Gaussian 09 GINC-KIMIK2035 CBGUSER 000113917 EM64L-G09RevD.01 8-Aug-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 302.2883999999998 0 1 AuxInfo=1/0/N:8,15,16,20,22,14,18,19,13,17,23,7,6,5,21,10,9,12,11,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.3,16.3,17.3,18.3,19.3,20.1/rA:44SNNN1CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s5;s2;s2;s1s9;s1s10;s9;s10;s3;s3;s11;s12;s13;s14;s17s19;s18s20;s4s21;s5;s6;s6;s7;s7;s8;s8;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11964.inp" -scrdir="/scratch/" chk=000113917.chk nprocshared=4 mem=7GB #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 000113917 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 14 14 14 12 12 12 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 1 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 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 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 R45 R46 1 1 2 2 2 3 3 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 11 12 6 9 10 7 15 16 23 6 7 8 24 25 26 27 28 29 30 31 11 13 12 14 17 18 19 32 20 33 34 35 36 37 38 39 21 40 22 41 21 42 22 43 23 44 1.7817 1.7817 1.4687 1.4179 1.4179 1.459 1.4637 1.4636 1.1623 1.539 1.5408 1.5329 1.0912 1.0969 1.0909 1.0985 1.0981 1.0946 1.0945 1.0956 1.4089 1.4121 1.4089 1.4122 1.4062 1.4063 1.3975 1.0864 1.3975 1.0848 1.0971 1.0939 1.0961 1.0957 1.0957 1.0961 1.3909 1.0897 1.3907 1.0883 1.3866 1.0876 1.3865 1.0862 1.4287 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 9 7 7 15 6 6 6 7 7 8 2 2 2 5 5 25 3 3 3 5 5 27 5 5 5 29 29 30 2 2 11 2 2 12 1 1 9 1 1 10 9 9 19 10 10 20 3 3 3 34 34 35 3 3 3 37 37 38 11 11 21 12 12 22 13 13 21 14 14 22 17 17 19 18 18 20 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 9 10 10 15 16 16 7 8 24 8 24 24 5 25 26 25 26 26 5 27 28 27 28 28 29 30 31 30 31 31 11 13 13 12 14 14 9 17 17 10 18 18 19 32 32 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 21 40 40 22 41 41 21 42 42 22 43 43 19 23 23 20 44 44 101.8197 117.4151 117.4126 125.0937 110.5859 110.5857 110.3245 113.588 111.2468 107.1488 109.8598 108.2657 106.3969 111.8805 110.674 114.6483 111.3667 104.2082 103.6516 112.0407 110.776 109.6063 109.2509 108.3147 106.6781 111.6366 112.1262 110.9832 106.1888 107.817 107.8398 121.0212 121.9759 116.9818 121.0183 121.9756 116.985 122.4201 116.7667 120.7923 122.423 116.7698 120.7866 121.9829 121.9723 116.0356 121.9787 123.0356 114.8749 110.2698 112.1729 112.5376 104.6495 107.4943 109.3222 110.5896 110.6151 112.1628 106.493 108.3832 108.3955 120.7432 119.966 119.2908 120.7384 120.8298 118.4317 119.9873 119.0553 120.9572 119.9859 119.9586 120.0494 119.5012 120.2492 120.2492 119.5136 120.2063 120.2789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 4 4 23 23 21 21 40 40 -1 -2 179.9963 estimate D2E/DX2|estimate D2E/DX2 180.0111 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 12 12 11 11 9 9 9 10 10 10 6 6 10 10 6 6 9 9 15 15 15 16 16 16 7 7 7 16 16 16 7 7 7 15 15 15 7 7 7 8 8 8 24 24 24 6 6 6 8 8 8 24 24 24 6 6 6 7 7 7 24 24 24 2 2 13 13 2 2 11 11 2 2 14 14 2 2 12 12 1 1 9 9 1 1 10 10 9 9 32 32 10 10 33 33 11 11 40 40 12 12 41 41 13 13 42 42 14 14 43 43 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 12 12 6 6 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 9 17 10 18 5 25 26 5 25 26 11 13 11 13 12 14 12 14 5 27 28 5 27 28 34 35 36 34 35 36 37 38 39 37 38 39 2 25 26 2 25 26 2 25 26 3 27 28 3 27 28 3 27 28 29 30 31 29 30 31 29 30 31 1 17 1 17 19 32 19 32 1 18 1 18 20 33 20 33 21 40 21 40 22 41 22 41 21 42 21 42 22 43 22 43 19 23 19 23 20 44 20 44 17 23 17 23 18 44 18 44 -18.5657 163.0876 18.547 -163.0955 65.5844 -59.2486 -176.0372 -117.4739 117.6931 0.9045 -162.3263 19.396 20.9921 -157.2856 162.306 -19.4198 -21.0123 157.2619 -61.0559 61.2225 178.6732 176.4369 -61.2847 56.166 -170.5898 73.2017 -50.5757 -47.9302 -164.1387 72.0838 -59.0594 -176.7914 62.0578 178.2808 60.5488 -60.602 -177.07 -52.6223 58.5079 58.3539 -177.1984 -66.0682 -57.5553 66.8924 178.0226 175.1492 52.0059 -63.8309 -59.5306 177.3261 61.4893 56.2727 -66.8706 177.2926 -58.3081 -177.3246 62.0023 175.0415 56.025 -64.6482 58.0629 -60.9537 178.3732 2.0924 -179.626 -179.547 -1.2654 179.3892 0.5374 1.0455 -177.8064 -2.0543 179.6528 179.5885 1.2955 -179.4098 -3.4346 -1.0695 174.9058 179.1147 -0.8004 0.7393 -179.1758 -179.1446 0.9272 -0.7585 179.3133 -0.2722 179.8872 178.6438 -1.1968 0.2784 179.3812 -176.0029 3.0999 0.0785 -179.685 179.9941 0.2307 -0.078 -179.6698 179.8519 0.26 -0.3096 179.4538 179.5279 -0.7087 0.3156 179.9071 -178.7864 0.8051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 264 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= 17020 NPrTT= 85623 LenC2= 14751 LenP2D= 46008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.47D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00274 0.00311 0.00474 0.00784 0.00850 0.00887 0.01084 0.01293 0.01722 0.01724 0.01769 0.01902 0.01928 0.02004 0.02039 0.02054 0.02089 0.02097 0.02114 0.02147 0.02189 0.02191 0.02209 0.02224 0.02239 0.02241 0.02511 0.03721 0.04123 0.04374 0.04754 0.05035 0.05410 0.05480 0.05521 0.05629 0.06175 0.07044 0.07065 0.07411 0.07513 0.07637 0.09570 0.09605 0.12718 0.13091 0.14895 0.15571 0.15942 0.15974 0.15997 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16010 0.16026 0.16046 0.16061 0.16092 0.16297 0.16820 0.18076 0.18444 0.21492 0.22023 0.22222 0.22446 0.22589 0.23139 0.23452 0.23552 0.24149 0.24438 0.24678 0.25597 0.25740 0.26807 0.28679 0.29084 0.29492 0.32001 0.33730 0.33920 0.33972 0.33992 0.34070 0.34119 0.34147 0.34162 0.34195 0.34272 0.34313 0.34390 0.34805 0.34851 0.34893 0.35009 0.35094 0.35250 0.35304 0.35341 0.35529 0.35938 0.36553 0.36641 0.37745 0.39366 0.40566 0.41184 0.41294 0.41395 0.42964 0.43356 0.44920 0.45446 0.45757 0.46129 0.46566 0.47207 0.47446 0.49367 1.22373 RFO step: Lambda=-6.29644943D-08. 1 2 3 0.00159919 0.00000163 0.00000000 0.00000108 0.00000029 0.00000029 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 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 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 3.46589 3.47016 2.80531 2.67956 2.71068 2.79464 2.79025 2.79114 2.26248 2.93506 2.93118 2.91381 2.09273 2.10109 2.08371 2.12787 2.09606 2.08735 2.08419 2.09312 2.69672 2.69222 2.68641 2.68556 2.65036 2.66112 2.65465 2.06552 2.66788 2.06753 2.08676 2.08504 2.11822 2.08738 2.08761 2.11721 2.69093 2.06767 2.67152 2.06935 2.68556 2.06788 2.66854 2.06974 2.71409 2.06826 1.69530 2.07858 2.08825 2.09381 1.97901 1.95728 1.95324 1.88753 1.94484 1.89026 1.95282 1.89508 1.89180 1.97177 1.94033 1.87199 1.92871 1.87829 1.86774 1.98618 1.94189 1.87469 1.90015 1.89366 1.86254 1.94108 1.91919 1.93297 1.90539 1.88810 1.87556 2.10475 2.12357 2.05483 2.10343 2.12096 2.05844 2.07554 2.08435 2.12007 2.07748 2.08660 2.11798 2.11507 2.09219 2.07587 2.10794 2.09492 2.08015 1.90921 1.93066 1.97283 1.87678 1.88508 1.88631 1.91560 1.91286 1.98083 1.88404 1.88597 1.88184 2.09680 2.09372 2.09241 2.09554 2.08430 2.10324 2.10240 2.09389 2.08679 2.10338 2.08246 2.09715 2.07646 2.10121 2.10551 2.08197 2.09517 2.10599 3.14389 3.13903 -0.66082 2.56565 0.63079 -2.56108 1.09132 -1.08873 -3.12504 -2.27678 1.82637 -0.20995 -2.72911 0.42160 0.63972 -2.49276 2.69742 -0.47358 -0.67267 2.43952 -1.18405 0.97023 3.00273 2.86597 -1.26294 0.76956 3.12141 1.05721 -1.06072 -0.92652 -2.99071 1.17454 -0.98861 -3.05486 1.12349 3.04781 0.98156 -1.12327 -2.98799 -0.80166 1.23204 1.14190 -2.95495 -0.92126 -0.93739 1.24894 -3.00055 3.14028 0.96346 -1.05724 -0.99445 3.11192 1.09122 1.09278 -1.08404 -3.10473 -1.07086 3.09962 1.02931 3.09668 0.98397 -1.08634 1.00752 -1.10519 3.10768 0.12852 -3.09976 -3.02183 0.03307 3.13029 0.00069 -0.00244 -3.13204 -0.07156 3.12124 3.09841 0.00802 3.12926 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0.00015 0.00005 -0.00001 -0.00010 -0.00012 -0.00003 -0.00003 0.00006 0.00003 -0.00001 0.00000 -0.00005 -0.00006 -0.00003 0.00001 0.00004 -0.00006 -0.00002 0.00004 0.00007 0.00007 0.00001 -0.00002 -0.00008 0.00004 0.00001 0.00009 0.00005 -0.00002 0.00004 -0.00005 0.00001 0.00016 0.00015 0.00002 -0.00008 -0.00005 -0.00002 -0.00002 -0.00004 -0.00003 0.00006 -0.00001 -0.00006 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00004 -0.00001 -0.00010 -0.00001 -0.00006 0.00002 -0.00002 -0.00001 -0.00006 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00004 0.00000 -0.00003 0.00000 -0.00005 -0.00001 -0.00012 0.00004 0.00001 -0.00007 -0.00006 -0.00010 0.00004 -0.00014 -0.00013 -0.00010 0.00020 0.00004 0.00012 -0.00004 0.00003 -0.00004 -0.00003 -0.00008 0.00017 0.00004 0.00002 -0.00005 -0.00011 0.00008 0.00002 -0.00006 0.00009 0.00000 0.00005 0.00006 -0.00015 0.00005 -0.00006 0.00002 0.00000 0.00004 -0.00004 -0.00003 0.00000 0.00002 -0.00001 -0.00005 0.00006 -0.00001 -0.00003 0.00004 0.00000 0.00006 -0.00006 -0.00002 -0.00009 0.00003 0.00012 -0.00001 -0.00002 -0.00008 -0.00001 0.00000 0.00008 -0.00003 0.00004 -0.00001 0.00003 -0.00001 -0.00003 -0.00003 0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00011 0.00010 -0.00003 -0.00004 0.00007 0.00000 -0.00004 0.00004 -0.00007 0.00010 -0.00005 -0.00002 0.00015 0.00002 0.00023 0.00027 0.00007 0.00015 0.00019 -0.00001 0.00015 0.00028 0.00021 0.00035 -0.00003 -0.00001 -0.00009 -0.00008 0.00113 0.00103 0.00104 0.00122 0.00112 0.00113 0.00068 0.00060 0.00067 0.00052 0.00043 0.00051 -0.00008 -0.00012 -0.00017 0.00006 0.00002 -0.00002 0.00082 0.00081 0.00096 0.00076 0.00074 0.00089 0.00074 0.00073 0.00088 0.00056 0.00059 0.00058 0.00043 0.00046 0.00045 0.00073 0.00076 0.00075 0.00049 0.00040 0.00052 0.00062 0.00054 0.00066 0.00037 0.00028 0.00040 -0.00010 -0.00013 -0.00023 -0.00026 0.00017 0.00010 0.00029 0.00023 -0.00011 0.00003 -0.00012 0.00001 -0.00011 -0.00001 -0.00010 0.00001 0.00002 0.00004 0.00005 0.00007 0.00020 0.00008 0.00007 -0.00006 -0.00013 -0.00013 -0.00006 -0.00006 0.00011 0.00008 0.00000 -0.00003 0.00013 0.00007 0.00010 0.00004 -0.00006 -0.00009 0.00006 0.00003 -0.00009 -0.00003 -0.00009 -0.00003 -0.00002 0.00001 0.00001 0.00004 0.00025 0.00019 0.00006 -0.00010 -0.00009 -0.00002 0.00000 -0.00003 -0.00005 0.00012 0.00002 -0.00007 -0.00002 -0.00006 0.00000 -0.00007 -0.00002 -0.00004 -0.00006 -0.00002 -0.00010 0.00000 -0.00007 0.00002 0.00001 0.00003 -0.00008 0.00004 -0.00001 0.00001 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 0.00003 -0.00001 0.00000 -0.00002 0.00005 0.00000 -0.00002 -0.00001 -0.00005 -0.00002 -0.00005 0.00007 -0.00004 0.00002 -0.00010 -0.00009 0.00008 -0.00006 -0.00009 -0.00023 0.00023 -0.00001 0.00014 -0.00008 0.00005 -0.00003 -0.00007 -0.00002 0.00016 0.00007 -0.00005 0.00003 -0.00017 0.00009 0.00004 -0.00007 0.00015 0.00000 0.00004 0.00007 -0.00019 0.00009 -0.00009 0.00000 0.00010 -0.00005 -0.00004 -0.00002 0.00000 0.00003 -0.00004 -0.00003 0.00007 0.00001 -0.00003 0.00002 0.00001 0.00005 -0.00005 -0.00001 -0.00007 0.00003 0.00014 -0.00003 -0.00004 -0.00006 -0.00003 0.00002 0.00008 -0.00004 0.00003 -0.00001 0.00003 -0.00002 -0.00005 -0.00002 0.00007 0.00002 -0.00002 0.00000 0.00001 -0.00014 0.00013 -0.00004 -0.00004 0.00009 0.00001 -0.00005 0.00004 -0.00015 0.00007 0.00010 -0.00003 -0.00003 -0.00007 -0.00001 0.00010 -0.00010 0.00026 0.00037 0.00017 0.00019 0.00046 -0.00007 0.00019 -0.00013 -0.00014 0.00015 0.00014 0.00138 0.00118 0.00121 0.00144 0.00123 0.00126 0.00079 0.00067 0.00076 0.00065 0.00052 0.00062 -0.00008 -0.00012 -0.00016 0.00006 0.00002 -0.00001 0.00101 0.00096 0.00110 0.00081 0.00077 0.00091 0.00084 0.00080 0.00094 0.00033 0.00047 0.00047 0.00033 0.00047 0.00047 0.00064 0.00078 0.00078 0.00041 0.00030 0.00045 0.00038 0.00027 0.00042 0.00016 0.00005 0.00020 -0.00004 0.00008 -0.00030 -0.00017 -0.00005 -0.00009 0.00020 0.00017 -0.00010 -0.00005 -0.00009 -0.00004 0.00001 0.00005 0.00000 0.00004 0.00016 0.00010 0.00004 -0.00003 0.00009 0.00006 0.00004 0.00001 -0.00010 -0.00014 -0.00006 -0.00011 0.00004 0.00004 0.00001 0.00001 0.00007 0.00005 0.00014 0.00012 0.00000 -0.00009 0.00004 -0.00005 -0.00005 -0.00002 0.00000 0.00002 -0.00005 0.00004 -0.00004 0.00005 3.46614 3.47035 2.80536 2.67946 2.71059 2.79462 2.79025 2.79111 2.26243 2.93518 2.93120 2.91374 2.09271 2.10104 2.08370 2.12780 2.09604 2.08730 2.08413 2.09310 2.69662 2.69222 2.68634 2.68558 2.65037 2.66115 2.65457 2.06555 2.66786 2.06754 2.08670 2.08500 2.11818 2.08735 2.08757 2.11716 2.69096 2.06766 2.67152 2.06933 2.68561 2.06788 2.66851 2.06973 2.71404 2.06824 1.69525 2.07865 2.08821 2.09383 1.97891 1.95719 1.95332 1.88747 1.94476 1.89003 1.95305 1.89508 1.89194 1.97168 1.94038 1.87197 1.92864 1.87827 1.86790 1.98625 1.94184 1.87472 1.89999 1.89375 1.86257 1.94101 1.91934 1.93297 1.90543 1.88817 1.87536 2.10484 2.12348 2.05483 2.10352 2.12091 2.05839 2.07552 2.08435 2.12010 2.07745 2.08656 2.11805 2.11508 2.09216 2.07589 2.10795 2.09497 2.08010 1.90920 1.93059 1.97286 1.87692 1.88504 1.88626 1.91554 1.91283 1.98086 1.88413 1.88593 1.88187 2.09679 2.09375 2.09239 2.09549 2.08428 2.10332 2.10242 2.09387 2.08679 2.10339 2.08232 2.09728 2.07642 2.10117 2.10560 2.08198 2.09512 2.10603 3.14373 3.13911 -0.66073 2.56562 0.63076 -2.56115 1.09131 -1.08862 -3.12515 -2.27652 1.82674 -0.20978 -2.72892 0.42205 0.63965 -2.49256 2.69729 -0.47372 -0.67252 2.43965 -1.18266 0.97141 3.00394 2.86740 -1.26171 0.77083 3.12219 1.05788 -1.05997 -0.92587 -2.99019 1.17516 -0.98869 -3.05499 1.12333 3.04787 0.98158 -1.12329 -2.98699 -0.80070 1.23314 1.14271 -2.95419 -0.92035 -0.93655 1.24974 -2.99961 3.14060 0.96393 -1.05677 -0.99412 3.11239 1.09169 1.09342 -1.08326 -3.10396 -1.07045 3.09993 1.02975 3.09706 0.98425 -1.08593 1.00768 -1.10514 3.10788 0.12848 -3.09968 -3.02213 0.03290 3.13023 0.00060 -0.00224 -3.13187 -0.07166 3.12119 3.09832 0.00798 3.12927 -0.03209 -0.04101 3.08082 3.01304 -0.10443 -0.04156 3.12416 -3.06022 0.06657 0.02986 -3.12655 -0.01950 3.13754 3.11024 -0.01591 0.03658 -3.12596 -3.08541 0.03524 0.01891 -3.11961 3.13639 -0.00212 -0.03469 3.11766 3.12187 -0.00896 0.01123 -3.13345 3.13744 -0.00724 0.00191 3.13267 -3.11856 0.01221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000011 0.008971 0.001599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.236504e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 3 3 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 11 12 6 9 10 7 15 16 23 6 7 8 24 25 26 27 28 29 30 31 11 13 12 14 17 18 19 32 20 33 34 35 36 37 38 39 21 40 22 41 21 42 22 43 23 44 1.8341 1.8363 1.4845 1.418 1.4344 1.4789 1.4765 1.477 1.1973 1.5532 1.5511 1.5419 1.1074 1.1118 1.1026 1.126 1.1092 1.1046 1.1029 1.1076 1.427 1.4247 1.4216 1.4211 1.4025 1.4082 1.4048 1.093 1.4118 1.0941 1.1043 1.1034 1.1209 1.1046 1.1047 1.1204 1.424 1.0942 1.4137 1.0951 1.4211 1.0943 1.4121 1.0953 1.4362 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 11 6 6 9 7 7 15 6 6 6 7 7 8 2 2 2 5 5 25 3 3 3 5 5 27 5 5 5 29 29 30 2 2 11 2 2 12 1 1 9 1 1 10 9 9 19 10 10 20 3 3 3 34 34 35 3 3 3 37 37 38 11 11 21 12 12 22 13 13 21 14 14 22 17 17 19 18 18 20 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 9 10 10 15 16 16 7 8 24 8 24 24 5 25 26 25 26 26 5 27 28 27 28 28 29 30 31 30 31 31 11 13 13 12 14 14 9 17 17 10 18 18 19 32 32 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 21 40 40 22 41 41 21 42 42 22 43 43 19 23 23 20 44 44 97.1333 119.0941 119.6481 119.9665 113.3887 112.1441 111.9125 108.1473 111.4313 108.304 111.8884 108.5804 108.392 112.9741 111.1725 107.2573 110.5071 107.6178 107.0135 113.7995 111.2619 107.4118 108.8708 108.4987 106.7155 111.2157 109.9616 110.751 109.1709 108.18 107.4614 120.5933 121.6718 117.7329 120.5174 121.5223 117.9397 118.9198 119.4243 121.4713 119.031 119.5533 121.3511 121.1845 119.8736 118.9383 120.7762 120.0302 119.184 109.3896 110.6187 113.0348 107.5316 108.0069 108.0776 109.7556 109.5986 113.4934 107.9478 108.0583 107.8217 120.1378 119.9614 119.8863 120.0658 119.4218 120.507 120.4589 119.9713 119.564 120.515 119.316 120.1581 118.9724 120.3906 120.6368 119.2883 120.0442 120.6645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 4 23 21 40 -1 180.1316 -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 12 12 11 11 9 9 9 10 10 10 6 6 10 10 6 6 9 9 15 15 15 16 16 16 7 7 7 16 16 16 7 7 7 15 15 15 7 7 7 8 8 8 24 24 24 6 6 6 8 8 8 24 24 24 6 6 6 7 7 7 24 24 24 2 2 13 13 2 2 11 11 2 2 14 14 2 2 12 12 1 1 9 9 1 1 10 10 9 9 32 32 10 10 33 33 11 11 40 40 12 12 41 41 13 13 42 42 14 14 43 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 12 12 6 6 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 9 17 10 18 5 25 26 5 25 26 11 13 11 13 12 14 12 14 5 27 28 5 27 28 34 35 36 34 35 36 37 38 39 37 38 39 2 25 26 2 25 26 2 25 26 3 27 28 3 27 28 3 27 28 29 30 31 29 30 31 29 30 31 1 17 1 17 19 32 19 32 1 18 1 18 20 33 20 33 21 40 21 40 22 41 22 41 21 42 21 42 22 43 22 43 19 23 19 23 20 44 20 44 17 23 17 23 18 44 18 -37.8623 147.001 36.1415 -146.7388 62.5279 -62.3794 -179.0519 -130.4497 104.643 -12.0295 -156.3663 24.1559 36.6534 -142.8244 154.5511 -27.134 -38.5409 139.774 -67.8409 55.5901 172.044 164.2078 -72.3612 44.0928 178.8434 60.5737 -60.7749 -53.0855 -171.3551 67.2962 -56.6432 -175.0307 64.3712 174.6267 56.2391 -64.3589 -171.1995 -45.9316 70.5905 65.4259 -169.3063 -52.7841 -53.7087 71.5592 -171.9187 179.9246 55.2022 -60.5752 -56.9778 178.2998 62.5224 62.6116 -62.1107 -177.8881 -61.3555 177.5953 58.9748 177.4267 56.3775 -62.243 57.7266 -63.3225 178.057 7.3637 -177.6031 -173.1384 1.8948 179.3522 0.0396 -0.14 -179.4526 -4.1001 178.8339 177.5257 0.4597 179.2936 -1.8413 -2.3495 176.5156 172.625 -5.9888 -2.3837 179.0026 -175.3427 3.8108 1.7083 -179.1383 -1.1119 179.7757 178.207 -0.9054 2.0934 -179.1068 -176.7812 2.0187 1.0793 -178.7432 179.694 -0.1284 -1.9881 178.6335 178.8678 -0.5107 0.6458 -179.5322 179.7619 -0.4161 0.1118 179.4864 -178.6779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2883999999998 AuxInfo=1/0/N:8,15,16,20,22,14,18,19,13,17,23,7,6,5,21,10,9,12,11,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.3,16.3,17.3,18.3,19.3,20.1/rA:44SNNN1CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s5;s2;s2;s1s9;s1s10;s9;s10;s3;s3;s11;s12;s13;s14;s17s19;s18s20;s4s21;s5;s6;s6;s7;s7;s8;s8;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.108721 0.000000 7.365573 4.976514 0.000000 6.164657 6.847338 9.023543 0.000000 5.070085 2.492040 2.487917 7.679224 0.000000 4.534249 1.468729 3.864078 7.639956 1.538957 0.000000 6.605318 3.873098 1.458968 8.746347 1.540778 2.576836 0.000000 4.813706 2.972322 2.955878 8.246795 1.532916 2.535355 2.515669 0.000000 2.802003 1.417941 5.359907 5.429422 3.066176 2.466880 4.470665 3.653607 0.000000 2.802042 1.417923 5.984699 7.745899 3.541997 2.466831 4.853887 3.569152 2.516512 0.000000 1.781728 2.460625 6.456931 4.851984 4.230046 3.756518 5.711443 4.449253 1.408907 2.990840 0.000000 1.781694 2.460607 7.034152 7.555505 4.620346 3.756449 6.045347 4.372986 2.990852 1.408945 2.765767 0.000000 4.081675 2.474959 5.126844 4.836056 3.234593 2.874981 4.339374 4.227784 1.412141 3.772375 2.405105 4.385610 0.000000 4.081737 2.474953 6.323273 9.075169 4.066935 2.874984 5.073169 4.086368 3.772331 1.412157 4.385528 2.405192 4.862476 0.000000 7.303298 5.184682 1.463688 7.981344 2.921446 4.302467 2.402641 3.544286 5.170402 6.383182 6.162526 7.305740 4.663464 6.987536 0.000000 8.779703 6.239190 1.463646 10.247844 3.786150 4.979362 2.402603 4.271422 6.695528 7.201603 7.858040 8.335191 6.364064 7.354905 2.402677 0.000000 2.721897 3.748113 7.186310 3.504025 5.202833 4.898907 6.600652 5.505570 2.447639 4.385998 1.406212 4.066396 2.770079 5.767782 6.622034 8.579991 0.000000 2.722002 3.748163 8.152504 8.724718 5.800317 4.898837 7.144201 5.387986 4.386154 2.447700 4.066551 1.406324 5.768057 2.770133 8.553055 9.397910 5.263863 0.000000 4.571541 3.759286 6.025747 3.500808 4.436308 4.262963 5.461577 5.330980 2.457206 4.950268 2.792571 5.300507 1.397536 6.134781 5.265431 7.242164 2.399343 6.662367 0.000000 4.571532 3.759249 7.548511 10.062563 5.371255 4.262905 6.344284 5.161487 4.950230 2.457172 5.300402 2.792590 6.134844 1.397539 8.281662 8.541614 6.662052 2.399275 7.338404 0.000000 4.035708 4.256445 6.999861 2.590941 5.291546 5.105407 6.497379 5.886074 2.838561 5.199344 2.431391 5.173711 2.411019 6.517506 6.227578 8.307663 1.390889 6.452000 1.386639 7.566861 0.000000 4.035621 4.256269 8.380329 9.907780 6.117022 5.105142 7.274505 5.728213 5.199237 2.838401 5.173577 2.431305 6.517528 2.410911 8.986744 9.491235 6.451687 1.390743 7.566878 1.386531 7.540454 0.000000 5.157637 5.685095 8.075788 1.162259 6.589198 6.497493 7.711006 7.168205 4.267188 6.599279 3.738014 6.467215 3.720646 7.925158 7.131865 9.338561 2.444952 7.680333 2.441285 8.936319 1.428681 8.830316 0.000000 4.920486 2.686755 2.693080 6.721960 1.091179 2.132919 2.149085 2.117751 2.709982 3.948053 3.801269 4.848484 2.572007 4.748118 2.531301 4.072519 4.537245 6.150300 3.579821 6.070688 4.451346 6.671589 5.669549 0.000000 5.178979 2.120862 4.138715 7.533556 2.191296 1.096943 2.795524 3.495850 2.758809 3.183156 4.148850 4.470415 2.708581 3.494021 4.447266 5.089799 5.125673 5.616765 4.052616 4.876140 5.091483 5.785984 6.423651 2.530586 0.000000 5.086109 2.164159 4.091646 8.705284 2.093450 1.090883 2.724758 2.741143 3.419936 2.590363 4.607898 3.968956 3.945188 2.435370 4.848075 5.025241 5.846203 4.873240 5.339413 3.737648 6.151739 4.785587 7.556650 2.989940 1.719931 0.000000 7.021049 4.119739 2.114759 8.620175 2.167190 2.758285 1.098479 3.466354 4.593546 5.211280 5.933470 6.470070 4.188855 5.408428 2.676266 2.676736 6.729322 7.612551 5.261426 6.733911 6.447888 7.727881 7.613394 2.518887 2.525036 2.996945 0.000000 6.974474 4.192859 2.099880 9.695994 2.154775 2.835016 1.098070 2.742672 5.065610 4.908435 6.297273 6.158814 5.133324 4.829525 3.356610 2.618081 7.326127 7.098544 6.355889 5.985542 7.353771 7.026786 8.627749 3.046571 3.143942 2.535718 1.762034 0.000000 3.833252 2.641530 3.933668 7.698190 2.187528 2.789311 3.482009 1.094579 3.173986 3.074983 3.675735 3.581726 4.012531 3.861043 4.267207 5.308156 4.756843 4.618320 5.024166 4.841314 5.339658 5.162646 6.618769 2.458075 3.813297 3.140439 4.322360 3.767843 0.000000 5.526687 3.965416 2.608140 8.482486 2.193578 3.500762 2.753160 1.094547 4.428623 4.617728 5.123828 5.303819 4.834602 5.165534 3.107394 3.901747 6.013524 6.303489 5.773063 6.190108 6.302699 6.696480 7.472318 2.483978 4.354544 3.742115 3.777016 3.076599 1.750482 0.000000 5.257954 3.359704 3.379537 9.232608 2.180117 2.809119 2.805878 1.095578 4.343315 3.606626 5.146981 4.477971 5.038201 3.751013 4.295445 4.463241 6.328070 5.271517 6.240573 4.676187 6.803326 5.360104 8.130563 3.044729 3.801457 2.569895 3.787010 2.581752 1.769817 1.770048 0.000000 4.986525 2.752701 4.578423 5.603638 2.924912 2.584408 3.707942 4.217936 2.190675 4.121425 3.411362 5.003206 1.086389 4.972734 4.184106 5.671397 3.854402 6.352165 2.113333 6.324950 3.366173 6.917206 4.553803 2.366546 2.088970 3.604107 3.340231 4.516914 4.280394 4.813010 4.957479 0.000000 4.994381 2.770702 5.925526 9.500209 3.861751 2.613496 4.581511 4.123643 4.134058 2.200274 5.012454 3.415075 4.984527 1.084788 6.708257 6.801642 6.359602 3.850202 6.334448 2.098877 6.925258 3.354868 8.343887 4.667796 3.051318 1.879856 4.807943 4.211573 4.181621 5.191807 3.698463 4.855450 0.000000 8.179359 6.232770 2.111549 8.502441 3.961109 5.383854 3.354448 4.369847 6.163129 7.406694 7.063266 8.272403 5.627835 8.017676 1.097097 2.565670 7.420616 9.505571 6.080231 9.283283 6.976117 9.961041 7.748142 3.564265 5.540970 5.891503 3.631129 4.187466 5.074310 3.720111 5.083584 5.188051 7.747580 0.000000 6.460363 4.697316 2.132496 7.187898 2.704480 4.100077 2.793152 3.117705 4.519776 5.889236 5.347262 6.652599 4.117457 6.670850 1.093901 3.357476 5.744733 7.925475 4.632735 7.939214 5.430424 8.496813 6.329135 2.050621 4.395743 4.783930 3.217606 3.776181 3.607563 2.655170 4.053287 3.883589 6.559839 1.734149 0.000000 7.523134 5.240327 2.138604 7.650994 3.195985 4.314107 2.622740 4.189196 5.111731 6.542781 6.194469 7.529917 4.344517 7.148671 1.096085 2.788614 6.561478 8.828088 4.864801 8.503082 5.980608 9.259419 6.831046 2.697816 4.186554 4.942208 2.427788 3.644413 4.866412 3.973009 4.941161 3.698390 6.799549 1.768615 1.786470 0.000000 9.047718 6.439579 2.114455 11.064969 4.074915 5.121072 2.656292 4.397324 7.103007 7.232477 8.285395 8.407412 6.931382 7.185709 3.362716 1.095742 9.141771 9.351333 7.938986 8.272923 8.989120 9.292910 10.104416 4.608711 5.299528 4.929844 3.035629 2.394314 5.485328 4.120767 4.314284 6.237750 6.559946 3.591105 4.207751 3.779908 0.000000 9.430376 7.084127 2.114765 10.642312 4.595235 5.911450 3.360858 4.881056 7.446269 8.054009 8.520841 9.107913 7.091775 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3.436330 6.632092 2.183910 7.722369 7.044124 6.603340 5.827070 8.599893 8.227668 5.622483 7.400360 6.474202 7.040502 5.008238 10.623366 9.046065 10.195223 10.324485 11.252141 11.000627 5.290060 0.000000 5.738254 4.649181 6.380720 3.553190 5.052298 4.970883 5.762872 6.173781 3.453431 5.815067 3.911063 6.307298 2.169500 6.798476 5.660656 7.572080 3.443271 7.593038 1.094277 8.020796 2.179828 8.378818 2.707886 4.153346 4.623114 6.054079 5.284378 6.696106 6.042222 6.552748 7.079082 2.480383 6.783064 6.508684 4.992324 5.250826 8.254409 8.195615 7.474394 4.350876 8.128736 0.000000 5.740096 4.658745 8.432451 10.825685 6.340842 5.003323 7.084307 6.419147 5.799854 3.448404 6.274985 3.905589 6.808901 2.169539 9.368208 9.168860 7.541830 3.434432 8.007110 1.095261 8.343781 2.178930 9.687591 7.059456 5.314354 4.303910 7.275402 6.620478 6.228598 7.491813 5.913460 6.828351 2.481772 10.337629 9.108433 9.626552 8.707424 10.146006 9.457069 8.074157 4.348089 8.833889 0.000000 4.988271 5.385125 9.769906 10.605601 7.439253 6.263988 8.539643 7.208595 6.207136 3.950778 6.099431 3.435899 7.465673 3.446211 10.539932 10.732639 7.226388 2.178483 8.428989 2.183682 8.336896 1.094476 9.550800 7.962090 6.804765 5.796510 8.867382 8.257524 6.643665 8.234243 6.857530 7.838701 4.340230 11.462272 10.048943 10.919785 10.360505 11.613175 11.168725 7.422360 2.517592 9.407826 2.520600 0.000000 0.2347313 0.1874893 0.1158731 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= 267 267 268 268 269 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 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= 17020 NPrTT= 85623 LenC2= 14667 LenP2D= 45488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.62D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 266 266 268 268 268 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1297.14085476558 -1297.19419456222 -0.053339796649 -1297.44985790230 -0.255663340079 -1296.53463336626 0.915224536041 -1297.46756927575 -0.932935909489 -1297.57236371739 -0.104794441639 -1297.57409860070 -0.001734883307 -1297.57428810293 -0.000189502232 -1297.57434240241 -0.000054299485 -1297.57434938633 -0.000006983914 -1297.57440276223 -0.000053375900 -1297.57440345450 -0.000000692270 -1297.57440319012 0.000000264376 -1297.57440361607 -0.000000425945 -1297.57440363731 -0.000000021247 -1297.57440363836 -0.000000001042 -1297.57440363849 -0.000000000140 -1297.57440363851 -0.000000000016 -1297.57440363858 -0.000000000065 -1297.57440364 19 1.293070418437e+03 -7.023854176653e+03 2.438468874683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.41594697e+00 -1.00559837e+00 -8.70697941e-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 7 7 7 6 6 6 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 1 -0.014754817 -0.003646425 0.023547718 0.011046366 0.002445314 -0.004480268 0.001969249 0.002073248 0.006040561 -0.056345410 0.049634831 0.006816220 -0.000542566 0.004613519 0.010933710 0.013815333 0.012659914 -0.002680313 -0.009061718 -0.014951061 0.001244817 -0.003219419 -0.003367942 0.003880147 0.007661595 -0.010927093 -0.004462788 -0.003444298 0.000546035 -0.001698498 -0.012029536 0.010599537 -0.001317565 0.003063544 -0.013211399 -0.001964862 0.004970513 0.006893897 -0.006894394 0.005627411 -0.000570290 -0.008584882 0.001422558 0.006918239 0.015110878 0.006667397 -0.003400461 0.007718488 0.000318114 -0.021672205 0.008933828 -0.008827451 0.005539646 0.004123744 0.017444686 0.004735511 -0.011577150 0.006903884 -0.000774868 -0.004320035 -0.016482385 0.015634756 0.003190817 -0.001303245 -0.015959820 0.004131499 0.049270501 -0.044049417 -0.005497754 -0.005297916 0.008204924 -0.000213309 -0.002149961 0.006279039 -0.006508652 -0.004611169 -0.012581647 0.001516590 -0.002602068 0.006741269 -0.015949110 0.006348649 -0.004065676 0.000604011 -0.006681939 -0.003998555 0.000615492 0.004961393 0.005272231 0.000142334 0.005131237 -0.005713343 0.000008931 0.005289693 -0.002735999 -0.001256937 0.002876133 0.007274497 -0.001632542 0.005057899 0.003260086 0.001640451 -0.005945336 -0.003966690 0.000599905 -0.005680664 0.005537807 -0.012672154 0.002558870 -0.005716868 -0.001484964 0.000404125 0.004475163 0.003868556 0.001517449 0.007183514 -0.013209442 -0.002364824 -0.002345931 0.001666016 -0.005427932 0.001688436 0.002907855 -0.000830893 0.003801006 -0.001626669 0.004540180 -0.002407344 -0.003021997 -0.001263230 -0.005949384 0.001811719 0.056345410 0.011333180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1297.59571050712 -1297.59575010110 -0.000039593974 -1297.59575034112 -0.000000240018 -1297.59575058717 -0.000000246054 -1297.59575069657 -0.000000109401 -1297.59575071031 -0.000000013734 -1297.59575071074 -0.000000000437 -1297.59575071083 -0.000000000090 -1297.59575071077 0.000000000064 -1297.59575071 9 1.291800873808e+03 -6.967156602999e+03 2.411012323915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V -88.110208 -14.053796 -14.011900 -13.996743 -9.977501 -9.969705 -9.957335 -9.952860 -9.950872 -9.950585 -9.945540 -9.935234 -9.933903 -9.929471 -9.929352 -9.922863 -9.922291 -9.920361 -9.917213 -9.916457 -9.915599 -9.914686 -9.878507 -7.711627 -5.734685 -5.730171 -5.720548 -0.903648 -0.843313 -0.834453 -0.805664 -0.796282 -0.751665 -0.733310 -0.718179 -0.699799 -0.684170 -0.652499 -0.642610 -0.636606 -0.626306 -0.601150 -0.572340 -0.564645 -0.544412 -0.540854 -0.517184 -0.504519 -0.489346 -0.472907 -0.448944 -0.438907 -0.436571 -0.430362 -0.424524 -0.415420 -0.408788 -0.403299 -0.398689 -0.394842 -0.384967 -0.375845 -0.369712 -0.360480 -0.354284 -0.353591 -0.350982 -0.337278 -0.335007 -0.329902 -0.327297 -0.326607 -0.323263 -0.310275 -0.304647 -0.298200 -0.297752 -0.293496 -0.291666 -0.276806 -0.272477 -0.247970 -0.240988 -0.214680 -0.179520 -0.167067 -0.080884 -0.061709 -0.053288 -0.042988 -0.014384 -0.006916 0.018274 0.029022 0.059433 0.065726 0.076229 0.083238 0.087140 0.090614 0.095739 0.099627 0.102854 0.105170 0.106357 0.118896 0.122868 0.123319 0.129040 0.137351 0.138804 0.143477 0.148595 0.149349 0.157927 0.164357 0.174469 0.177456 0.179121 0.182805 0.184417 0.193066 0.198988 0.204818 0.210042 0.214887 0.222842 0.225432 0.226116 0.236835 0.243357 0.250081 0.251906 0.259839 0.260487 0.265166 0.270668 0.274348 0.277810 0.283616 0.292677 0.299565 0.308135 0.312641 0.315929 0.319367 0.324617 0.325390 0.332373 0.336739 0.340768 0.344762 0.347680 0.359070 0.360394 0.360685 0.368279 0.370845 0.373996 0.377872 0.383268 0.387444 0.397931 0.400917 0.405559 0.411807 0.415649 0.426095 0.433989 0.436435 0.440221 0.441864 0.450671 0.457967 0.462733 0.470168 0.474229 0.479514 0.491061 0.502341 0.504018 0.512817 0.531016 0.539102 0.557132 0.564240 0.572120 0.590746 0.597985 0.609654 0.613003 0.625195 0.626794 0.632700 0.648840 0.659503 0.666399 0.673281 0.705654 0.716269 0.733639 0.749015 0.758965 0.775170 0.798756 0.820087 0.827479 0.837566 0.853183 0.862182 0.874845 0.899283 0.914729 0.918824 0.939952 0.945541 0.959088 0.971581 0.973153 0.984022 0.992077 0.995489 1.000377 1.010205 1.034223 1.046738 1.050282 1.059920 1.079352 1.089423 1.113756 1.121914 1.126828 1.133794 1.148550 1.153679 1.173902 1.178962 1.195257 1.233309 1.240274 1.246287 1.292271 1.302106 1.312307 1.332325 1.348016 1.352538 1.398963 1.456515 1.468717 1.523086 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 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 0.74106 1.22732 0.97834 1.00672 1.08076 0.88570 1.80696 1.79148 1.79682 0.20939 0.21167 0.21132 0.81128 0.61454 0.67736 0.79097 0.35200 0.56736 1.15909 0.83111 0.80408 0.77521 0.94785 0.94121 1.20371 0.11278 0.05797 0.43808 1.15938 0.83094 0.83040 0.73686 0.89542 0.93926 1.17762 0.04242 0.10335 0.37162 1.16044 0.82964 0.95187 0.76697 0.97081 0.90980 0.82287 0.18557 0.20196 0.22956 1.17433 0.81404 0.72362 0.57128 0.88229 0.87531 0.85746 0.08379 0.09347 -0.03181 1.17432 0.81413 0.72820 0.69055 0.78655 0.92765 0.91758 0.09898 0.15881 0.15798 1.17437 0.81414 0.72933 0.64231 0.89270 0.86050 0.86459 0.11951 0.11378 0.15536 1.17424 0.81431 0.72301 0.70753 0.92246 0.91447 0.87302 0.21264 0.21240 0.15763 1.17437 0.81395 0.76326 0.32290 0.84194 0.87142 0.85951 -0.03209 -0.07494 -0.04932 1.17437 0.81396 0.76222 0.31307 0.88101 0.81869 0.87411 -0.05021 -0.03619 -0.05220 1.17437 0.81384 0.73623 0.68087 0.91895 0.84503 0.82726 0.11524 0.14253 0.10771 1.17438 0.81387 0.73838 0.66879 0.85234 0.90677 0.82815 0.16133 0.09332 0.11657 1.17432 0.81406 0.74934 0.51970 0.91944 0.88146 0.83469 0.14569 0.06759 0.20539 1.17434 0.81409 0.75006 0.53003 0.86860 0.91625 0.84332 0.22895 0.00380 0.20198 1.17429 0.81434 0.73310 0.69398 0.90615 0.83708 0.93326 0.18570 0.13361 0.21816 1.17430 0.81432 0.73469 0.68314 0.80692 0.94135 0.92349 0.09964 0.22766 0.20900 1.17437 0.81394 0.75102 0.58497 0.91076 0.86875 0.83588 0.18578 0.08428 0.22101 1.17438 0.81407 0.75413 0.53732 0.86907 0.90276 0.84338 0.17420 -0.01783 0.21159 1.17439 0.81400 0.75202 0.58370 0.87938 0.90152 0.82611 0.08730 0.20496 0.18533 1.17441 0.81413 0.75456 0.53413 0.85053 0.91747 0.83777 0.14303 0.04425 0.16668 1.17427 0.81411 0.75183 0.38769 0.87636 0.88212 0.87989 -0.08198 -0.09935 0.00527 1.17440 0.81418 0.75402 0.52893 0.84414 0.93690 0.82886 0.09651 0.14974 0.12262 1.17459 0.81364 0.78630 0.33081 0.89248 0.85046 0.78821 0.18126 0.20918 0.23785 0.51821 0.23914 0.51476 0.27500 0.51493 0.25923 0.51061 0.31445 0.51539 0.27716 0.50949 0.25885 0.50758 0.24436 0.51006 0.29877 0.51650 0.22558 0.51672 0.24132 0.51287 0.26300 0.51498 0.25039 0.50820 0.30451 0.51379 0.26003 0.51303 0.26276 0.50893 0.30389 0.51122 0.21514 0.51360 0.23594 0.51338 0.22932 0.51539 0.25377 0.51487 0.24938 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 N N N C C C 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 H 0.238942 -0.271096 -0.087278 -0.029474 -0.043776 -0.454744 -0.366585 -0.711714 0.509012 0.501172 -0.362029 -0.353882 -0.311672 -0.331421 -0.629659 -0.614516 -0.430756 -0.263080 -0.408713 -0.236956 0.409792 -0.250297 -0.264775 0.242652 0.210248 0.225848 0.174932 0.207449 0.231653 0.248060 0.191166 0.257920 0.241966 0.224128 0.234626 0.187289 0.226187 0.224213 0.187184 0.273639 0.250460 0.257297 0.230841 0.235745 0.00000 2.50881296e+00 -1.03390491e+00 -8.46811307e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3768 -2.6279 -2.1524 7.2251 -164.1001 -141.0582 -145.2619 22.0886 -9.2561 -0.7902 -13.9600 9.0819 4.8782 22.0886 -9.2561 -0.7902 173.9041 -83.6833 -45.8962 88.1208 -96.8940 -11.2186 -9.2750 12.6288 -20.4728 13.4150 -7098.6810 -5343.5218 -856.4415 416.3310 -91.1608 90.3235 61.6943 2.9115 27.6776 -2388.6515 -1217.4673 -1071.3751 34.3150 -40.4330 -141.0311 0 -1297.5957507 6.109E-9 2.01E-5 -10.3789441,6.7521556,3.6267885,16.4222988,-6.8816929,-0.5874915 C01 [X(C19H21N3S1)] 2.508813 -1.0339049 -0.8468113 @ -0.000008471 -0.000014155 0.000055890 -0.000044043 0.000008026 -0.000009632 0.000022002 -0.000003227 -0.000008568 0.000058487 -0.000041038 0.000021265 0.000022154 0.000030550 0.000046753 0.000000003 -0.000031326 -0.000047899 0.000009744 0.000015840 -0.000035435 -0.000022270 0.000000783 -0.000015507 -0.000004188 -0.000035304 0.000051404 -0.000024639 0.000042920 0.000032424 0.000024936 0.000054991 -0.000047462 0.000044941 -0.000023717 -0.000041028 -0.000027387 0.000008938 -0.000002305 0.000001327 0.000001589 -0.000006055 -0.000011498 0.000002647 0.000003770 0.000001481 0.000006744 -0.000019951 -0.000004014 -0.000001454 0.000017313 -0.000017335 -0.000022857 0.000016312 0.000030445 -0.000019603 0.000002034 -0.000015759 -0.000015115 0.000015474 -0.000020732 0.000018125 0.000014797 0.000007451 0.000016769 -0.000008117 -0.000048272 0.000031003 -0.000000190 -0.000004397 -0.000009893 -0.000017049 -0.000004272 0.000005480 0.000013733 -0.000003447 -0.000005769 0.000010903 0.000000652 -0.000010354 0.000016782 -0.000005954 -0.000000339 -0.000003569 0.000010456 0.000006288 -0.000010014 0.000008948 -0.000024747 -0.000006773 0.000010084 0.000013738 0.000001843 0.000004770 -0.000001731 -0.000005409 -0.000001691 -0.000005301 -0.000002267 0.000005001 -0.000005308 -0.000024428 0.000015423 -0.000005286 -0.000011898 -0.000001973 -0.000007224 0.000008800 -0.000009368 0.000003787 -0.000015933 -0.000004506 -0.000006950 -0.000018452 -0.000000006 -0.000011310 -0.000000022 0.000003921 0.000005487 0.000008114 0.000006443 0.000008207 0.000004973 0.000000596 0.000000265 0.000007786 -0.000000754 0.000012715 -0.000002002 -0.000004291 0.000007118 0.000009593 302.2883999999998 AuxInfo=1/0/N:8,15,16,20,22,14,18,19,13,17,23,7,6,5,21,10,9,12,11,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.3,16.3,17.3,18.3,19.3,20.1/rA:44SNNN1CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s5;s2;s2;s1s9;s1s10;s9;s10;s3;s3;s11;s12;s13;s14;s17s19;s18s20;s4s21;s5;s6;s6;s7;s7;s8;s8;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000113917 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H21N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2883999999998 0 1 AuxInfo=1/0/N:8,15,16,20,22,14,18,19,13,17,23,7,6,5,21,10,9,12,11,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.3,16.3,17.3,18.3,19.3,20.1/rA:44SNNN1CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s5;s2;s2;s1s9;s1s10;s9;s10;s3;s3;s11;s12;s13;s14;s17s19;s18s20;s4s21;s5;s6;s6;s7;s7;s8;s8;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12588.inp" -scrdir="/scratch/" chk=000113917-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 000113917 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 14 14 14 12 12 12 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 1 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 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 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| 0.000320 0.000077 0.106783 0.025962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.466689e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1966.7475996847 280 648 280 86 86 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 0 302.2883999999998 AuxInfo=1/0/N:8,15,16,20,22,14,18,19,13,17,23,7,6,5,21,10,9,12,11,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.3,16.3,17.3,18.3,19.3,20.1/rA:44SNNN1CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s5;s2;s2;s1s9;s1s10;s9;s10;s3;s3;s11;s12;s13;s14;s17s19;s18s20;s4s21;s5;s6;s6;s7;s7;s8;s8;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.065198 0.000000 7.317223 5.056890 0.000000 6.322618 6.914179 9.294708 0.000000 4.922777 2.532977 2.538564 7.802092 0.000000 4.451297 1.484505 3.863786 7.760797 1.553168 0.000000 6.461181 3.855405 1.478858 8.837923 1.551115 2.513762 0.000000 4.690993 3.092707 3.030032 8.464580 1.541921 2.557332 2.562563 0.000000 2.816318 1.417964 5.479304 5.496455 3.110449 2.502287 4.458477 3.792067 0.000000 2.815435 1.434431 6.201442 7.714211 3.708601 2.523505 4.959876 3.895395 2.469843 0.000000 1.834072 2.471183 6.578251 4.911426 4.242017 3.784933 5.698440 4.550865 1.427042 2.964403 0.000000 1.836330 2.479813 7.234860 7.546347 4.728761 3.791246 6.124392 4.619296 2.976781 1.421584 2.751797 0.000000 4.129069 2.482261 5.267169 4.915142 3.315325 2.936345 4.335527 4.391669 1.424661 3.704605 2.440956 4.362808 0.000000 4.129663 2.491753 6.642767 8.931097 4.349037 2.971319 5.288518 4.591890 3.684596 1.421137 4.330833 2.435917 4.707323 0.000000 7.462405 5.451843 1.476538 8.435492 3.104992 4.482065 2.469983 3.737032 5.493360 6.759722 6.486643 7.684264 5.010976 7.414999 0.000000 8.697804 6.283963 1.477008 10.626138 3.834850 4.950790 2.452601 4.269266 6.817771 7.340918 7.983595 8.461960 6.548702 7.572983 2.447339 0.000000 2.803260 3.760050 7.364690 3.572664 5.246560 4.948186 6.620855 5.640828 2.468457 4.325392 1.402512 4.014311 2.823255 5.648372 7.009881 8.792382 0.000000 2.811775 3.775512 8.443268 8.610430 5.979667 4.961998 7.302457 5.750838 4.345504 2.467189 4.018828 1.408204 5.696074 2.820622 8.997773 9.597777 5.144932 0.000000 4.644890 3.767110 6.194328 3.572467 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3.800129 4.940202 2.667286 4.956528 2.802941 4.226725 4.573392 6.293605 3.659878 6.300351 4.521574 6.880114 5.750861 0.000000 5.196850 2.152264 4.068038 7.716065 2.204195 1.111849 2.646943 3.516034 2.837696 3.165429 4.243929 4.492435 2.805667 3.396009 4.579752 5.004165 5.245840 5.622877 4.164816 4.793543 5.227917 5.754376 6.571361 2.596822 0.000000 4.854610 2.095423 4.166339 8.791628 2.159829 1.102649 2.804363 2.709962 3.392442 2.539992 4.544074 3.863019 3.995836 2.520640 5.073957 5.052927 5.814851 4.812305 5.393558 3.805625 6.183456 4.791195 7.603851 3.064590 1.780304 0.000000 6.849293 4.044969 2.159323 8.595692 2.191734 2.697075 1.126021 3.525731 4.495720 5.216517 5.842313 6.462888 4.074623 5.478379 2.729070 2.841751 6.656594 7.658421 5.156216 6.842533 6.374367 7.826690 7.553477 2.517029 2.348342 3.141689 0.000000 6.830437 4.156990 2.097382 9.777612 2.174398 2.730592 1.109186 2.811505 5.039353 5.008850 6.281930 6.235403 5.104787 5.065243 3.397484 2.552843 7.339655 7.270412 6.345204 6.279965 7.377492 7.289300 8.669825 3.082896 2.915434 2.566070 1.793507 0.000000 3.709431 2.793967 4.035848 7.942126 2.197793 2.831799 3.527453 1.104576 3.355060 3.438732 3.810227 3.863540 4.216337 4.373860 4.519411 5.340023 4.920467 5.004992 5.223952 5.389569 5.541747 5.665519 6.828926 2.501594 3.882958 3.069880 4.368856 3.828314 0.000000 5.448332 4.096487 2.661585 8.757147 2.180610 3.512793 2.779816 1.102907 4.593609 4.968895 5.268806 5.605778 5.019587 5.694131 3.244027 3.879682 6.204558 6.741004 5.969437 6.794309 6.520636 7.264901 7.708774 2.518714 4.352756 3.720449 3.815796 3.139014 1.799056 0.000000 5.157242 3.473247 3.406075 9.445435 2.194220 2.806916 2.840612 1.107632 4.469608 3.958632 5.254888 4.747606 5.176285 4.345961 4.429999 4.365027 6.462684 5.688808 6.383665 5.332386 6.964548 5.937200 8.305518 3.093289 3.772231 2.499733 3.848951 2.637432 1.791756 1.782240 0.000000 4.998358 2.725923 4.690841 5.721748 3.006017 2.620146 3.682851 4.353886 2.185314 4.018570 3.438241 4.952189 1.093024 4.767729 4.505617 5.840030 3.916004 6.254172 2.157320 6.118661 3.435420 6.763999 4.637598 2.488839 2.144847 3.669945 3.206107 4.446689 4.449481 4.961082 5.053993 0.000000 4.999622 2.732794 6.195450 9.279058 4.121050 2.674063 4.772844 4.600511 3.981661 2.184706 4.908429 3.433834 4.740021 1.094091 7.049073 6.979910 6.187802 3.913623 6.064665 2.167143 6.700971 3.435212 8.102896 4.828600 2.847267 2.075312 4.842895 4.446050 4.640244 5.675532 4.290580 4.547571 0.000000 8.276515 6.458355 2.117115 9.074374 4.075098 5.518728 3.414732 4.438065 6.476992 7.739139 7.374112 8.600705 6.013971 8.412448 1.104264 2.642164 7.832440 9.903894 6.532643 9.729666 7.446971 10.415741 8.270355 3.784155 5.669252 6.050354 3.746266 4.204579 5.205563 3.718779 5.087168 5.564141 8.066582 0.000000 6.593252 4.895707 2.131891 7.522710 2.780809 4.187682 2.746723 3.320980 4.758484 6.229508 5.607286 7.011802 4.335316 7.063045 1.103356 3.403029 6.057117 8.361291 4.867259 8.396127 5.726312 8.980953 6.636915 2.173351 4.420744 4.914615 3.087513 3.770036 3.883632 2.855671 4.219876 4.043374 6.846441 1.780683 0.000000 7.898409 5.699107 2.175282 8.242254 3.563871 4.697801 2.792891 4.525059 5.631264 7.062644 6.713257 8.065330 4.891742 7.665718 1.120916 2.816652 7.134348 9.398901 5.422707 9.053370 6.560819 9.844322 7.409664 3.169247 4.528562 5.373027 2.576548 3.748377 5.279415 4.212113 5.206412 4.234142 7.210209 1.800314 1.800388 0.000000 8.808397 6.355365 2.122405 11.326031 4.031757 4.976806 2.681153 4.276614 7.096816 7.241749 8.272775 8.387775 7.002544 7.304739 3.399948 1.104595 9.215305 9.413240 8.072152 8.443790 9.133115 9.435748 10.303597 4.669456 5.106301 4.834087 3.211105 2.302190 5.380248 4.000230 4.086913 6.301758 6.675096 3.639390 4.230085 3.832139 0.000000 9.358066 7.146101 2.120510 11.094072 4.631631 5.888838 3.403491 4.859846 7.597531 8.223560 8.676323 9.265466 7.314656 8.534369 2.669891 1.104714 9.414313 10.416753 8.147791 9.755631 9.177770 10.637142 10.183206 4.900728 6.010063 6.022054 3.840956 3.571454 5.889332 4.244048 5.005219 6.670740 7.997912 2.384638 3.644728 3.150251 1.786777 0.000000 9.223196 6.616280 2.180860 10.701115 4.308082 5.230739 2.805394 5.043593 7.086355 7.717807 8.339591 8.923149 6.632311 7.878187 2.799661 1.120377 9.086189 10.074155 7.525430 9.150084 8.727719 10.176942 9.765749 4.619272 5.040709 5.391805 2.740313 2.948113 6.093566 4.784821 5.172869 5.792659 7.180056 3.076724 3.835451 2.709510 1.800730 1.798123 0.000000 2.925892 4.636381 8.293470 3.558339 6.180992 5.907507 7.603345 6.398290 3.456104 4.989865 2.167260 4.386246 3.917413 6.319149 7.920616 9.742612 1.094163 5.329348 3.444882 7.018116 2.185776 6.603450 2.711341 5.526535 6.277298 6.707239 7.702287 8.301356 5.564723 6.922131 7.198833 5.010150 6.976577 8.682898 6.921681 8.102008 10.153524 10.320698 10.088846 0.000000 2.924744 4.645710 9.276814 8.709221 6.820130 5.913905 8.209586 6.480545 5.008475 3.451461 4.389654 2.167304 6.365956 3.915479 9.757345 10.481679 5.331730 1.095054 7.062999 3.436331 6.632092 2.183910 7.722370 7.044125 6.603341 5.827070 8.599893 8.227669 5.622484 7.400361 6.474202 7.040502 5.008238 10.623366 9.046066 10.195223 10.324486 11.252141 11.000628 5.290061 0.000000 5.738254 4.649181 6.380720 3.553190 5.052298 4.970883 5.762872 6.173780 3.453431 5.815067 3.911063 6.307298 2.169500 6.798476 5.660656 7.572080 3.443271 7.593038 1.094277 8.020795 2.179828 8.378818 2.707886 4.153346 4.623114 6.054079 5.284378 6.696105 6.042221 6.552748 7.079081 2.480383 6.783064 6.508683 4.992324 5.250826 8.254409 8.195615 7.474394 4.350875 8.128736 0.000000 5.740097 4.658745 8.432451 10.825685 6.340843 5.003324 7.084307 6.419148 5.799854 3.448405 6.274985 3.905589 6.808902 2.169540 9.368209 9.168860 7.541831 3.434433 8.007110 1.095261 8.343782 2.178931 9.687592 7.059457 5.314355 4.303910 7.275401 6.620478 6.228599 7.491814 5.913460 6.828352 2.481772 10.337629 9.108434 9.626553 8.707425 10.146006 9.457069 8.074157 4.348090 8.833889 0.000000 4.988272 5.385125 9.769906 10.605601 7.439254 6.263988 8.539643 7.208595 6.207136 3.950778 6.099430 3.435899 7.465673 3.446211 10.539932 10.732639 7.226388 2.178483 8.428989 2.183683 8.336896 1.094476 9.550800 7.962090 6.804765 5.796510 8.867382 8.257524 6.643665 8.234244 6.857530 7.838702 4.340229 11.462272 10.048943 10.919785 10.360506 11.613175 11.168726 7.422360 2.517592 9.407826 2.520600 0.000000 C19H21N3S 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 0 302.2883999999998 AuxInfo=1/0/N:8,15,16,20,22,14,18,19,13,17,23,7,6,5,21,10,9,12,11,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.3,16.3,17.3,18.3,19.3,20.1/rA:44SNNN1CCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s5;s2;s2;s1s9;s1s10;s9;s10;s3;s3;s11;s12;s13;s14;s17s19;s18s20;s4s21;s5;s6;s6;s7;s7;s8;s8;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2347313 0.1874893 0.1158731 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= 17020 NPrTT= 85623 LenC2= 14667 LenP2D= 45488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.62D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 266 266 267 267 267 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1297.21416115841 -1297.26014565418 -0.045984495770 -1297.46382296721 -0.203677313023 -1296.70197434168 0.761848625522 -1297.51300418184 -0.811029840160 -1297.59218959823 -0.079185416387 -1297.59534143158 -0.003151833347 -1297.59561666759 -0.000275236017 -1297.59570337778 -0.000086710189 -1297.59571718543 -0.000013807646 -1297.59572633861 -0.000009153185 -1297.59572727060 -0.000000931990 -1297.59572701426 0.000000256346 -1297.59572739621 -0.000000381952 -1297.59572742594 -0.000000029728 -1297.59572742831 -0.000000002372 -1297.59572742870 -0.000000000391 -1297.59572742878 -0.000000000074 -1297.59572742875 0.000000000030 -1297.59572743 19 1.291801133810e+03 -6.967156700669e+03 2.411012239746e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944366. 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= 39340 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= 1.67D-14 1.00D-09 XBig12= 9.50D+02 1.65D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.66D+02 2.89D+00. 132 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.25D+00 1.41D-01. 132 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 7.73D-04 1.96D-03. 86 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.49D-07 4.99D-05. 11 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.56D-11 4.18D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.70D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 628 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.132 4.619 359.827 -31.739 8.418 164.916 409.766 -11.239 701.471 -103.569 26.699 324.097 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5203.400S Tue Aug 8 13:40:06 2017 -88.11020 -14.05378 -14.01190 -13.99673 -9.97749 -9.96970 -9.95733 -9.95286 -9.95087 -9.95059 -9.94554 -9.93523 -9.93390 -9.92948 -9.92935 -9.92287 -9.92229 -9.92036 -9.91721 -9.91645 -9.91559 -9.91470 -9.87852 -7.71162 -5.73468 -5.73016 -5.72054 -0.90365 -0.84331 -0.83445 -0.80566 -0.79628 -0.75166 -0.73332 -0.71818 -0.69980 -0.68418 -0.65250 -0.64261 -0.63660 -0.62631 -0.60115 -0.57234 -0.56465 -0.54441 -0.54086 -0.51718 -0.50452 -0.48935 -0.47291 -0.44894 -0.43891 -0.43657 -0.43036 -0.42453 -0.41542 -0.40879 -0.40330 -0.39869 -0.39484 -0.38497 -0.37585 -0.36972 -0.36048 -0.35429 -0.35359 -0.35098 -0.33728 -0.33501 -0.32990 -0.32730 -0.32661 -0.32327 -0.31028 -0.30465 -0.29820 -0.29775 -0.29350 -0.29167 -0.27681 -0.27248 -0.24797 -0.24099 -0.21468 -0.17951 -0.16706 -0.08089 -0.06171 -0.05329 -0.04299 -0.01439 -0.00691 0.01827 0.02902 0.05943 0.06573 0.07623 0.08322 0.08714 0.09061 0.09574 0.09962 0.10286 0.10517 0.10636 0.11889 0.12287 0.12331 0.12904 0.13735 0.13881 0.14348 0.14859 0.14934 0.15793 0.16436 0.17447 0.17745 0.17914 0.18281 0.18441 0.19303 0.19899 0.20482 0.21004 0.21488 0.22282 0.22542 0.22611 0.23683 0.24334 0.25008 0.25192 0.25980 0.26046 0.26515 0.27066 0.27434 0.27780 0.28362 0.29265 0.29956 0.30815 0.31263 0.31592 0.31936 0.32463 0.32539 0.33239 0.33674 0.34075 0.34476 0.34769 0.35906 0.36040 0.36069 0.36830 0.37085 0.37399 0.37785 0.38327 0.38746 0.39793 0.40095 0.40555 0.41181 0.41565 0.42610 0.43399 0.43642 0.44022 0.44185 0.45068 0.45798 0.46274 0.47020 0.47424 0.47951 0.49105 0.50235 0.50402 0.51283 0.53101 0.53907 0.55713 0.56424 0.57213 0.59076 0.59798 0.60966 0.61303 0.62522 0.62684 0.63271 0.64886 0.65953 0.66641 0.67328 0.70564 0.71626 0.73364 0.74898 0.75896 0.77520 0.79877 0.82010 0.82748 0.83755 0.85319 0.86216 0.87483 0.89927 0.91473 0.91880 0.93994 0.94554 0.95905 0.97157 0.97311 0.98402 0.99207 0.99549 1.00037 1.01020 1.03422 1.04672 1.05028 1.05988 1.07933 1.08943 1.11375 1.12189 1.12682 1.13380 1.14854 1.15368 1.17389 1.17894 1.19523 1.23328 1.24026 1.24626 1.29226 1.30209 1.31227 1.33232 1.34801 1.35252 1.39896 1.45651 1.46871 1.52311 1.58241 5.12105 5.15100 5.24865 7.50032 22.25775 22.32087 22.48710 22.51220 22.54075 22.54373 22.55693 22.56644 22.58844 22.61441 22.62101 22.64799 22.65021 22.66247 22.67255 22.68744 22.71724 22.76529 22.77249 31.48779 31.52939 31.56261 191.76881 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 N N N C C C 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 H 0.238991 -0.270922 -0.087174 -0.029449 -0.044097 -0.454816 -0.366698 -0.711627 0.508898 0.500792 -0.362046 -0.353593 -0.311687 -0.331337 -0.629457 -0.614641 -0.430687 -0.263076 -0.408772 -0.236878 0.409781 -0.250319 -0.264826 0.242736 0.210240 0.225878 0.174928 0.207498 0.231659 0.248069 0.191200 0.257902 0.241997 0.224070 0.234574 0.187263 0.226216 0.224230 0.187213 0.273626 0.250459 0.257301 0.230818 0.235762 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 S N N N C C C C C C C C C C C C C C C C C C C 0.238991 -0.270922 -0.087174 -0.029449 0.198639 -0.018699 0.015728 -0.040698 0.508898 0.500792 -0.362046 -0.353593 -0.053784 -0.089341 0.016450 0.023018 -0.157061 -0.012618 -0.151470 -0.006060 0.409781 -0.014557 -0.264826 0.00000 1.52677644e+00 -2.24800318e+00 -8.34612510e-01 2.44132268e+02 4.61945168e+00 3.59827286e+02 -3.17388104e+01 8.41796065e+00 1.64916181e+02 -10.2876 -4.0546 0.0004 0.0013 0.0017 4.4989 23.9674 32.6208 35.7941 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 23.8154 32.4347 35.7061 45.1986 62.5342 92.0686 106.5816 112.9182 128.1540 145.7916 159.7117 190.1524 199.3233 205.1839 222.9444 235.3236 250.3613 280.1813 307.2334 309.4445 328.3207 347.6447 366.7209 382.4578 410.2761 417.9024 430.8568 437.6276 450.3889 471.4178 490.0914 505.2170 533.1128 541.7105 570.8166 595.9252 629.3437 653.8012 678.4442 697.2740 722.7870 733.4252 754.4953 811.9005 826.7711 830.3819 837.2412 850.5578 867.8721 899.8804 915.6591 930.4642 935.4874 944.3623 954.8595 974.8403 1023.9858 1028.8663 1033.8600 1041.9772 1043.1483 1086.5602 1091.3395 1103.0868 1119.2563 1132.1788 1142.5338 1150.9651 1162.5812 1175.5401 1190.9283 1201.6190 1239.0325 1250.4001 1262.6580 1267.0132 1285.2698 1285.6192 1296.4115 1328.9946 1350.9486 1354.6233 1370.0028 1372.5986 1378.3339 1388.5223 1414.4591 1419.1249 1429.6203 1441.4951 1460.7525 1461.9823 1462.6391 1467.9816 1472.9610 1477.4505 1480.1276 1484.4255 1486.9218 1491.2726 1541.9827 1578.0138 1586.6726 1614.1105 2170.6345 2792.4311 2844.2400 2859.3910 2940.4264 2976.5697 2985.6992 3005.3945 3019.7305 3030.6008 3067.4317 3072.8945 3078.5803 3086.1348 3097.8982 3134.7802 3144.2798 3152.0039 3157.5970 3160.0287 3172.2674 3173.6296 3.2235 3.7995 4.9346 6.3197 3.5140 2.7797 5.8184 4.7485 4.1853 3.7821 4.7733 4.0207 2.8988 1.1889 1.1852 1.1229 4.8373 5.3175 6.1511 2.9525 2.8169 7.8294 1.9818 5.3046 3.2706 6.6960 2.4119 3.2790 2.6452 5.5214 5.1078 4.5856 4.7348 4.0321 5.3443 5.1099 4.5370 5.8651 7.2909 5.3430 4.4510 3.5276 1.3684 4.8201 1.4599 4.4077 2.6271 1.4413 3.1930 1.4528 1.3636 1.4300 1.8851 1.7163 1.3565 1.3171 4.7304 3.9744 1.6646 2.1824 2.0880 1.3887 2.6033 1.7792 2.0171 1.5946 1.9028 1.8802 1.4184 1.0775 1.9893 2.6277 1.8627 2.2863 2.5492 1.3976 1.4865 1.6856 1.3048 2.1617 1.8253 1.7256 1.3645 2.6398 2.6874 1.3016 4.9122 1.1429 2.3492 1.1523 1.1315 1.9295 1.1599 1.0592 1.0762 1.0643 1.0808 1.1667 1.4523 1.4656 6.7568 6.5657 6.6121 6.8971 12.6262 1.0699 1.0573 1.0572 1.0696 1.0387 1.0822 1.0853 1.0720 1.0715 1.0937 1.0950 1.1009 1.1005 1.0995 1.0852 1.0899 1.0880 1.0939 1.0929 1.1007 1.0966 0.0011 0.0024 0.0037 0.0076 0.0081 0.0139 0.0389 0.0357 0.0405 0.0474 0.0717 0.0857 0.0679 0.0295 0.0347 0.0366 0.1786 0.2459 0.3421 0.1666 0.1789 0.5575 0.1570 0.4572 0.3244 0.6890 0.2638 0.3700 0.3161 0.7230 0.7228 0.6896 0.7928 0.6971 1.0260 1.0692 1.0588 1.4771 1.9773 1.5305 1.3700 1.1180 0.4590 1.8720 0.5880 1.7907 1.0850 0.6144 1.4169 0.6931 0.6736 0.7294 0.9720 0.9018 0.7287 0.7375 2.9224 2.4788 1.0483 1.3960 1.3387 0.9660 1.8268 1.2755 1.4888 1.2043 1.4635 1.4675 1.1295 0.8773 1.6623 2.2354 1.6849 2.1061 2.3946 1.3219 1.4468 1.6414 1.2920 2.2495 1.9628 1.8656 1.5089 2.9303 3.0080 1.4785 5.7903 1.3561 2.8288 1.4107 1.4226 2.4298 1.4620 1.3449 1.3757 1.3689 1.3951 1.5147 1.8918 1.9204 9.4656 9.6328 9.8076 10.5873 35.0508 4.9152 5.0395 5.0930 5.4489 5.4222 5.6839 5.7759 5.7596 5.7985 6.0634 6.0919 6.1477 6.1757 6.2167 6.2833 6.3486 6.3685 6.4261 6.4301 6.5262 6.5076 0.6121 0.4133 0.0902 0.0616 1.6522 0.0792 2.3895 2.6931 0.8660 0.8332 0.9779 0.3215 2.0553 2.4769 0.7606 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