Gaussian 09 GINC-KIMIK2024 CBGUSER 000267801 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 404.27279999999973 0 1 AuxInfo=1/0/N:29,28,18,19,21,22,14,15,24,16,20,17,25,23,26,27,13,12,8,9,11,10,7,5,6,2,3,4,1/E:(3,4)(5,6)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,23.1,24.1,25.1,26.1,27.1/rA:49SO1O1OO1O1O1NN2NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s5s6;;s1;;;s8s14;s14;s8;s16;s16;s1;s18s20;s19s20;s10s17;s17;s9s11s24;s9s13s23;s4s7s11;s4;s28;s14;s14;s15;s15;s8;s18;s19;s21;s22;s24;s11;s12;s12;s13;s13;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15724.inp" -scrdir="/scratch/" chk=000267801.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 000267801 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 32 16 16 16 16 16 16 14 14 14 14 14 14 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 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 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 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 R45 R46 R47 R48 R49 R50 1 1 1 1 4 4 5 6 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 28 28 28 29 29 29 2 3 12 20 27 28 10 10 27 15 17 34 25 26 23 25 27 40 41 42 26 43 44 15 16 30 31 32 33 18 19 23 24 21 35 22 36 21 22 37 38 26 25 39 29 45 46 47 48 49 1.4482 1.4482 1.7218 1.726 1.3873 1.4753 1.2319 1.2358 1.2006 1.4853 1.3677 1.0393 1.3607 1.3798 1.4198 1.4123 1.4194 1.0285 1.0179 1.0179 1.3635 1.0151 1.022 1.5372 1.5044 1.1123 1.1123 1.1164 1.1164 1.4039 1.4039 1.4548 1.4116 1.3963 1.0892 1.3963 1.0892 1.3986 1.3986 1.0966 1.0966 1.4499 1.4085 1.0815 1.5118 1.1039 1.1039 1.0991 1.0991 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 2 2 2 3 3 12 27 15 15 17 25 5 5 6 25 25 27 1 1 41 26 26 43 15 15 15 16 16 30 8 8 8 14 14 32 14 14 18 8 8 23 16 16 21 16 16 22 1 1 21 18 18 20 19 19 20 10 10 17 17 17 25 9 9 11 9 9 13 4 4 7 4 4 4 29 29 45 28 28 28 47 47 48 1 1 1 1 1 1 4 8 8 8 9 10 10 10 11 11 11 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 3 12 20 12 20 20 28 17 34 34 26 6 23 23 27 40 40 41 42 42 43 44 44 16 30 31 30 31 31 14 32 33 32 33 33 18 19 19 23 24 24 21 35 35 22 36 36 21 22 22 20 37 37 20 38 38 17 26 26 25 39 39 11 24 24 13 23 23 7 11 11 29 45 46 45 46 46 47 48 49 48 49 49 121.3712 105.6579 109.4198 105.661 109.4163 103.7751 115.3868 123.0835 116.8553 120.0612 118.3929 121.0577 119.3916 119.5508 126.0076 117.39 116.6024 117.9903 117.9888 108.893 119.7561 121.9 118.3438 109.8586 110.5174 110.5186 110.5066 110.5066 104.8435 109.7521 109.7782 109.7775 110.1208 110.1222 107.2552 120.0801 120.0797 119.8397 119.9933 120.7636 119.2431 119.9398 120.259 119.7998 119.9398 120.2588 119.8 119.9802 119.9798 120.0382 120.1198 119.7385 120.1384 120.1198 119.739 120.138 122.5244 120.7749 116.7006 119.292 120.6103 120.0976 117.9045 123.5996 118.4959 113.7919 122.7717 123.4364 123.8721 104.5839 131.5441 103.3595 107.5363 107.5661 113.7921 113.7939 110.1945 111.5392 111.549 111.1142 106.6948 107.8631 107.8667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 D111 2 2 3 3 20 20 2 2 3 3 12 12 28 28 27 27 27 17 17 17 34 34 34 15 15 34 34 26 26 25 25 5 5 6 6 27 27 40 40 25 25 40 40 43 43 44 44 16 16 16 30 30 30 31 31 31 15 15 30 30 31 31 14 14 19 19 14 14 18 18 8 8 24 24 8 8 23 23 16 16 35 35 16 16 36 36 1 1 22 22 1 1 21 21 10 10 17 17 17 17 39 39 4 4 4 45 45 45 46 46 46 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 28 12 12 12 12 12 12 20 20 20 20 20 20 27 27 28 28 28 15 15 15 15 15 15 17 17 17 17 25 25 26 26 23 23 23 23 25 25 25 25 27 27 27 27 26 26 26 26 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 26 26 26 26 25 25 25 25 29 29 29 29 29 29 29 29 29 41 42 41 42 41 42 21 22 21 22 21 22 7 11 29 45 46 14 32 33 14 32 33 23 24 23 24 11 24 13 23 17 26 17 26 9 24 9 24 4 7 4 7 9 23 9 23 8 32 33 8 32 33 8 32 33 18 19 18 19 18 19 21 35 21 35 22 36 22 36 10 26 10 26 25 39 25 39 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 9 13 9 13 9 11 9 11 47 48 49 47 48 49 47 48 49 132.0586 -2.1867 2.2616 -131.9837 -112.8386 112.9161 22.1859 -157.3371 157.3828 -22.1403 -90.2146 90.2624 -0.0136 179.9916 179.7802 -59.5631 59.1076 -179.9469 -58.7795 58.8844 0.0653 121.2327 -121.1034 179.9984 0.0004 -0.0142 179.9878 -179.9974 0.0046 179.9923 -0.0074 179.9996 0.0 -0.0003 -180.0 0.0121 -179.9898 -179.9829 0.0153 -179.9846 0.0212 0.0103 -179.9838 0.0006 -179.9997 179.9952 -0.0051 -179.9993 59.0397 -59.0383 57.8021 -63.1589 178.7631 -57.8 -178.7609 63.161 89.8865 -89.8712 -147.9085 32.3338 -32.32 147.9223 -179.7443 0.6904 0.014 -179.5513 179.7443 -0.6909 -0.0139 179.5508 0.0088 -179.9915 -179.9932 0.0065 179.9887 -0.0147 -0.0093 179.9873 0.3019 -179.0436 179.8692 0.5237 -0.302 179.0433 -179.8688 -0.5235 179.859 -0.7982 -0.6183 178.7246 -179.8589 0.7984 0.6184 -178.7243 -179.9984 0.0019 0.0019 -179.9978 0.0038 -179.9942 -179.9928 0.0091 59.4373 -59.7665 179.8298 -56.8684 -176.0721 63.5242 175.7793 56.5755 -63.8282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 294 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 49 49 49 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= 23871 NPrTT= 121946 LenC2= 16628 LenP2D= 49428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 7.26D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00288 0.00390 0.00609 0.00690 0.00816 0.01030 0.01185 0.01435 0.01452 0.01485 0.01489 0.01521 0.01526 0.01601 0.01667 0.01832 0.01844 0.01859 0.01878 0.01902 0.01964 0.01978 0.02052 0.02080 0.02094 0.02099 0.02115 0.02123 0.02130 0.02165 0.02188 0.03764 0.04040 0.04268 0.04464 0.05415 0.05459 0.05489 0.05654 0.05819 0.05846 0.06890 0.08987 0.09098 0.09865 0.10631 0.10778 0.11309 0.11488 0.12612 0.12834 0.13109 0.13507 0.15582 0.15638 0.15884 0.15925 0.15998 0.15999 0.16000 0.16000 0.16002 0.16006 0.16027 0.16086 0.16425 0.17467 0.18814 0.20577 0.21643 0.21928 0.21946 0.21998 0.22005 0.22542 0.23203 0.23617 0.24576 0.24749 0.24867 0.24906 0.24968 0.25002 0.25006 0.25010 0.25083 0.25301 0.25911 0.26627 0.27151 0.28836 0.31188 0.31927 0.31956 0.32158 0.32339 0.32346 0.32944 0.33255 0.33293 0.33781 0.33829 0.33959 0.34050 0.34063 0.34181 0.34881 0.34901 0.35855 0.36384 0.37868 0.38467 0.41514 0.41823 0.42171 0.42515 0.42708 0.42950 0.43326 0.43705 0.44142 0.44681 0.44979 0.45122 0.45147 0.45649 0.45871 0.46772 0.47948 0.48041 0.50517 0.51423 0.51974 0.52315 0.67046 0.87377 0.89233 0.96759 1.03496 1.12500 RFO step: Lambda=-3.53658912D-08. 1 2 0.00066289 0.00000028 0.00000017 0.00000001 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 R45 R46 R47 R48 R49 R50 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 A80 A81 A82 A83 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 D108 D109 D110 D111 3.07809 3.07851 3.48564 3.55753 2.67497 2.81745 2.47950 2.49733 2.35140 2.76601 2.58991 1.95975 2.55593 2.58092 2.69515 2.65715 2.65150 1.93179 1.95416 1.95414 2.57772 1.92731 1.93901 2.92859 2.87254 2.09116 2.08984 2.09860 2.09863 2.68145 2.68319 2.76363 2.68242 2.66872 2.07125 2.66726 2.07176 2.65058 2.65162 2.06847 2.06855 2.75478 2.67875 2.06360 2.88215 2.08835 2.08847 2.08519 2.08521 2.08839 2.15893 1.85663 1.87985 1.85525 1.87950 1.80267 2.00653 2.16564 2.12226 1.99526 2.06505 2.07827 2.10535 2.09957 2.25652 2.04162 1.98505 1.87988 1.88052 1.97213 2.03621 2.07063 2.17635 1.94167 1.89582 1.89873 1.92731 1.92621 1.87236 1.91786 1.92850 1.92965 1.90994 1.91075 1.86641 2.10499 2.10116 2.07689 2.11512 2.11435 2.05372 2.11292 2.08811 2.08211 2.11308 2.08852 2.08149 2.06193 2.06182 2.15895 2.05225 2.12693 2.10358 2.05213 2.12797 2.10265 2.11739 2.11051 2.05529 2.08209 2.09761 2.10348 2.06301 2.17060 2.04958 2.00516 2.13962 2.13841 2.17410 1.84072 2.26836 1.86333 1.89217 1.89187 1.96337 1.96307 1.88767 1.93710 1.93735 1.91393 1.89392 1.89017 1.89011 2.22738 0.09473 -0.10271 -2.23536 -2.07880 2.07174 0.38316 -2.72597 2.74790 -0.36124 -1.57690 1.59715 0.00078 -3.14060 -3.12939 -1.01014 1.03507 -3.13160 -1.02227 1.04050 0.01627 2.12559 -2.09482 -3.13729 0.00456 -0.00156 3.14029 3.14016 -0.00012 3.14007 -0.00189 3.14049 -0.00038 -0.00087 3.14146 0.00326 -3.13955 -3.13540 0.00497 -3.13490 0.00692 0.00383 -3.13753 -0.00051 3.14145 3.14121 -0.00001 -3.14029 1.02243 -1.01787 1.01797 -1.10250 3.14039 -1.01480 -3.13527 1.10762 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0.00004 0.00004 0.00010 0.00005 -0.00001 -0.00006 -0.00010 -0.00010 -0.00012 -0.00012 -0.00013 -0.00015 -0.00010 -0.00011 -0.00013 0.00064 0.00060 0.00066 0.00062 0.00063 0.00059 -0.00004 -0.00006 -0.00001 -0.00003 0.00004 0.00003 0.00001 -0.00001 0.00004 -0.00007 0.00016 0.00005 -0.00001 -0.00010 -0.00013 -0.00021 0.00001 -0.00005 0.00003 -0.00003 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00005 -0.00002 0.00004 0.00001 0.00003 0.00002 0.00004 -0.00010 -0.00005 0.00001 0.00006 0.00016 -0.00021 0.00025 -0.00012 -0.00003 -0.00001 -0.00002 -0.00007 -0.00004 -0.00006 -0.00001 0.00001 0.00000 -0.00003 -0.00005 0.00029 0.00008 -0.00001 -0.00004 0.00001 0.00000 -0.00002 0.00005 -0.00003 -0.00001 -0.00002 0.00004 -0.00015 0.00007 -0.00004 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00006 -0.00004 0.00004 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00001 -0.00006 -0.00003 0.00006 -0.00003 0.00009 0.00005 -0.00004 0.00000 -0.00002 -0.00005 0.00001 0.00005 -0.00003 -0.00002 0.00006 -0.00007 -0.00004 0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00004 0.00002 0.00004 0.00001 -0.00006 0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00009 0.00004 0.00005 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00010 0.00003 0.00007 -0.00003 0.00003 0.00001 -0.00004 -0.00006 0.00009 0.00005 0.00001 -0.00006 -0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00005 0.00005 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 0.00010 -0.00004 -0.00002 -0.00001 0.00009 0.00014 0.00006 0.00010 0.00002 0.00007 -0.00083 -0.00082 -0.00077 -0.00077 -0.00080 -0.00080 0.00003 0.00004 -0.00012 -0.00014 -0.00011 0.00008 0.00006 0.00007 -0.00029 -0.00032 -0.00031 0.00014 0.00005 0.00049 0.00040 0.00013 -0.00016 -0.00001 -0.00003 -0.00029 -0.00022 -0.00038 -0.00032 -0.00034 -0.00007 -0.00021 0.00006 0.00017 0.00018 0.00005 0.00006 0.00011 0.00013 -0.00004 -0.00002 0.00005 0.00006 0.00004 0.00001 0.00002 0.00000 0.00010 0.00010 0.00008 0.00083 0.00080 0.00083 0.00080 0.00078 0.00075 -0.00005 -0.00004 -0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00010 0.00006 0.00000 -0.00007 -0.00004 -0.00017 -0.00013 0.00003 -0.00003 0.00002 -0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00005 -0.00001 0.00005 -0.00001 0.00002 -0.00001 0.00003 0.00004 0.00002 0.00011 0.00009 0.00026 -0.00003 0.00023 -0.00006 -0.00010 -0.00003 -0.00007 -0.00013 -0.00005 -0.00010 -0.00006 0.00001 -0.00003 3.07807 3.07846 3.48593 3.55761 2.67495 2.81741 2.47951 2.49733 2.35138 2.76606 2.58988 1.95974 2.55592 2.58096 2.69500 2.65722 2.65147 1.93177 1.95417 1.95414 2.57768 1.92731 1.93902 2.92857 2.87256 2.09117 2.08984 2.09859 2.09861 2.68144 2.68320 2.76368 2.68238 2.66876 2.07124 2.66730 2.07176 2.65055 2.65160 2.06846 2.06854 2.75481 2.67875 2.06360 2.88214 2.08835 2.08846 2.08520 2.08522 2.08839 2.15897 1.85664 1.87979 1.85522 1.87955 1.80264 2.00662 2.16569 2.12222 1.99526 2.06503 2.07822 2.10536 2.09961 2.25648 2.04159 1.98511 1.87981 1.88049 1.97214 2.03625 2.07062 2.17632 1.94169 1.89578 1.89876 1.92736 1.92623 1.87230 1.91787 1.92850 1.92962 1.90991 1.91077 1.86643 2.10499 2.10113 2.07692 2.11502 2.11439 2.05377 2.11290 2.08811 2.08213 2.11307 2.08853 2.08150 2.06183 2.06185 2.15902 2.05222 2.12696 2.10359 2.05209 2.12791 2.10274 2.11744 2.11052 2.05523 2.08207 2.09762 2.10350 2.06300 2.17063 2.04956 2.00514 2.13964 2.13841 2.17407 1.84072 2.26840 1.86333 1.89222 1.89191 1.96333 1.96304 1.88765 1.93707 1.93734 1.91403 1.89388 1.89015 1.89009 2.22747 0.09487 -0.10265 -2.23526 -2.07878 2.07180 0.38234 -2.72680 2.74713 -0.36201 -1.57770 1.59635 0.00081 -3.14056 -3.12951 -1.01028 1.03497 -3.13152 -1.02222 1.04057 0.01597 2.12527 -2.09512 -3.13715 0.00461 -0.00107 3.14069 3.14029 -0.00028 3.14006 -0.00192 3.14020 -0.00060 -0.00125 3.14114 0.00293 -3.13962 -3.13560 0.00504 -3.13473 0.00710 0.00388 -3.13747 -0.00040 3.14158 3.14117 -0.00003 -3.14024 1.02249 -1.01784 1.01799 -1.10248 3.14039 -1.01470 -3.13516 1.10770 1.68133 -1.44148 -2.49536 0.66501 -0.42815 2.73222 -3.11097 0.04149 0.01210 -3.11863 3.11054 -0.04599 -0.01258 3.11408 0.00169 -3.14068 -3.14006 0.00076 3.13866 -0.00284 -0.00277 3.13891 0.00106 -3.10977 3.13182 0.02099 -0.00013 3.10971 -3.12685 -0.01701 -3.12196 -0.01069 -0.01477 3.09649 3.12150 0.01118 0.01431 -3.09601 -3.14071 0.00047 0.00166 -3.14035 0.00269 -3.13788 -3.13899 0.00362 1.05491 -1.05282 -3.14060 -1.01858 -3.12631 1.06910 3.12785 1.02012 -1.06766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.003360 0.000663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.779172e-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 R45 R46 R47 R48 R49 R50 1 1 1 1 4 4 5 6 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 28 28 28 29 29 29 2 3 12 20 27 28 10 10 27 15 17 34 25 26 23 25 27 40 41 42 26 43 44 15 16 30 31 32 33 18 19 23 24 21 35 22 36 21 22 37 38 26 25 39 29 45 46 47 48 49 1.6289 1.6291 1.8445 1.8826 1.4155 1.4909 1.3121 1.3215 1.2443 1.4637 1.3705 1.0371 1.3525 1.3658 1.4262 1.4061 1.4031 1.0223 1.0341 1.0341 1.3641 1.0199 1.0261 1.5497 1.5201 1.1066 1.1059 1.1105 1.1105 1.419 1.4199 1.4624 1.4195 1.4122 1.0961 1.4115 1.0963 1.4026 1.4032 1.0946 1.0946 1.4578 1.4175 1.092 1.5252 1.1051 1.1052 1.1034 1.1034 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 A82 A83 2 2 2 3 3 12 27 15 15 17 25 5 5 6 25 25 27 1 1 41 26 26 43 15 15 15 16 16 30 8 8 8 14 14 32 14 14 18 8 8 23 16 16 21 16 16 22 1 1 21 18 18 20 19 19 20 10 10 17 17 17 25 9 9 11 9 9 13 4 4 7 4 4 4 29 29 45 28 28 28 47 47 48 1 1 1 1 1 1 4 8 8 8 9 10 10 10 11 11 11 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 3 12 20 12 20 20 28 17 34 34 26 6 23 23 27 40 40 41 42 42 43 44 44 16 30 31 30 31 31 14 32 33 32 33 33 18 19 19 23 24 24 21 35 35 22 36 36 21 22 22 20 37 37 20 38 38 17 26 26 25 39 39 11 24 24 13 23 23 7 11 11 29 45 46 45 46 46 47 48 49 48 49 49 123.6976 106.3772 107.7076 106.2983 107.6873 103.2852 114.966 124.0822 121.5968 114.3201 118.3186 119.0761 120.6275 120.2964 129.2889 116.976 113.7349 107.7091 107.7461 112.9948 116.666 118.6383 124.6956 111.2496 108.6224 108.7894 110.427 110.3638 107.2786 109.8851 110.4949 110.5609 109.4314 109.4779 106.9372 120.6069 120.3874 118.9971 121.1872 121.1432 117.6696 121.0613 119.6397 119.2962 121.0704 119.6636 119.2606 118.1396 118.1336 123.6986 117.5855 121.8642 120.5265 117.5783 121.9236 120.4729 121.3174 120.9232 117.7594 119.2952 120.1842 120.5206 118.2015 124.3661 117.4324 114.8871 122.5909 122.522 124.5669 105.4656 129.9676 106.7612 108.4136 108.3959 112.4929 112.4755 108.1554 110.9875 111.0022 109.6599 108.5136 108.2986 108.2951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 2 2 3 3 20 20 2 2 3 3 12 12 28 28 27 27 27 17 17 17 34 34 34 15 15 34 34 26 26 25 25 5 5 6 6 27 27 40 40 25 25 40 40 43 43 44 44 16 16 16 30 30 30 31 31 31 15 15 30 30 31 31 14 14 19 19 14 14 18 18 8 8 24 24 8 8 23 23 16 16 35 35 16 16 36 36 1 1 22 22 1 1 21 21 10 10 17 17 17 17 39 39 4 4 4 45 45 45 46 46 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 12 12 12 12 12 12 20 20 20 20 20 20 27 27 28 28 28 15 15 15 15 15 15 17 17 17 17 25 25 26 26 23 23 23 23 25 25 25 25 27 27 27 27 26 26 26 26 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 26 26 26 26 25 25 25 25 29 29 29 29 29 29 29 29 41 42 41 42 41 42 21 22 21 22 21 22 7 11 29 45 46 14 32 33 14 32 33 23 24 23 24 11 24 13 23 17 26 17 26 9 24 9 24 4 7 4 7 9 23 9 23 8 32 33 8 32 33 8 32 33 18 19 18 19 18 19 21 35 21 35 22 36 22 36 10 26 10 26 25 39 25 39 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 9 13 9 13 9 11 9 11 47 48 49 47 48 49 47 48 127.6196 5.4277 -5.8849 -128.0768 -119.1063 118.7018 21.9537 -156.1868 157.4431 -20.6974 -90.3496 91.5099 0.0445 -179.9433 -179.301 -57.8766 59.3053 -179.4275 -58.572 59.6164 0.9319 121.7874 -120.0241 -179.7536 0.2615 -0.0895 179.9256 179.9178 -0.0069 179.9129 -0.1082 179.9365 -0.0216 -0.0496 179.9923 0.187 -179.883 -179.645 0.285 -179.6168 0.3964 0.2197 -179.7672 -0.0291 179.9919 179.9783 -0.0006 -179.9253 58.5807 -58.3197 58.3255 -63.1684 179.9311 -58.1436 -179.6376 63.4619 96.2856 -82.6369 -143.021 38.0565 -24.576 156.5015 -178.2427 2.3795 0.6947 -178.6832 178.2187 -2.6361 -0.721 178.4241 0.0987 -179.9419 -179.9159 0.0435 179.8362 -0.1606 -0.1493 179.854 0.0591 -178.1748 179.4391 1.2052 -0.0082 178.1743 -179.1568 -0.9743 -178.8744 -0.6157 -0.8455 177.4132 178.8494 0.6392 0.8203 -177.3899 -179.9517 0.0256 0.0887 -179.934 0.1393 -179.7859 -179.8639 0.2108 60.4475 -60.3207 -179.9391 -58.3529 -179.1211 61.2605 179.2163 58.4482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 404.27279999999973 AuxInfo=1/0/N:29,28,18,19,21,22,14,15,24,16,20,17,25,23,26,27,13,12,8,9,11,10,7,5,6,2,3,4,1/E:(3,4)(5,6)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,23.1,24.1,25.1,26.1,27.1/rA:49SO1O1OO1O1O1NN2NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s5s6;;s1;;;s8s14;s14;s8;s16;s16;s1;s18s20;s19s20;s10s17;s17;s9s11s24;s9s13s23;s4s7s11;s4;s28;s14;s14;s15;s15;s8;s18;s19;s21;s22;s24;s11;s12;s12;s13;s13;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.448175 0.000000 1.448180 2.525466 0.000000 11.584030 12.358985 12.356495 0.000000 12.228188 12.833586 12.833420 8.342212 0.000000 10.296212 10.875349 10.875570 8.579422 2.148345 0.000000 12.797800 13.557928 13.555980 2.285347 6.874062 7.626925 0.000000 8.160350 8.828650 8.828352 7.018712 4.132279 2.572327 6.730018 0.000000 11.457171 12.187107 12.185720 4.212569 4.151112 4.778603 2.853026 4.221549 0.000000 11.003507 11.621398 11.621230 7.789967 1.231893 1.235756 6.615246 2.901892 3.769661 0.000000 10.411318 11.182709 11.180795 2.220613 6.307974 6.374494 2.390991 4.840361 2.375905 5.642914 0.000000 1.721782 2.531337 2.531392 10.735906 12.572672 10.798047 12.194485 8.440588 11.219344 11.341545 9.853881 0.000000 12.900031 13.579990 13.579074 6.361583 2.585084 4.163535 4.546270 4.913390 2.297995 2.928839 4.672337 12.901037 0.000000 6.029247 6.653131 6.653048 8.674462 6.265491 4.270600 8.848669 2.472290 6.585137 5.065534 6.682709 6.650671 7.375393 0.000000 6.703132 7.406015 7.405674 7.151673 5.616649 3.941702 7.328751 1.485274 5.178004 4.385498 5.145532 6.956063 6.249985 1.537200 0.000000 4.524840 5.189255 5.189180 9.124852 7.744805 5.773672 9.640004 3.796798 7.652387 6.532893 7.337663 5.210599 8.694377 1.504428 2.489472 0.000000 9.150749 9.849096 9.848394 5.933836 3.628586 2.815548 5.420368 1.367688 2.853895 2.520589 3.715120 9.227880 3.753875 3.780478 2.508850 4.984796 0.000000 4.009647 4.334115 4.992004 9.487864 8.526366 6.589529 10.138015 4.617592 8.287388 7.325424 7.819695 4.709592 9.408676 2.520237 3.318689 1.403941 5.727601 0.000000 4.009642 4.991957 4.333909 9.485668 8.526397 6.590051 10.136336 4.617495 8.286112 7.325468 7.817921 4.709946 9.407913 2.520235 3.318545 1.403944 5.727007 2.429733 0.000000 1.726021 2.595865 2.595813 10.484741 10.513770 8.570777 11.485757 6.469726 9.934764 9.291956 9.096847 2.712736 11.266565 4.303228 5.032415 2.798819 7.512749 2.421891 2.421891 0.000000 2.710672 2.952279 3.851557 10.167373 9.895848 7.964827 11.058057 5.917773 9.420005 8.686232 8.695365 3.509380 10.684595 3.802516 4.534739 2.424335 6.970058 1.396287 2.799391 1.398586 0.000000 2.710668 3.851464 2.952025 10.165330 9.895872 7.965255 11.056522 5.917695 9.418885 8.686266 8.693774 3.509857 10.683923 3.802512 4.534632 2.424335 6.969570 2.799391 1.396284 1.398589 2.422892 0.000000 10.533704 11.204955 11.204346 6.382140 2.291341 2.296442 5.330514 2.444635 2.484353 1.419819 4.224075 10.668182 2.477890 4.898498 3.836041 6.238740 1.454781 6.994536 6.994071 8.868392 8.291980 8.291586 0.000000 9.018399 9.763037 9.761854 4.610678 4.764295 4.221388 4.442844 2.416278 2.440673 3.788743 2.424203 8.832062 4.155952 4.408118 2.900665 5.303078 1.411646 5.933323 5.932192 7.496841 7.016834 7.015879 2.472974 0.000000 10.260058 11.010669 11.009171 3.595914 4.926717 4.983901 3.055727 3.690490 1.360727 4.230735 1.412298 9.934936 3.551985 5.811436 4.309110 6.698825 2.433602 7.285667 7.284256 8.797642 8.326892 8.325660 2.811777 1.408549 0.000000 11.579780 12.275594 12.274618 5.584253 2.771653 3.614600 4.154570 3.732784 1.379805 2.494968 3.637531 11.546020 1.363459 6.203391 4.981221 7.455414 2.472703 8.160834 8.159981 9.965537 9.404108 9.403368 1.449932 2.796612 2.353941 0.000000 11.703869 12.473092 12.470991 1.387306 7.034525 7.444482 1.200637 6.166632 2.884109 6.567257 1.419445 11.044080 4.980373 8.093368 6.556818 8.754097 4.953707 9.211350 9.209480 10.446424 10.055142 10.053434 5.186827 3.770021 2.523188 4.263864 0.000000 12.916646 13.684610 13.681916 1.475316 9.414328 9.858418 2.709884 8.439806 5.269830 8.985534 3.602315 11.979158 7.216034 10.147272 8.622069 10.594014 7.301779 10.934868 10.932555 11.881735 11.578926 11.576747 7.606623 6.023931 4.900450 6.644829 2.419945 0.000000 12.725449 13.485494 13.483527 2.343677 10.668536 10.910865 4.167642 9.236482 6.523422 10.133639 4.537286 11.620577 8.590883 10.674250 9.193344 10.920378 8.224933 11.168281 11.166959 11.866812 11.642840 11.641576 8.725275 6.862439 5.931913 7.901776 3.643483 1.511806 0.000000 6.505252 7.229007 6.914204 9.185656 6.092576 4.048176 9.220864 2.717998 6.840019 4.948167 7.145835 7.236777 7.416094 1.112323 2.190623 2.161713 4.031501 3.384416 2.677830 4.809126 4.544217 4.047029 4.973358 4.825128 6.187335 6.328610 8.532447 10.646253 11.232911 0.000000 6.505256 6.914264 7.229100 9.187102 6.092494 4.047541 9.222018 2.717998 6.840980 4.948059 7.147052 7.236563 7.416680 1.112321 2.190637 2.161713 4.031970 2.677774 3.384463 4.809129 4.046997 4.544251 4.973719 4.825962 6.188363 6.329275 8.533720 10.647777 11.233661 1.763077 0.000000 6.541111 7.427779 7.115147 6.766733 6.100632 4.577218 7.119852 2.138789 5.199839 4.896317 4.878111 6.642135 6.483577 2.188580 1.116355 2.736940 2.824673 3.736078 3.096597 4.948847 4.737550 4.252917 4.193149 2.871984 4.212208 5.182029 6.278699 8.231094 8.725327 2.557156 3.115880 0.000000 6.541116 7.115683 7.427421 6.768679 6.100551 4.576658 7.121329 2.138779 5.201091 4.896206 4.879875 6.641884 6.484242 2.188597 1.116353 2.736950 2.825329 3.096827 3.735905 4.948852 4.253085 4.737411 4.193571 2.873362 4.213701 5.182834 6.280410 8.233049 8.726254 3.115883 2.557207 1.797731 0.000000 8.518362 9.132630 9.132766 7.966062 3.737276 1.815845 7.501490 1.039287 4.831261 2.543126 5.762278 8.983169 5.067172 2.528220 2.163513 4.012827 2.091587 4.865125 4.865626 6.796666 6.219613 6.220001 2.640258 3.358058 4.523152 4.072518 7.038503 9.362979 10.216002 2.504779 2.504021 2.900683 2.900025 0.000000 4.866496 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6.260655 1.549741 0.000000 4.676382 5.393976 5.393954 9.146114 7.829480 5.734302 9.750669 3.814990 7.727352 6.548363 7.420418 5.423390 8.740855 1.520083 2.533758 0.000000 9.337975 10.133324 10.034488 5.946187 3.715756 2.855092 5.490498 1.370521 2.878146 2.518153 3.714415 9.448363 3.771547 3.785748 2.503815 5.021477 0.000000 4.140907 4.491168 5.214840 9.661672 8.645100 6.565921 10.382401 4.697074 8.471718 7.380211 8.045750 4.900825 9.533154 2.553528 3.439130 1.418964 5.847829 0.000000 4.140451 5.211422 4.486793 9.374016 8.613561 6.572924 10.141771 4.607003 8.288734 7.338066 7.794627 4.909646 9.415285 2.551527 3.312545 1.419884 5.714048 2.445998 0.000000 1.882562 2.839467 2.839275 10.493834 10.595964 8.527233 11.590521 6.476968 10.010957 9.302020 9.190764 2.922705 11.312983 4.313723 5.063373 2.793997 7.542169 2.407542 2.407265 0.000000 2.828791 3.100974 4.089001 10.338591 10.031093 7.959874 11.304693 6.002773 9.611710 8.754984 8.930064 3.686204 10.820652 3.856746 4.654517 2.464888 7.094563 1.412224 2.836138 1.402625 0.000000 2.829152 4.085510 3.095700 10.066393 10.002872 7.965056 11.080708 5.931033 9.448123 8.718342 8.701056 3.698678 10.714930 3.854908 4.560028 2.465132 6.982653 2.836412 1.411455 1.403178 2.473904 0.000000 10.728649 11.483566 11.401153 6.405469 2.379573 2.383729 5.389920 2.468379 2.476938 1.426210 4.198879 10.897251 2.474653 4.913945 3.841793 6.282034 1.462448 7.106671 7.003384 8.904821 8.412228 8.323365 0.000000 9.240326 10.116671 9.963774 4.597903 4.845660 4.269675 4.482820 2.430125 2.450163 3.784804 2.413107 9.075218 4.162510 4.443743 2.924889 5.377335 1.419477 6.122005 5.923169 7.565639 7.206267 7.035373 2.466103 0.000000 10.504147 11.398633 11.221617 3.626157 4.988339 5.043097 3.095728 3.710464 1.352542 4.218191 1.406106 10.197874 3.543906 5.853730 4.341900 6.785744 2.448154 7.495788 7.284206 8.888079 8.543031 8.355029 2.792836 1.417536 0.000000 11.796881 12.595276 12.479735 5.635678 2.846388 3.714409 4.217324 3.767301 1.365765 2.509184 3.614235 11.791493 1.364071 6.233849 5.003486 7.518497 2.499952 8.309609 8.173119 10.024543 9.560599 9.440019 1.457769 2.800777 2.333936 0.000000 11.896223 12.849248 12.608683 1.415531 7.146144 7.540634 1.244307 6.182649 2.935696 6.600637 1.403116 11.231360 5.053975 8.117208 6.568088 8.813437 4.977812 9.412537 9.154248 10.500498 10.257666 10.017619 5.208616 3.766101 2.538604 4.300919 0.000000 13.045078 14.029904 13.735779 1.490930 9.568100 9.976897 2.770167 8.456930 5.358955 9.051747 3.628038 12.077348 7.347543 10.156875 8.621899 10.627429 7.338400 11.120343 10.828332 11.894662 11.758190 11.478437 7.657830 6.030133 4.943095 6.722829 2.451155 0.000000 12.898987 13.897797 13.568363 2.420855 10.865463 11.070536 4.261701 9.308843 6.662318 10.244439 4.649165 11.752118 8.756203 10.743442 9.255256 11.013687 8.317891 11.424032 11.108073 11.939513 11.892104 11.584675 8.826052 6.935723 6.043342 8.024982 3.730846 1.525171 0.000000 6.671176 7.432670 7.108791 9.136242 6.133241 3.978013 9.254594 2.691294 6.834389 4.925599 7.131798 7.476925 7.397603 1.106593 2.172902 2.170106 4.004526 3.391272 2.731948 4.821811 4.583717 4.113810 4.962251 4.819807 6.185033 6.326501 8.514230 10.615219 11.256815 0.000000 6.669366 7.100346 7.473720 9.160926 6.126693 3.964717 9.271262 2.692171 6.846504 4.920067 7.151106 7.420474 7.401830 1.105895 2.174565 2.168778 4.010933 2.677037 3.432953 4.819216 4.076439 4.613534 4.964926 4.832921 6.200011 6.333157 8.534148 10.640195 11.288269 1.781718 0.000000 6.717318 7.714560 7.274525 6.743195 6.188463 4.570157 7.186452 2.124612 5.239778 4.899881 4.907756 6.883592 6.511204 2.186337 1.110529 2.767396 2.829571 3.852176 3.054746 4.970554 4.858670 4.246166 4.209778 2.902037 4.256140 5.216544 6.291328 8.223924 8.775632 2.523800 3.092437 0.000000 6.713967 7.393315 7.630866 6.771696 6.183459 4.560800 7.204293 2.125449 5.253270 4.895601 4.931286 6.819253 6.515607 2.186950 1.110545 2.766045 2.837131 3.239529 3.695179 4.966693 4.381451 4.731449 4.212713 2.919850 4.274361 5.223620 6.314004 8.251396 8.810796 3.091945 2.528652 1.784701 0.000000 8.752808 9.416735 9.398760 7.924063 3.730453 1.734391 7.506364 1.037054 4.775934 2.462772 5.714431 9.253695 4.989540 2.598448 2.192842 4.099542 2.030885 4.979160 4.954326 6.874194 6.348258 6.327911 2.573192 3.327907 4.478931 4.016055 7.004650 9.342340 10.258193 2.565830 2.555428 2.927569 2.920038 0.000000 4.998994 5.079944 6.187945 9.738665 8.324810 6.290454 10.322972 4.620778 8.335314 7.105894 8.062459 5.690341 9.277162 2.758375 3.566497 2.180161 5.741380 1.096059 3.440099 3.403773 2.170381 3.932386 6.902212 6.104818 7.442707 8.107174 9.412926 11.187475 11.564170 3.700784 2.451295 4.239881 3.205774 4.819519 0.000000 4.998451 6.182415 5.072819 9.229461 8.267175 6.303607 9.892150 4.458218 8.004389 7.028722 7.614992 5.705307 9.062540 2.755309 3.348818 2.181470 5.498871 3.440326 1.096329 3.403626 3.932328 2.169526 6.713627 5.748597 7.062571 7.858812 8.952406 10.670245 11.007703 2.552718 3.770309 2.864428 3.988997 4.774443 4.347275 0.000000 2.935452 2.638966 4.409009 10.923188 10.753900 8.706012 11.940977 6.810636 10.320256 9.498087 9.594149 3.711776 11.535293 4.748286 5.509693 3.465655 7.867993 2.196490 3.930052 2.173738 1.094585 3.455840 9.163027 7.952140 9.251650 10.287532 10.889038 12.311177 12.392519 5.534740 4.789966 5.802165 5.094367 7.140374 2.526606 5.026028 0.000000 2.934871 4.401752 2.627470 10.468214 10.708635 8.715231 11.567506 6.700292 10.052581 9.439700 9.218279 3.732615 11.361762 4.746351 5.370024 3.466419 7.691194 3.930346 2.196450 2.173702 3.455406 1.094628 9.020431 7.679749 8.946138 10.091177 10.490307 11.839483 11.871063 4.844176 5.580652 4.887145 5.617805 7.109477 5.026143 2.526347 4.342596 0.000000 8.319225 9.235178 9.061605 4.549476 5.832486 4.964578 4.974268 2.687105 3.422771 4.690531 2.637868 8.052576 5.251818 4.127136 2.586015 4.785961 2.183141 5.472320 5.240750 6.719519 6.428604 6.229602 3.467533 1.092009 2.184983 3.891570 4.037256 6.036396 6.721974 4.635031 4.649996 2.365196 2.388472 3.708543 5.564083 5.156068 7.171873 6.857545 0.000000 9.855115 10.824212 10.583685 2.233534 7.033360 6.792706 3.225254 4.877853 3.273788 6.157644 1.022258 9.210459 5.563642 6.433663 4.903075 6.945572 3.961170 7.514580 7.241036 8.481539 8.282162 8.031128 4.744635 2.546652 2.079953 4.410000 2.041668 3.724130 4.432678 6.924618 6.946921 4.540261 4.568904 5.840698 7.607630 7.124405 8.930584 8.519454 2.323117 0.000000 2.373189 3.485375 2.682482 11.111610 13.436026 11.571469 12.774200 9.215437 11.926771 12.125443 10.477457 1.034099 13.646318 7.489419 7.758459 6.058127 9.980969 5.712061 5.339767 3.577713 4.548689 4.066239 11.434135 9.553156 10.634618 12.290864 11.558657 12.290851 11.888996 8.005178 8.136022 7.333707 7.473588 9.847867 6.574165 5.993776 4.677823 3.818205 8.514692 9.556693 0.000000 2.373675 2.684550 3.487468 11.291717 13.446550 11.563826 12.914850 9.244969 12.018653 12.139984 10.615189 1.034087 13.703124 7.485313 7.795326 6.053629 10.034505 5.325867 5.717216 3.574940 4.049327 4.557771 11.477335 9.642577 10.740306 12.354936 11.709726 12.481943 12.108755 8.175354 7.927952 7.593085 7.322711 9.852667 5.972582 6.585668 3.790896 4.695228 8.619307 9.710222 1.724579 0.000000 13.810019 14.609810 14.484929 6.161380 3.570885 5.262580 4.108241 5.786283 2.418821 3.942597 4.651776 13.739024 1.019889 8.252823 7.040364 9.554580 4.536989 10.329049 10.191539 12.051785 11.580137 11.455393 3.372061 4.669966 3.768861 2.037050 4.747414 6.874165 8.341744 8.297419 8.303855 7.217483 7.224049 5.931686 10.083070 9.833329 12.282094 12.076034 5.727404 5.628018 14.217798 14.287695 0.000000 13.380759 14.106140 14.030394 7.459572 1.833642 3.843455 5.666212 5.075343 3.238098 2.565533 5.596956 13.549181 1.026082 7.448691 6.489779 8.877820 4.102215 9.681851 9.596771 11.546529 11.018971 10.942626 2.659957 4.777920 4.384548 2.062809 6.062631 8.371985 9.774137 7.369679 7.369907 6.833133 6.833753 4.915727 9.385808 9.230601 11.734603 11.609541 5.864995 6.447763 14.077910 14.116993 1.812285 0.000000 13.639511 14.696324 14.235719 2.117787 9.545751 10.102844 2.698947 8.738132 5.402024 9.118768 3.954458 12.730375 7.238605 10.539105 9.002349 11.081998 7.567815 11.689655 11.218290 12.447065 12.372335 11.922006 7.761055 6.327638 5.157796 6.734655 2.693784 1.105107 2.199325 10.894904 11.062412 8.547671 8.756063 9.579579 11.796388 10.956722 12.992142 12.231591 6.439015 4.199063 12.899151 13.198914 6.690396 8.257390 0.000000 13.619629 14.513153 14.403763 2.117606 9.568076 10.117904 2.718666 8.744470 5.421439 9.136839 3.959511 12.669692 7.264633 10.540902 9.001276 11.077430 7.576967 11.495541 11.402517 12.432016 12.181414 12.091859 7.777261 6.332349 5.167924 6.755353 2.704144 1.105169 2.199158 11.045473 10.922721 8.727307 8.566562 9.588488 11.460697 11.298241 12.679035 12.528476 6.436337 4.196758 12.951421 13.017671 6.719364 8.283644 1.789911 0.000000 12.425331 13.514840 12.985381 2.678187 11.004189 11.079440 4.681813 9.213006 6.856790 10.318701 4.746999 11.264669 9.003360 10.517587 9.065752 10.710892 8.297105 11.190392 10.669710 11.521783 11.598865 11.090805 8.900656 6.904473 6.131328 8.196178 4.013142 2.179277 1.103437 10.977318 11.155193 8.469606 8.693999 10.182123 11.433309 10.515729 12.150457 11.287762 6.598329 4.401097 11.320155 11.679920 8.654880 10.005874 2.547639 3.114056 0.000000 12.401927 13.313723 13.167982 2.677353 11.022848 11.092193 4.693045 9.217830 6.871455 10.333818 4.750303 11.194444 9.023817 10.518015 9.063349 10.704697 8.304391 10.985817 10.861905 11.503960 11.393304 11.271797 8.913922 6.907687 6.138962 8.212523 4.019565 2.179468 1.103443 11.125546 11.015230 8.649638 8.501597 10.189361 11.084915 10.869936 11.813281 11.607531 6.594446 4.397735 11.378193 11.473018 8.676971 10.027044 3.114279 2.548223 1.791199 0.000000 13.931103 14.925796 14.588945 3.392211 11.724159 12.049191 4.898792 10.363957 7.512530 11.172431 5.634937 12.734731 9.506924 11.841585 10.347533 12.118618 9.335090 12.520123 12.203766 13.013170 12.972851 12.663552 9.765371 7.971019 7.007023 8.877881 4.585640 2.163697 1.105128 12.346547 12.377682 9.869935 9.903816 11.298519 12.650761 12.093065 13.455213 12.928344 7.802639 5.498227 12.844543 13.068373 9.005548 10.532088 2.546566 2.545767 1.790143 1.790109 0.000000 0.1655997 0.0515808 0.0403593 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= 310 310 310 310 310 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 23871 NPrTT= 121946 LenC2= 16429 LenP2D= 48791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 7.31D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 308 308 308 309 309 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1796.60340694421 -1796.01193848361 0.591468460593 -1794.43964522657 1.572293257047 -1797.19352915259 -2.753883926023 -1797.40588565006 -0.212356497474 -1797.49197833352 -0.086092683458 -1797.51199607275 -0.020017739231 -1797.52711271956 -0.015116646804 -1797.53055701176 -0.003444292200 -1797.53094028115 -0.000383269397 -1797.53095323139 -0.000012950235 -1797.53095803722 -0.000004805832 -1797.53095770409 0.000000333130 -1797.53096049967 -0.000002795578 -1797.53096422897 -0.000003729305 -1797.53096489435 -0.000000665383 -1797.53096496288 -0.000000068530 -1797.53096496614 -0.000000003253 -1797.53096496627 -0.000000000137 -1797.53096496641 -0.000000000132 -1797.53096497 20 1.792516467293e+03 -9.729507238495e+03 3.382816666966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365436 IEndB= 365436 NGot= 939524096 MDV= 939289883 LenX= 939289883 LenY= 939175198 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. 7.86534378e-01 -2.13199011e+00 1.58951445e-02 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 16 8 8 8 8 8 8 7 7 7 7 7 7 6 6 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 0.103080174 -0.048426760 -0.000130417 -0.085383366 0.022813443 0.161286464 -0.087419158 0.019379434 -0.160654328 -0.011981795 -0.009801602 0.000195376 0.078646578 0.057298926 -0.001107900 -0.091067793 0.038646686 0.000299320 0.060838428 0.030178492 -0.000702535 -0.025626574 -0.003084139 0.000210762 -0.004650833 0.004014978 0.000005971 0.007621271 -0.071786908 0.000616471 0.004550049 0.010509012 -0.000133075 0.015796391 -0.044004339 0.000372010 0.008769345 0.010810747 -0.000169332 0.001271401 0.011339103 -0.000118908 0.015052086 0.001656349 -0.000123367 0.006003609 0.009495648 -0.000137745 -0.003003883 0.014556336 -0.000117829 -0.000638944 -0.000540449 0.000933445 -0.000654142 -0.000567899 -0.000907505 0.048495952 0.035603337 -0.000688452 -0.006105278 -0.005999845 0.016013199 -0.006318279 -0.006342144 -0.015807450 0.009124093 -0.024266601 0.000170866 0.001059191 -0.001339629 0.000005345 0.009371249 0.002238235 -0.000094967 0.003365241 -0.010902397 0.000078639 -0.064985609 -0.014640118 0.000588509 -0.004374903 0.001585529 0.000012824 0.000775578 -0.010164242 0.000103053 0.002050527 -0.004557550 0.000375531 0.002030557 -0.004576936 -0.000304549 -0.001196686 0.002027409 0.003207726 -0.001245372 0.001941575 -0.003228149 0.011533747 -0.008362068 -0.000009038 0.001551768 0.001905385 0.003381690 0.001501694 0.001831945 -0.003443580 -0.001383268 -0.000338494 -0.001290612 -0.001365370 -0.000308512 0.001316050 -0.005965747 -0.003939461 0.000072665 0.007521441 0.001589063 -0.000068347 0.000435447 0.005542744 -0.012725915 0.000577055 0.005811827 0.012599607 -0.000597756 -0.009830496 0.000097380 -0.007755219 -0.001464541 0.000071841 0.003566525 -0.002296988 0.001219560 0.003520340 -0.002306959 -0.001250478 -0.000273816 0.001176717 -0.003874388 -0.000205446 0.001270134 0.003856386 0.004089502 -0.003373975 -0.000001825 0.161286464 0.029124554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1797.62167478793 -1797.62173990812 -0.000065120186 -1797.62173986530 0.000000042812 -1797.62174004380 -0.000000178497 -1797.62174026291 -0.000000219113 -1797.62174030321 -0.000000040296 -1797.62174030577 -0.000000002561 -1797.62174030589 -0.000000000115 -1797.62174030607 -0.000000000187 -1797.62174030614 -0.000000000067 -1797.62174031 10 1.790279549493e+03 -9.621567917502e+03 3.330503191383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365436 IEndB= 365436 NGot= 939524096 MDV= 939289883 LenX= 939289883 LenY= 939175198 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.610006 22.638551 22.662885 22.676887 22.718359 22.748691 31.362412 31.370273 31.452794 31.495946 31.526660 31.568198 41.418390 41.429719 41.467269 41.502921 41.524209 41.560434 191.584878 121.098336 29.116308 29.117136 29.117171 29.118921 29.118933 29.117019 22.047512 22.043957 22.047666 22.044462 22.044475 22.044519 15.959192 15.956687 15.956491 15.956651 15.953830 15.953207 15.958510 15.959962 15.955599 15.953681 15.955115 15.954254 15.955079 15.956027 15.952848 15.956567 18.407665 17.469897 17.476161 17.477325 2.439262 2.410874 2.555726 2.761989 2.695125 1.930782 2.839997 1.944770 2.012481 2.049651 1.996742 1.563075 1.866234 1.716110 1.780663 1.624281 1.679102 1.723979 1.979830 2.087055 1.891298 1.850662 1.459499 1.780433 1.577204 1.568975 1.655414 1.516087 1.503272 1.544039 1.861066 1.868994 1.417988 1.194936 1.811585 1.856118 1.544034 2.089904 1.854102 1.190112 1.631772 1.285146 1.641078 1.820307 1.685513 1.193566 1.213679 2.490861 2.243953 1.585961 1.344658 1.393914 1.668334 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248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74105 1.22736 0.97789 1.00502 1.14734 0.58342 1.79746 1.79612 1.79700 0.20908 0.21020 0.20752 0.70485 0.67975 0.71578 0.50391 0.48934 0.25795 1.13287 0.85889 0.98018 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0.80068 0.14022 0.86901 0.81321 0.78386 0.09040 0.08916 0.15664 1.17444 0.81423 0.75077 0.59876 0.78759 0.80513 0.98032 0.07941 0.02492 0.19907 1.17422 0.81436 0.72607 0.68212 0.91822 0.86706 0.93529 0.19993 0.12655 0.22897 0.51031 0.25037 0.51151 0.25025 0.51296 0.25129 0.51229 0.24995 0.46468 0.16881 0.51385 0.23523 0.51386 0.23581 0.50681 0.20799 0.50673 0.20746 0.51483 0.23923 0.48914 0.17031 0.48577 0.17825 0.48580 0.17843 0.48441 0.17467 0.46602 0.16186 0.51309 0.25589 0.51321 0.25629 0.50880 0.26208 0.50881 0.26209 0.50705 0.27769 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 45 46 47 48 49 S O O O O O O N N N N N N C C 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 0.948956 -0.537897 -0.538612 -0.322633 -0.274001 -0.288538 -0.204877 -0.413706 -0.040072 0.031776 -0.447216 -0.718982 -0.616179 -0.624721 -0.365653 0.512098 0.440842 -0.397139 -0.380183 -0.041725 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AuxInfo=1/0/N:29,28,18,19,21,22,14,15,24,16,20,17,25,23,26,27,13,12,8,9,11,10,7,5,6,2,3,4,1/E:(3,4)(5,6)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,23.1,24.1,25.1,26.1,27.1/rA:49SO1O1OO1O1O1NN2NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s5s6;;s1;;;s8s14;s14;s8;s16;s16;s1;s18s20;s19s20;s10s17;s17;s9s11s24;s9s13s23;s4s7s11;s4;s28;s14;s14;s15;s15;s8;s18;s19;s21;s22;s24;s11;s12;s12;s13;s13;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000267801 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C16H20N6O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 404.27279999999973 0 1 AuxInfo=1/0/N:29,28,18,19,21,22,14,15,24,16,20,17,25,23,26,27,13,12,8,9,11,10,7,5,6,2,3,4,1/E:(3,4)(5,6)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,23.1,24.1,25.1,26.1,27.1/rA:49SO1O1OO1O1O1NN2NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s5s6;;s1;;;s8s14;s14;s8;s16;s16;s1;s18s20;s19s20;s10s17;s17;s9s11s24;s9s13s23;s4s7s11;s4;s28;s14;s14;s15;s15;s8;s18;s19;s21;s22;s24;s11;s12;s12;s13;s13;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16931.inp" -scrdir="/scratch/" chk=000267801-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 000267801 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 32 16 16 16 16 16 16 14 14 14 14 14 14 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 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 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 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| 0.000160 0.000033 0.031696 0.007197 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.835529e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2703.1634891874 338 788 338 111 111 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 49 49 49 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 0 0 0 0 0 404.27279999999973 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6.687313 2.913829 3.768318 0.000000 10.653868 11.597451 11.376250 2.243150 6.364201 6.422318 2.400003 4.843134 2.367276 5.624290 0.000000 1.844520 2.783827 2.782571 10.852659 12.866762 10.974645 12.434211 8.643802 11.473897 11.555027 10.106941 0.000000 13.107003 13.879533 13.775282 6.457708 2.605909 4.245898 4.640823 4.935831 2.300874 2.924958 4.667112 13.142754 0.000000 6.196238 6.866679 6.865225 8.666947 6.326945 4.214292 8.923356 2.467236 6.620066 5.058827 6.716200 6.868553 7.388426 0.000000 6.891094 7.682443 7.610184 7.133854 5.687466 3.915057 7.390651 1.463712 5.205122 4.375391 5.166727 7.181586 6.260655 1.549741 0.000000 4.676381 5.393975 5.393954 9.146114 7.829479 5.734303 9.750668 3.814990 7.727352 6.548364 7.420418 5.423389 8.740856 1.520083 2.533758 0.000000 9.337975 10.133323 10.034488 5.946187 3.715756 2.855092 5.490498 1.370521 2.878146 2.518153 3.714414 9.448363 3.771547 3.785748 2.503815 5.021477 0.000000 4.140906 4.491168 5.214840 9.661673 8.645100 6.565921 10.382400 4.697074 8.471718 7.380211 8.045750 4.900825 9.533154 2.553528 3.439130 1.418964 5.847829 0.000000 4.140450 5.211423 4.486793 9.374016 8.613560 6.572925 10.141771 4.607002 8.288734 7.338066 7.794627 4.909647 9.415285 2.551527 3.312545 1.419885 5.714048 2.445999 0.000000 1.882562 2.839467 2.839275 10.493834 10.595964 8.527234 11.590521 6.476968 10.010957 9.302020 9.190764 2.922705 11.312983 4.313722 5.063372 2.793997 7.542169 2.407542 2.407265 0.000000 2.828791 3.100973 4.089001 10.338592 10.031093 7.959875 11.304693 6.002773 9.611710 8.754984 8.930064 3.686205 10.820652 3.856746 4.654517 2.464887 7.094563 1.412224 2.836139 1.402625 0.000000 2.829152 4.085510 3.095700 10.066392 10.002871 7.965056 11.080707 5.931032 9.448122 8.718342 8.701055 3.698678 10.714929 3.854907 4.560028 2.465132 6.982652 2.836412 1.411455 1.403178 2.473904 0.000000 10.728648 11.483565 11.401153 6.405469 2.379573 2.383728 5.389920 2.468379 2.476938 1.426210 4.198878 10.897251 2.474653 4.913945 3.841793 6.282034 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2.627470 10.468214 10.708634 8.715231 11.567505 6.700292 10.052581 9.439700 9.218279 3.732615 11.361761 4.746350 5.370024 3.466419 7.691194 3.930346 2.196450 2.173702 3.455406 1.094628 9.020430 7.679748 8.946138 10.091176 10.490307 11.839482 11.871062 4.844175 5.580652 4.887145 5.617804 7.109477 5.026142 2.526348 4.342595 0.000000 8.319225 9.235178 9.061606 4.549476 5.832486 4.964577 4.974267 2.687105 3.422771 4.690531 2.637868 8.052577 5.251818 4.127136 2.586015 4.785962 2.183141 5.472320 5.240750 6.719519 6.428605 6.229601 3.467532 1.092009 2.184983 3.891570 4.037256 6.036395 6.721974 4.635031 4.649996 2.365196 2.388472 3.708543 5.564083 5.156067 7.171873 6.857545 0.000000 9.855115 10.824212 10.583686 2.233534 7.033359 6.792706 3.225253 4.877853 3.273788 6.157644 1.022258 9.210460 5.563642 6.433663 4.903076 6.945572 3.961170 7.514581 7.241036 8.481540 8.282163 8.031128 4.744634 2.546652 2.079953 4.410000 2.041667 3.724129 4.432678 6.924618 6.946921 4.540261 4.568904 5.840699 7.607630 7.124405 8.930584 8.519454 2.323117 0.000000 2.373189 3.485375 2.682483 11.111610 13.436026 11.571469 12.774200 9.215437 11.926771 12.125443 10.477457 1.034099 13.646318 7.489419 7.758458 6.058126 9.980968 5.712061 5.339767 3.577713 4.548688 4.066239 11.434135 9.553156 10.634618 12.290864 11.558657 12.290851 11.888996 8.005178 8.136022 7.333707 7.473587 9.847867 6.574164 5.993776 4.677822 3.818205 8.514692 9.556693 0.000000 2.373674 2.684549 3.487468 11.291717 13.446550 11.563826 12.914850 9.244968 12.018653 12.139984 10.615189 1.034086 13.703124 7.485313 7.795325 6.053628 10.034505 5.325867 5.717216 3.574940 4.049327 4.557770 11.477334 9.642577 10.740307 12.354936 11.709726 12.481943 12.108755 8.175354 7.927952 7.593085 7.322711 9.852668 5.972581 6.585668 3.790896 4.695227 8.619308 9.710222 1.724578 0.000000 13.810019 14.609811 14.484930 6.161381 3.570885 5.262579 4.108242 5.786283 2.418821 3.942597 4.651776 13.739025 1.019888 8.252823 7.040364 9.554580 4.536989 10.329050 10.191539 12.051785 11.580138 11.455393 3.372061 4.669966 3.768861 2.037050 4.747414 6.874165 8.341745 8.297420 8.303855 7.217483 7.224050 5.931686 10.083070 9.833329 12.282094 12.076034 5.727404 5.628018 14.217798 14.287695 0.000000 13.380759 14.106139 14.030394 7.459572 1.833642 3.843454 5.666212 5.075343 3.238098 2.565533 5.596955 13.549182 1.026082 7.448691 6.489779 8.877820 4.102215 9.681851 9.596771 11.546529 11.018971 10.942626 2.659957 4.777920 4.384548 2.062808 6.062630 8.371984 9.774136 7.369679 7.369907 6.833133 6.833753 4.915727 9.385808 9.230601 11.734603 11.609541 5.864994 6.447762 14.077909 14.116993 1.812285 0.000000 13.639511 14.696323 14.235719 2.117787 9.545751 10.102843 2.698947 8.738132 5.402024 9.118768 3.954458 12.730375 7.238604 10.539105 9.002349 11.081998 7.567814 11.689655 11.218290 12.447065 12.372335 11.922006 7.761054 6.327637 5.157796 6.734656 2.693785 1.105106 2.199325 10.894905 11.062412 8.547671 8.756063 9.579579 11.796388 10.956721 12.992141 12.231591 6.439015 4.199062 12.899151 13.198914 6.690396 8.257390 0.000000 13.619629 14.513153 14.403763 2.117606 9.568075 10.117903 2.718666 8.744470 5.421439 9.136839 3.959511 12.669692 7.264632 10.540902 9.001276 11.077430 7.576967 11.495541 11.402517 12.432016 12.181414 12.091858 7.777260 6.332348 5.167923 6.755353 2.704144 1.105169 2.199158 11.045473 10.922720 8.727307 8.566562 9.588487 11.460697 11.298240 12.679034 12.528476 6.436337 4.196758 12.951421 13.017671 6.719364 8.283643 1.789911 0.000000 12.425331 13.514840 12.985381 2.678186 11.004189 11.079439 4.681812 9.213005 6.856790 10.318701 4.746999 11.264669 9.003359 10.517586 9.065752 10.710891 8.297105 11.190392 10.669710 11.521783 11.598866 11.090804 8.900656 6.904472 6.131327 8.196178 4.013142 2.179277 1.103437 10.977318 11.155193 8.469606 8.693999 10.182123 11.433309 10.515728 12.150456 11.287762 6.598329 4.401097 11.320155 11.679920 8.654881 10.005874 2.547639 3.114056 0.000000 12.401926 13.313723 13.167982 2.677353 11.022848 11.092193 4.693045 9.217830 6.871455 10.333818 4.750303 11.194445 9.023817 10.518015 9.063349 10.704697 8.304390 10.985817 10.861905 11.503961 11.393305 11.271797 8.913922 6.907687 6.138962 8.212524 4.019565 2.179468 1.103443 11.125546 11.015231 8.649638 8.501597 10.189361 11.084915 10.869935 11.813281 11.607531 6.594446 4.397735 11.378193 11.473019 8.676971 10.027043 3.114279 2.548223 1.791198 0.000000 13.931102 14.925795 14.588946 3.392210 11.724158 12.049190 4.898792 10.363957 7.512530 11.172431 5.634937 12.734731 9.506923 11.841584 10.347532 12.118618 9.335089 12.520122 12.203766 13.013170 12.972851 12.663551 9.765370 7.971018 7.007022 8.877881 4.585640 2.163697 1.105127 12.346547 12.377681 9.869935 9.903815 11.298519 12.650761 12.093064 13.455212 12.928343 7.802638 5.498227 12.844543 13.068373 9.005548 10.532088 2.546566 2.545767 1.790142 1.790109 0.000000 C16H20N6O6S 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 0 0 0 0 0 404.27279999999973 AuxInfo=1/0/N:29,28,18,19,21,22,14,15,24,16,20,17,25,23,26,27,13,12,8,9,11,10,7,5,6,2,3,4,1/E:(3,4)(5,6)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,23.1,24.1,25.1,26.1,27.1/rA:49SO1O1OO1O1O1NN2NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s5s6;;s1;;;s8s14;s14;s8;s16;s16;s1;s18s20;s19s20;s10s17;s17;s9s11s24;s9s13s23;s4s7s11;s4;s28;s14;s14;s15;s15;s8;s18;s19;s21;s22;s24;s11;s12;s12;s13;s13;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1655997 0.0515808 0.0403593 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= 23871 NPrTT= 121946 LenC2= 16429 LenP2D= 48791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 7.31D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 307 308 308 308 308 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1796.62287140313 -1796.77189034548 -0.149018942345 -1790.31112983458 6.460760510892 -1796.97996826869 -6.668838434108 -1797.36868579553 -0.388717526835 -1797.15741484322 0.211270952308 -1797.54425000773 -0.386835164509 -1797.60570047959 -0.061450471863 -1797.61066664626 -0.004966166674 -1797.62038470167 -0.009718055402 -1797.62140445071 -0.001019749039 -1797.62149714529 -0.000092694581 -1797.62150813302 -0.000010987737 -1797.62177379768 -0.000265664657 -1797.62176545405 0.000008343635 -1797.62177622742 -0.000010773376 -1797.62177736185 -0.000001134433 -1797.62178076485 -0.000003402993 -1797.62178084857 -0.000000083727 -1797.62178085213 -0.000000003558 -1797.62178085298 -0.000000000845 -1797.62178085307 -0.000000000098 -1797.62178085309 -0.000000000011 -1797.62178085 23 1.790279355550e+03 -9.621567673940e+03 3.330503048349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 365992 IEndB= 365992 NGot= 939524096 MDV= 939289327 LenX= 939289327 LenY= 939174642 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. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523264 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 550000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 9.46D+02 1.98D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 9.00D+02 9.31D+00. 147 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 1.98D+00 1.82D-01. 147 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 2.74D-03 5.76D-03. 124 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 8.43D-07 6.85D-05. 26 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 8.61D-11 1.26D-06. 2 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 1.38D-14 8.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 740 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.364 -14.774 343.198 3.292 3.265 178.525 707.843 -17.268 656.895 9.403 16.413 399.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6666.700S Fri Mar 2 05:29:55 2018 -88.31892 -18.80939 -18.78869 -18.78825 -18.77721 -18.77721 -18.76192 -14.20424 -14.06301 -14.04101 -14.04065 -14.02710 -14.00189 -10.06145 -10.01404 -10.01009 -9.99573 -9.97729 -9.97384 -9.96602 -9.96365 -9.95506 -9.94933 -9.94929 -9.94317 -9.94313 -9.93684 -9.92333 -9.90309 -7.90972 -5.92937 -5.92831 -5.92672 -1.09150 -1.01929 -0.99063 -0.93934 -0.93605 -0.92383 -0.89485 -0.89080 -0.88321 -0.82890 -0.82760 -0.82363 -0.78082 -0.75572 -0.72744 -0.71671 -0.71150 -0.69789 -0.66221 -0.64773 -0.61160 -0.61005 -0.59096 -0.58172 -0.57642 -0.55520 -0.54506 -0.53555 -0.51117 -0.50304 -0.49669 -0.49413 -0.48740 -0.46741 -0.46609 -0.46426 -0.46079 -0.45467 -0.45089 -0.44555 -0.43881 -0.43394 -0.42956 -0.41802 -0.41687 -0.41416 -0.41125 -0.40119 -0.39778 -0.39242 -0.38426 -0.37465 -0.36776 -0.36072 -0.35699 -0.35313 -0.34879 -0.33868 -0.33737 -0.32315 -0.31737 -0.31457 -0.28360 -0.26714 -0.26579 -0.26256 -0.26047 -0.25847 -0.25781 -0.25366 -0.25185 -0.25086 -0.24071 -0.24026 -0.23605 -0.22346 -0.21720 -0.20466 -0.12408 -0.09647 -0.08951 -0.07580 -0.05525 -0.04165 -0.03125 -0.01408 -0.00381 0.00005 0.03623 0.04543 0.04633 0.05581 0.06216 0.06735 0.06764 0.07703 0.08065 0.08225 0.08682 0.09103 0.10028 0.10828 0.11282 0.11494 0.11983 0.12633 0.13028 0.13319 0.13338 0.13958 0.14327 0.15388 0.15605 0.15832 0.16214 0.16434 0.18131 0.18272 0.18664 0.19091 0.19914 0.20045 0.20152 0.21813 0.22620 0.23485 0.23758 0.24284 0.24448 0.25115 0.25579 0.25973 0.26267 0.26324 0.26467 0.27465 0.27518 0.27747 0.28809 0.29248 0.29743 0.30174 0.30678 0.30954 0.31009 0.31759 0.31889 0.33386 0.34062 0.34309 0.34624 0.35216 0.36211 0.36684 0.36975 0.37205 0.37508 0.37544 0.38477 0.39291 0.39451 0.39927 0.40131 0.40918 0.41817 0.42070 0.42278 0.43258 0.43515 0.44172 0.44519 0.44746 0.47270 0.48807 0.48928 0.49155 0.50465 0.50968 0.51408 0.53321 0.53598 0.53708 0.54141 0.54618 0.55253 0.55501 0.56588 0.57381 0.58194 0.58855 0.59832 0.60362 0.60890 0.61808 0.62025 0.63217 0.65434 0.66333 0.66616 0.68394 0.69561 0.70124 0.70592 0.70747 0.71517 0.73486 0.74017 0.74960 0.75244 0.77420 0.77795 0.78550 0.79262 0.79855 0.80226 0.81108 0.81752 0.82424 0.83518 0.85400 0.85840 0.86713 0.87620 0.89849 0.90129 0.90979 0.92266 0.92675 0.93022 0.94274 0.95972 0.96724 0.97985 0.98543 0.99787 1.00717 1.01471 1.01812 1.03409 1.05618 1.05710 1.05941 1.06568 1.07253 1.07532 1.07690 1.09992 1.10576 1.11988 1.14325 1.16393 1.16747 1.18657 1.20304 1.23033 1.27319 1.28416 1.31478 1.33567 1.35073 1.38125 1.38696 1.41411 1.44683 1.48094 1.51550 1.51757 1.55741 1.59911 1.65285 1.71178 1.74661 5.02671 5.04491 5.08636 7.34537 22.26915 22.30001 22.37213 22.48335 22.48789 22.51959 22.53977 22.54588 22.56909 22.60664 22.61001 22.63855 22.66289 22.67688 22.71836 22.74868 31.36242 31.37027 31.45280 31.49595 31.52666 31.56820 41.41839 41.42971 41.46727 41.50292 41.52421 41.56043 191.58487 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 45 46 47 48 49 S O O O O O O N N N N N N C C 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 0.948900 -0.537871 -0.538602 -0.322632 -0.274005 -0.288538 -0.204875 -0.413726 -0.040161 0.031784 -0.447243 -0.718959 -0.616159 -0.624759 -0.365684 0.512045 0.440894 -0.397131 -0.380168 -0.041754 -0.237355 -0.244935 0.070948 -0.520300 0.241873 0.091600 0.267995 -0.214657 -0.672784 0.239334 0.238249 0.235771 0.237790 0.366524 0.250925 0.250335 0.285212 0.285812 0.245979 0.340553 0.335982 0.335768 0.340922 0.372118 0.231023 0.230500 0.229116 0.229096 0.215250 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O O O O N N N N N N C C C C C C C C C C C C C C C C 0.948900 -0.537871 -0.538602 -0.322632 -0.274005 -0.288538 -0.204875 -0.047202 -0.040161 0.031784 -0.106690 -0.047210 0.096881 -0.147176 0.107878 0.512045 0.440894 -0.146206 -0.129833 -0.041754 0.047857 0.040877 0.070948 -0.274321 0.241873 0.091600 0.267995 0.246866 0.000678 0.00000 6.06305173e-01 2.42576910e+00 -1.65568956e-01 3.75364322e+02 -1.47743691e+01 3.43198424e+02 3.29186193e+00 3.26507579e+00 1.78524899e+02 -3.3264 -0.0017 -0.0015 -0.0015 2.1971 3.3050 11.5904 15.5477 19.5055 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1387 15.5149 19.2101 20.8582 35.1262 41.5597 44.5202 49.3947 51.3170 79.2465 86.9717 97.0319 108.4574 130.4039 134.5403 134.8023 150.1741 166.3413 166.8280 203.6796 214.3902 238.8922 249.3237 255.3661 266.1391 269.5472 299.0452 303.9714 312.5920 316.0363 343.7800 363.3373 365.8426 385.2906 407.1525 407.8255 415.0534 430.9568 452.5745 485.6839 530.0832 541.5566 570.3221 588.9841 615.0001 621.7582 626.1574 653.7797 656.8140 666.4123 681.2713 684.8761 711.1625 728.3783 729.6589 745.0579 746.0070 769.4478 775.1793 789.0590 797.6609 799.9288 802.7938 809.9223 819.0760 853.7645 859.0453 866.4152 908.8546 925.6298 969.7774 982.9360 985.4103 996.6755 1034.1254 1037.5792 1046.9939 1053.9908 1055.9559 1069.1021 1074.0233 1092.5176 1117.2987 1120.4061 1139.7456 1161.3240 1164.9268 1184.6761 1191.1958 1207.1890 1216.0962 1242.3420 1249.6667 1254.4743 1282.0994 1293.3176 1302.6548 1338.6257 1355.2172 1367.5016 1388.1778 1400.1031 1402.4158 1411.8608 1420.8512 1464.2148 1472.4837 1474.1942 1476.7175 1481.1255 1489.2186 1492.9420 1494.3658 1533.3067 1536.4414 1565.6083 1586.7901 1597.4149 1598.3179 1598.7739 1697.6937 2943.4096 2987.2482 2995.9151 2997.1425 3008.2177 3059.3427 3066.5659 3093.3164 3106.7774 3134.2371 3137.8830 3162.8345 3165.5968 3172.0193 3267.4053 3362.8136 3412.4334 3529.4582 3549.9988 3629.2980 3.4604 6.8112 5.7685 5.4927 6.2124 4.2205 4.9805 4.9315 4.0049 5.7736 3.7078 8.7404 10.2105 1.4856 4.7460 3.5623 5.4366 3.7913 4.5055 5.3573 5.9026 3.8676 8.7268 1.2861 2.5422 6.1590 7.5880 5.0300 4.6398 7.1210 6.0956 4.8080 3.5572 3.4473 6.1972 3.0634 6.2251 6.0656 8.0424 4.0897 7.6712 3.3196 4.8705 1.6895 1.7395 6.8952 4.5479 2.6578 7.2636 2.1667 5.8858 7.4694 4.1781 1.6331 3.9089 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