Gaussian 09 GINC-KIMIK2063 CBGUSER 000103045 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.22639999999984 0 1 AuxInfo=1/0/N:13,14,20,9,10,16,19,7,12,15,8,17,11,18,6,5,2,3,4,1/E:(1,2)(18,19)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,18.1,19.1/rA:44SOO1O1NNCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s5;s7;s9;s5;s1s10;s8;s8;s11;s11;s15;s6s17;s16s18;s17;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s19;s20;s20;s20;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4958.inp" -scrdir="/scratch/" chk=000103045.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000103045 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R41 R42 R43 R44 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 20 2 3 4 12 44 7 8 11 18 42 43 9 21 22 13 14 23 10 24 25 12 26 27 15 16 28 29 30 31 32 33 34 35 17 36 19 37 18 20 19 38 39 40 41 1.6313 1.4521 1.4522 1.7638 0.9861 1.4431 1.4642 1.4022 1.4122 1.0103 1.0117 1.5271 1.097 1.0976 1.5229 1.5233 1.0969 1.5333 1.0961 1.097 1.5229 1.0969 1.097 1.399 1.399 1.0948 1.0954 1.0959 1.0949 1.0954 1.0952 1.096 1.0949 1.3948 1.0876 1.3948 1.0871 1.395 1.4941 1.3949 1.0871 1.0951 1.095 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 2 2 2 3 3 4 1 7 7 8 18 18 42 5 5 5 9 9 21 5 5 5 13 13 14 7 7 7 10 10 24 9 9 9 12 12 26 5 5 15 1 1 1 10 10 28 8 8 8 30 30 31 8 8 8 33 33 34 11 11 17 11 11 19 15 15 18 6 6 17 16 16 18 17 17 17 39 39 40 1 1 1 1 1 1 2 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 3 4 12 4 12 12 44 8 11 11 42 43 43 9 21 22 21 22 22 13 14 23 14 23 23 10 24 25 24 25 25 12 26 27 26 27 27 15 16 16 10 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 36 36 19 37 37 18 20 20 17 19 19 18 38 38 39 40 41 40 41 41 108.7256 108.6909 97.5211 121.4587 108.9678 108.8259 115.4925 118.5902 121.4505 119.9562 121.0521 119.6161 119.3314 110.7464 110.6601 110.1181 109.6848 109.7533 105.7588 109.2411 109.5057 110.0835 111.3687 108.4323 108.1925 112.5576 109.9643 109.8096 108.4412 109.2945 106.5865 112.8618 109.3691 109.1037 109.5274 109.395 106.3751 120.3117 120.2745 119.4138 112.936 107.5457 107.0876 110.763 109.7318 108.6165 109.9496 112.7962 111.2638 106.7712 107.4591 108.3628 111.4193 109.9182 112.7658 107.4233 108.345 106.7223 120.2874 119.8744 119.838 120.2993 120.6218 119.0762 120.0092 118.9211 121.0697 120.7742 119.2345 119.9913 119.9989 119.2462 120.7549 110.5468 110.5469 111.8196 109.4857 107.1576 107.1585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 12 2 2 2 3 3 3 4 4 4 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 42 42 43 43 5 5 5 21 21 21 22 22 22 5 5 5 14 14 14 23 23 23 5 5 5 13 13 13 23 23 23 7 7 7 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 5 5 16 16 5 5 15 15 11 11 36 36 11 11 37 37 15 15 20 20 15 15 15 18 18 18 6 6 17 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 2 2 2 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 18 18 18 18 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 19 19 19 19 44 44 44 10 28 29 10 28 29 10 28 29 9 21 22 9 21 22 13 14 23 13 14 23 15 16 15 16 17 19 17 19 10 24 25 10 24 25 10 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 12 26 27 12 26 27 12 26 27 1 28 29 1 28 29 1 28 29 17 36 17 36 19 37 19 37 18 20 18 20 18 38 18 38 6 19 6 19 39 40 41 39 40 41 16 38 16 38 41.3378 175.4776 -71.6749 172.8067 -64.6789 51.9021 59.9895 -177.4961 -60.9151 -74.4548 48.0595 164.6406 -91.9484 29.908 146.4747 87.4188 -150.7248 -34.1581 -119.5317 118.2555 -0.5723 61.0914 -61.1214 -179.9492 -89.9846 90.0029 89.3741 -90.6384 0.1411 -179.8976 179.9182 -0.1205 -178.0603 -57.0405 59.9389 59.513 -179.4671 -62.4877 -56.2691 64.7508 -178.2698 172.6828 -68.2699 53.7522 -66.2308 52.8166 174.8387 52.7024 171.7498 -66.2281 -53.7355 -172.6991 68.3564 -174.6671 66.3693 -52.5752 66.2565 -52.7071 -171.6516 177.0942 -60.715 55.2624 55.207 177.3979 -66.6247 -60.6139 61.5769 177.5543 -178.645 60.6571 -59.256 59.2531 -61.4448 178.6421 -56.9776 -177.6755 62.4115 179.9817 0.1357 -0.0058 -179.8519 -179.9735 -0.5796 0.014 179.408 -0.0022 179.9432 179.8438 -0.2108 -0.0142 179.8817 -179.4174 0.4784 179.9632 0.0022 0.019 -179.942 119.3448 -119.2611 0.0425 -60.7104 60.6837 179.9873 -179.9556 0.1501 0.006 -179.8883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 264 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 44 44 44 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= 14878 NPrTT= 73644 LenC2= 12525 LenP2D= 38825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.78D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00200 0.00214 0.00264 0.00332 0.00372 0.00431 0.00753 0.00818 0.00841 0.01285 0.01418 0.01516 0.01635 0.01914 0.01988 0.02033 0.02127 0.02160 0.02172 0.02185 0.02563 0.03451 0.03773 0.03908 0.04040 0.04331 0.04564 0.04858 0.04913 0.04925 0.05383 0.05446 0.05522 0.05700 0.05754 0.05799 0.06171 0.06554 0.07136 0.07182 0.07682 0.07937 0.08102 0.08237 0.09756 0.10483 0.11727 0.12009 0.12040 0.12549 0.13211 0.15252 0.15504 0.15596 0.15811 0.15958 0.15991 0.16004 0.16026 0.16040 0.16064 0.16098 0.16157 0.16224 0.16388 0.16748 0.18922 0.19119 0.20321 0.20469 0.21745 0.22133 0.22463 0.22860 0.23528 0.24083 0.24903 0.24999 0.25665 0.26799 0.28301 0.29226 0.29834 0.30116 0.30588 0.30948 0.32441 0.33224 0.33982 0.34014 0.34040 0.34067 0.34105 0.34131 0.34156 0.34189 0.34205 0.34210 0.34230 0.34246 0.34311 0.34413 0.34509 0.34733 0.34841 0.35005 0.35236 0.35657 0.36866 0.37263 0.40224 0.41727 0.42118 0.43178 0.43871 0.45490 0.45686 0.45952 0.46618 0.46633 0.48574 0.50163 0.56129 0.64597 0.89535 RFO step: Lambda=-1.90505454D-08. 1 2 0.00065026 0.00000029 0.00000019 0.00000007 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 R41 R42 R43 R44 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 A73 A74 A75 A76 A77 A78 A79 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 3.57094 3.06551 3.06558 3.66313 1.88954 2.77125 2.82040 2.68453 2.65321 1.91637 1.91814 2.94702 2.09496 2.09064 2.93667 2.92868 2.09504 2.92890 2.09104 2.09404 2.88223 2.09305 2.09260 2.69818 2.69888 2.08096 2.08075 2.09041 2.08377 2.08776 2.08753 2.08934 2.08201 2.66671 2.06396 2.65957 2.06726 2.70115 2.86965 2.68085 2.07400 2.09653 2.09646 2.08420 1.92662 1.92859 1.62662 2.07398 1.93162 1.92495 1.88006 2.01957 2.09001 2.16928 2.11587 2.10182 2.06523 1.98987 1.90020 1.91405 1.88986 1.91057 1.85425 1.97845 1.98703 1.82042 1.97006 1.84544 1.84392 1.94195 1.90712 1.90232 1.92646 1.91783 1.86646 1.92136 1.91456 1.91425 1.91780 1.91960 1.87575 2.13859 2.11515 2.02925 1.91837 1.78748 1.78996 1.99775 2.00165 1.94374 1.91992 1.96595 1.92418 1.88191 1.89025 1.87944 1.92688 1.91262 1.96646 1.89242 1.87862 1.88486 2.14732 2.09297 2.04254 2.11926 2.10877 2.05510 2.08628 2.10394 2.09289 2.11038 2.11022 2.06259 2.12155 2.07637 2.08519 1.95033 1.95124 1.94167 1.87229 1.87194 1.87206 -1.14161 1.18816 -3.12174 -3.10425 -0.97399 1.04270 1.20315 -2.94977 -0.93309 -1.12780 1.00246 3.01915 -1.47473 0.63730 2.65930 1.57135 -2.59981 -0.57781 -1.85112 2.14858 0.14758 1.39086 -0.89262 -2.89362 2.90187 -0.21763 -0.34391 2.81977 -0.01039 3.13070 -3.12671 0.01438 -3.12270 -0.99107 1.04290 1.04272 -3.10883 -1.07487 -0.97165 1.15998 -3.08924 2.95507 -1.22817 0.87161 -1.03622 1.06372 -3.11968 0.97138 3.07133 -1.11207 -0.93988 -3.02312 1.16109 3.05570 0.97245 -1.12652 1.04717 -1.03607 -3.13504 -3.13352 -1.02113 1.03522 1.02927 -3.14152 -1.08516 -1.02502 1.08737 -3.13946 3.12088 1.12100 -1.15694 1.01043 -0.98944 3.01580 -1.05108 -3.05095 0.95430 -3.12707 -0.01479 -0.00655 3.10572 3.11392 -0.03891 -0.00690 3.12345 0.01171 3.14041 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0.00000 0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00007 0.00000 0.00002 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00005 0.00010 -0.00002 0.00000 -0.00002 -0.00014 -0.00003 -0.00003 0.00004 0.00001 0.00000 0.00001 -0.00003 -0.00004 0.00006 -0.00004 0.00003 0.00002 0.00007 -0.00005 0.00000 0.00008 -0.00011 0.00000 -0.00001 0.00000 -0.00003 0.00011 -0.00007 0.00000 0.00004 -0.00008 0.00003 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00002 -0.00001 -0.00006 0.00008 0.00001 0.00000 0.00001 0.00004 -0.00005 -0.00001 0.00001 -0.00002 0.00002 -0.00004 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00005 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00063 -0.00069 -0.00068 0.00051 0.00043 0.00045 0.00044 0.00036 0.00038 0.00049 0.00041 0.00042 -0.00011 -0.00021 -0.00017 -0.00027 -0.00038 -0.00034 -0.00039 -0.00052 -0.00049 -0.00021 -0.00034 -0.00031 0.00020 0.00054 0.00002 0.00036 0.00074 0.00053 -0.00040 -0.00060 0.00012 0.00024 0.00023 0.00022 0.00034 0.00033 0.00020 0.00032 0.00031 -0.00052 -0.00058 -0.00053 -0.00045 -0.00051 -0.00046 -0.00048 -0.00054 -0.00049 -0.00002 -0.00001 -0.00002 -0.00015 -0.00014 -0.00014 -0.00005 -0.00004 -0.00005 0.00016 0.00008 0.00005 0.00010 0.00002 -0.00001 0.00007 -0.00001 -0.00004 -0.00092 -0.00087 -0.00092 -0.00081 -0.00076 -0.00081 -0.00082 -0.00078 -0.00082 0.00020 0.00000 -0.00013 -0.00032 -0.00017 -0.00006 0.00015 0.00025 0.00001 -0.00007 0.00020 0.00012 -0.00006 0.00002 -0.00016 -0.00008 -0.00011 0.00009 -0.00003 0.00017 0.00036 0.00037 0.00038 0.00028 0.00029 0.00030 0.00013 0.00006 -0.00007 -0.00014 3.57100 3.06557 3.06559 3.66325 1.88953 2.77122 2.82038 2.68455 2.65320 1.91637 1.91814 2.94705 2.09496 2.09066 2.93668 2.92866 2.09506 2.92894 2.09105 2.09405 2.88221 2.09306 2.09261 2.69816 2.69890 2.08095 2.08075 2.09043 2.08377 2.08776 2.08754 2.08935 2.08200 2.66673 2.06403 2.65957 2.06728 2.70117 2.86968 2.68087 2.07399 2.09653 2.09645 2.08419 1.92665 1.92853 1.62671 2.07396 1.93162 1.92493 1.87991 2.01954 2.08998 2.16932 2.11588 2.10182 2.06525 1.98983 1.90015 1.91411 1.88982 1.91061 1.85427 1.97852 1.98698 1.82042 1.97013 1.84533 1.84392 1.94193 1.90711 1.90230 1.92657 1.91776 1.86646 1.92140 1.91447 1.91428 1.91776 1.91966 1.87575 2.13860 2.11513 2.02925 1.91832 1.78750 1.78995 1.99769 2.00173 1.94375 1.91991 1.96596 1.92421 1.88186 1.89023 1.87945 1.92686 1.91264 1.96642 1.89241 1.87865 1.88487 2.14731 2.09297 2.04256 2.11929 2.10877 2.05508 2.08629 2.10394 2.09289 2.11038 2.11022 2.06259 2.12153 2.07635 2.08524 1.95035 1.95122 1.94167 1.87230 1.87191 1.87207 -1.14225 1.18747 -3.12242 -3.10373 -0.97356 1.04314 1.20360 -2.94941 -0.93271 -1.12731 1.00287 3.01957 -1.47483 0.63709 2.65912 1.57108 -2.60019 -0.57815 -1.85151 2.14806 0.14709 1.39065 -0.89296 -2.89393 2.90208 -0.21709 -0.34390 2.82013 -0.00965 3.13123 -3.12710 0.01378 -3.12258 -0.99083 1.04313 1.04294 -3.10849 -1.07453 -0.97145 1.16031 -3.08893 2.95455 -1.22874 0.87109 -1.03668 1.06321 -3.12014 0.97090 3.07079 -1.11256 -0.93990 -3.02313 1.16108 3.05555 0.97232 -1.12666 1.04712 -1.03611 -3.13509 -3.13336 -1.02105 1.03528 1.02937 -3.14150 -1.08517 -1.02495 1.08736 -3.13949 3.11996 1.12013 -1.15785 1.00962 -0.99021 3.01499 -1.05190 -3.05173 0.95347 -3.12688 -0.01479 -0.00668 3.10540 3.11375 -0.03897 -0.00675 3.12371 0.01171 3.14034 -3.10117 0.02746 0.01526 -3.13865 -3.11552 0.01375 3.13770 -0.00320 0.00899 -3.13191 2.10088 -2.08346 0.00911 -1.05373 1.04512 3.13768 3.13232 0.00311 -0.00997 -3.13918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.004096 0.000650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.224205e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 20 2 3 4 12 44 7 8 11 18 42 43 9 21 22 13 14 23 10 24 25 12 26 27 15 16 28 29 30 31 32 33 34 35 17 36 19 37 18 20 19 38 39 40 41 1.8897 1.6222 1.6222 1.9384 0.9999 1.4665 1.4925 1.4206 1.404 1.0141 1.015 1.5595 1.1086 1.1063 1.554 1.5498 1.1086 1.5499 1.1065 1.1081 1.5252 1.1076 1.1074 1.4278 1.4282 1.1012 1.1011 1.1062 1.1027 1.1048 1.1047 1.1056 1.1017 1.4112 1.0922 1.4074 1.0939 1.4294 1.5186 1.4186 1.0975 1.1094 1.1094 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 2 3 3 4 1 7 7 8 18 18 42 5 5 5 9 9 21 5 5 5 13 13 14 7 7 7 10 10 24 9 9 9 12 12 26 5 5 15 1 1 1 10 10 28 8 8 8 30 30 31 8 8 8 33 33 34 11 11 17 11 11 19 15 15 18 6 6 17 16 16 18 17 17 17 39 39 40 1 1 1 1 1 1 2 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 3 4 12 4 12 12 44 8 11 11 42 43 43 9 21 22 21 22 22 13 14 23 14 23 23 10 24 25 24 25 25 12 26 27 26 27 27 15 16 16 10 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 36 36 19 37 37 18 20 20 17 19 19 18 38 38 39 40 41 40 41 41 110.3873 110.4999 93.1982 118.8305 110.6739 110.2915 107.7195 115.7129 119.7488 124.2907 121.2305 120.4251 118.3291 114.011 108.8732 109.6668 108.2812 109.4678 106.2406 113.357 113.8483 104.3026 112.8759 105.7361 105.649 111.2654 109.2697 108.9951 110.3782 109.8836 106.9401 110.0859 109.6959 109.6784 109.8818 109.9852 107.4723 122.5321 121.189 116.2677 109.9146 102.415 102.5573 114.4624 114.686 111.3681 110.0031 112.6406 110.2474 107.8253 108.3031 107.6839 110.4022 109.5852 112.6699 108.4277 107.6368 107.9943 123.0323 119.9186 117.0291 121.4247 120.8237 117.7486 119.5349 120.5472 119.9138 120.9156 120.9069 118.1775 121.5561 118.9675 119.4727 111.7459 111.7979 111.2495 107.2744 107.2544 107.2609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3 4 12 2 2 2 3 3 3 4 4 4 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 42 42 43 43 5 5 5 21 21 21 22 22 22 5 5 5 14 14 14 23 23 23 5 5 5 13 13 13 23 23 23 7 7 7 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 5 5 16 16 5 5 15 15 11 11 36 36 11 11 37 37 15 15 20 20 15 15 15 18 18 18 6 6 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 2 2 2 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 18 18 18 18 9 9 9 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55.7176 -64.5448 59.9986 -59.3623 -179.6247 -179.5377 -58.5065 59.314 58.973 -179.9959 -62.1754 -58.7294 62.3018 -179.8777 178.8131 64.2288 -66.2875 57.8933 -56.691 172.7927 -60.2223 -174.8066 54.6771 -179.168 -0.8475 -0.3755 177.9449 178.4145 -2.2294 -0.3954 178.9607 0.6707 179.932 -177.6951 1.5662 0.8778 -179.8324 -178.4974 0.7924 179.7833 -0.1887 0.5172 -179.4547 120.3512 -119.3943 0.5002 -60.3903 59.8642 179.7587 179.4609 0.1746 -0.5672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 276.22639999999984 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4.301665 5.035694 4.801882 5.815852 2.473134 6.675623 5.754997 5.339863 2.795009 1.407384 2.443516 1.418646 0.000000 11.265226 12.142034 11.404058 11.959146 5.041048 2.910201 6.336935 5.395444 7.187825 8.568632 3.878571 9.526381 5.385792 5.208997 2.544730 4.349324 1.518554 2.552273 3.840335 0.000000 5.476428 6.867466 6.030796 5.503064 2.105077 7.498000 1.108607 2.599052 2.178456 2.785667 3.352535 4.187917 3.305176 3.957582 4.516898 3.929793 5.775284 6.121874 5.310193 7.033043 0.000000 5.474505 6.895435 5.592199 5.921471 2.113419 6.215821 1.106320 3.399653 2.192255 2.770700 2.631415 4.190939 4.181655 4.578702 3.975343 2.598544 4.944391 4.923388 3.895336 6.362841 1.771714 0.000000 6.730034 7.718253 7.594288 6.741271 2.067407 7.638196 2.421665 1.108650 2.984347 4.144097 3.400633 5.132728 2.139763 2.134924 4.107342 4.502132 5.504919 6.244210 5.797311 6.494410 2.178201 3.461147 0.000000 4.581365 5.385097 5.029214 5.453536 2.776685 6.447040 2.189842 3.741629 1.106529 2.195681 3.163833 2.764576 5.156584 4.126189 4.476622 2.938769 5.350316 5.218593 4.130758 6.777425 3.092072 2.562895 3.668581 0.000000 4.557695 5.342928 5.482688 4.957506 2.795194 7.723209 2.187446 3.065352 1.108120 2.190528 3.815223 2.755635 4.488761 3.485097 4.998862 4.187322 6.162215 6.394039 5.511948 7.448208 2.509926 3.099622 2.519382 1.779572 0.000000 2.992194 4.504344 3.780677 2.984125 4.174180 9.004787 2.794693 4.729149 2.187719 1.107596 5.215158 2.168417 5.728624 5.686649 6.573617 5.259734 7.693657 7.711636 6.587061 9.089659 2.555028 3.084671 4.019796 3.107397 2.540375 0.000000 3.015717 4.544070 3.070697 3.742878 4.167556 7.939259 2.800864 5.200273 2.187316 1.107357 4.763949 2.169559 6.273835 6.107308 6.191234 4.333812 7.064606 6.771512 5.484612 8.553908 3.134278 2.547053 4.830933 2.545751 3.103981 1.785920 0.000000 2.426529 2.763479 3.770370 3.034086 5.306657 9.630585 4.299598 5.686813 2.858756 2.220332 6.171542 1.101194 7.038335 6.016947 7.458299 6.107892 8.476927 8.419916 7.303536 9.846127 4.456150 4.813021 4.988361 3.202368 2.643905 2.550003 3.119844 0.000000 2.428593 2.807944 3.013614 3.771768 5.323100 8.646925 4.319314 6.113991 2.878467 2.222931 5.811920 1.101086 7.516686 6.450995 7.142727 5.338053 7.925390 7.575852 6.329806 9.371259 4.828806 4.492484 5.693953 2.677468 3.221203 3.119499 2.542889 1.818955 0.000000 9.083612 10.138162 9.884069 8.948416 3.482561 8.068501 4.342533 2.194249 5.315119 6.463409 4.374100 7.554626 1.106198 2.834190 4.344016 5.755996 5.650893 6.780617 6.793320 6.143292 3.979283 5.116056 2.440153 5.889138 4.948571 6.230868 7.009804 7.410854 8.108274 0.000000 9.410162 10.528291 9.965920 9.521981 2.929528 6.468253 4.134222 2.224899 5.328606 6.606821 3.272409 7.799289 1.102682 2.885235 2.870809 4.658879 4.055544 5.249973 5.464376 4.484970 4.123567 4.643318 3.087988 5.654622 5.254651 6.599103 6.929919 7.865627 8.171781 1.785041 0.000000 8.375305 9.678719 8.939898 8.275377 2.741319 7.394067 3.352703 2.196331 4.687667 5.668274 3.625566 6.989026 1.104793 3.538120 3.874959 4.841742 5.167097 6.083853 5.916334 5.908423 2.921486 3.840104 2.497568 5.312790 4.687758 5.421132 5.977942 7.090876 7.548625 1.792161 1.782299 0.000000 7.386765 7.894910 8.249548 7.816700 2.776883 6.791523 3.620136 2.194496 3.513051 4.986012 3.321849 5.496296 3.538715 1.104675 3.696364 4.280792 4.818849 5.531041 5.279553 5.691334 4.067483 4.566367 2.469173 3.498422 2.898412 5.337284 5.690917 5.252925 5.648407 3.819480 3.910939 4.369549 0.000000 8.602918 9.220559 9.554940 8.753626 3.484565 7.684561 4.476910 2.184728 4.768341 6.152295 4.190560 6.820631 2.797872 1.105630 4.190170 5.453041 5.398285 6.434620 6.429919 5.943228 4.559380 5.459950 2.453028 5.027690 4.087502 6.228661 6.889567 6.485012 7.160253 2.593912 3.177294 3.807256 1.793010 0.000000 8.838877 9.509587 9.538483 9.254690 2.904609 5.952161 4.235308 2.220792 4.682361 6.213232 2.987262 6.968028 2.912244 1.101750 2.642949 4.215972 3.697078 4.762236 4.947295 4.243395 4.677696 4.992901 3.084234 4.620216 4.337348 6.532278 6.730026 6.869547 7.090608 3.269944 2.779731 3.915754 1.780916 1.785745 0.000000 9.406600 10.375281 9.800829 9.854675 2.748061 4.603038 4.185291 2.752984 5.167209 6.598660 2.187962 7.657543 2.744905 2.838194 1.092200 3.426905 2.141286 3.425541 3.886257 2.700327 4.678011 4.526351 3.860799 5.083882 5.254686 6.919860 6.797709 7.840420 7.756494 3.553352 2.016491 3.396806 3.568802 3.583969 2.145958 0.000000 6.102422 7.167848 6.004723 7.006726 2.738639 4.601895 2.574821 4.193713 2.858727 3.690315 2.199440 4.634374 5.198455 4.816874 3.434353 1.093947 3.923830 3.436511 2.147349 5.442376 3.631856 2.101796 4.594183 2.299901 3.765937 4.483682 3.347457 5.334580 4.423187 6.200484 5.333631 5.194487 4.578311 5.886504 4.887985 4.359907 0.000000 8.150756 9.037902 7.773504 9.235858 4.643796 2.691359 4.920350 5.985789 5.241526 6.041808 3.456745 6.784595 6.765975 6.306756 3.892437 2.163659 3.441528 2.179261 1.097511 4.727446 5.949036 4.368944 6.658271 4.477098 6.051333 6.893933 5.562322 7.516425 6.312559 7.813523 6.525653 6.858513 6.135401 7.407975 5.965044 4.983726 2.448307 0.000000 11.712966 12.445602 11.861527 12.500723 5.734317 2.905591 7.025099 6.063250 7.695922 9.105211 4.540641 9.929482 6.211986 5.633232 3.287870 4.875356 2.187513 2.884037 4.216926 1.109436 7.795001 7.093290 7.144013 7.166103 7.906867 9.707841 9.119396 10.216405 9.676981 6.908376 5.351858 6.830714 5.981439 6.344561 4.602873 3.486008 5.941542 4.989063 0.000000 11.905956 12.878830 11.933528 12.589717 5.722531 2.905967 6.938065 6.165100 7.905842 9.207197 4.536558 10.243146 5.987174 6.158014 3.282888 4.871958 2.188133 2.881296 4.210396 1.109396 7.596519 6.822532 7.258260 7.521847 8.260883 9.703708 9.087964 10.638087 10.093852 6.776520 5.033891 6.362911 6.689040 6.885016 5.237632 3.463457 5.943635 4.982935 1.786779 0.000000 11.500055 12.387031 11.768789 12.072259 4.997196 3.998750 6.391862 5.049156 7.305725 8.738502 4.069630 9.728149 4.835351 4.792608 2.642171 4.853714 2.176335 3.472966 4.619604 1.102911 6.958321 6.560532 6.155697 7.023749 7.435174 9.157017 8.832491 9.950702 9.674481 5.455924 3.852139 5.451341 5.436587 5.366708 3.796681 2.331274 5.934363 5.596939 1.781332 1.781374 0.000000 11.533751 12.347145 11.356158 12.485368 6.310761 1.014100 7.284047 7.123372 7.931761 9.109834 4.905684 9.939036 7.399942 7.034646 4.087896 4.576222 2.688316 2.115683 3.378159 2.557692 8.175162 7.005240 8.136717 7.268792 8.436765 9.827202 8.847410 10.456270 9.548260 8.305955 6.646932 7.751472 7.218898 7.946501 6.178292 4.770916 5.502720 3.702644 2.376201 2.375456 3.650663 0.000000 10.593842 11.391404 10.230176 11.673044 6.287738 1.015035 6.955732 7.379616 7.433555 8.409376 4.887345 9.148464 7.885366 7.441149 4.558931 4.069822 3.384037 2.108311 2.668765 3.924793 7.934281 6.504198 8.268046 6.667307 8.098106 9.223637 7.997351 9.793642 8.647853 8.883650 7.320516 8.112199 7.435424 8.466147 6.764523 5.492453 4.743136 2.471473 3.864110 3.856636 5.013476 1.742302 0.000000 2.391812 0.999899 3.102682 3.124826 8.750107 12.310668 7.558798 9.322923 6.212775 5.022189 9.440827 3.693101 10.622800 9.697248 10.798823 9.005859 11.643626 11.279137 9.987709 13.091201 7.689969 7.712641 8.625429 6.334335 6.294849 5.239044 5.275949 3.705062 3.734049 11.028837 11.446791 10.530198 8.883414 10.179848 10.496524 11.331093 8.027916 9.854150 13.403503 13.805917 13.350464 13.237152 12.224698 0.000000 0.5140697 0.1027515 0.0905675 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= 247 247 247 247 248 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 73644 LenC2= 12196 LenP2D= 37600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.42D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 242 242 242 242 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1278.87056703510 -1279.06828383685 -0.197716801749 -1279.14413587825 -0.075852041408 -1277.00416580643 2.139970071829 -1279.47135366753 -2.467187861104 -1279.46160900877 0.009744658759 -1279.56998259273 -0.108373583961 -1279.63675298401 -0.066770391278 -1279.63986521994 -0.003112235930 -1279.64065649434 -0.000791274400 -1279.64072906733 -0.000072572988 -1279.64073902139 -0.000009954067 -1279.64053911154 0.000199909851 -1279.64054204382 -0.000002932280 -1279.64054133445 0.000000709370 -1279.64054224591 -0.000000911453 -1279.64054227536 -0.000000029453 -1279.64054227676 -0.000000001406 -1279.64054227716 -0.000000000397 -1279.64054227720 -0.000000000037 -1279.64054227722 -0.000000000022 -1279.64054228 21 1.276661303417e+03 -6.479419789951e+03 2.184222126161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.66519010e+00 1.05185118e+00 -9.78803755e-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 40 41 42 43 44 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.067423283 -0.000734826 -0.060185895 -0.044430917 0.045313953 -0.072093028 0.016304763 0.100559832 0.144281351 -0.092257633 -0.137630381 0.004555084 -0.017339646 -0.021668174 0.008557946 -0.007838889 -0.006933736 -0.001889451 0.001815237 0.006374730 -0.001323065 0.011467689 0.013087724 0.000265818 -0.017543698 0.006078756 -0.001871081 -0.001809439 -0.002376575 0.005361452 -0.006314785 -0.003641250 0.000869276 0.052812038 -0.012015378 -0.019727313 0.006118805 -0.016954065 -0.000575125 0.001283245 -0.011317489 -0.014679851 0.003268584 0.003639694 0.002227252 0.007281556 0.002476724 0.009520546 -0.013356074 0.003266146 -0.021081627 0.027492519 0.022753668 0.007945597 0.000593743 -0.009858235 0.012940202 0.000189012 0.003317606 -0.003052177 -0.002593247 -0.007882972 0.001502602 -0.000076718 0.006018608 0.006030367 -0.007755656 0.000244554 0.003378123 0.006095619 0.005834036 -0.001006415 0.000969463 -0.005497059 -0.005527143 -0.003267451 -0.006792650 0.001670756 0.000760323 0.004247682 0.006089907 -0.003781608 -0.001954230 -0.004189033 0.001802700 0.005616926 -0.001670586 0.002657003 -0.008145714 -0.002677756 0.003364705 0.005597136 -0.000801926 -0.001774490 0.000029200 0.005653421 -0.004865066 0.003365150 -0.001857258 0.001533276 -0.006807481 -0.005559409 0.004447544 0.004350500 0.001997743 -0.002952088 -0.001288117 -0.003349874 -0.002636039 -0.004997299 0.002185366 0.005111198 0.001780099 0.004574560 0.001252841 0.010032167 0.000149089 0.007703292 0.003958415 -0.005021340 -0.003055360 -0.001228529 -0.002698116 0.001143849 0.002883591 -0.001873074 0.002370850 0.001212405 0.001640745 -0.001614332 0.005684860 0.001313344 0.144281351 0.025447747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1279.73852814811 -1279.73853912558 -0.000010977468 -1279.73853699853 0.000002127050 -1279.73853927366 -0.000002275125 -1279.73853929733 -0.000000023671 -1279.73853931298 -0.000000015651 -1279.73853931515 -0.000000002168 -1279.73853931550 -0.000000000358 -1279.73853931555 -0.000000000045 -1279.73853931554 0.000000000009 -1279.73853932 10 1.274271768742e+03 -6.344841441353e+03 2.118792573182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.302031 -18.793929 -18.776645 -18.776590 -14.009604 -13.998599 -9.965074 -9.945554 -9.938495 -9.933590 -9.931455 -9.929151 -9.915778 -9.903208 -9.895028 -9.892066 -9.891435 -9.889422 -9.889312 -9.888606 -7.892993 -5.912700 -5.911865 -5.909748 -0.988265 -0.908380 -0.888393 -0.858360 -0.830081 -0.762970 -0.751079 -0.716635 -0.697678 -0.684981 -0.656285 -0.623771 -0.619775 -0.615580 -0.573642 -0.560377 -0.551377 -0.538732 -0.499967 -0.474155 -0.469903 -0.468663 -0.460235 -0.447090 -0.442419 -0.434265 -0.415082 -0.401003 -0.395606 -0.388864 -0.386323 -0.376627 -0.375025 -0.372168 -0.364115 -0.359661 -0.355293 -0.351765 -0.346572 -0.344218 -0.334484 -0.324908 -0.323483 -0.319074 -0.309323 -0.306891 -0.294462 -0.285971 -0.275921 -0.275093 -0.268534 -0.251119 -0.250389 -0.238573 -0.209509 -0.201930 -0.137567 -0.120765 -0.057648 -0.024581 -0.009944 0.002690 0.021054 0.049885 0.055514 0.060594 0.071006 0.076562 0.084793 0.087454 0.093296 0.108419 0.112150 0.116673 0.118347 0.121871 0.127609 0.130601 0.137605 0.143087 0.145956 0.148822 0.155177 0.159321 0.164686 0.171309 0.172646 0.173310 0.176893 0.183379 0.192336 0.203083 0.206090 0.209109 0.215059 0.220062 0.228871 0.234958 0.240838 0.251531 0.262668 0.268803 0.273231 0.278297 0.283291 0.289373 0.299096 0.304519 0.310767 0.313648 0.322005 0.326472 0.333691 0.343746 0.355041 0.360301 0.372171 0.378265 0.385587 0.389125 0.392292 0.400445 0.408565 0.412243 0.418215 0.424534 0.426496 0.435833 0.437395 0.445570 0.447927 0.460943 0.471050 0.482382 0.486523 0.505201 0.522167 0.529531 0.534285 0.542321 0.548135 0.567734 0.575014 0.585149 0.598971 0.603319 0.613782 0.635151 0.643987 0.657569 0.660252 0.663796 0.703264 0.729643 0.744610 0.749995 0.756392 0.779667 0.781819 0.804722 0.814049 0.828037 0.840457 0.851141 0.862507 0.870294 0.889122 0.898716 0.939617 0.945777 0.965662 0.967478 0.971949 0.981926 0.985431 1.010834 1.021898 1.022359 1.031413 1.042344 1.052868 1.064548 1.077185 1.086317 1.107121 1.114795 1.120402 1.125505 1.131506 1.146392 1.170595 1.175218 1.195561 1.214352 1.241617 1.245857 1.255369 1.300454 1.316068 1.328112 1.357614 1.380292 1.416667 1.439902 1.475073 1.504547 1.581863 1.602122 5.056747 5.061765 5.072616 7.240275 22.316621 22.476382 22.514581 22.557623 22.577991 22.608342 22.613882 22.634186 22.635923 22.644383 22.663064 22.676378 22.749154 22.822660 31.503049 31.584693 41.366414 41.401926 41.442254 191.456976 121.098226 29.119773 29.118893 29.118899 22.047234 22.047366 15.954845 15.960972 15.958301 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177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74113 1.22723 0.97899 1.00459 1.17523 0.54653 1.79737 1.79558 1.79575 0.21024 0.20851 0.20932 0.68971 0.68831 0.68063 0.54035 0.29091 0.39447 1.13264 0.85923 0.96266 0.95973 1.01486 1.25515 1.06723 0.31210 0.54792 0.46676 1.13289 0.85888 0.98257 1.01654 1.19308 1.08150 0.97815 0.50045 0.42121 0.35978 1.13289 0.85888 0.98242 1.01680 1.17406 0.84481 1.23410 0.49003 0.29762 0.49466 1.15909 0.83118 0.80254 0.74183 0.99586 1.01651 1.07645 0.15966 0.15405 0.24123 1.15902 0.83144 0.80769 0.75878 0.99157 0.99744 1.16743 0.24700 0.25580 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0.234474 0.290340 0.291477 0.207717 0.221615 0.225361 0.224271 0.209950 0.241126 0.214999 0.220158 0.210710 0.224236 0.224897 0.233715 0.316768 0.300448 0.373599 0.00000 2.10737590e+00 2.38981184e-01 -1.22878588e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3564 0.6074 -3.1233 6.2302 -137.6314 -121.2371 -140.6885 2.7943 13.0541 5.9086 -4.4458 11.9486 -7.5029 2.7943 13.0541 5.9086 304.1569 41.9554 -66.3045 121.0098 117.7799 -108.9948 93.9263 -10.7980 -10.0367 9.0922 -10749.5392 -1907.5576 -1197.2426 -513.3671 1179.9957 -168.5465 -167.4686 1011.0003 -285.2804 -2250.5088 -2510.1166 -539.0714 -1.2824 388.1941 -89.4373 0 -1279.7385393 4.631E-9 8.172E-6 -3.3053094,8.8835109,-5.5782015,2.0774573,9.7054117,4.3928868 C01 [X(C14H24N2O3S1)] 2.1073759 0.2389812 -1.2287859 @ -0.000015312 -0.000013199 0.000004876 -0.000007728 0.000001059 -0.000002530 -0.000002075 0.000000320 0.000016691 0.000004000 0.000000855 0.000002324 0.000012663 -0.000025854 -0.000015273 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-0.000007333 -0.000000129 0.000001726 -0.000001441 -0.000000649 0.000005795 -0.000002272 -0.000007068 0.000003385 0.000000492 0.000007924 -0.000016065 -0.000007865 -0.000002717 -0.000003213 0.000004284 -0.000002506 -0.000006409 0.000006717 0.000001071 0.000003723 0.000000054 -0.000003132 0.000000030 0.000000986 -0.000000168 0.000007372 -0.000004341 -0.000003381 0.000003154 -0.000003176 -0.000002670 0.000000877 0.000001867 0.000002258 -0.000005137 0.000009047 276.22639999999984 AuxInfo=1/0/N:13,14,20,9,10,16,19,7,12,15,8,17,11,18,6,5,2,3,4,1/E:(1,2)(18,19)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,18.1,19.1/rA:44SOO1O1NNCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s5;s7;s9;s5;s1s10;s8;s8;s11;s11;s15;s6s17;s16s18;s17;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s19;s20;s20;s20;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000103045 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H24N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.22639999999984 0 1 AuxInfo=1/0/N:13,14,20,9,10,16,19,7,12,15,8,17,11,18,6,5,2,3,4,1/E:(1,2)(18,19)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,18.1,19.1/rA:44SOO1O1NNCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s5;s7;s9;s5;s1s10;s8;s8;s11;s11;s15;s6s17;s16s18;s17;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s19;s20;s20;s20;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1899.inp" -scrdir="/scratch/" chk=000103045-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 000103045 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000195 0.000058 0.130514 0.025925 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.510451e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1672.0385994628 256 588 256 81 81 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 44 44 44 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 0 0 0 0 0 276.22639999999984 AuxInfo=1/0/N:13,14,20,9,10,16,19,7,12,15,8,17,11,18,6,5,2,3,4,1/E:(1,2)(18,19)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,18.1,19.1/rA:44SOO1O1NNCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s5;s7;s9;s5;s1s10;s8;s8;s11;s11;s15;s6s17;s16s18;s17;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s19;s20;s20;s20;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.889662 0.000000 1.622195 2.887575 0.000000 1.622233 2.889558 2.793056 0.000000 6.724123 7.825878 7.186577 7.115864 0.000000 10.609656 11.437081 10.382690 11.598121 5.718888 0.000000 5.408128 6.684895 5.837446 5.755712 1.466479 6.559685 0.000000 7.401788 8.388387 8.116249 7.576139 1.492490 6.686438 2.505449 0.000000 4.258109 5.288504 4.885605 4.828320 2.538463 7.144168 1.559498 3.320366 0.000000 2.845687 4.194563 3.461269 3.409491 3.890914 8.251039 2.566621 4.670873 1.549908 0.000000 7.477637 8.511320 7.721229 8.090582 1.420594 4.298498 2.497215 2.575780 3.380219 4.715517 0.000000 1.938445 2.781566 2.934184 2.927505 5.057815 9.062013 3.910685 5.712348 2.520349 1.525207 5.791794 0.000000 8.590937 9.722683 9.248554 8.592343 2.545892 7.102989 3.515445 1.554020 4.656143 5.850768 3.357909 7.035850 0.000000 8.039880 8.721816 8.858123 8.343925 2.549470 6.698182 3.659605 1.549793 3.992583 5.469795 3.134079 6.204304 2.586369 0.000000 8.882638 9.852860 9.141390 9.473794 2.497662 3.744068 3.814635 3.057988 4.725224 6.116644 1.427815 7.154091 3.403249 3.246534 0.000000 7.097035 8.114747 7.080302 7.934362 2.481765 3.748610 2.900998 3.857187 3.465144 4.551795 1.428187 5.525048 4.724240 4.359981 2.425556 0.000000 9.793488 10.707914 9.892450 10.527400 3.799377 2.465074 4.982180 4.461688 5.792549 7.124494 2.495334 8.090118 4.738875 4.477854 1.411159 2.830817 0.000000 9.491583 10.381991 9.386375 10.391406 4.314936 1.404019 5.192889 5.309670 5.837069 7.006824 2.894510 7.890483 5.792829 5.416134 2.454218 2.466382 1.429387 0.000000 8.189460 9.118890 8.003726 9.148635 3.772708 2.455604 4.301664 5.035693 4.801882 5.815852 2.473134 6.675623 5.754996 5.339862 2.795009 1.407384 2.443515 1.418646 0.000000 11.265226 12.142034 11.404057 11.959147 5.041048 2.910201 6.336935 5.395444 7.187825 8.568633 3.878572 9.526381 5.385792 5.208997 2.544730 4.349324 1.518555 2.552273 3.840335 0.000000 5.476427 6.867466 6.030796 5.503064 2.105078 7.498000 1.108607 2.599052 2.178456 2.785667 3.352536 4.187917 3.305176 3.957583 4.516899 3.929793 5.775284 6.121875 5.310193 7.033044 0.000000 5.474505 6.895435 5.592198 5.921471 2.113418 6.215821 1.106320 3.399652 2.192255 2.770700 2.631414 4.190938 4.181655 4.578701 3.975342 2.598544 4.944390 4.923389 3.895336 6.362841 1.771715 0.000000 6.730034 7.718253 7.594288 6.741271 2.067407 7.638196 2.421664 1.108650 2.984347 4.144097 3.400633 5.132728 2.139763 2.134924 4.107342 4.502133 5.504919 6.244211 5.797311 6.494410 2.178201 3.461147 0.000000 4.581365 5.385097 5.029214 5.453536 2.776685 6.447039 2.189842 3.741628 1.106529 2.195682 3.163833 2.764576 5.156584 4.126189 4.476621 2.938769 5.350316 5.218593 4.130758 6.777425 3.092073 2.562894 3.668581 0.000000 4.557695 5.342928 5.482687 4.957506 2.795194 7.723208 2.187446 3.065352 1.108120 2.190528 3.815223 2.755634 4.488761 3.485098 4.998862 4.187322 6.162215 6.394039 5.511948 7.448208 2.509926 3.099622 2.519383 1.779572 0.000000 2.992194 4.504344 3.780677 2.984125 4.174180 9.004786 2.794693 4.729149 2.187719 1.107595 5.215157 2.168416 5.728624 5.686649 6.573617 5.259734 7.693656 7.711636 6.587060 9.089659 2.555027 3.084671 4.019795 3.107397 2.540375 0.000000 3.015717 4.544071 3.070696 3.742879 4.167557 7.939259 2.800865 5.200273 2.187317 1.107358 4.763949 2.169559 6.273836 6.107308 6.191234 4.333812 7.064606 6.771513 5.484612 8.553908 3.134278 2.547054 4.830933 2.545752 3.103982 1.785921 0.000000 2.426529 2.763478 3.770369 3.034085 5.306657 9.630584 4.299598 5.686813 2.858756 2.220332 6.171542 1.101194 7.038336 6.016948 7.458298 6.107892 8.476927 8.419916 7.303536 9.846128 4.456150 4.813020 4.988362 3.202369 2.643905 2.550003 3.119844 0.000000 2.428593 2.807945 3.013614 3.771768 5.323100 8.646924 4.319314 6.113991 2.878467 2.222931 5.811920 1.101086 7.516686 6.450995 7.142727 5.338053 7.925389 7.575852 6.329806 9.371259 4.828806 4.492484 5.693953 2.677469 3.221203 3.119499 2.542889 1.818955 0.000000 9.083612 10.138162 9.884069 8.948417 3.482562 8.068501 4.342533 2.194250 5.315119 6.463409 4.374100 7.554626 1.106199 2.834190 4.344016 5.755997 5.650893 6.780618 6.793321 6.143293 3.979283 5.116056 2.440154 5.889138 4.948571 6.230868 7.009805 7.410854 8.108274 0.000000 9.410162 10.528292 9.965919 9.521982 2.929529 6.468252 4.134221 2.224899 5.328606 6.606821 3.272409 7.799289 1.102682 2.885235 2.870809 4.658879 4.055544 5.249973 5.464375 4.484970 4.123567 4.643318 3.087989 5.654621 5.254651 6.599102 6.929919 7.865628 8.171781 1.785042 0.000000 8.375305 9.678719 8.939898 8.275378 2.741320 7.394067 3.352703 2.196332 4.687668 5.668274 3.625566 6.989026 1.104794 3.538120 3.874959 4.841743 5.167097 6.083854 5.916334 5.908424 2.921487 3.840104 2.497568 5.312790 4.687758 5.421132 5.977943 7.090877 7.548625 1.792161 1.782299 0.000000 7.386765 7.894910 8.249548 7.816700 2.776884 6.791522 3.620136 2.194496 3.513051 4.986012 3.321849 5.496296 3.538715 1.104675 3.696364 4.280793 4.818849 5.531041 5.279553 5.691334 4.067483 4.566367 2.469174 3.498421 2.898412 5.337283 5.690917 5.252926 5.648407 3.819481 3.910939 4.369549 0.000000 8.602917 9.220558 9.554939 8.753626 3.484565 7.684561 4.476910 2.184728 4.768341 6.152294 4.190559 6.820631 2.797871 1.105630 4.190171 5.453042 5.398285 6.434620 6.429919 5.943228 4.559380 5.459949 2.453027 5.027690 4.087502 6.228660 6.889568 6.485012 7.160252 2.593912 3.177294 3.807255 1.793011 0.000000 8.838877 9.509588 9.538483 9.254691 2.904609 5.952161 4.235308 2.220792 4.682361 6.213233 2.987262 6.968028 2.912243 1.101750 2.642949 4.215972 3.697077 4.762236 4.947294 4.243395 4.677697 4.992901 3.084235 4.620216 4.337348 6.532277 6.730027 6.869547 7.090608 3.269944 2.779731 3.915754 1.780916 1.785745 0.000000 9.406600 10.375281 9.800829 9.854675 2.748062 4.603037 4.185291 2.752985 5.167209 6.598660 2.187962 7.657543 2.744904 2.838194 1.092201 3.426906 2.141286 3.425541 3.886257 2.700327 4.678012 4.526351 3.860800 5.083882 5.254687 6.919860 6.797710 7.840421 7.756495 3.553353 2.016491 3.396807 3.568802 3.583969 2.145958 0.000000 6.102422 7.167849 6.004723 7.006727 2.738638 4.601894 2.574820 4.193712 2.858727 3.690316 2.199439 4.634374 5.198455 4.816874 3.434352 1.093947 3.923829 3.436511 2.147349 5.442376 3.631857 2.101795 4.594183 2.299902 3.765937 4.483682 3.347457 5.334580 4.423188 6.200484 5.333631 5.194487 4.578312 5.886504 4.887985 4.359907 0.000000 8.150756 9.037902 7.773504 9.235858 4.643796 2.691359 4.920350 5.985789 5.241526 6.041809 3.456746 6.784595 6.765975 6.306756 3.892437 2.163659 3.441529 2.179261 1.097511 4.727446 5.949037 4.368945 6.658272 4.477098 6.051333 6.893933 5.562322 7.516426 6.312560 7.813524 6.525653 6.858513 6.135401 7.407976 5.965044 4.983726 2.448307 0.000000 11.712966 12.445603 11.861527 12.500724 5.734317 2.905591 7.025099 6.063251 7.695922 9.105211 4.540641 9.929482 6.211985 5.633232 3.287870 4.875356 2.187514 2.884037 4.216926 1.109435 7.795002 7.093290 7.144013 7.166103 7.906867 9.707841 9.119396 10.216405 9.676981 6.908376 5.351858 6.830715 5.981439 6.344562 4.602872 3.486008 5.941542 4.989064 0.000000 11.905956 12.878830 11.933527 12.589717 5.722530 2.905967 6.938065 6.165101 7.905842 9.207198 4.536558 10.243146 5.987174 6.158014 3.282888 4.871958 2.188133 2.881296 4.210396 1.109396 7.596520 6.822532 7.258260 7.521846 8.260883 9.703707 9.087964 10.638087 10.093852 6.776521 5.033891 6.362911 6.689040 6.885017 5.237632 3.463457 5.943634 4.982935 1.786779 0.000000 11.500055 12.387031 11.768789 12.072260 4.997197 3.998750 6.391862 5.049157 7.305725 8.738503 4.069630 9.728149 4.835351 4.792608 2.642172 4.853715 2.176336 3.472966 4.619604 1.102911 6.958322 6.560532 6.155698 7.023749 7.435175 9.157017 8.832492 9.950703 9.674481 5.455925 3.852140 5.451342 5.436587 5.366709 3.796681 2.331274 5.934363 5.596940 1.781331 1.781374 0.000000 11.533751 12.347146 11.356158 12.485368 6.310761 1.014100 7.284047 7.123372 7.931761 9.109835 4.905684 9.939036 7.399941 7.034646 4.087896 4.576222 2.688316 2.115683 3.378159 2.557691 8.175163 7.005240 8.136717 7.268792 8.436765 9.827202 8.847410 10.456270 9.548260 8.305955 6.646932 7.751472 7.218898 7.946501 6.178292 4.770916 5.502720 3.702644 2.376201 2.375456 3.650662 0.000000 10.593842 11.391404 10.230175 11.673044 6.287737 1.015036 6.955731 7.379616 7.433555 8.409376 4.887345 9.148463 7.885365 7.441148 4.558931 4.069821 3.384037 2.108310 2.668765 3.924793 7.934281 6.504198 8.268046 6.667306 8.098105 9.223636 7.997350 9.793642 8.647852 8.883650 7.320516 8.112200 7.435424 8.466147 6.764522 5.492453 4.743135 2.471472 3.864110 3.856636 5.013476 1.742303 0.000000 2.391812 0.999899 3.102683 3.124826 8.750107 12.310668 7.558799 9.322923 6.212776 5.022189 9.440827 3.693101 10.622800 9.697248 10.798823 9.005859 11.643626 11.279138 9.987710 13.091202 7.689969 7.712642 8.625429 6.334335 6.294849 5.239044 5.275949 3.705062 3.734050 11.028838 11.446792 10.530199 8.883414 10.179848 10.496525 11.331094 8.027917 9.854151 13.403503 13.805917 13.350465 13.237152 12.224698 0.000000 C14H24N2O3S 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 0 0 0 0 0 276.22639999999984 AuxInfo=1/0/N:13,14,20,9,10,16,19,7,12,15,8,17,11,18,6,5,2,3,4,1/E:(1,2)(18,19)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,18.1,19.1/rA:44SOO1O1NNCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s5;s7;s9;s5;s1s10;s8;s8;s11;s11;s15;s6s17;s16s18;s17;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s19;s20;s20;s20;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5140698 0.1027515 0.0905675 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= 14878 NPrTT= 73644 LenC2= 12196 LenP2D= 37600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.42D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 241 242 242 242 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1278.94168732590 -1278.72330616797 0.218381157930 -1279.16295968619 -0.439653518221 -1277.96175788721 1.201201798982 -1279.51334446751 -1.551586580299 -1278.69126188203 0.822082585482 -1279.54414893447 -0.852887052440 -1279.72730197849 -0.183153044026 -1279.73444370505 -0.007141726561 -1279.73657004286 -0.002126337808 -1279.73809669855 -0.001526655691 -1279.73829073103 -0.000194032475 -1279.73831652262 -0.000025791596 -1279.73831883273 -0.000002310107 -1279.73846506053 -0.000146227796 -1279.73846521350 -0.000000152973 -1279.73846503787 0.000000175626 -1279.73846544293 -0.000000405061 -1279.73846549924 -0.000000056309 -1279.73846550609 -0.000000006846 -1279.73846550669 -0.000000000603 -1279.73846550671 -0.000000000022 -1279.73846550675 -0.000000000035 -1279.73846550674 0.000000000011 -1279.73846551 24 1.274272007025e+03 -6.344842156135e+03 2.118793084141e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589943. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 2.14D+04 1.45D+02. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.29D+03 5.28D+00. 132 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 8.17D+00 4.39D-01. 132 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 4.48D-03 8.60D-03. 71 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 3.75D-07 6.61D-05. 6 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 2.94D-11 6.18D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 4.20D-15 8.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 608 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 337.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 641.999 -9.700 225.446 -9.127 -1.101 145.237 1837.137 -16.153 483.168 -73.220 -4.512 300.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3937.200S 2017-07-30T08:16:38.000+02:00 -88.30203 -18.79393 -18.77664 -18.77659 -14.00959 -13.99860 -9.96507 -9.94555 -9.93848 -9.93359 -9.93145 -9.92914 -9.91577 -9.90321 -9.89503 -9.89206 -9.89144 -9.88942 -9.88931 -9.88860 -7.89299 -5.91270 -5.91187 -5.90975 -0.98826 -0.90838 -0.88839 -0.85835 -0.83008 -0.76296 -0.75108 -0.71663 -0.69767 -0.68498 -0.65628 -0.62377 -0.61977 -0.61558 -0.57364 -0.56038 -0.55137 -0.53873 -0.49996 -0.47415 -0.46990 -0.46866 -0.46023 -0.44708 -0.44242 -0.43426 -0.41508 -0.40100 -0.39560 -0.38886 -0.38632 -0.37662 -0.37502 -0.37217 -0.36411 -0.35966 -0.35529 -0.35176 -0.34657 -0.34422 -0.33448 -0.32491 -0.32348 -0.31907 -0.30932 -0.30689 -0.29446 -0.28597 -0.27592 -0.27509 -0.26853 -0.25112 -0.25039 -0.23857 -0.20951 -0.20192 -0.13757 -0.12076 -0.05765 -0.02459 -0.00994 0.00270 0.02105 0.04988 0.05552 0.06060 0.07103 0.07658 0.08479 0.08746 0.09330 0.10842 0.11216 0.11670 0.11835 0.12188 0.12761 0.13060 0.13761 0.14310 0.14597 0.14883 0.15518 0.15932 0.16470 0.17134 0.17266 0.17332 0.17691 0.18339 0.19234 0.20309 0.20611 0.20911 0.21508 0.22007 0.22888 0.23500 0.24085 0.25158 0.26271 0.26882 0.27325 0.27830 0.28331 0.28939 0.29909 0.30453 0.31079 0.31369 0.32201 0.32648 0.33374 0.34377 0.35505 0.36030 0.37216 0.37826 0.38558 0.38910 0.39227 0.40050 0.40857 0.41223 0.41822 0.42453 0.42649 0.43586 0.43746 0.44559 0.44793 0.46097 0.47106 0.48236 0.48650 0.50519 0.52209 0.52956 0.53430 0.54232 0.54814 0.56780 0.57503 0.58515 0.59898 0.60335 0.61379 0.63516 0.64399 0.65755 0.66018 0.66389 0.70327 0.72965 0.74461 0.74998 0.75641 0.77967 0.78181 0.80472 0.81406 0.82806 0.84046 0.85114 0.86253 0.87031 0.88913 0.89871 0.93962 0.94579 0.96566 0.96748 0.97195 0.98194 0.98544 1.01084 1.02190 1.02238 1.03143 1.04233 1.05288 1.06455 1.07721 1.08632 1.10713 1.11482 1.12041 1.12550 1.13150 1.14640 1.17061 1.17525 1.19556 1.21438 1.24163 1.24588 1.25536 1.30049 1.31608 1.32811 1.35762 1.38028 1.41669 1.43993 1.47511 1.50454 1.58186 1.60214 5.05673 5.06175 5.07262 7.24026 22.31662 22.47639 22.51459 22.55764 22.57799 22.60835 22.61389 22.63419 22.63593 22.64439 22.66308 22.67638 22.74916 22.82266 31.50305 31.58471 41.36641 41.40193 41.44226 191.45697 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 40 41 42 43 44 S O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.025122 -0.578278 -0.525029 -0.526268 -0.178693 -0.707071 -0.492467 -0.049234 -0.375262 -0.304669 0.484950 -0.617722 -0.680760 -0.698622 -0.559557 -0.380855 0.328977 0.338408 -0.462006 -0.851320 0.229005 0.237934 0.200369 0.239678 0.206643 0.231055 0.234465 0.290349 0.291481 0.207719 0.221610 0.225323 0.224243 0.209927 0.241102 0.214973 0.220084 0.210761 0.224210 0.224887 0.233706 0.316773 0.300456 0.373602 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O N N C C C C C C C C C C C C C C 1.025122 -0.204676 -0.525029 -0.526268 -0.178693 -0.089842 -0.025529 0.151136 0.071059 0.160850 0.484950 -0.035892 -0.026108 -0.023350 -0.344584 -0.160771 0.328977 0.338408 -0.251244 -0.168517 0.00000 2.27970015e+00 2.48450623e-01 8.65986479e-01 6.41999149e+02 -9.69953943e+00 2.25445563e+02 -9.12694326e+00 -1.10050330e+00 1.45236689e+02 -14.3332 -7.5256 -5.4765 -0.0013 -0.0008 0.0011 1.7081 11.6598 17.6999 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.5586 10.0461 17.0434 41.2597 46.1655 67.3716 85.8885 90.4767 109.8591 137.2994 153.2606 163.3059 166.5386 171.4937 173.3451 174.7672 199.2286 215.5316 234.1677 241.1022 258.1264 270.7125 284.8454 296.4982 305.3062 321.5819 328.1345 338.1801 357.5790 381.9432 416.6773 427.4893 437.1928 459.8089 500.9590 533.5342 539.8097 576.8392 583.2219 611.3496 666.7667 724.1896 752.9937 765.2236 781.2590 789.7803 823.6739 832.4357 858.1819 891.0932 894.5427 906.2001 911.7180 936.7534 944.0507 962.0923 986.5231 995.3295 1003.8330 1024.9451 1032.8195 1040.2697 1073.8241 1080.0846 1116.0822 1128.4952 1135.4110 1153.8498 1163.1873 1197.6111 1204.4846 1229.9429 1243.6779 1279.4561 1283.6741 1293.1627 1300.8875 1313.9555 1320.9570 1337.0167 1340.7744 1354.0149 1369.7809 1378.6934 1394.9328 1396.4222 1409.3779 1413.8229 1442.8343 1460.7536 1468.9693 1471.2442 1472.3721 1473.9494 1480.4256 1485.3378 1489.3939 1492.4780 1519.2495 1575.8179 1630.3264 1647.5279 2948.6149 2968.2856 2981.8840 2983.8645 2985.4395 2992.0940 2992.5572 3015.0137 3023.6226 3040.7239 3058.0223 3062.9501 3076.6412 3080.2336 3082.3658 3096.5874 3104.2601 3113.9237 3150.1859 3157.0958 3174.2197 3498.7347 3577.5434 3717.9119 8.0834 4.7180 5.2427 3.8469 3.6855 5.6480 2.4373 2.3414 3.7953 2.5037 3.3667 2.2700 4.4102 1.4496 1.4363 1.2605 1.1149 1.7905 2.1140 1.7589 3.7643 3.0731 4.1826 3.1836 3.7832 1.8979 3.7734 1.8162 2.4352 6.7003 3.1269 3.0751 2.9600 4.1779 2.8830 9.8297 4.0721 4.3412 3.5063 3.1984 5.0743 3.4146 1.0845 4.0251 1.2961 1.5074 2.3837 10.8357 1.3976 1.7814 3.0051 1.3679 1.3497 1.3310 2.9237 2.1084 3.9604 1.8340 1.3041 1.4406 3.2907 1.5036 3.1697 1.4736 1.6916 1.9814 2.4204 2.0954 1.4467 3.0758 1.8256 1.1997 1.5151 1.4158 1.2977 1.0678 1.2536 1.7677 1.3173 1.9563 1.3676 1.2635 3.9681 1.2043 1.2559 1.2860 1.8807 1.1158 2.0800 1.0499 1.0701 1.0459 1.0507 1.0673 1.0990 1.2958 1.0856 1.1175 2.7387 6.9371 1.4509 3.0049 1.0392 1.0627 1.0681 1.0579 1.0449 1.0458 1.0565 1.0975 1.0970 1.1037 1.0560 1.1055 1.0996 1.0954 1.0994 1.0990 1.0980 1.0885 1.1109 1.0927 1.0888 1.0666 1.0447 1.1036 0.0003 0.0003 0.0009 0.0039 0.0046 0.0151 0.0106 0.0113 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