -0.00001 -0.00003 -0.00004 0.00002 -0.00003 -0.00004 -0.00002 -0.00005 0.00003 0.00000 0.00004 0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00012 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00014 0.00007 0.00009 0.00000 -0.00003 -0.00064 0.00019 -0.00022 -0.00004 0.00014 -0.00027 -0.00030 0.00006 -0.00020 0.00000 0.00030 0.00016 -0.00003 -0.00031 -0.00003 0.00007 0.00019 0.00012 -0.00010 0.00008 -0.00015 0.00007 0.00006 0.00005 0.00004 -0.00018 -0.00007 0.00018 0.00008 -0.00005 0.00021 -0.00020 -0.00001 -0.00005 0.00007 -0.00002 0.00012 -0.00015 -0.00008 0.00015 -0.00011 0.00007 -0.00006 -0.00010 0.00001 0.00005 -0.00001 0.00011 -0.00006 0.00008 -0.00001 0.00008 -0.00004 0.00007 -0.00010 -0.00006 0.00007 -0.00008 0.00003 0.00010 -0.00001 -0.00013 0.00009 0.00004 -0.00007 0.00003 0.00005 -0.00009 0.00004 -0.00005 -0.00007 0.00012 -0.00066 -0.00053 -0.00075 0.00059 0.00045 0.00100 0.00103 -0.00092 -0.00081 -0.00092 -0.00094 -0.00102 0.00098 0.00102 0.00084 -0.00010 0.00007 -0.00004 0.00020 0.00037 0.00026 0.00015 0.00001 -0.00004 0.00006 -0.00008 -0.00014 0.00054 0.00063 0.00065 0.00072 0.00081 0.00083 0.00052 0.00061 0.00050 0.00039 0.00049 0.00038 0.00075 0.00084 0.00073 -0.00111 -0.00094 -0.00100 -0.00075 -0.00058 -0.00064 -0.00104 -0.00086 -0.00092 0.00103 0.00099 0.00108 0.00095 0.00091 0.00099 0.00081 0.00077 0.00086 0.00000 -0.00004 0.00013 0.00010 0.00001 0.00000 -0.00014 -0.00015 -0.00009 -0.00001 -0.00006 0.00003 -0.00003 0.00004 -0.00011 -0.00003 -0.00008 -0.00010 -0.00008 -0.00014 -0.00016 -0.00014 -0.00017 -0.00019 -0.00017 0.00006 0.00012 0.00007 0.00012 0.00006 0.00000 -0.00001 -0.00007 0.00016 -0.00019 -0.00012 0.00000 0.00003 0.00002 -0.00002 0.00010 0.00019 -0.00013 0.00001 -0.00005 -0.00007 -0.00007 0.00002 -0.00006 -0.00006 -0.00004 -0.00006 0.00003 -0.00002 0.00009 0.00006 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00012 0.00002 -0.00003 0.00000 -0.00005 0.00001 -0.00012 0.00008 0.00009 0.00002 -0.00002 -0.00061 0.00021 -0.00014 -0.00001 0.00000 -0.00037 -0.00039 0.00002 -0.00017 -0.00001 0.00038 0.00022 -0.00004 -0.00038 -0.00009 0.00005 0.00028 0.00019 -0.00014 0.00000 -0.00023 0.00013 0.00014 0.00012 0.00006 -0.00023 -0.00010 0.00028 -0.00001 0.00001 0.00021 -0.00012 -0.00009 -0.00008 0.00005 0.00003 0.00017 -0.00023 -0.00008 0.00020 -0.00012 0.00006 -0.00007 -0.00017 0.00005 0.00009 -0.00001 0.00012 -0.00007 0.00008 -0.00001 0.00006 -0.00004 0.00004 -0.00006 -0.00007 0.00008 -0.00007 0.00001 0.00004 0.00005 -0.00014 0.00010 0.00009 -0.00008 -0.00001 0.00003 -0.00008 0.00005 -0.00005 -0.00007 0.00013 -0.00070 -0.00046 -0.00066 0.00051 0.00039 0.00073 0.00080 -0.00080 -0.00074 -0.00083 -0.00083 -0.00087 0.00078 0.00075 0.00060 -0.00006 0.00023 0.00006 0.00048 0.00077 0.00060 0.00030 0.00009 0.00003 -0.00006 -0.00027 -0.00033 0.00009 0.00016 0.00019 0.00044 0.00052 0.00055 0.00098 0.00108 0.00089 0.00074 0.00083 0.00064 0.00120 0.00129 0.00110 -0.00181 -0.00160 -0.00172 -0.00135 -0.00113 -0.00125 -0.00175 -0.00153 -0.00166 0.00058 0.00053 0.00061 0.00058 0.00053 0.00061 0.00028 0.00024 0.00031 -0.00006 -0.00013 0.00005 -0.00001 0.00004 0.00000 -0.00009 -0.00013 0.00002 0.00006 0.00009 0.00013 -0.00012 -0.00003 -0.00015 -0.00007 0.00005 0.00005 0.00012 0.00000 0.00000 0.00007 0.00001 0.00001 0.00008 0.00006 0.00015 0.00011 0.00020 0.00006 -0.00004 -0.00003 -0.00013 2.78609 2.64386 2.67363 2.79213 2.67726 2.79250 2.80525 2.80943 2.81293 2.89968 2.10506 2.08585 2.91124 2.08847 2.11575 2.91153 2.09070 2.11615 2.09295 2.09662 2.69215 2.67452 2.68017 2.08874 2.08618 2.09037 2.08767 2.08619 2.09021 2.66854 2.89392 2.09318 2.08198 2.09292 2.08230 2.67550 2.06565 2.65844 2.06648 2.06895 2.04889 1.96464 1.97805 1.98226 1.96470 1.98276 1.91888 1.96469 1.91840 1.90528 1.89283 1.86174 1.96793 1.88036 1.94492 1.89350 1.91542 1.85732 1.97440 1.87808 1.94285 1.89394 1.91593 1.85363 1.85842 1.92950 1.91818 1.92245 1.93744 1.89795 2.01614 2.17870 2.08832 2.05792 2.14074 2.08453 1.95163 1.92204 1.92859 1.88392 1.87758 1.89843 1.95366 1.92210 1.92729 1.88314 1.87715 1.89883 2.12482 2.04755 2.11081 1.91976 1.90867 1.83961 1.92469 1.95078 1.91833 1.91700 1.90797 1.84284 1.92438 1.95198 1.91776 2.09269 2.10128 2.08921 2.07897 2.07311 2.13106 2.11078 2.08442 2.08796 -3.13459 -1.04649 1.04876 3.13915 -0.00988 2.86273 -0.27713 0.81945 -1.29670 2.92501 -0.25742 2.88707 0.79910 -1.31447 2.90649 -2.45232 1.70265 -0.36992 1.54658 -0.58162 -2.65420 1.29086 -2.90346 -0.87221 -2.71702 -0.62815 1.40309 -2.69034 -0.59851 1.42580 1.30882 -2.88254 -0.85823 -3.06764 1.12287 -0.98027 -0.90446 -2.99714 1.18290 1.11759 -0.97508 -3.07823 -1.06591 1.02859 3.12635 3.13602 -1.05267 1.04509 1.11335 -3.07533 -0.97757 -1.08699 1.00790 3.10536 3.11347 -1.07482 1.02263 1.09469 -3.09360 -0.99615 0.01010 -3.13317 -3.12448 0.01544 -3.12952 0.00831 0.00435 -3.14101 -0.02401 3.11459 3.11934 -0.02525 -3.12967 0.00158 0.01478 -3.13715 -1.10522 0.99847 3.13782 1.00132 3.10500 -1.03884 3.14079 -1.03871 1.10064 -0.01503 3.13516 3.13030 -0.00269 0.00550 3.13847 -3.12540 0.00757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000021 0.007291 0.001740 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.931816e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 8 9 10 14 13 15 5 6 7 8 19 20 11 21 22 12 23 24 25 26 10 16 13 27 28 29 30 31 32 17 15 33 34 35 36 18 37 18 38 39 1.4743 1.3992 1.4149 1.4775 1.4167 1.4777 1.4845 1.4866 1.4884 1.5345 1.1139 1.1038 1.5406 1.1052 1.1196 1.5407 1.1064 1.1198 1.1076 1.1095 1.4246 1.4152 1.4183 1.1053 1.104 1.1062 1.1047 1.104 1.1061 1.4122 1.5314 1.1077 1.1017 1.1076 1.1019 1.4159 1.0931 1.4067 1.0935 1.0949 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 10 13 5 5 6 4 4 4 8 8 19 4 4 4 11 11 21 4 4 4 12 12 23 1 1 1 5 5 25 1 1 10 2 2 9 6 6 6 27 27 28 7 7 7 30 30 31 3 3 10 2 2 2 15 15 33 3 3 3 14 14 35 9 9 18 13 13 18 16 16 17 1 2 3 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 9 14 15 6 7 7 8 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 5 25 26 25 26 26 10 16 16 9 13 13 27 28 29 28 29 29 30 31 32 31 32 32 10 17 17 15 33 34 33 34 34 14 35 36 35 36 36 18 37 37 18 38 38 17 39 39 117.4277 112.5535 113.3417 113.5759 112.5689 113.6251 109.9659 112.5678 109.9262 109.165 108.4294 106.6572 112.7562 107.7587 111.4413 108.4866 109.7295 106.4057 113.1326 107.606 111.3303 108.5074 109.7667 106.1979 106.4764 110.5656 109.9094 110.1324 111.0079 108.7441 115.5046 124.8369 119.6572 117.9149 122.6523 119.4327 111.81 110.1379 110.5046 107.9289 107.5845 108.7689 111.9406 110.1377 110.4227 107.891 107.5533 108.7879 121.7472 117.3116 120.9409 109.9906 109.3613 105.3999 110.2799 111.7756 109.9077 109.8396 109.318 105.5846 110.256 111.8479 109.8734 119.8971 120.3993 119.7032 119.114 118.7853 122.0979 120.9416 119.4325 119.6241 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 8 8 14 14 10 10 10 15 15 13 13 13 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 16 16 1 1 10 10 2 2 9 9 3 3 10 10 2 2 2 33 33 33 34 34 34 9 9 37 37 13 13 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 8 8 8 9 9 10 10 14 14 14 13 13 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 16 16 16 16 13 13 13 13 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 5 25 26 10 16 9 13 15 33 34 10 17 14 35 36 8 19 20 8 19 20 11 21 22 11 21 22 12 23 24 12 23 24 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 13 2 13 18 37 18 37 3 17 3 17 18 38 18 38 3 35 36 3 35 36 3 35 36 17 39 17 39 16 39 16 -179.5587 -59.9331 60.1278 179.8304 -0.5883 163.9801 -15.9244 46.9967 -74.2531 167.638 -14.7013 165.4666 45.7409 -75.3568 166.4954 -140.5043 97.542 -21.1984 88.5851 -33.3686 -152.1091 73.9435 -166.3608 -49.976 -155.6705 -35.9748 80.41 -154.15 -34.3013 81.6817 74.9641 -165.1872 -49.2042 -175.8191 64.2744 -56.2166 -51.8642 -171.7707 67.7384 63.9645 -55.942 -176.4329 -60.9681 59.0255 179.2255 179.7576 -60.2488 59.9512 63.8908 -176.1155 -55.9156 -62.3134 57.7179 177.8888 178.3554 -61.6133 58.5576 62.7048 -177.2639 -57.093 0.5821 -179.5102 -179.0224 0.8853 -179.311 0.476 0.2541 -179.9589 -1.3769 178.4493 178.7199 -1.4539 -179.3105 0.092 0.8559 -179.7416 -63.3271 57.2048 179.7766 57.3711 177.9031 -59.5252 179.9537 -59.5144 63.0574 -0.865 179.6229 179.3466 -0.1656 0.3118 179.823 -179.0701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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9.504064 10.050144 11.087016 7.168914 9.482140 8.387801 4.713201 5.525965 3.645454 4.711355 2.495892 2.512598 5.450165 4.465284 6.076351 5.264842 6.046877 1.783524 1.796874 0.000000 4.456107 2.120198 2.700982 7.909566 6.502104 8.931879 8.261139 5.867456 3.994584 2.785350 9.315566 9.588260 3.018874 1.107683 2.178987 5.028199 4.294830 5.137741 6.043090 6.604182 9.874887 8.793076 7.501954 8.483745 6.520746 6.092099 8.563065 9.698749 10.193368 10.411502 9.578291 9.959880 0.000000 4.641977 2.064340 3.432883 7.938997 6.459483 8.708804 8.525979 6.089464 4.488622 3.300922 8.929684 9.950784 3.819553 1.101737 2.193343 5.734321 5.230091 6.029047 6.045846 6.264278 9.734766 8.433178 7.960665 8.664742 6.652442 6.606981 8.060640 9.442812 9.677747 10.632046 10.015662 10.454009 1.808833 0.000000 5.011606 2.702014 2.119706 8.604044 7.181460 9.399955 9.412420 6.412102 4.323145 3.026859 9.270054 10.671168 2.807701 2.178583 1.107551 5.177484 4.009558 5.043226 7.142879 6.905336 10.453139 9.366848 8.863255 9.815969 6.593256 6.980892 8.304169 9.561402 10.058676 11.344316 10.485688 11.303335 3.098590 2.539024 0.000000 5.999426 3.435097 2.067065 9.668863 8.230287 10.584513 10.267539 7.449956 5.237563 3.814160 10.650695 11.550426 3.310006 2.194371 1.101903 6.039837 4.477066 5.717409 8.000210 8.110873 11.603147 10.500248 9.583887 10.599875 7.806280 7.832252 9.745672 10.966508 11.479207 12.319178 11.408601 12.047847 2.540690 2.582216 1.808481 0.000000 2.775268 4.612744 5.330532 4.700594 4.096461 5.965631 5.198447 2.571888 2.182492 3.449964 6.036713 5.782557 3.914856 5.825205 6.101977 1.093053 3.440164 2.175593 4.636146 4.601709 6.625549 6.613716 4.585813 6.139500 2.347068 2.335175 5.653906 5.724146 7.126212 6.587740 5.148240 6.384191 5.993200 6.660145 6.199700 7.118863 0.000000 5.333240 4.645284 2.606170 8.678345 7.629743 9.880904 9.170632 6.223898 3.937938 3.442077 9.846981 9.973676 2.162711 4.789309 4.044780 3.458049 1.093525 2.193062 7.818078 7.861331 10.706983 10.281445 8.384928 9.917908 6.206062 6.197553 9.160789 9.693312 10.867110 10.842395 9.427899 10.446903 4.849627 5.844965 4.374784 4.608881 4.357394 0.000000 4.660796 5.334845 4.581976 7.192925 6.488482 8.445507 7.617617 4.956271 3.438936 3.920774 8.407473 8.126014 3.423431 6.082740 5.812412 2.174151 2.168009 1.094855 6.904303 6.896798 9.113423 9.066938 6.893373 8.534004 4.727704 4.708455 7.925578 8.039102 9.470350 8.975357 7.411660 8.610394 6.157209 7.107247 6.005362 6.636499 2.495509 2.529135 0.000000 0.8523575 0.1558814 0.1445138 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= 215 215 215 215 215 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57057 LenC2= 9658 LenP2D= 30442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.84D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.070205223834 -825.159867257992 -0.089662034158 -825.342410105454 -0.182542847462 -825.352069621058 -0.009659515604 -825.371497069011 -0.019427447953 -825.372730904981 -0.001233835970 -825.372801761225 -0.000070856244 -825.372812101504 -0.000010340279 -825.372834454683 -0.000022353180 -825.372834345307 0.000000109377 -825.372834717948 -0.000000372641 -825.372834769673 -0.000000051725 -825.372834779467 -0.000000009793 -825.372834779845 -0.000000000378 -825.372834779922 -0.000000000077 -825.372834779932 -0.000000000010 -825.372834780 16 8.219626542424e+02 -4.569437311325e+03 1.600190383497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.71924976e-01 -1.90411946e-01 5.02520316e-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 36 37 38 39 8 8 8 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 1 1 1 -0.008025433 0.000190844 0.004373240 -0.012258331 0.002577078 0.001170347 0.015292415 -0.003055564 0.003765170 -0.010074773 -0.005110280 0.017360026 -0.001472096 0.004436428 -0.012445936 0.001070078 -0.003726064 -0.011486061 0.008033501 0.004354616 -0.007579586 -0.000377066 0.000294408 0.018830298 0.011869620 0.001354473 0.005684079 0.000844754 0.003228148 -0.012342591 -0.000787246 0.002781245 -0.002183501 -0.000638945 -0.002298304 -0.003357507 -0.000562354 -0.002652279 -0.010933814 -0.004886874 0.001025872 0.011663384 0.010367881 0.000333146 0.006873311 -0.005165819 -0.000450307 -0.004740645 0.000522247 -0.000306333 0.000153452 0.004505851 0.000268129 -0.012101852 -0.000667923 -0.002111020 -0.002835134 0.000317395 -0.003562843 -0.004845681 0.004818653 0.002080952 0.002958560 0.000003911 -0.001483176 0.004139923 -0.002456867 0.003744736 -0.000097820 -0.001421040 0.000541411 0.004045513 -0.003591422 0.001511228 -0.003690778 -0.003955887 -0.002175013 -0.003918669 0.003271457 0.002404283 0.004455633 0.000169200 -0.002173639 -0.003989914 -0.005845039 0.004577120 0.001814334 -0.005607815 0.001195553 0.000460538 0.004015123 0.001253768 -0.001200643 -0.002365587 -0.007263634 -0.000322738 0.004307448 -0.001610419 0.002224542 0.007538370 -0.002784038 0.003174719 -0.003340189 0.000318293 0.005408549 -0.005086566 0.002178118 0.006401676 -0.004295012 -0.000144304 -0.004175450 0.004898422 0.000128908 0.000346060 0.001035961 0.000128461 -0.003055035 0.018830298 0.005464040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -825.383092933935 -825.383127050372 -0.000034116437 -825.383072244514 0.000054805857 -825.383071602303 0.000000642211 -825.383072792689 -0.000001190386 -825.383072796640 -0.000000003951 -825.383072818219 -0.000000021580 -825.383072819123 -0.000000000904 -825.383072819144 -0.000000000022 -825.383072819179 -0.000000000035 -825.383072819 10 8.213358197180e+02 -4.537647664054e+03 1.584645889715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 -18.791138 -18.789526 -18.782333 -13.985445 -9.961921 -9.961182 -9.959447 -9.958117 -9.955563 -9.943848 -9.918413 -9.916845 -9.916801 -9.899784 -9.896340 -9.894222 -9.881764 -9.880340 -0.984929 -0.961340 -0.946841 -0.833231 -0.772019 -0.706255 -0.699447 -0.684852 -0.665758 -0.646821 -0.632575 -0.600831 -0.571787 -0.558186 -0.534752 -0.516192 -0.504092 -0.486238 -0.463997 -0.460127 -0.437208 -0.435249 -0.417169 -0.410765 -0.403499 -0.396940 -0.395096 -0.388633 -0.381449 -0.376415 -0.360421 -0.351338 -0.339123 -0.335653 -0.331528 -0.326499 -0.322585 -0.317590 -0.309779 -0.307883 -0.297574 -0.287125 -0.287049 -0.278607 -0.270782 -0.260940 -0.245039 -0.184505 -0.174709 -0.159364 -0.020040 -0.016356 0.015837 0.058499 0.079049 0.085162 0.087356 0.088569 0.094749 0.102539 0.103782 0.112236 0.119648 0.123693 0.130093 0.134165 0.139983 0.146297 0.154582 0.155179 0.159334 0.162663 0.166769 0.172183 0.173490 0.177122 0.179146 0.188806 0.191086 0.195554 0.197181 0.200579 0.206190 0.209609 0.219945 0.231228 0.235323 0.249797 0.257794 0.261538 0.265898 0.273068 0.274151 0.282645 0.287501 0.295748 0.301083 0.304993 0.305718 0.307328 0.315708 0.320482 0.326171 0.335587 0.347740 0.361912 0.368305 0.377986 0.380888 0.385981 0.391610 0.401155 0.405598 0.410308 0.413429 0.420343 0.429547 0.429758 0.440351 0.448779 0.458971 0.466393 0.473290 0.486185 0.497468 0.500059 0.508664 0.528219 0.571980 0.575075 0.608611 0.616009 0.633896 0.648882 0.662497 0.722162 0.736650 0.762450 0.785655 0.799962 0.807594 0.839073 0.848280 0.864955 0.882590 0.893384 0.897857 0.906471 0.918894 0.932891 0.938797 0.946898 0.957436 0.970706 0.991679 0.998217 1.026229 1.040566 1.052526 1.062176 1.068016 1.074894 1.082660 1.090815 1.094743 1.110082 1.119345 1.132970 1.135922 1.144147 1.156078 1.189566 1.193450 1.203259 1.211546 1.243574 1.285679 1.296597 1.364511 1.395169 1.413442 1.468396 1.519385 1.757098 1.774682 1.828690 22.277538 22.477283 22.498963 22.534252 22.554487 22.555838 22.571606 22.600196 22.631424 22.645335 22.651437 22.658939 22.699700 22.784899 31.538546 41.551526 41.559791 41.583299 29.116551 29.116489 29.115985 22.049893 15.958241 15.957978 15.955707 15.955747 15.954376 15.958133 15.959300 15.959251 15.957336 15.955988 15.954670 15.954648 15.957120 15.957121 2.356946 2.530598 2.683410 1.721784 1.591578 1.643047 1.586766 1.393253 1.663971 1.840637 1.601184 1.682413 1.573283 1.386357 1.580764 1.530419 1.342232 1.633091 1.452301 1.422653 1.133022 1.323279 1.259298 1.228955 1.239632 1.311004 1.277933 1.333448 1.382400 1.123047 1.248039 1.201125 1.438937 1.156522 1.484878 1.556933 1.884770 1.435226 1.200854 1.254390 1.402978 1.304000 1.447862 1.841655 1.894129 1.879924 2.054702 1.731037 1.917923 1.708788 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0.91128 0.93642 0.74785 0.12879 0.15733 0.08766 1.17429 0.81415 0.74333 0.53796 0.92719 0.81746 0.90102 0.05150 0.29277 0.10610 1.17431 0.81414 0.74593 0.55545 0.94285 0.80422 0.89095 0.15201 0.25490 0.05969 1.17439 0.81415 0.75052 0.53262 0.90638 0.76956 0.93487 -0.03039 0.25082 0.11287 0.51186 0.26876 0.51553 0.26144 0.51803 0.27782 0.51302 0.29680 0.51805 0.27410 0.51252 0.29630 0.51319 0.26385 0.51518 0.28000 0.51222 0.27558 0.50915 0.26471 0.50944 0.28382 0.51250 0.27904 0.50903 0.26560 0.50941 0.28274 0.51085 0.26105 0.51284 0.26109 0.51092 0.26003 0.51291 0.26153 0.51634 0.22921 0.51143 0.23996 0.51601 0.25978 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 O O O 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 H H H -0.252026 -0.241997 -0.269026 -0.110343 -0.404018 -0.324165 -0.328274 -0.290465 0.251277 0.073836 -0.671465 -0.671113 0.259250 -0.315539 -0.316298 -0.365776 -0.394460 -0.215783 0.219378 0.223034 0.204150 0.190182 0.207851 0.191184 0.222964 0.204820 0.212204 0.226137 0.206745 0.208460 0.225371 0.207853 0.228104 0.226070 0.229057 0.225558 0.254454 0.248608 0.224204 0.00000 -5.11556720e-01 -1.28291473e-01 4.00202211e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3002 -0.3261 1.0172 1.6828 -101.7763 -108.9272 -95.0610 1.6258 8.2898 1.6684 0.1452 -7.0057 6.8605 1.6258 8.2898 1.6684 -57.0200 -51.6203 33.9658 -10.5570 -10.4671 19.1927 64.2855 -14.9435 -0.3853 2.1379 -7549.9950 -686.4696 -1661.6804 -65.3908 -971.0442 -57.0599 -104.5594 -856.4068 -103.4212 -1377.3527 -1381.3763 -429.5502 -4.4227 -317.2847 0.4191 0 -825.3830728 7.378E-9 3.058E-5 0.1079373,-5.2085742,5.1006369,1.2087558,6.1633003,1.2403794 C01 [X(C14H21N1O3)] -0.5115567 -0.1282915 0.4002022 @ 0.000046054 0.000017555 0.000061666 0.000007444 -0.000039915 -0.000020931 0.000041615 -0.000024823 0.000027189 0.000072579 0.000044137 -0.000033689 0.000060397 0.000015726 0.000071323 -0.000065698 0.000036183 0.000014041 -0.000018309 -0.000074321 -0.000020223 -0.000076151 0.000001455 -0.000076790 -0.000088239 0.000006963 0.000055236 -0.000013016 0.000009039 -0.000008033 0.000037502 -0.000000231 -0.000008741 0.000004133 0.000014183 -0.000017283 0.000016448 -0.000001588 -0.000083838 -0.000013289 -0.000014872 0.000001174 0.000003774 0.000045902 -0.000016583 0.000093037 0.000007862 -0.000025249 -0.000020838 0.000017954 0.000076374 -0.000061367 -0.000002770 -0.000035113 0.000002079 -0.000018999 -0.000006607 -0.000032387 -0.000019875 -0.000017967 0.000034962 -0.000012574 -0.000005143 0.000009838 -0.000023628 0.000027988 -0.000007109 0.000017100 -0.000003817 0.000002004 0.000019409 0.000008292 0.000026410 -0.000009463 0.000012931 0.000009253 -0.000004711 -0.000010833 -0.000035189 0.000016532 0.000017575 -0.000008705 -0.000021642 0.000002801 -0.000000169 -0.000010221 0.000015749 -0.000009223 0.000000074 0.000009061 0.000009533 0.000005985 0.000016646 -0.000006328 0.000010310 0.000010480 0.000001259 0.000003683 -0.000014755 0.000008810 0.000003666 -0.000004928 0.000000643 -0.000016931 -0.000010164 -0.000001981 -0.000015049 -0.000000109 -0.000020906 -0.000000035 -0.000012055 0.000007657 0.000004976 0.000002750 -0.000016528 0.000012951 0.000001574 230.15469999999988 AuxInfo=1/0/N:11,12,6,7,18,16,17,5,8,15,14,9,13,10,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,12.3,13.3,14.3/rA:39OOONCCCCC3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1;s2s9;s6;s7;s3s10;s2;s3s14;s9;s13;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000200883 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:11,12,6,7,18,16,17,5,8,15,14,9,13,10,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,12.3,13.3,14.3/rA:39OOONCCCCC3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1;s2s9;s6;s7;s3s10;s2;s3s14;s9;s13;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31020.inp" -scrdir="/scratch/" chk=000200883-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 000200883 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 16 16 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 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 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 1.0078250 1.0078250 0 0 0 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 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| 0.000182 0.000048 0.076145 0.019267 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.900295e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1306.2828532278 222 516 222 68 68 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 0 230.15469999999988 AuxInfo=1/0/N:11,12,6,7,18,16,17,5,8,15,14,9,13,10,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,12.3,13.3,14.3/rA:39OOONCCCCC3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1;s2s9;s6;s7;s3s10;s2;s3s14;s9;s13;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.689546 0.000000 4.864583 2.927262 0.000000 3.732179 6.255703 8.588539 0.000000 2.410685 4.804540 7.259972 1.484485 0.000000 4.826902 7.177631 9.651906 1.486631 2.485781 0.000000 4.443123 6.890357 9.160244 1.488439 2.472889 2.489789 0.000000 1.474250 4.163397 6.187733 2.472672 1.534516 3.707503 3.244433 0.000000 1.399173 2.432862 3.765761 4.912971 3.726283 6.074800 5.537354 2.455892 0.000000 2.388268 1.414889 2.476498 6.114034 4.788324 7.191538 6.727951 3.738407 1.424630 0.000000 5.101494 7.371331 9.693544 2.520980 3.156386 1.540598 3.819143 4.057393 6.221114 7.317843 0.000000 5.659586 8.220339 10.285830 2.528090 3.804797 3.177229 1.540744 4.310287 6.594766 7.889121 4.310997 0.000000 3.695990 2.485702 1.416731 7.357120 6.104646 8.478580 7.927218 4.909998 2.454946 1.418255 8.531296 8.980962 0.000000 4.134033 1.477534 2.462685 7.669163 6.213339 8.583039 8.214184 5.603744 3.709934 2.405962 8.806546 9.564307 2.774704 0.000000 4.952110 2.464812 1.477716 8.635669 7.207804 9.553311 9.284226 6.393493 4.186873 2.771994 9.590087 10.548775 2.418624 1.531383 0.000000 2.494581 3.730894 4.237871 5.277839 4.395675 6.521064 5.815773 2.890469 1.415249 2.455154 6.589040 6.590158 2.821911 4.844045 5.036230 0.000000 4.240968 3.771728 2.416070 7.610063 6.539612 8.808693 8.126397 5.147715 2.844730 2.462783 8.810149 8.979925 1.412197 4.175064 3.706034 2.455978 0.000000 3.764630 4.240137 3.705833 6.684173 5.803945 7.924780 7.171095 4.305739 2.450558 2.825932 7.927282 7.870269 2.430301 5.018379 4.835609 1.415880 1.406739 0.000000 2.577453 4.585819 7.200183 2.171136 1.113948 3.092824 2.598506 2.172086 3.923281 4.786494 4.027337 4.110768 6.149122 5.876238 7.047115 4.780116 6.731102 6.139895 0.000000 2.663260 4.739908 7.295640 2.130492 1.103812 2.515000 3.376617 2.155016 3.982846 4.886885 2.762549 4.642296 6.229289 6.146332 7.084377 4.787410 6.778030 6.155090 1.778818 0.000000 5.757077 8.182602 10.611537 2.105664 3.403896 1.105203 2.549859 4.528702 6.962636 8.139843 2.162105 2.728779 9.399371 9.584899 10.572135 7.287074 9.646440 8.678927 3.918744 3.594365 0.000000 5.031120 7.110842 9.772212 2.163428 2.704027 1.119595 2.946885 4.159541 6.377653 7.342118 2.188945 3.882161 8.699299 8.440834 9.514861 7.031009 9.193129 8.441447 2.976420 2.544262 1.781552 0.000000 3.934492 6.296724 8.420290 2.106118 2.515637 3.405185 1.106380 2.876038 4.894126 6.056636 4.615927 2.163370 7.192664 7.560897 8.630159 5.139090 7.363034 6.438208 2.440199 3.586548 3.622883 3.799478 0.000000 4.999619 7.221882 9.671930 2.163812 2.938064 2.700826 1.119841 4.000835 6.195472 7.257661 4.210625 2.189738 8.523331 8.471016 9.661950 6.650026 8.860449 8.010421 2.714785 3.704792 2.676139 2.748588 1.780269 0.000000 2.132440 4.678710 6.430892 2.763634 2.179776 3.791211 3.775394 1.107573 2.759776 4.087960 3.743794 4.576428 5.112744 6.137240 6.716221 2.854318 5.173374 4.207527 3.091814 2.467205 4.589873 4.428397 3.598453 4.650941 0.000000 2.125633 4.666999 6.434061 2.713267 2.192338 4.147621 2.984361 1.109471 2.751875 4.080384 4.714968 3.874954 5.108884 6.015341 6.814980 2.841719 5.162728 4.191147 2.575803 3.088416 4.769615 4.681217 2.328485 3.840195 1.802050 0.000000 4.484025 6.553258 8.864557 2.819438 2.902346 2.204654 4.271933 3.682512 5.573063 6.557915 1.105320 5.014761 7.766879 7.968950 8.690923 6.059731 8.130989 7.363104 3.798354 2.194511 3.098521 2.576252 4.881915 4.679879 3.324271 4.541896 0.000000 5.324192 7.739079 9.830309 2.778433 3.580832 2.182483 3.990490 4.134044 6.281399 7.485197 1.103956 4.164406 8.593807 9.205572 9.880730 6.409968 8.695895 7.691969 4.576166 3.381942 2.500531 3.106148 4.737052 4.605371 3.598406 4.663007 1.786537 0.000000 6.103331 8.240526 10.625665 3.472605 4.128943 2.188823 4.635124 5.131974 7.247363 8.282242 1.106174 5.022491 9.510371 9.643214 10.435495 7.659756 9.835135 8.985577 4.888388 3.627011 2.505228 2.505601 5.529280 4.851985 4.826432 5.803998 1.784412 1.796709 0.000000 6.362729 8.937659 11.106212 2.839541 4.279818 2.941166 2.205970 4.986947 7.376220 8.670732 3.991751 1.104735 9.805747 10.313865 11.299771 7.411290 9.835000 8.719381 4.664051 4.927817 2.154379 3.654471 3.100294 2.570910 5.128590 4.732091 4.875494 3.848502 4.499674 0.000000 5.524359 8.161197 9.992022 2.776731 3.966988 3.590229 2.182620 4.105930 6.284504 7.651076 4.414230 1.103971 8.633872 9.531189 10.384553 6.062499 8.476952 7.273439 4.468721 4.806519 3.264426 4.480703 2.510595 3.107232 4.173903 3.583444 5.056369 4.014704 5.223666 1.785645 0.000000 6.320873 8.778238 10.787229 3.477235 4.610926 4.153028 2.187853 5.063337 7.199171 8.450812 5.379046 1.106099 9.504065 10.050144 11.087016 7.168914 9.482140 8.387801 4.713202 5.525964 3.645454 4.711355 2.495891 2.512599 5.450165 4.465284 6.076351 5.264842 6.046877 1.783524 1.796875 0.000000 4.456107 2.120199 2.700983 7.909567 6.502105 8.931879 8.261139 5.867456 3.994585 2.785351 9.315566 9.588260 3.018874 1.107684 2.178987 5.028200 4.294831 5.137741 6.043090 6.604182 9.874887 8.793077 7.501955 8.483745 6.520746 6.092099 8.563066 9.698750 10.193368 10.411502 9.578291 9.959881 0.000000 4.641977 2.064340 3.432883 7.938996 6.459483 8.708804 8.525978 6.089463 4.488623 3.300923 8.929683 9.950784 3.819552 1.101737 2.193343 5.734322 5.230091 6.029047 6.045845 6.264278 9.734766 8.433178 7.960666 8.664742 6.652442 6.606981 8.060640 9.442812 9.677746 10.632046 10.015661 10.454009 1.808833 0.000000 5.011607 2.702014 2.119706 8.604044 7.181461 9.399955 9.412419 6.412102 4.323145 3.026859 9.270053 10.671168 2.807701 2.178583 1.107552 5.177484 4.009558 5.043226 7.142879 6.905336 10.453138 9.366848 8.863256 9.815969 6.593256 6.980892 8.304168 9.561402 10.058675 11.344316 10.485688 11.303335 3.098591 2.539024 0.000000 5.999426 3.435097 2.067065 9.668863 8.230288 10.584513 10.267538 7.449956 5.237563 3.814160 10.650694 11.550426 3.310006 2.194371 1.101903 6.039837 4.477066 5.717409 8.000209 8.110873 11.603146 10.500248 9.583887 10.599875 7.806280 7.832251 9.745671 10.966508 11.479206 12.319177 11.408600 12.047847 2.540690 2.582215 1.808482 0.000000 2.775268 4.612744 5.330533 4.700593 4.096461 5.965630 5.198447 2.571889 2.182492 3.449964 6.036712 5.782557 3.914856 5.825205 6.101977 1.093053 3.440164 2.175593 4.636146 4.601708 6.625549 6.613716 4.585813 6.139500 2.347068 2.335175 5.653905 5.724146 7.126212 6.587740 5.148239 6.384191 5.993201 6.660145 6.199700 7.118863 0.000000 5.333240 4.645285 2.606170 8.678345 7.629744 9.880904 9.170632 6.223899 3.937938 3.442077 9.846981 9.973677 2.162711 4.789309 4.044780 3.458049 1.093525 2.193062 7.818078 7.861331 10.706984 10.281446 8.384928 9.917908 6.206063 6.197554 9.160789 9.693313 10.867110 10.842395 9.427899 10.446904 4.849627 5.844965 4.374784 4.608880 4.357395 0.000000 4.660796 5.334845 4.581976 7.192925 6.488482 8.445507 7.617617 4.956272 3.438936 3.920774 8.407473 8.126015 3.423430 6.082740 5.812412 2.174151 2.168009 1.094855 6.904303 6.896797 9.113423 9.066939 6.893373 8.534005 4.727705 4.708456 7.925578 8.039102 9.470350 8.975357 7.411660 8.610395 6.157209 7.107247 6.005361 6.636499 2.495509 2.529135 0.000000 C14H21NO3 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 0 230.15469999999988 AuxInfo=1/0/N:11,12,6,7,18,16,17,5,8,15,14,9,13,10,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,12.3,13.3,14.3/rA:39OOONCCCCC3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1;s2s9;s6;s7;s3s10;s2;s3s14;s9;s13;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8523575 0.1558814 0.1445138 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57057 LenC2= 9658 LenP2D= 30442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.84D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.092476415937 -825.172905032829 -0.080428616891 -825.349124329614 -0.176219296785 -825.360932012949 -0.011807683335 -825.381589829719 -0.020657816770 -825.383002330844 -0.001412501125 -825.383082274613 -0.000079943769 -825.383093677060 -0.000011402447 -825.383096061255 -0.000002384195 -825.383085434148 0.000010627107 -825.383085641546 -0.000000207398 -825.383085695124 -0.000000053577 -825.383085768214 -0.000000073091 -825.383085776345 -0.000000008131 -825.383085776517 -0.000000000172 -825.383085776542 -0.000000000025 -825.383085776563 -0.000000000020 -825.383085777 17 8.213358246931e+02 -4.537647496184e+03 1.584645732487e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 939524096 MDV= 632986700 LenX= 632986700 LenY= 632936975 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= 24753 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311924005. 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= 24753 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= 1.05D-14 1.00D-09 XBig12= 3.10D+02 9.19D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.28D+02 2.43D+00. 117 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 5.43D-01 6.22D-02. 117 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 2.52D-04 1.36D-03. 64 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 2.95D-08 1.35D-05. 5 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 2.54D-12 1.78D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 8.13D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 539 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.670 -5.909 175.141 -0.514 8.638 121.091 348.300 0.200 324.335 -1.714 28.245 188.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2591.500S Sat Nov 4 16:22:45 2017 -18.79114 -18.78953 -18.78234 -13.98544 -9.96192 -9.96119 -9.95946 -9.95812 -9.95557 -9.94385 -9.91841 -9.91684 -9.91681 -9.89978 -9.89634 -9.89422 -9.88176 -9.88034 -0.98493 -0.96134 -0.94684 -0.83323 -0.77202 -0.70626 -0.69945 -0.68485 -0.66576 -0.64683 -0.63257 -0.60083 -0.57179 -0.55818 -0.53475 -0.51619 -0.50409 -0.48624 -0.46400 -0.46013 -0.43721 -0.43525 -0.41717 -0.41077 -0.40350 -0.39694 -0.39510 -0.38863 -0.38145 -0.37641 -0.36042 -0.35134 -0.33913 -0.33565 -0.33153 -0.32650 -0.32259 -0.31759 -0.30978 -0.30788 -0.29757 -0.28712 -0.28705 -0.27861 -0.27078 -0.26094 -0.24504 -0.18451 -0.17471 -0.15936 -0.02005 -0.01636 0.01584 0.05850 0.07905 0.08516 0.08736 0.08857 0.09475 0.10254 0.10378 0.11224 0.11965 0.12369 0.13010 0.13416 0.13998 0.14630 0.15458 0.15518 0.15933 0.16266 0.16677 0.17218 0.17349 0.17713 0.17915 0.18881 0.19109 0.19555 0.19718 0.20058 0.20620 0.20961 0.21994 0.23123 0.23532 0.24978 0.25779 0.26153 0.26590 0.27308 0.27414 0.28264 0.28749 0.29575 0.30106 0.30499 0.30571 0.30731 0.31571 0.32048 0.32617 0.33559 0.34774 0.36191 0.36831 0.37796 0.38089 0.38596 0.39161 0.40115 0.40563 0.41032 0.41342 0.42039 0.42956 0.42979 0.44038 0.44878 0.45897 0.46636 0.47327 0.48617 0.49745 0.50005 0.50862 0.52821 0.57193 0.57500 0.60856 0.61597 0.63387 0.64888 0.66249 0.72214 0.73665 0.76241 0.78566 0.79996 0.80760 0.83907 0.84828 0.86496 0.88258 0.89339 0.89785 0.90647 0.91890 0.93289 0.93879 0.94691 0.95743 0.97069 0.99168 0.99822 1.02622 1.04058 1.05252 1.06217 1.06801 1.07489 1.08264 1.09081 1.09473 1.11008 1.11934 1.13297 1.13591 1.14413 1.15609 1.18956 1.19343 1.20326 1.21152 1.24358 1.28568 1.29659 1.36451 1.39518 1.41342 1.46838 1.51938 1.75710 1.77465 1.82866 22.27754 22.47728 22.49896 22.53425 22.55449 22.55584 22.57160 22.60019 22.63142 22.64534 22.65144 22.65893 22.69970 22.78490 31.53855 41.55152 41.55978 41.58329 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 O O O 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 H H H -0.251981 -0.241983 -0.269000 -0.110233 -0.404249 -0.324142 -0.328339 -0.290368 0.251147 0.073792 -0.671361 -0.671195 0.259194 -0.315666 -0.316183 -0.365619 -0.394430 -0.215805 0.219439 0.223067 0.204142 0.190150 0.207879 0.191185 0.222952 0.204831 0.212182 0.226100 0.206723 0.208488 0.225383 0.207866 0.228120 0.226099 0.229044 0.225536 0.254445 0.248582 0.224206 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 O O O N C C C C C C C C C C C C C C -0.251981 -0.241983 -0.269000 -0.110233 0.038257 0.070150 0.070726 0.137414 0.251147 0.073792 -0.026355 -0.029459 0.259194 0.138553 0.138396 -0.111173 -0.145848 0.008401 0.00000 -3.60380410e-01 -4.92328453e-01 -2.56900372e-01 2.22670340e+02 -5.90864148e+00 1.75141452e+02 -5.13551861e-01 8.63760350e+00 1.21091496e+02 -13.4636 -2.6477 -0.0011 -0.0008 -0.0008 4.7834 18.5831 24.4564 46.0525 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 16.2989 24.3895 46.0209 61.8842 77.9827 86.6834 106.0084 124.2546 141.6290 160.6968 182.4175 222.3775 234.3748 240.1848 286.9141 303.7187 307.3294 322.6199 334.7808 409.4517 431.0565 445.6533 457.8241 480.3713 512.0550 529.6362 541.3344 575.6856 629.4702 670.4162 708.1319 748.7462 762.3844 779.3303 793.6509 796.7608 814.4032 850.3710 858.9694 888.8067 901.6219 916.2926 939.3216 989.0428 1001.7390 1022.0540 1062.4186 1063.3649 1068.2730 1075.7369 1077.0544 1084.6552 1087.5496 1095.3158 1122.6250 1158.6008 1161.5785 1180.0988 1202.1956 1207.5064 1235.9437 1237.9610 1249.0404 1268.2664 1279.9043 1288.4958 1292.5746 1330.5867 1350.7814 1352.6022 1361.5663 1367.7535 1385.1964 1385.8785 1387.6903 1400.4845 1442.3801 1454.3272 1460.3259 1461.0486 1462.1583 1468.1225 1471.0058 1477.6023 1481.1880 1485.7709 1487.7709 1491.9640 1591.3533 1605.5622 2853.8902 2862.7777 2922.4244 2962.8499 2981.6418 2984.7376 2993.5385 3002.5101 3020.9994 3028.8380 3035.1643 3064.2893 3075.0535 3077.9398 3090.3399 3091.7674 3096.4145 3099.1894 3142.4999 3167.2424 3178.5308 3.6045 4.2098 3.6951 3.8148 2.0517 2.6464 3.1494 3.1392 3.5755 1.9765 1.6927 1.3537 3.9181 2.6647 1.9883 2.5628 3.2653 3.1089 2.9682 3.4666 4.1850 4.6711 3.1502 3.5968 3.8197 5.1490 4.7306 5.0359 2.6600 6.7442 2.3518 2.8043 1.8989 4.3552 1.1288 1.2417 1.2151 1.4109 3.4059 2.9144 4.4283 1.9216 1.2857 2.3039 4.3670 3.6038 2.7080 1.6637 2.9938 1.9446 2.2990 2.1362 1.9878 2.8377 1.7188 2.6619 1.4095 1.4751 1.2004 2.2670 1.6469 1.5555 1.3448 2.9002 1.1404 1.2228 1.2213 1.3355 1.3028 1.3050 1.3341 1.3582 1.2338 1.3509 1.5928 3.7407 2.3383 1.2028 1.0616 1.2053 1.0563 1.3479 1.0610 1.5129 1.1169 1.0824 1.0954 1.0792 7.1853 7.9090 1.0719 1.0714 1.0700 1.0568 1.0356 1.0356 1.0678 1.0610 1.0877 1.1023 1.0874 1.0955 1.0981 1.0982 1.1003 1.1004 1.0990 1.1035 1.0866 1.0916 1.0983 0.0006 0.0015 0.0046 0.0086 0.0074 0.0117 0.0209 0.0286 0.0423 0.0301 0.0332 0.0394 0.1268 0.0906 0.0964 0.1393 0.1817 0.1907 0.1960 0.3424 0.4582 0.5466 0.3890 0.4890 0.5901 0.8510 0.8168 0.9833 0.6210 1.7860 0.6948 0.9263 0.6503 1.5585 0.4189 0.4644 0.4748 0.6011 1.4806 1.3565 2.1210 0.9506 0.6684 1.3278 2.5819 2.2180 1.8009 1.1084 2.0130 1.3259 1.5713 1.4807 1.3852 2.0059 1.2763 2.1053 1.1205 1.2103 1.0222 1.9475 1.4822 1.4045 1.2361 2.7485 1.1007 1.1961 1.2022 1.3931 1.4006 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