Gaussian 09 GINC-KIMIK2020 CBGUSER 000288879 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:21,8,19,20,6,7,17,18,13,14,11,12,4,5,16,15,9,10,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:41OO1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s2s3;s9;s9;s11;s12;s13s14;s15;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10018.inp" -scrdir="/scratch/" chk=000288879.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 000288879 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 10 36 10 4 5 9 10 6 22 23 7 24 25 8 26 27 8 28 29 30 31 11 12 13 32 14 33 15 34 15 35 16 17 18 19 37 20 38 21 39 21 40 41 1.3768 0.9946 1.2099 1.5503 1.5453 1.5259 1.5356 1.5327 1.1074 1.1087 1.5338 1.1098 1.108 1.5331 1.1066 1.1094 1.5334 1.1083 1.1065 1.1062 1.1069 1.4068 1.4006 1.3937 1.0934 1.3976 1.0902 1.4047 1.0899 1.4018 1.0896 1.4794 1.404 1.404 1.3972 1.0888 1.3972 1.0889 1.3987 1.0888 1.3987 1.0888 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 9 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 8 8 28 6 6 6 7 7 30 3 3 11 1 1 2 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 36 5 9 10 9 10 10 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 11 12 12 2 3 3 13 32 32 14 33 33 15 34 34 15 35 35 14 16 16 17 18 18 19 37 37 20 38 38 21 39 39 21 40 40 20 41 41 112.3222 109.9773 108.503 108.5454 113.3795 109.2808 107.0139 112.3409 108.5344 109.8241 110.1392 109.5327 106.2846 112.0439 109.5271 109.2361 109.7203 109.4298 106.7387 111.6905 109.5434 109.6317 110.0572 110.0577 105.6832 111.4876 109.7859 109.525 110.0826 110.065 105.733 111.0051 109.9484 109.878 109.9831 109.8856 106.0201 119.1903 121.9062 118.881 118.7166 111.822 129.4458 120.6937 120.1133 119.1931 120.5926 120.6139 118.7932 120.2087 119.9522 119.8379 120.3427 119.7997 119.8564 119.2786 120.3189 120.4025 120.1335 120.1161 119.7504 119.9741 119.9002 120.1246 119.9749 119.8896 120.1339 120.2001 119.8389 119.9609 120.1994 119.8392 119.9614 119.9007 120.0488 120.0505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 D116 D117 D118 D119 D120 36 36 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 5 5 10 10 4 4 5 5 9 9 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 3 3 12 12 3 3 11 11 9 9 32 32 9 9 33 33 11 11 34 34 12 12 35 35 13 13 14 14 15 15 18 18 15 15 17 17 16 16 37 37 16 16 38 38 17 17 39 39 18 18 40 40 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 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 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 2 3 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 11 12 11 12 11 12 1 2 1 2 1 2 8 26 27 8 26 27 8 26 27 8 28 29 8 28 29 8 28 29 7 30 31 7 30 31 7 30 31 6 30 31 6 30 31 6 30 31 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 14 16 14 16 13 16 13 16 17 18 17 18 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 41 -0.8099 177.8835 53.7673 -68.2644 175.935 178.3012 56.2696 -59.531 -65.7401 172.2283 56.4277 -54.2923 -176.2885 67.1341 -175.9626 62.0412 -54.5363 64.7657 -57.2305 -173.8079 71.0163 -107.2426 -166.4924 15.2486 -45.9295 135.8115 155.2211 -26.2627 35.2787 -146.2052 -87.8611 90.655 -54.7821 -176.9802 67.4781 66.3332 -55.8649 -171.4066 -177.115 60.6868 -54.8549 55.976 -66.286 178.0357 177.8617 55.5996 -60.0786 -65.3389 172.3991 56.7209 54.902 176.8262 -66.8516 176.8047 -61.2712 55.0511 -67.1134 54.8108 171.133 -55.4805 -177.3844 66.2686 66.6105 -55.2934 -171.6404 -177.2281 60.868 -55.479 -178.8151 1.2155 -0.5031 179.5276 178.8885 -0.9073 0.6243 -179.1715 0.0861 -179.5106 -179.9442 0.459 -0.3308 -179.9421 179.4686 -0.1426 0.215 -179.8487 179.8123 -0.2514 -0.0941 179.9697 179.517 -0.4193 -57.0755 122.9111 122.8601 -57.1533 -179.9104 -0.2905 0.1029 179.7228 -179.9191 -0.3884 0.0675 179.5983 -0.1738 179.8287 -179.7928 0.2096 -0.168 179.7856 -179.6976 0.256 0.0737 -179.8995 -179.9288 0.098 0.0977 -179.9291 -179.8559 0.1173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11869 LenP2D= 38005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.59D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00412 0.00491 0.00560 0.00694 0.00754 0.01397 0.01723 0.01735 0.01826 0.01996 0.02008 0.02046 0.02066 0.02074 0.02086 0.02086 0.02089 0.02093 0.02103 0.02106 0.02106 0.02112 0.02113 0.02118 0.02121 0.02223 0.03521 0.03817 0.04077 0.04276 0.04661 0.04756 0.04876 0.04901 0.05431 0.05662 0.06261 0.06759 0.07025 0.08011 0.08073 0.08179 0.08190 0.08250 0.08354 0.08848 0.12046 0.12133 0.13130 0.15155 0.15797 0.15894 0.15991 0.15993 0.15994 0.15999 0.16000 0.16000 0.16040 0.16146 0.16845 0.20977 0.21909 0.22001 0.22008 0.22879 0.23194 0.24026 0.24714 0.25002 0.25007 0.25073 0.26697 0.26967 0.27658 0.27905 0.28527 0.28831 0.29299 0.29668 0.32543 0.32609 0.32678 0.32750 0.32830 0.32888 0.32940 0.32964 0.32976 0.33013 0.33313 0.34414 0.34821 0.34853 0.34897 0.34944 0.34947 0.34961 0.35016 0.35142 0.35552 0.41376 0.41603 0.41660 0.42123 0.44941 0.45189 0.45314 0.45415 0.45824 0.45895 0.46242 0.47546 0.48651 0.49812 0.87406 RFO step: Lambda=-8.95055666D-07. 1 2 3 0.00226465 0.00000300 0.00000000 0.00000163 0.00000035 0.00000035 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 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 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.65008 1.88193 2.36697 2.95651 2.93958 2.93666 2.91205 2.92313 2.09403 2.08612 2.92190 2.08602 2.09537 2.92113 2.09197 2.09314 2.92193 2.09521 2.09184 2.09191 2.09731 2.68519 2.67663 2.65951 2.07165 2.66549 2.06602 2.68774 2.07067 2.68339 2.07092 2.81816 2.68868 2.68897 2.66653 2.07086 2.66634 2.07093 2.67261 2.07080 2.67273 2.07087 2.07036 1.89582 1.90424 1.91225 1.90180 1.97144 1.93617 1.83617 1.97120 1.86913 1.91436 1.91729 1.91565 1.87323 1.96291 1.92220 1.88096 1.92169 1.89256 1.88103 1.95110 1.90351 1.90626 1.92476 1.91545 1.86044 1.94547 1.91317 1.90542 1.91407 1.92564 1.85802 1.93401 1.92370 1.90873 1.92543 1.90527 1.86529 2.08705 2.14097 2.05507 2.10897 1.96616 2.20693 2.11519 2.08902 2.07867 2.11217 2.10034 2.07066 2.11630 2.07942 2.08691 2.11961 2.07746 2.08575 2.04798 2.11804 2.11716 2.11167 2.11167 2.05984 2.11231 2.08600 2.08444 2.11242 2.08594 2.08435 2.09953 2.08929 2.09432 2.09941 2.08931 2.09441 2.08287 2.10022 2.10010 -0.03181 3.06203 0.93647 -1.17646 3.07926 3.10302 0.99009 -1.03738 -1.17985 2.99041 0.96294 -0.95363 -3.10413 1.13144 -3.08487 1.04781 -0.99981 1.14164 -1.00887 -3.05648 1.04209 -2.08514 -3.11435 0.04161 -0.99995 2.15600 2.75825 -0.43433 0.66153 -2.53105 -1.47578 1.61483 -0.95244 -3.08549 1.17075 1.13293 -1.00012 -3.02707 -3.09450 1.05563 -0.97132 0.99049 -1.13196 3.12224 3.14128 1.01883 -1.01016 -1.08782 3.07292 1.04393 0.94630 3.08263 -1.15481 3.06713 -1.07972 0.96602 -1.17158 0.96476 3.01050 -0.96478 -3.10011 1.13839 1.15715 -0.97818 -3.02287 -3.08482 1.06303 -0.98166 -3.12291 0.04541 0.00503 -3.10984 3.11690 -0.01898 -0.01058 3.13672 0.00295 -3.10262 3.11797 0.01240 0.00837 -3.10398 -3.13884 0.03199 -0.00534 3.14069 3.10009 -0.03707 -0.00025 3.13691 3.11197 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0.00002 -0.00073 -0.00010 0.00033 0.00040 0.00084 -0.00004 -0.00047 0.00071 0.00028 0.00008 0.00012 0.00054 0.00058 0.00009 0.00050 0.00005 0.00046 -0.00002 0.00042 0.00002 0.00046 -0.00008 0.00003 -0.00049 -0.00038 -0.00007 0.00004 -0.00050 -0.00040 0.00003 0.00003 -0.00007 -0.00008 0.00005 0.00005 -0.00006 -0.00006 2.65011 1.88196 2.36666 2.95681 2.93949 2.93663 2.91277 2.92331 2.09407 2.08616 2.92170 2.08614 2.09535 2.92111 2.09196 2.09322 2.92157 2.09524 2.09193 2.09191 2.09748 2.68540 2.67690 2.65955 2.07168 2.66557 2.06609 2.68774 2.07085 2.68332 2.07110 2.81777 2.68861 2.68888 2.66664 2.07107 2.66644 2.07114 2.67281 2.07091 2.67293 2.07096 2.07042 1.89615 1.90500 1.91239 1.90188 1.97090 1.93670 1.83516 1.97168 1.86868 1.91493 1.91674 1.91584 1.87293 1.96350 1.92266 1.88021 1.92119 1.89277 1.88099 1.95105 1.90346 1.90645 1.92484 1.91558 1.86014 1.94561 1.91305 1.90525 1.91438 1.92535 1.85814 1.93373 1.92382 1.90887 1.92509 1.90560 1.86534 2.08723 2.14090 2.05498 2.10966 1.96609 2.20648 2.11518 2.08911 2.07858 2.11224 2.10057 2.07036 2.11627 2.07944 2.08694 2.11950 2.07751 2.08583 2.04815 2.11800 2.11702 2.11165 2.11155 2.05999 2.11226 2.08603 2.08446 2.11238 2.08595 2.08440 2.09953 2.08910 2.09451 2.09942 2.08912 2.09459 2.08279 2.10026 2.10014 -0.03415 3.06353 0.93390 -1.17834 3.07769 3.10037 0.98813 -1.03904 -1.18358 2.98736 0.96020 -0.95106 -3.10168 1.13413 -3.08266 1.04991 -0.99747 1.14513 -1.00549 -3.05287 1.04381 -2.08396 -3.11193 0.04348 -0.99786 2.15755 2.75522 -0.43321 0.65718 -2.53125 -1.47915 1.61561 -0.95160 -3.08467 1.17184 1.13314 -0.99993 -3.02661 -3.09487 1.05524 -0.97143 0.98975 -1.13311 3.12111 3.14119 1.01833 -1.01064 -1.08812 3.07221 1.04324 0.94728 3.08307 -1.15415 3.06806 -1.07933 0.96663 -1.17089 0.96490 3.01087 -0.96582 -3.10088 1.13755 1.15626 -0.97880 -3.02355 -3.08555 1.06258 -0.98217 -3.12311 0.04534 0.00534 -3.10940 3.11697 -0.01859 -0.01104 3.13658 0.00291 -3.10317 3.11781 0.01173 0.00870 -3.10440 -3.13882 0.03126 -0.00544 3.14103 3.10049 -0.03623 -0.00028 3.13644 3.11268 -0.03378 -0.57258 2.56887 2.57408 -0.56765 3.14082 -0.03257 -0.00064 3.10916 3.13996 -0.03461 -0.00177 3.10685 0.00226 3.13360 -3.10757 0.02377 0.00257 3.13312 -3.10608 0.02447 -0.00146 3.14066 -3.13277 0.00935 -0.00092 3.14014 -3.13144 0.00963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000036 0.008238 0.002265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.985666e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 10 36 10 4 5 9 10 6 22 23 7 24 25 8 26 27 8 28 29 30 31 11 12 13 32 14 33 15 34 15 35 16 17 18 19 37 20 38 21 39 21 40 41 1.4024 0.9959 1.2525 1.5645 1.5556 1.554 1.541 1.5469 1.1081 1.1039 1.5462 1.1039 1.1088 1.5458 1.107 1.1076 1.5462 1.1087 1.107 1.107 1.1098 1.4209 1.4164 1.4074 1.0963 1.4105 1.0933 1.4223 1.0958 1.42 1.0959 1.4913 1.4228 1.4229 1.4111 1.0959 1.411 1.0959 1.4143 1.0958 1.4143 1.0959 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 4 4 4 5 5 9 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 8 8 28 6 6 6 7 7 30 3 3 11 1 1 2 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 36 5 9 10 9 10 10 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 11 12 12 2 3 3 13 32 32 14 33 33 15 34 34 15 35 35 14 16 16 17 18 18 19 37 37 20 38 38 21 39 39 21 40 40 20 41 41 108.6225 109.105 109.5641 108.9652 112.9551 110.9346 105.2046 112.9412 107.0931 109.6848 109.8525 109.7587 107.3283 112.4663 110.1339 107.7713 110.1046 108.4356 107.7753 111.7896 109.0633 109.2205 110.2808 109.7473 106.5954 111.467 109.6165 109.1725 109.668 110.3308 106.4565 110.8108 110.22 109.3623 110.3189 109.1638 106.873 119.5793 122.6688 117.747 120.8353 112.6524 126.4479 121.1915 119.6923 119.0988 121.0185 120.3406 118.6401 121.2548 119.1421 119.5712 121.4447 119.0299 119.5045 117.3407 121.3546 121.3042 120.9899 120.99 118.0201 121.0262 119.5189 119.4294 121.0327 119.5153 119.4246 120.2941 119.7073 119.9959 120.2871 119.7088 120.001 119.3395 120.3335 120.327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 D112 D113 D114 D115 D116 D117 D118 D119 36 36 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 5 5 10 10 4 4 5 5 9 9 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 3 3 12 12 3 3 11 11 9 9 32 32 9 9 33 33 11 11 34 34 12 12 35 35 13 13 14 14 15 15 18 18 15 15 17 17 16 16 37 37 16 16 38 38 17 17 39 39 18 18 40 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 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 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 2 3 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 11 12 11 12 11 12 1 2 1 2 1 2 8 26 27 8 26 27 8 26 27 8 28 29 8 28 29 8 28 29 7 30 31 7 30 31 7 30 31 6 30 31 6 30 31 6 30 31 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 14 16 14 16 13 16 13 16 17 18 17 18 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 -1.8226 175.4412 53.656 -67.4061 176.4284 177.7899 56.7278 -59.4377 -67.6003 171.3376 55.1721 -54.6387 -177.8537 64.8267 -176.7501 60.0349 -57.2847 65.4113 -57.8037 -175.1233 59.7076 -119.4696 -178.439 2.3838 -57.2932 123.5297 158.0358 -24.8851 37.9026 -145.0184 -84.5562 92.5229 -54.5706 -176.7854 67.0789 64.9121 -57.3027 -173.4384 -177.3019 60.4833 -55.6524 56.7507 -64.8568 178.891 179.9821 58.3746 -57.8777 -62.3273 176.0652 59.813 54.2189 176.6218 -66.1657 175.7334 -61.8637 55.3489 -67.1265 55.2765 172.489 -55.2778 -177.6232 65.2247 66.2997 -56.0456 -173.1977 -176.7474 60.9073 -56.2448 -178.9294 2.602 0.288 -178.1807 178.5851 -1.0875 -0.6064 179.7211 0.169 -177.7672 178.6466 0.7103 0.4797 -177.8449 -179.8422 1.8332 -0.3058 179.9486 177.6218 -2.1239 -0.0141 179.7317 178.3027 -1.9515 -32.8111 147.1785 147.4533 -32.5571 179.9504 -1.8947 -0.0395 178.1154 179.9073 -2.0066 -0.1028 177.9833 0.134 179.5404 -178.0226 1.3839 0.1514 179.5124 -177.9363 1.4246 -0.0855 179.9451 -179.4902 0.5404 -0.0556 179.9138 -179.4147 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 AuxInfo=1/0/N:21,8,19,20,6,7,17,18,13,14,11,12,4,5,16,15,9,10,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:41OO1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s2s3;s9;s9;s11;s12;s13s14;s15;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.227130 0.000000 2.413607 2.486512 0.000000 3.695860 2.897529 1.550311 0.000000 2.694226 3.631409 1.545270 2.535401 0.000000 4.079179 3.269993 2.561069 1.532700 2.960607 0.000000 3.189558 3.921241 2.553320 2.958328 1.533787 2.527305 0.000000 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11.053231 11.408008 2.494570 2.511727 5.027978 4.151267 0.000000 3.858231 2.708948 2.890161 2.178925 3.417638 1.107642 2.846457 2.184803 4.301873 2.817426 4.779668 5.469096 6.175779 6.724306 7.058411 8.518126 9.111479 9.522193 10.521155 10.879056 11.338455 3.095190 2.483326 4.262579 4.056762 1.775610 0.000000 2.809605 3.560289 2.862854 3.394637 2.184291 2.838844 1.108737 2.184967 4.311783 2.799659 5.356308 4.971249 6.667076 6.364621 7.132111 8.607464 9.557316 9.267351 10.930729 10.677913 11.446293 4.072244 4.214465 2.512001 3.088376 3.855563 2.692265 0.000000 4.065018 5.052697 3.526466 3.978503 2.177226 3.508652 1.106955 2.192143 4.763399 4.099834 6.043031 5.005174 7.227158 6.386844 7.406987 8.833222 9.862531 9.368766 11.196292 10.763087 11.612033 4.208525 5.021424 2.501100 2.490594 4.354144 3.857699 1.774828 0.000000 5.050601 4.880358 4.034090 3.519082 3.516473 2.190384 2.192018 1.106993 5.509135 4.471536 6.437001 6.233814 7.772175 7.605540 8.317807 9.788114 10.546995 10.619134 11.941339 12.004709 12.619406 3.861688 4.349912 4.354783 3.814117 2.546739 2.496863 2.502879 2.543120 0.000000 5.157085 5.097967 3.445797 2.851989 2.835109 2.181477 2.179270 1.109850 4.638837 4.462884 5.665045 5.136259 6.860150 6.429856 7.221694 8.632914 9.385388 9.443910 10.743647 10.794072 11.394268 2.692085 3.853832 3.830176 2.624407 2.493315 3.095571 3.094846 2.496975 1.780563 0.000000 3.845404 2.659416 2.760572 2.952482 4.281498 4.271555 5.268878 5.376410 2.182686 2.785441 1.096273 3.427382 2.164041 3.901226 3.449443 4.703477 5.083682 5.889058 6.455777 7.108291 7.358442 3.432401 2.303998 4.672731 4.667489 4.796075 4.308133 5.338644 6.272846 6.292485 5.749741 0.000000 3.965183 5.043094 2.831162 3.944774 2.538404 5.045506 4.042539 4.881758 2.183114 3.921470 3.429710 1.093292 3.902683 2.159429 3.445352 4.696583 5.887892 5.068734 7.104742 6.441065 7.348974 3.737612 4.591642 2.320989 2.202223 5.867705 5.595239 4.643918 4.354962 5.923505 4.780750 4.346329 0.000000 5.642515 4.984822 4.735693 5.093333 6.027941 6.564900 7.307318 7.537882 3.447309 4.952076 2.164084 3.904802 1.095753 3.426489 2.182157 2.758011 2.777531 4.065439 4.070099 5.039141 5.048719 5.182553 4.532509 6.191717 6.154023 7.014639 6.742670 7.495476 8.183223 8.542587 7.708542 2.474124 4.997811 0.000000 5.741954 6.577315 4.771253 5.707450 4.939573 7.075208 6.472438 7.176807 3.443394 5.675007 3.900730 2.165809 3.426691 1.095884 2.179474 2.753525 4.063083 2.769778 5.035758 4.062941 5.043363 5.362265 6.008588 4.685171 4.561307 7.763361 7.618062 7.017598 6.819224 8.258778 6.992361 4.996843 2.466525 4.342116 0.000000 0.995872 2.366285 3.307981 4.467665 3.755200 4.796277 4.113200 5.104430 3.910109 1.962225 4.342381 4.709713 5.396612 5.700886 6.028048 7.331551 8.255326 7.918032 9.528296 9.238283 9.977800 5.384220 4.644073 3.424397 4.809166 5.821004 4.257808 3.404777 4.841196 5.641970 5.962662 4.212599 4.893192 5.976546 6.495212 0.000000 7.691861 7.165711 6.479234 6.682958 7.577497 8.206611 8.949007 9.086779 5.058979 7.019021 4.060838 5.032691 2.772013 4.058282 2.750073 2.182121 1.095853 3.435829 2.170616 3.914602 3.438475 6.432831 6.202213 7.758754 7.410403 8.511635 8.588290 9.329062 9.719021 10.142066 9.018978 4.550046 6.029434 2.291519 4.560489 8.130974 0.000000 6.955736 7.782006 6.508823 7.525430 6.880907 8.957384 8.419755 9.211551 5.055090 7.049631 5.026650 4.058475 4.058719 2.768545 2.750212 2.182253 3.435785 1.095889 3.914431 2.170503 3.438374 7.325622 7.610924 6.471251 6.693258 9.667641 9.346729 8.790553 8.815453 10.284542 9.145144 6.024355 4.529080 4.560355 2.281923 7.483229 4.347167 0.000000 9.904757 9.539112 8.871035 9.155225 9.868296 10.685957 11.302127 11.511847 7.386805 9.376550 6.463161 7.118786 5.094134 5.898087 4.708646 3.454819 2.173594 3.914743 1.095823 3.436669 2.179599 8.854236 8.694765 9.932100 9.642120 10.984304 11.074411 11.692813 12.005349 12.582577 11.391069 6.973181 8.020501 4.564992 6.039848 10.293591 2.492678 5.010248 0.000000 9.356101 10.021527 8.892593 9.783313 9.340045 11.269015 10.884077 11.603848 7.384087 9.407647 7.114442 6.461736 5.899661 5.090814 4.708741 3.454983 3.914939 2.173546 3.436720 1.095855 2.179734 9.513143 9.748760 8.961213 9.092467 11.896501 11.673305 11.268925 11.280225 12.691530 11.479591 8.020950 6.954730 6.042141 4.557166 9.806125 5.010451 2.492562 4.345774 0.000000 10.617019 10.769191 9.879276 10.473833 10.613992 12.017932 12.138991 12.609144 8.325931 10.389933 7.688386 7.689807 6.303036 6.300336 5.444726 3.953421 3.444117 3.443962 2.183021 2.183004 1.095585 10.162118 10.209747 10.443406 10.352314 12.474397 12.424205 12.536877 12.686654 13.707756 12.464442 8.411560 8.401628 6.056080 6.050753 11.020275 4.342992 4.342840 2.515455 2.515508 0.000000 0.8754352 0.1260769 0.1242506 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= 239 239 239 240 240 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11804 LenP2D= 37695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.59D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 238 238 239 239 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -884.902389624258 -884.978114380044 -0.075724755786 -885.213868558800 -0.235754178756 -884.274279163988 0.939589394812 -885.198390796326 -0.924111632338 -885.306898522523 -0.108507726197 -885.307399491371 -0.000500968848 -885.307621301963 -0.000221810592 -885.307645343374 -0.000024041412 -885.307550803480 0.000094539894 -885.307550493913 0.000000309568 -885.307551248398 -0.000000754486 -885.307551372855 -0.000000124457 -885.307551403248 -0.000000030393 -885.307551406283 -0.000000003035 -885.307551406503 -0.000000000220 -885.307551406554 -0.000000000051 -885.307551406562 -0.000000000008 -885.307551407 18 8.816341515716e+02 -5.229469620481e+03 1.878261584161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.08070410e-03 1.18294849e-01 5.25301324e-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 8 8 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 -0.000724240 -0.013429186 0.027019112 0.009251300 -0.006435948 -0.067854728 0.005183821 0.001227783 -0.000833269 -0.001776123 0.003169073 -0.009214760 -0.003696026 -0.003710275 0.008890100 0.005566886 0.002111132 -0.006854898 0.004080227 -0.001101819 0.005735278 0.007906649 0.002701749 0.000467675 0.005207926 -0.003653700 0.000131694 -0.006942912 0.009113362 0.044502960 0.003498710 -0.002075782 -0.008077767 0.002595747 0.003322145 0.008538959 -0.001468012 0.000456966 -0.006347644 -0.000624869 0.000415003 0.006115401 -0.010120536 -0.000085369 -0.000546070 0.010088917 -0.000162122 0.000271860 0.001061716 0.001155523 -0.006269801 0.000865798 -0.001234522 0.006245755 -0.004947421 0.004964353 -0.007988402 -0.005210310 -0.004847910 0.007908325 -0.010733765 0.000118821 -0.000105028 -0.000232362 -0.000368178 0.002010391 0.000013503 -0.000585072 0.002215730 0.000021357 0.003195372 -0.002033944 0.002420351 0.001363532 -0.002192675 -0.000436310 0.000788984 -0.000336791 -0.000615316 0.000187134 0.001226351 -0.000297024 0.000183164 -0.000948424 -0.000277797 0.000157637 0.000834482 0.001075007 -0.000088567 -0.000159311 -0.001990206 0.001153792 0.000713323 0.001364896 -0.001031177 -0.000949260 0.000741899 -0.000279471 0.001839309 -0.002563982 -0.001503343 -0.002569665 -0.002805926 0.001747261 0.002672919 -0.000984820 0.002984623 -0.004002297 0.003025863 0.002384883 -0.002744282 0.002916467 -0.002412826 0.002782708 -0.002515803 0.002576562 -0.003352336 -0.002637689 -0.002524995 0.003310780 -0.005285592 0.000051408 -0.000051761 0.067854728 0.008718538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -885.319494853199 -885.319669045932 -0.000174192733 -885.319667314114 0.000001731818 -885.319620145396 0.000047168718 -885.319617483712 0.000002661684 -885.319620796997 -0.000003313285 -885.319620793508 0.000000003489 -885.319620821462 -0.000000027954 -885.319620824828 -0.000000003366 -885.319620824948 -0.000000000121 -885.319620824991 -0.000000000043 -885.319620825 11 8.807318482604e+02 -5.191328444144e+03 1.859692275513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 -18.810837 -18.767207 -10.035912 -9.936241 -9.920995 -9.918479 -9.917729 -9.907883 -9.907781 -9.907186 -9.906797 -9.906451 -9.906105 -9.906016 -9.905968 -9.904263 -9.895983 -9.894157 -9.890789 -9.888507 -9.887038 -1.017790 -0.935865 -0.793701 -0.778225 -0.758369 -0.713754 -0.685723 -0.680912 -0.673971 -0.667894 -0.644079 -0.599098 -0.568996 -0.564934 -0.547701 -0.533898 -0.527395 -0.515294 -0.495701 -0.477983 -0.450638 -0.434525 -0.425394 -0.420695 -0.414372 -0.401095 -0.394072 -0.392887 -0.388530 -0.383851 -0.378491 -0.374789 -0.369361 -0.355257 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40 H 1S 2S 41 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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0.25456 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 O O 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 -0.410775 -0.239367 0.152827 -0.458631 -0.468907 -0.423191 -0.434724 -0.390078 0.430955 0.097161 -0.377704 -0.423742 -0.436966 -0.421041 0.360400 0.335484 -0.395852 -0.396503 -0.237400 -0.237845 -0.242293 0.212973 0.230858 0.234944 0.193942 0.198163 0.226597 0.215623 0.198030 0.203955 0.188924 0.255876 0.250284 0.238307 0.236269 0.376480 0.238706 0.238056 0.225449 0.225216 0.229543 0.00000 -5.19909368e-02 1.30023850e-01 5.52995495e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1321 0.3305 1.4056 1.4499 -112.6245 -122.8582 -120.8081 0.5688 5.2504 -3.4740 6.1391 -4.0946 -2.0445 0.5688 5.2504 -3.4740 -95.2521 -46.5260 20.4992 28.1618 -3.7059 19.6513 -46.7890 8.6894 3.7850 7.0531 -9399.3127 -655.7887 -976.8666 -73.4415 39.8098 -146.1920 -2.0045 30.7548 -27.9896 -1852.8791 -1828.5799 -322.4491 -109.0040 4.3183 22.7258 0 -885.3196208 9.076E-9 8.164E-5 4.5642762,-3.0442337,-1.5200425,0.4228663,3.9035749,-2.5828568 C01 [X(C19H20O2)] -0.0519909 0.1300239 0.5529955 @ 0.000081262 0.000105566 0.000076473 0.000085145 0.000150889 0.000141643 0.000128244 0.000368834 0.000221903 -0.000003565 -0.000097824 -0.000158515 -0.000025322 -0.000106013 -0.000034205 0.000057507 0.000035278 0.000041150 0.000033717 -0.000012847 -0.000064393 -0.000026256 -0.000002871 0.000072599 0.000109100 -0.000062388 -0.000088482 -0.000368968 -0.000409434 -0.000281152 -0.000038474 0.000007572 -0.000026195 0.000016325 -0.000026713 0.000025190 0.000008849 -0.000026395 0.000033026 -0.000036110 0.000028483 -0.000023174 0.000005904 0.000016877 0.000009914 -0.000023042 -0.000009426 0.000001279 0.000030059 0.000004623 0.000048199 0.000040775 0.000001701 -0.000061260 -0.000017646 0.000000831 -0.000003816 -0.000017921 0.000002992 -0.000006503 -0.000022620 0.000004083 -0.000010505 -0.000005567 0.000002980 0.000027742 0.000015947 0.000050425 -0.000000056 0.000071602 -0.000026493 0.000050843 -0.000075038 -0.000001003 -0.000035444 0.000007036 -0.000010049 0.000010387 0.000015672 0.000008912 -0.000020010 -0.000023926 -0.000012708 0.000007331 0.000014111 0.000032288 0.000019500 -0.000009493 -0.000032386 0.000024220 -0.000017664 0.000049736 0.000022941 -0.000006780 -0.000027064 -0.000005479 -0.000017623 0.000017579 0.000038760 -0.000031783 0.000017693 -0.000050145 -0.000034810 -0.000006605 0.000045354 0.000001616 -0.000048848 -0.000017504 0.000045312 0.000008893 -0.000053356 0.000042824 -0.000006501 0.000044673 0.000009252 0.000030242 -0.000039299 0.000003421 -0.000024734 0.000023955 -0.000021074 0.000003826 -0.000007591 260.20209999999986 AuxInfo=1/0/N:21,8,19,20,6,7,17,18,13,14,11,12,4,5,16,15,9,10,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:41OO1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s2s3;s9;s9;s11;s12;s13s14;s15;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000288879 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:21,8,19,20,6,7,17,18,13,14,11,12,4,5,16,15,9,10,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:41OO1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s2s3;s9;s9;s11;s12;s13s14;s15;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10653.inp" -scrdir="/scratch/" chk=000288879-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 000288879 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000406 0.000079 0.039277 0.009745 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.473904e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1565.5846887398 250 584 250 75 75 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 41 41 41 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 0 260.20209999999986 AuxInfo=1/0/N:21,8,19,20,6,7,17,18,13,14,11,12,4,5,16,15,9,10,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:41OO1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s2s3;s9;s9;s11;s12;s13s14;s15;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310018 0.000000 2.450686 2.497377 0.000000 3.757877 2.881615 1.564520 0.000000 2.787777 3.687217 1.555561 2.541770 0.000000 4.194895 3.299148 2.593666 1.546853 2.978619 0.000000 3.327633 4.001552 2.578522 2.974858 1.546204 2.545315 0.000000 4.392111 4.271798 3.032151 2.560744 2.555661 1.545798 1.546216 0.000000 3.122329 3.263054 1.554012 2.547736 2.592357 3.945446 3.968401 4.453320 0.000000 1.402364 1.252545 1.540988 2.527730 2.550959 3.112965 3.110567 3.717321 2.458801 0.000000 3.808132 3.274869 2.571780 3.096316 3.912712 4.564072 5.145707 5.426478 1.420943 2.970836 0.000000 3.861541 4.571883 2.607188 3.661150 2.935585 4.983226 4.475244 5.154751 1.416414 3.606237 2.428859 0.000000 4.922894 4.566416 3.877864 4.400965 5.055222 5.911739 6.408082 6.731225 2.463955 4.287087 1.407353 2.809692 0.000000 4.968472 5.572459 3.902204 4.814097 4.344776 6.240871 5.885120 6.514594 2.460661 4.752021 2.805274 1.410517 2.427846 0.000000 5.449581 5.603309 4.434670 5.149055 5.263220 6.668247 6.753680 7.232063 2.881207 5.061498 2.465897 2.468942 1.422288 1.419990 0.000000 6.822120 6.976114 5.925920 6.588051 6.713818 8.120981 8.220959 8.696511 4.372511 6.501767 3.835301 3.837605 2.540514 2.537900 1.491305 0.000000 7.802749 7.589565 6.761327 7.175132 7.718809 8.719751 9.170783 9.466722 5.249852 7.307251 4.424766 4.959179 3.042641 3.771745 2.536394 1.422787 0.000000 7.414959 7.932937 6.777302 7.625716 7.339960 9.121991 8.881846 9.528558 5.247792 7.331207 4.955070 4.424457 3.773430 3.039281 2.536532 1.422944 2.439524 0.000000 9.109497 8.949857 8.154719 8.580643 9.065745 10.125557 10.538580 10.856243 6.630343 8.678470 5.822800 6.239296 4.428587 4.957903 3.834405 2.466786 1.411066 2.818957 0.000000 8.779986 9.243708 8.167916 8.960835 8.744864 10.473931 10.287623 10.909771 6.628657 8.699116 6.235906 5.822604 4.959955 4.425358 3.834481 2.466914 2.819127 1.410965 2.441474 0.000000 9.552524 9.705259 8.783703 9.391328 9.528759 10.933925 11.050680 11.522056 7.230345 9.306948 6.608758 6.610299 5.232247 5.229513 4.349141 2.857836 2.450445 2.450323 1.414287 1.414345 0.000000 4.583430 3.934959 2.166744 1.108115 2.800541 2.187438 3.384302 2.848290 2.715742 3.466212 3.334815 3.516769 4.435071 4.570923 4.986717 6.359738 6.916058 7.389353 8.290878 8.689275 9.095471 0.000000 4.099207 2.636947 2.197707 1.103926 3.503017 2.183106 3.973923 3.512557 2.777113 2.722840 2.777981 4.065858 4.045387 5.016440 5.041285 6.411596 6.817615 7.575734 8.215277 8.854915 9.144012 1.781930 0.000000 2.463400 4.022990 2.195550 3.508934 1.103874 3.991410 2.186931 3.512266 2.846063 2.781527 4.187008 2.875680 5.189973 4.207062 5.231198 6.621732 7.759552 7.064808 9.054009 8.465529 9.373390 3.804360 4.356611 0.000000 3.824498 4.574544 2.168449 2.785970 1.108824 3.346615 2.169009 2.799312 2.789213 3.491554 4.146844 2.777484 5.132279 4.105963 5.147648 6.534481 7.528481 7.132562 8.841853 8.506319 9.282916 2.586674 3.798838 1.787558 0.000000 5.262476 4.096055 3.538703 2.176426 3.972530 1.107022 3.507898 2.191185 4.720798 4.102582 5.172880 5.756743 6.452253 6.928118 7.261128 8.660781 9.122765 9.742914 10.510682 11.053231 11.408008 2.494570 2.511727 5.027978 4.151267 0.000000 3.858231 2.708948 2.890162 2.178925 3.417638 1.107642 2.846457 2.184803 4.301873 2.817426 4.779667 5.469096 6.175779 6.724306 7.058411 8.518126 9.111479 9.522193 10.521155 10.879056 11.338455 3.095190 2.483326 4.262580 4.056763 1.775610 0.000000 2.809605 3.560289 2.862854 3.394637 2.184291 2.838844 1.108737 2.184966 4.311783 2.799659 5.356308 4.971249 6.667076 6.364621 7.132111 8.607464 9.557316 9.267351 10.930730 10.677913 11.446293 4.072244 4.214464 2.512001 3.088376 3.855563 2.692265 0.000000 4.065018 5.052697 3.526466 3.978502 2.177225 3.508651 1.106955 2.192142 4.763399 4.099833 6.043031 5.005173 7.227158 6.386843 7.406987 8.833222 9.862531 9.368766 11.196292 10.763087 11.612033 4.208525 5.021423 2.501100 2.490594 4.354144 3.857698 1.774829 0.000000 5.050600 4.880358 4.034090 3.519082 3.516473 2.190384 2.192018 1.106993 5.509135 4.471535 6.437000 6.233814 7.772174 7.605540 8.317807 9.788114 10.546995 10.619134 11.941339 12.004709 12.619405 3.861688 4.349911 4.354783 3.814117 2.546739 2.496863 2.502879 2.543120 0.000000 5.157085 5.097967 3.445797 2.851989 2.835109 2.181476 2.179270 1.109850 4.638837 4.462883 5.665045 5.136259 6.860149 6.429855 7.221693 8.632914 9.385389 9.443910 10.743648 10.794072 11.394268 2.692086 3.853832 3.830176 2.624407 2.493315 3.095570 3.094846 2.496974 1.780563 0.000000 3.845404 2.659415 2.760572 2.952482 4.281498 4.271556 5.268878 5.376411 2.182687 2.785442 1.096272 3.427383 2.164041 3.901226 3.449443 4.703477 5.083682 5.889058 6.455778 7.108291 7.358442 3.432401 2.303998 4.672732 4.667489 4.796076 4.308133 5.338644 6.272846 6.292485 5.749742 0.000000 3.965183 5.043094 2.831161 3.944774 2.538404 5.045506 4.042538 4.881758 2.183114 3.921469 3.429710 1.093292 3.902683 2.159429 3.445352 4.696583 5.887893 5.068734 7.104743 6.441065 7.348974 3.737611 4.591642 2.320989 2.202222 5.867705 5.595238 4.643918 4.354962 5.923505 4.780750 4.346329 0.000000 5.642516 4.984822 4.735693 5.093333 6.027941 6.564901 7.307318 7.537882 3.447309 4.952077 2.164084 3.904802 1.095753 3.426489 2.182156 2.758011 2.777531 4.065438 4.070099 5.039141 5.048719 5.182553 4.532509 6.191717 6.154023 7.014639 6.742670 7.495476 8.183223 8.542587 7.708542 2.474124 4.997810 0.000000 5.741954 6.577315 4.771252 5.707450 4.939574 7.075208 6.472438 7.176807 3.443393 5.675007 3.900730 2.165809 3.426691 1.095883 2.179474 2.753524 4.063083 2.769778 5.035758 4.062941 5.043362 5.362265 6.008587 4.685171 4.561307 7.763361 7.618062 7.017598 6.819224 8.258778 6.992362 4.996843 2.466526 4.342115 0.000000 0.995872 2.366285 3.307981 4.467665 3.755200 4.796277 4.113200 5.104430 3.910109 1.962225 4.342380 4.709714 5.396612 5.700886 6.028048 7.331551 8.255326 7.918031 9.528296 9.238283 9.977800 5.384221 4.644072 3.424397 4.809165 5.821004 4.257809 3.404777 4.841196 5.641969 5.962662 4.212600 4.893192 5.976546 6.495212 0.000000 7.691861 7.165710 6.479234 6.682958 7.577496 8.206611 8.949006 9.086779 5.058979 7.019021 4.060838 5.032691 2.772013 4.058283 2.750073 2.182121 1.095854 3.435829 2.170617 3.914602 3.438475 6.432830 6.202213 7.758755 7.410403 8.511634 8.588289 9.329062 9.719021 10.142065 9.018978 4.550045 6.029434 2.291518 4.560488 8.130973 0.000000 6.955736 7.782006 6.508822 7.525430 6.880907 8.957385 8.419755 9.211551 5.055090 7.049631 5.026650 4.058474 4.058719 2.768544 2.750212 2.182252 3.435785 1.095889 3.914431 2.170503 3.438373 7.325622 7.610924 6.471251 6.693258 9.667641 9.346728 8.790553 8.815452 10.284542 9.145144 6.024355 4.529080 4.560354 2.281923 7.483228 4.347167 0.000000 9.904757 9.539112 8.871035 9.155225 9.868296 10.685957 11.302127 11.511848 7.386805 9.376550 6.463162 7.118786 5.094135 5.898088 4.708646 3.454820 2.173594 3.914743 1.095823 3.436668 2.179599 8.854236 8.694766 9.932100 9.642120 10.984305 11.074412 11.692814 12.005349 12.582577 11.391070 6.973181 8.020501 4.564992 6.039848 10.293591 2.492679 5.010248 0.000000 9.356101 10.021526 8.892592 9.783313 9.340045 11.269015 10.884076 11.603848 7.384086 9.407647 7.114442 6.461736 5.899661 5.090814 4.708741 3.454983 3.914939 2.173545 3.436719 1.095855 2.179733 9.513142 9.748760 8.961213 9.092466 11.896500 11.673304 11.268925 11.280224 12.691530 11.479591 8.020950 6.954730 6.042140 4.557165 9.806125 5.010451 2.492561 4.345773 0.000000 10.617019 10.769190 9.879276 10.473833 10.613991 12.017932 12.138991 12.609144 8.325930 10.389933 7.688386 7.689807 6.303036 6.300336 5.444726 3.953421 3.444116 3.443962 2.183020 2.183004 1.095585 10.162117 10.209746 10.443406 10.352313 12.474397 12.424205 12.536877 12.686654 13.707756 12.464442 8.411560 8.401628 6.056079 6.050753 11.020275 4.342992 4.342840 2.515454 2.515509 0.000000 C19H20O2 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 0 260.20209999999986 AuxInfo=1/0/N:21,8,19,20,6,7,17,18,13,14,11,12,4,5,16,15,9,10,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:41OO1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s2s3;s9;s9;s11;s12;s13s14;s15;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8754352 0.1260769 0.1242506 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= 13861 NPrTT= 70626 LenC2= 11804 LenP2D= 37695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.59D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 238 239 239 239 239 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -884.927862373294 -884.964137681341 -0.036275308047 -885.183581429703 -0.219443748362 -884.166147733109 1.017433696594 -885.212581767344 -1.046434034235 -885.318257388454 -0.105675621110 -885.319266201735 -0.001008813281 -885.319529568037 -0.000263366302 -885.319554598849 -0.000025030813 -885.319557494970 -0.000002896121 -885.319622191339 -0.000064696369 -885.319622233097 -0.000000041758 -885.319622511397 -0.000000278300 -885.319622660360 -0.000000148963 -885.319622696318 -0.000000035959 -885.319622697887 -0.000000001569 -885.319622698123 -0.000000000236 -885.319622698141 -0.000000000018 -885.319622698 18 8.807318241508e+02 -5.191328447502e+03 1.859692311913e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129618. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 5.95D+02 1.76D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.16D+02 2.36D+00. 123 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 4.71D-01 6.91D-02. 123 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.62D-04 9.86D-04. 76 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 5.68D-08 2.40D-05. 8 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 6.45D-12 1.66D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.85D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.65D-15 Solved reduced A of dimension 578 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.771 -1.312 187.806 1.099 10.490 133.616 510.368 -9.802 412.425 9.580 26.802 222.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3764.500S 2018-04-14T02:26:55.000+02:00 -18.81084 -18.76721 -10.03592 -9.93624 -9.92099 -9.91847 -9.91773 -9.90788 -9.90778 -9.90718 -9.90679 -9.90645 -9.90610 -9.90601 -9.90597 -9.90426 -9.89599 -9.89416 -9.89080 -9.88851 -9.88704 -1.01779 -0.93587 -0.79370 -0.77822 -0.75837 -0.71375 -0.68572 -0.68091 -0.67397 -0.66789 -0.64408 -0.59910 -0.56899 -0.56493 -0.54770 -0.53390 -0.52739 -0.51529 -0.49570 -0.47798 -0.45064 -0.43453 -0.42539 -0.42070 -0.41437 -0.40110 -0.39407 -0.39289 -0.38853 -0.38385 -0.37849 -0.37479 -0.36936 -0.35526 -0.35246 -0.34028 -0.33210 -0.32804 -0.32288 -0.31988 -0.31256 -0.30823 -0.30175 -0.29624 -0.29227 -0.27811 -0.27472 -0.26744 -0.26008 -0.24675 -0.23107 -0.22842 -0.22679 -0.20065 -0.06793 -0.05038 -0.04167 -0.03491 -0.00767 0.03543 0.07991 0.08454 0.08676 0.09696 0.10449 0.11069 0.11314 0.11695 0.12001 0.12706 0.13036 0.13190 0.13973 0.14339 0.14528 0.15654 0.16131 0.16612 0.17710 0.17740 0.18046 0.18788 0.19184 0.19514 0.20167 0.20516 0.20952 0.21198 0.21618 0.21811 0.22309 0.23180 0.23684 0.24397 0.25716 0.26002 0.26178 0.26909 0.27927 0.28808 0.29207 0.29513 0.30123 0.30931 0.31246 0.31646 0.32303 0.32951 0.33403 0.34141 0.34692 0.35968 0.36436 0.36783 0.37126 0.37419 0.37980 0.38603 0.38892 0.39104 0.39604 0.39866 0.40091 0.41303 0.41858 0.42813 0.42930 0.43763 0.44231 0.44540 0.45726 0.46133 0.46695 0.47956 0.47995 0.48405 0.49435 0.50052 0.50573 0.52004 0.53250 0.54254 0.54919 0.56199 0.57436 0.58871 0.59853 0.61053 0.61892 0.62755 0.63005 0.63701 0.64206 0.65063 0.66268 0.67634 0.70585 0.71100 0.73833 0.75760 0.77961 0.79417 0.81137 0.81877 0.83923 0.85069 0.86755 0.88365 0.88886 0.90663 0.92262 0.92479 0.93284 0.94405 0.96643 0.99060 0.99598 1.00086 1.01298 1.02953 1.05127 1.05778 1.06302 1.08766 1.11216 1.11549 1.12623 1.13807 1.15448 1.17165 1.17851 1.18197 1.20357 1.22101 1.22542 1.25878 1.28575 1.29915 1.31547 1.31618 1.38954 1.41276 1.44539 1.47021 1.48348 1.52947 1.66253 1.78592 22.29153 22.42332 22.48042 22.52409 22.55446 22.55857 22.58052 22.60958 22.61886 22.63251 22.66151 22.67858 22.68250 22.69353 22.71341 22.74651 22.74962 22.77342 22.80817 41.47248 41.57355 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 O O 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 -0.410738 -0.239365 0.152819 -0.458668 -0.468998 -0.423097 -0.434696 -0.390101 0.430946 0.097083 -0.377657 -0.423685 -0.436947 -0.421047 0.360396 0.335493 -0.395850 -0.396488 -0.237409 -0.237863 -0.242270 0.212970 0.230849 0.234981 0.193954 0.198154 0.226570 0.215637 0.198040 0.203953 0.188926 0.255859 0.250259 0.238299 0.236260 0.376480 0.238699 0.238042 0.225455 0.225224 0.229528 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 O O C C C C C C C C C C C C C C C C C C C -0.034258 -0.239365 0.152819 -0.014849 -0.040063 0.001628 -0.021018 0.002778 0.430946 0.097083 -0.121798 -0.173426 -0.198648 -0.184787 0.360396 0.335493 -0.157152 -0.158446 -0.011954 -0.012638 -0.012742 0.00000 -5.09765641e-02 5.58857209e-01 -1.02772047e-01 3.28770792e+02 -1.31175275e+00 1.87806252e+02 1.09856878e+00 1.04897674e+01 1.33616116e+02 -0.0007 -0.0006 -0.0001 5.0935 6.5431 12.2581 33.1674 36.2176 60.0174 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1545 36.1042 60.0137 75.6673 78.9293 99.8070 120.8705 146.3807 176.9020 193.6793 212.1409 272.4739 292.8460 314.8682 347.1932 368.0280 382.4429 403.2786 406.4150 410.5437 441.2781 487.0261 495.3705 515.3048 526.7448 556.9841 588.5572 614.3769 624.9280 638.3940 664.6217 701.1463 702.2326 739.9674 749.4649 771.6914 789.1033 808.2146 834.0483 841.6290 849.7010 850.9639 897.5768 913.0670 920.9976 928.8746 930.9754 962.3536 973.8665 974.6006 988.7487 993.6787 995.6829 1004.9156 1022.5145 1035.8153 1043.1729 1062.6429 1080.5222 1085.0180 1103.7737 1129.8630 1144.1168 1159.5447 1173.3380 1184.0455 1193.3581 1212.2965 1214.1701 1248.2813 1266.3760 1278.6140 1292.3200 1302.5894 1306.5419 1317.6368 1324.9787 1337.5586 1341.4977 1344.4226 1355.5669 1359.8807 1374.5559 1412.2120 1437.4525 1451.7373 1463.2765 1469.1866 1472.7196 1477.2091 1479.1420 1514.3852 1563.1987 1588.1663 1613.1402 1618.0764 1636.0331 2966.5507 2975.9628 2981.5861 2984.8215 2991.8175 3030.3601 3035.6834 3046.6708 3063.3430 3068.8996 3122.4302 3124.2638 3127.6112 3132.4676 3140.9208 3146.9855 3149.5198 3164.9293 3168.3500 3507.9594 4.1803 4.7811 10.2289 3.8734 4.2879 4.4358 5.1343 3.5273 3.2985 4.5163 5.1206 2.4567 2.2360 5.4596 4.4029 4.0126 2.2650 3.0632 3.2947 2.9182 3.7206 3.2039 2.6782 3.2982 2.2332 2.4084 2.0063 6.3658 2.5162 6.8490 3.6361 3.8170 1.8219 3.1837 5.1021 2.0411 1.4726 2.0313 2.1265 1.6867 1.4111 1.2816 2.2144 2.0619 1.4967 2.1409 1.6475 1.4115 1.4423 1.4091 4.7831 1.3141 6.0868 3.1979 2.6628 2.4367 1.9383 1.9059 1.4483 1.6117 1.6763 1.4401 1.6399 2.2965 1.0527 2.9412 1.1417 1.7883 1.2341 1.3911 1.3902 1.2226 2.8584 2.0022 1.4534 1.3433 1.3292 1.3826 1.4975 1.4660 2.5517 1.5386 7.1469 3.6355 2.3760 1.0925 1.1020 1.0828 1.1107 1.9343 1.1052 2.6738 6.0138 6.4026 6.0306 6.2881 8.5528 1.0628 1.0634 1.0636 1.0616 1.0647 1.0957 1.1005 1.1011 1.0984 1.0996 1.0845 1.0871 1.0875 1.0885 1.0920 1.0958 1.0960 1.1015 1.0939 1.0639 0.0027 0.0037 0.0217 0.0131 0.0157 0.0260 0.0442 0.0445 0.0608 0.0998 0.1358 0.1075 0.1130 0.3189 0.3127 0.3202 0.1952 0.2935 0.3206 0.2898 0.4269 0.4478 0.3872 0.5160 0.3651 0.4402 0.4095 1.4157 0.5790 1.6446 0.9463 1.1056 0.5293 1.0271 1.6885 0.7161 0.5402 0.7817 0.8716 0.7039 0.6003 0.5468 1.0511 1.0128 0.7480 1.0883 0.8413 0.7702 0.8059 0.7886 2.7551 0.7645 3.5554 1.9027 1.6403 1.5404 1.2428 1.2680 0.9962 1.1179 1.2033 1.0831 1.2648 1.8192 0.8539 2.4295 0.9579 1.5485 1.0719 1.2772 1.3135 1.1776 2.8127 2.0016 1.4618 1.3740 1.3749 1.4574 1.5878 1.5612 2.7626 1.6764 7.9560 4.2719 2.8925 1.3566 1.3903 1.3771 1.4194 2.4869 1.4247 3.6129 8.6582 9.5148 9.2461 9.6999 13.4878 5.5108 5.5488 5.5711 5.5724 5.6149 5.9281 5.9749 6.0218 6.0729 6.1016 6.2297 6.2521 6.2674 6.2927 6.3474 6.3939 6.4057 6.5005 6.4696 7.7135 0.0077 0.2310 1.4420 0.0854 0.0727 0.1637 0.1136 0.1765 0.3146 0.1338 0.0346 1.9317 0.5991 1.1782 0.6918 0.9844 2.4562 0.6404 0.4357 0.0920 0.5479 5.3804 7.4104 21.6981 7.9880 21.6878 72.7097 0.4624 35.8046 0.9977 46.2456 35.9457 42.0458 22.0316 7.8321 57.0160 0.2866 2.3024 15.7227 9.3490 12.7787 2.4482 11.8786 15.2675 2.4618 2.1258 7.0131 3.0490 0.2025 1.7479 0.2060 0.0547 15.3647 16.0050 25.0082 185.2475 8.4441 16.6643 6.8584 9.4184 1.5969 5.7699 4.0633 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