Gaussian 09 GINC-KIMIK2024 CBGUSER 000282697 EM64L-G09RevD.01 26-Mar-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 392.2305999999997 0 1 AuxInfo=1/0/N:28,29,30,18,19,17,21,20,24,25,27,11,12,9,10,16,14,22,23,13,15,26,7,8,4,5,6,3,2,1/E:(1,2)(7,8)(18,19)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:48OOOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s7s9s11;s1;s8s10s12;s2s14;s11s14;s11;s16s18;s12;s12;s4s21;s5s20;s3s9;s3s10;s6s22s23;s1s2;s4;s5;s6;s17;s18;s19;s20;s21;s24;s25;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17456.inp" -scrdir="/scratch/" chk=000282697.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 000282697 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 16 16 16 16 16 16 16 16 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 12 14 14 16 17 18 18 19 20 20 21 21 22 23 24 25 27 27 28 28 28 29 29 29 30 30 30 14 27 16 27 24 25 22 28 23 29 26 30 13 15 10 13 24 15 25 13 17 18 15 20 21 16 17 19 31 19 32 33 23 34 22 35 26 26 36 37 38 39 40 41 42 43 44 45 46 47 48 1.39 1.463 1.382 1.4714 1.3963 1.3924 1.3749 1.4501 1.3816 1.4528 1.3713 1.4519 1.2169 1.216 1.4492 1.4855 1.3734 1.4839 1.3765 1.4895 1.4232 1.3962 1.4941 1.395 1.4029 1.4302 1.3728 1.3781 1.091 1.4127 1.0935 1.0866 1.4038 1.0892 1.3952 1.0897 1.4262 1.4129 1.0699 1.0714 1.0978 1.0985 1.0941 1.098 1.0935 1.0962 1.0929 1.0991 1.0934 1.096 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 14 16 24 22 23 26 10 10 13 9 9 15 13 13 17 15 15 20 7 7 9 1 1 16 8 8 10 2 2 14 11 11 14 11 11 19 16 16 18 12 12 23 12 12 22 4 4 21 5 5 20 3 3 9 3 3 10 6 6 22 1 1 1 2 2 38 4 4 4 40 40 41 5 5 5 43 43 44 6 6 6 46 46 47 1 2 3 4 5 6 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 27 27 25 28 29 30 13 24 24 15 25 25 17 18 18 20 21 21 9 11 11 16 17 17 10 12 12 14 19 19 14 31 31 19 32 32 18 33 33 23 34 34 22 35 35 21 26 26 20 26 26 9 36 36 10 37 37 22 23 23 2 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 106.03 106.1557 106.1676 117.0381 116.9458 117.3673 127.9559 106.6623 125.3544 129.3957 106.3065 124.2909 116.4342 121.8484 121.7174 121.454 117.4897 121.0541 119.8443 122.0165 118.1374 109.8889 128.0252 122.0858 119.5853 121.8472 118.5674 109.9054 128.0189 122.0756 116.0553 120.9069 123.0378 121.9161 120.0842 117.9996 116.14 122.2927 121.5665 119.6725 120.3743 119.9492 119.2975 119.239 121.4616 125.9961 113.0263 120.9725 123.6912 115.6164 120.6885 110.3291 113.747 135.9233 110.5279 114.0484 135.4235 113.1239 128.5716 118.2802 107.9844 107.9826 108.117 107.6653 107.6717 117.1118 110.5281 101.3503 110.4326 110.908 111.9938 111.154 101.6455 109.7908 110.9387 111.1654 111.0779 111.7904 110.3536 101.4141 109.975 111.8333 111.1408 111.7298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 14 14 14 27 27 16 16 16 25 25 24 24 28 28 22 22 22 29 29 23 23 23 30 30 26 26 26 13 13 24 24 10 10 24 24 10 10 13 13 9 9 25 25 9 9 15 15 17 17 18 18 13 13 18 18 13 13 17 17 20 20 21 21 15 15 21 21 15 15 20 20 1 1 17 17 1 1 16 16 2 2 14 14 11 11 32 32 12 12 34 34 12 12 35 35 4 4 21 21 5 5 20 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 14 14 27 27 27 16 16 27 27 27 24 24 25 25 22 22 28 28 28 23 23 29 29 29 26 26 30 30 30 10 10 10 10 13 13 13 13 24 24 24 24 15 15 15 15 25 25 25 25 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 23 23 23 23 22 22 22 22 26 26 26 26 26 26 26 26 16 17 2 38 39 14 19 1 38 39 9 36 10 37 21 26 40 41 42 20 26 43 44 45 22 23 46 47 48 15 25 15 25 7 11 7 11 3 36 3 36 8 12 8 12 3 37 3 37 7 9 7 9 14 31 14 31 19 32 19 32 8 10 8 10 23 34 23 34 22 35 22 35 2 19 2 19 11 31 11 31 18 33 18 33 16 33 16 33 5 26 5 26 4 26 4 26 6 23 6 23 6 22 6 22 1.6805 -178.435 -1.9294 -118.0841 114.303 -0.4374 179.6644 1.4592 117.8207 -115.0631 -0.3814 179.8505 -0.1638 179.9891 3.636 -177.1776 60.3309 177.9654 -64.158 18.981 -161.7317 169.4867 -72.7414 51.3212 -171.4706 10.3769 58.8655 177.5231 -64.1007 1.9591 -178.9815 -179.8794 -0.82 126.2954 -54.1789 -51.5449 127.9808 0.7455 -179.5597 178.9681 -1.3371 147.8971 -31.9974 -31.0102 149.0954 0.6073 -179.5916 179.7275 -0.4715 -17.5172 162.968 162.4737 -17.0411 -179.1753 0.7423 0.8338 -179.2486 179.2239 -0.6049 -0.7857 179.3855 149.7708 -30.3373 -29.6872 150.2047 178.3267 -2.4021 -2.2346 177.0366 -179.2307 1.2617 1.3091 -178.1986 -0.8056 179.0997 179.3018 -0.7929 -179.9442 0.1401 -0.0724 -179.9881 -179.2725 0.4175 0.8405 -179.4695 -0.0747 -179.7671 179.7576 0.0651 -179.1783 1.5689 1.5473 -177.7055 179.4126 0.2859 -1.0911 179.7822 1.4924 179.8522 -179.2754 -0.9155 -1.2568 -179.3274 178.0537 -0.0169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 288 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 48 48 48 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= 23436 NPrTT= 121962 LenC2= 20294 LenP2D= 62951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.84D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00224 0.00520 0.00725 0.00799 0.00955 0.01036 0.01309 0.01397 0.01600 0.01664 0.01716 0.01805 0.01820 0.01923 0.01934 0.01972 0.01985 0.02003 0.02018 0.02023 0.02042 0.02076 0.02102 0.02110 0.02155 0.02185 0.02192 0.02239 0.02263 0.02282 0.02461 0.03672 0.04125 0.04655 0.05060 0.05669 0.07383 0.09906 0.09926 0.10000 0.10073 0.10608 0.10630 0.10666 0.11510 0.11772 0.15108 0.15770 0.15853 0.15954 0.15981 0.15998 0.16000 0.16001 0.16010 0.16013 0.16021 0.16061 0.16110 0.16155 0.16231 0.16580 0.22470 0.22800 0.23285 0.23393 0.23506 0.23546 0.23864 0.24073 0.24418 0.24632 0.24793 0.24869 0.24973 0.24992 0.25010 0.25045 0.25117 0.25304 0.26524 0.27149 0.30443 0.31485 0.32472 0.33163 0.33357 0.33749 0.33834 0.33874 0.33902 0.33928 0.34011 0.34118 0.34133 0.34300 0.34352 0.34394 0.34431 0.34506 0.34704 0.34874 0.35014 0.35211 0.35445 0.35815 0.36969 0.37177 0.37539 0.37741 0.38079 0.38686 0.39113 0.39463 0.40342 0.41376 0.42181 0.42651 0.43682 0.43848 0.44376 0.44942 0.45389 0.46094 0.46420 0.47069 0.47320 0.47847 0.48185 0.49697 0.50117 0.50286 0.51193 0.55414 0.72948 0.81927 0.96722 RFO step: Lambda=-7.85394866D-09. 1 2 0.00084294 0.00000042 0.00000033 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 2.67847 2.80467 2.66057 2.82233 2.64962 2.64916 2.64060 2.77120 2.65326 2.78102 2.62274 2.79599 2.41092 2.41025 2.77404 2.82919 2.61951 2.83288 2.62056 2.81773 2.70571 2.68716 2.81324 2.67654 2.67843 2.67728 2.62211 2.64168 2.06473 2.67867 2.06661 2.06403 2.66592 2.06312 2.65886 2.06574 2.71275 2.70194 2.05107 2.05090 2.08163 2.08712 2.09165 2.07803 2.09268 2.07849 2.09176 2.09005 2.08986 2.07972 2.07900 1.84463 1.84292 1.86004 2.03947 2.04966 2.09473 2.27422 1.85786 2.15110 2.28347 1.85377 2.14589 2.04862 2.13024 2.10373 2.13150 2.05888 2.09252 2.08174 2.11453 2.08681 1.92260 2.23003 2.13044 2.07624 2.12197 2.08492 1.93058 2.22439 2.12811 2.04340 2.09199 2.14780 2.12271 2.08948 2.07089 2.03767 2.12029 2.12522 2.09946 2.09136 2.09159 2.09773 2.05362 2.13174 2.17073 2.00794 2.10435 2.15414 2.02651 2.10236 1.92529 2.03289 2.32454 1.92763 2.03459 2.32064 2.02498 2.18766 2.06855 1.87574 1.90622 1.90841 1.89850 1.89590 1.97642 1.94194 1.83053 1.94418 1.91799 1.91068 1.91722 1.82885 1.93448 1.94607 1.91147 1.92155 1.91948 1.92649 1.81742 1.93882 1.92187 1.91560 1.94193 0.07745 -3.08015 -0.11817 -2.17495 1.93669 -0.06984 3.08687 0.11558 2.17736 -1.94739 -0.00852 -3.12152 -0.00385 -3.12163 0.05373 -3.10714 1.03874 3.11157 -1.09853 0.06356 -3.09813 3.08931 -1.13355 1.01108 -2.48064 0.73002 0.86475 2.92692 -1.26429 -0.02769 3.12549 3.11149 -0.01851 2.33534 -0.82194 -0.80349 2.32242 0.01674 3.12324 -3.12705 -0.02055 2.46227 -0.69017 -0.69258 2.43817 0.01381 3.12630 -3.11734 -0.00485 -0.26313 2.89445 2.84151 -0.28410 3.12967 -0.01007 0.02444 -3.11530 -3.11449 0.01096 -0.01099 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-0.00008 -0.00008 -0.00018 -0.00011 -0.00021 -0.00001 -0.00010 0.00009 0.00003 -0.00001 -0.00006 -0.00003 -0.00013 0.00010 0.00000 0.00012 0.00012 -0.00003 -0.00003 -0.00009 -0.00011 0.00003 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00007 0.00009 0.00004 0.00004 0.00009 0.00010 0.00005 -0.00005 0.00004 -0.00005 -0.00005 0.00005 -0.00007 0.00003 2.67847 2.80467 2.66056 2.82231 2.64963 2.64911 2.64059 2.77121 2.65322 2.78103 2.62276 2.79601 2.41092 2.41025 2.77400 2.82918 2.61953 2.83288 2.62058 2.81775 2.70571 2.68715 2.81327 2.67654 2.67843 2.67729 2.62211 2.64167 2.06473 2.67868 2.06662 2.06403 2.66592 2.06312 2.65888 2.06574 2.71275 2.70194 2.05107 2.05090 2.08161 2.08714 2.09164 2.07803 2.09268 2.07849 2.09176 2.09005 2.08990 2.07971 2.07899 1.84459 1.84290 1.86004 2.03950 2.04968 2.09460 2.27429 1.85786 2.15103 2.28352 1.85376 2.14584 2.04862 2.13025 2.10372 2.13152 2.05887 2.09252 2.08174 2.11452 2.08681 1.92258 2.23005 2.13044 2.07626 2.12197 2.08491 1.93057 2.22441 2.12811 2.04341 2.09199 2.14778 2.12271 2.08949 2.07087 2.03767 2.12029 2.12522 2.09946 2.09137 2.09158 2.09773 2.05362 2.13174 2.17072 2.00796 2.10435 2.15414 2.02651 2.10236 1.92527 2.03289 2.32455 1.92764 2.03463 2.32060 2.02504 2.18759 2.06855 1.87570 1.90622 1.90841 1.89852 1.89589 1.97644 1.94195 1.83054 1.94417 1.91798 1.91068 1.91722 1.82885 1.93447 1.94609 1.91148 1.92155 1.91948 1.92639 1.81744 1.93886 1.92183 1.91563 1.94197 0.07799 -3.07973 -0.11902 -2.17579 1.93582 -0.07035 3.08647 0.11641 2.17818 -1.94654 -0.00853 -3.12156 -0.00386 -3.12170 0.05387 -3.10701 1.03864 3.11147 -1.09865 0.06366 -3.09804 3.08921 -1.13364 1.01098 -2.47952 0.73124 0.86550 2.92759 -1.26355 -0.02790 3.12541 3.11134 -0.01853 2.33556 -0.82173 -0.80333 2.32256 0.01676 3.12328 -3.12698 -0.02046 2.46251 -0.68984 -0.69250 2.43834 0.01382 3.12639 -3.11720 -0.00464 -0.26327 2.89433 2.84141 -0.28418 3.12974 -0.01000 0.02447 -3.11526 -3.11453 0.01092 -0.01100 3.11445 2.83265 -0.29791 -0.28341 2.86922 3.13414 -0.04992 -0.03347 3.06565 -3.12853 -0.00211 0.03801 -3.11876 -0.00465 3.12270 -3.13119 -0.00384 -3.14114 -0.00147 -0.01742 3.12225 -3.14071 -0.00343 0.01768 -3.12823 -0.01018 3.13574 -3.13580 0.01012 3.11167 -0.00897 0.01255 -3.10809 3.12108 -0.00022 -0.00463 -3.12593 0.04137 3.11876 -3.11871 -0.04132 -0.00542 -3.07627 3.11670 0.04585 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.006522 0.000843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.822619e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 12 14 14 16 17 18 18 19 20 20 21 21 22 23 24 25 27 27 28 28 28 29 29 29 30 30 30 14 27 16 27 24 25 22 28 23 29 26 30 13 15 10 13 24 15 25 13 17 18 15 20 21 16 17 19 31 19 32 33 23 34 22 35 26 26 36 37 38 39 40 41 42 43 44 45 46 47 48 1.4174 1.4842 1.4079 1.4935 1.4021 1.4019 1.3973 1.4665 1.404 1.4717 1.3879 1.4796 1.2758 1.2754 1.468 1.4971 1.3862 1.4991 1.3867 1.4911 1.4318 1.422 1.4887 1.4164 1.4174 1.4168 1.3876 1.3979 1.0926 1.4175 1.0936 1.0922 1.4107 1.0918 1.407 1.0931 1.4355 1.4298 1.0854 1.0853 1.1015 1.1045 1.1069 1.0996 1.1074 1.0999 1.1069 1.106 1.1059 1.1005 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 14 16 24 22 23 26 10 10 13 9 9 15 13 13 17 15 15 20 7 7 9 1 1 16 8 8 10 2 2 14 11 11 14 11 11 19 16 16 18 12 12 23 12 12 22 4 4 21 5 5 20 3 3 9 3 3 10 6 6 22 1 1 1 2 2 38 4 4 4 40 40 41 5 5 5 43 43 44 6 6 6 46 46 47 1 2 3 4 5 6 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 27 27 25 28 29 30 13 24 24 15 25 25 17 18 18 20 21 21 9 11 11 16 17 17 10 12 12 14 19 19 14 31 31 19 32 32 18 33 33 23 34 34 22 35 35 21 26 26 20 26 26 9 36 36 10 37 37 22 23 23 2 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 105.6893 105.5917 106.5722 116.8531 117.4371 120.019 130.3034 106.4477 123.2488 130.8331 106.213 122.9505 117.3774 122.0536 120.5347 122.1258 117.9653 119.8926 119.2749 121.1536 119.5652 110.157 127.7714 122.0652 118.96 121.5798 119.4571 110.6142 127.4481 121.932 117.0783 119.862 123.0596 121.6221 119.7185 118.6531 116.7497 121.4838 121.7661 120.2901 119.8263 119.8392 120.1909 117.6636 122.1396 124.3735 115.0468 120.5705 123.4232 116.1105 120.4562 110.3107 116.476 133.1864 110.4453 116.5733 132.9628 116.0228 125.3438 118.5194 107.4718 109.2183 109.344 108.7761 108.6269 113.2405 111.265 104.8819 111.3931 109.8926 109.4736 109.8487 104.7853 110.8378 111.5016 109.5194 110.0969 109.9779 110.3797 104.1304 111.0862 110.1149 109.7558 111.2642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 14 14 14 27 27 16 16 16 25 25 24 24 28 28 22 22 22 29 29 23 23 23 30 30 26 26 26 13 13 24 24 10 10 24 24 10 10 13 13 9 9 25 25 9 9 15 15 17 17 18 18 13 13 18 18 13 13 17 17 20 20 21 21 15 15 21 21 15 15 20 20 1 1 17 17 1 1 16 16 2 2 14 14 11 11 32 32 12 12 34 34 12 12 35 35 4 4 21 21 5 5 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 14 14 27 27 27 16 16 27 27 27 24 24 25 25 22 22 28 28 28 23 23 29 29 29 26 26 30 30 30 10 10 10 10 13 13 13 13 24 24 24 24 15 15 15 15 25 25 25 25 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 23 23 23 23 22 22 22 22 26 26 26 26 26 26 26 16 17 2 38 39 14 19 1 38 39 9 36 10 37 21 26 40 41 42 20 26 43 44 45 22 23 46 47 48 15 25 15 25 7 11 7 11 3 36 3 36 8 12 8 12 3 37 3 37 7 9 7 9 14 31 14 31 19 32 19 32 8 10 8 10 23 34 23 34 22 35 22 35 2 19 2 19 11 31 11 31 18 33 18 33 16 33 16 33 5 26 5 26 4 26 4 26 6 23 6 23 6 22 6 4.4373 -176.4793 -6.7709 -124.6156 110.9642 -4.0017 176.8645 6.6224 124.7535 -111.5774 -0.4881 -178.8502 -0.2209 -178.8565 3.0785 -178.0262 59.5155 178.2801 -62.9414 3.6415 -177.5098 177.0043 -64.9475 57.9306 -142.13 41.8272 49.5468 167.7004 -72.4387 -1.5866 179.0773 178.2754 -1.0608 133.805 -47.0937 -46.0367 133.0646 0.9592 178.9482 -179.1667 -1.1777 141.0777 -39.5436 -39.6819 139.6968 0.7911 179.1236 -178.6103 -0.2779 -15.0763 165.8398 162.8064 -16.2775 179.3167 -0.577 1.4002 -178.4935 -178.447 0.628 -0.6299 178.4451 162.2979 -17.0641 -16.2332 164.4049 179.5798 -2.8484 -1.9168 175.6551 -179.2564 -0.1231 2.1785 -178.6882 -0.2647 178.9249 -179.4097 -0.2201 -179.9811 -0.0911 -0.9965 178.8935 -179.9442 -0.1901 1.0111 -179.2348 -0.5818 179.6648 -179.6664 0.5802 178.2865 -0.5142 0.715 -178.0857 178.8226 -0.0149 -0.2708 -179.1084 2.3677 178.6944 -178.6913 -2.3646 -0.3075 -176.2602 178.5778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.2305999999997 AuxInfo=1/0/N:28,29,30,18,19,17,21,20,24,25,27,11,12,9,10,16,14,22,23,13,15,26,7,8,4,5,6,3,2,1/E:(1,2)(7,8)(18,19)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:48OOOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s7s9s11;s1;s8s10s12;s2s14;s11s14;s11;s16s18;s12;s12;s4s21;s5s20;s3s9;s3s10;s6s22s23;s1s2;s4;s5;s6;s17;s18;s19;s20;s21;s24;s25;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373701 0.000000 8.432602 8.433571 0.000000 4.688043 5.033690 8.435759 0.000000 5.772179 7.323421 6.851623 4.699781 0.000000 4.856038 6.216230 8.597431 2.502753 2.870537 0.000000 5.199324 6.290174 4.310851 6.496441 3.940563 5.791937 0.000000 7.053440 6.561827 4.247587 5.208886 6.002064 6.351643 5.444669 0.000000 6.224538 6.504124 2.273407 6.592364 5.067529 6.621127 2.342381 3.660961 0.000000 6.756294 6.746469 2.275467 6.181640 5.296600 6.560948 3.569697 2.337097 1.449226 0.000000 3.712179 4.124076 4.725815 5.240482 4.753393 5.422601 2.370992 4.390080 2.551933 3.279666 0.000000 5.483111 5.754290 4.786539 3.715707 3.709611 4.178199 3.946041 2.372329 3.194671 2.560135 3.207451 0.000000 4.954608 5.609937 3.707041 6.004284 4.341592 5.781588 1.216913 4.420939 1.485488 2.637257 1.489540 3.217517 0.000000 1.390002 2.302446 7.080264 4.548823 5.328877 4.886655 4.163482 5.868196 4.907434 5.438983 2.372055 4.446056 3.717820 0.000000 6.361442 6.228816 3.700624 4.944525 4.975369 5.668989 4.265330 1.215959 2.651742 1.483855 3.458225 1.494054 3.304974 5.145809 0.000000 2.308744 1.381960 7.087254 4.778054 6.383075 5.750001 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5.298018 4.228963 5.323862 4.927185 4.255524 2.414573 4.806827 4.136549 3.763497 4.494534 4.023954 4.610472 4.751561 2.805448 1.395186 0.000000 5.194723 6.387471 6.238701 3.637693 1.381614 2.508470 3.774415 4.761067 4.387775 4.378765 3.950145 2.419833 3.772803 4.584427 3.801873 5.426786 3.766719 4.894031 5.598044 1.403766 2.814085 2.437144 0.000000 7.382361 7.619806 1.396321 7.957250 6.095872 7.908386 3.037417 4.555919 1.373392 2.264476 3.699579 4.470765 2.540450 6.065467 3.717327 6.245129 4.949740 3.984292 5.378150 4.392541 5.717099 6.676391 5.585047 0.000000 8.069380 7.932195 1.392372 7.438055 6.401643 7.840622 4.520346 2.920306 2.261714 1.376536 4.494424 3.797327 3.710916 6.725539 2.529474 6.634737 5.811323 4.370945 5.597166 4.188307 4.983213 6.196595 5.585534 2.229603 0.000000 4.692010 5.798075 7.266134 2.336337 2.364941 1.371254 4.801801 5.045235 5.340645 5.199610 4.372296 2.815651 4.640860 4.333938 4.309117 5.087623 3.932255 5.116018 5.472499 2.447695 2.455337 1.426215 1.412864 6.640297 6.475204 0.000000 1.462979 1.471361 9.209428 4.953683 7.003941 5.700253 6.420133 7.436996 7.106944 7.479234 4.589363 6.201900 5.988090 2.279364 6.953587 2.281726 3.626906 4.588822 3.635289 6.570657 5.517103 5.172610 6.269442 8.265613 8.753941 5.576918 0.000000 5.257602 4.934972 8.782826 1.450132 6.023930 3.949233 7.374480 5.113258 7.106352 6.517608 5.778813 4.260721 6.688158 5.061590 5.169034 4.874032 5.530650 5.632376 5.196177 5.080257 2.859768 2.409547 4.843432 8.445600 7.682873 3.673716 5.145873 0.000000 6.364836 7.945709 6.228668 5.983949 1.452763 4.286776 3.257019 6.336267 4.618368 5.109637 4.768655 4.232270 3.959750 5.777082 5.199487 6.863095 4.609172 6.019087 7.003738 2.850486 5.065868 4.836422 2.416291 5.394579 6.051505 3.668821 7.695495 7.237459 0.000000 5.333889 7.086695 9.094389 3.942062 2.565624 1.451931 5.860421 7.415361 7.104629 7.258354 5.988548 5.110040 6.144481 5.491087 6.587608 6.585650 5.128635 6.991835 7.291664 4.332852 4.858323 3.671765 2.933402 8.291344 8.505057 2.412242 6.378597 5.386970 3.845349 0.000000 2.829642 4.471912 6.378515 5.084972 3.772154 4.405033 2.510237 6.034113 4.125835 4.970800 2.193403 4.132628 2.676474 2.169813 4.991648 3.458314 1.091009 3.449002 3.982216 3.681883 4.422855 4.264067 3.471818 5.193953 6.232650 3.793139 4.196228 6.033920 3.877059 4.538978 0.000000 5.225832 4.613366 3.959089 6.123354 6.433903 6.962100 3.933489 3.514913 2.604177 2.759112 2.162286 3.680242 2.748894 3.854068 3.057511 3.356908 3.449853 1.093457 2.154493 4.423277 4.169142 5.207092 5.409654 3.423490 3.594258 5.768998 5.621296 6.198398 6.437979 7.775155 4.347336 0.000000 4.471468 2.814961 6.415442 5.798694 7.625931 7.219995 5.765992 4.774525 4.995464 4.992542 3.442716 4.916724 4.707997 3.453511 4.684773 2.163294 3.977903 2.187122 1.086558 5.875685 4.653076 5.414780 6.489665 5.906364 5.891978 6.303417 4.192388 5.477772 7.989028 8.222584 5.068746 2.495177 0.000000 6.294805 7.138305 4.228830 5.263067 2.721857 4.660148 2.890171 3.874155 2.750128 2.717419 3.632981 2.160792 2.769171 5.291743 2.746270 5.911157 4.164208 4.480970 5.606232 1.089167 3.421821 3.894137 2.164124 3.722783 3.698755 3.432154 7.358998 6.147676 2.549111 5.011640 4.034103 4.590493 6.406605 0.000000 5.394320 4.970145 6.283789 2.778088 5.283445 4.507196 5.702318 2.569135 4.841043 4.040509 4.160547 2.156124 4.804950 4.550536 2.651474 4.263295 4.532259 3.869136 3.943118 3.413470 1.089688 2.172776 3.903475 6.105533 5.133289 3.451264 5.612847 2.580008 6.126732 5.814911 5.175535 4.116385 4.243786 4.308055 0.000000 7.791809 8.141077 2.073088 8.811984 6.636435 8.602719 3.231801 5.619126 2.267655 3.330057 4.231693 5.427482 3.037827 6.522564 4.768376 6.778266 5.374478 4.607459 5.973342 5.210695 6.661646 7.538461 6.291725 1.069928 3.205081 7.395261 8.726645 9.356621 5.763511 8.855411 5.517573 4.110583 6.521226 4.479331 7.087342 0.000000 8.952480 8.667244 2.074247 7.929768 7.144185 8.484132 5.571117 3.012610 3.328270 2.268019 5.463201 4.380998 4.760739 7.615786 3.013239 7.423010 6.773614 5.208639 6.328055 4.889571 5.467631 6.739158 6.289876 3.209170 1.071422 7.117437 9.557082 8.052869 6.857802 9.217216 7.226226 4.367284 6.492755 4.441731 5.485616 4.099081 0.000000 2.082550 2.085728 9.884806 6.028230 7.842071 6.638557 6.997581 8.390872 7.806210 8.298392 5.263257 7.195118 6.639391 2.994284 7.888792 2.990620 4.283365 5.256612 4.279932 7.510002 6.581145 6.249080 7.204796 8.878673 9.537389 6.574849 1.097758 6.208291 8.440545 7.185978 4.779989 6.267978 4.758459 8.235614 6.672125 9.239399 10.371389 0.000000 2.084822 2.086359 9.766412 4.382315 7.029347 5.301941 7.023399 7.568223 7.657288 7.876898 5.219240 6.291445 6.585293 2.968499 7.163753 2.971161 4.245709 5.221779 4.258272 6.697300 5.404758 4.875536 6.264609 8.893426 9.182476 5.355393 1.098500 4.507420 7.900901 6.076635 4.742923 6.232851 4.745337 7.589259 5.464238 9.437060 9.927698 1.873736 0.000000 6.202648 5.785025 8.626679 2.100629 6.271768 4.441804 7.704458 4.689318 7.166745 6.376704 6.203290 4.183652 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4.571433 6.361860 6.536994 4.411849 4.865377 3.798107 3.194811 8.080625 8.422972 2.729637 5.544520 5.514062 4.237314 1.105908 4.149214 7.189204 7.441091 5.091466 5.779034 8.589701 9.168956 6.389190 5.187619 6.233174 5.880496 5.734553 4.413930 5.139630 4.414913 0.000000 6.201474 7.669317 10.285937 4.263607 3.872426 2.048262 7.331184 8.389092 8.321643 8.384387 7.121931 6.127521 7.450757 6.454172 7.605596 7.328652 6.331450 7.928918 8.049462 5.485292 5.644745 4.331732 4.118923 9.533931 9.629006 3.324993 6.926750 5.654199 5.191265 1.100540 5.950382 8.690234 8.862285 6.234114 6.501068 10.105256 10.255633 7.763568 6.355595 6.328047 5.760128 6.162077 5.203588 5.941326 5.678051 1.808687 0.000000 6.272675 7.906716 9.041668 4.748376 2.298439 2.137931 6.069288 7.794982 7.181564 7.366362 6.375520 5.399272 6.367968 6.246599 6.829605 7.262825 5.738304 7.381423 7.811348 4.417341 5.334237 4.264104 3.031750 8.268099 8.527119 2.890836 7.288954 6.213949 3.473783 1.100162 5.183700 8.051849 8.721444 4.939037 6.354742 8.768612 9.199289 8.146389 6.968595 6.702847 6.604422 6.669741 3.397501 4.252548 4.069757 1.804409 1.816525 0.000000 0.1672922 0.1422191 0.1138105 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= 318 319 319 321 322 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 23436 NPrTT= 121962 LenC2= 19998 LenP2D= 61429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.90D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 316 317 320 320 320 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1448.62410519014 -1448.73784798231 -0.113742792171 -1448.83096552027 -0.093117537956 -1447.99178837279 0.839177147473 -1448.91897754043 -0.927189167634 -1448.95520198200 -0.036224441577 -1449.00757956780 -0.052377585795 -1449.00825109388 -0.000671526077 -1449.00872046325 -0.000469369370 -1449.00878815438 -0.000067691133 -1449.00879801952 -0.000009865145 -1449.00887178405 -0.000073764526 -1449.00887885576 -0.000007071711 -1449.00887524411 0.000003611654 -1449.00887939907 -0.000004154967 -1449.00887952257 -0.000000123493 -1449.00887952568 -0.000000003110 -1449.00887952608 -0.000000000407 -1449.00887952614 -0.000000000059 -1449.00887952618 -0.000000000034 -1449.00887953 20 1.444108468851e+03 -9.497018215160e+03 3.549835079847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.68766938e-01 -5.32620225e-01 6.64246254e-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 45 46 47 48 8 8 8 8 8 8 8 8 6 6 6 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 -0.004914262 -0.012748205 0.003555538 0.007929412 0.010510890 0.010455535 0.000435573 0.001470816 -0.002642910 -0.001664820 -0.001868317 0.006355595 -0.004504359 -0.004293406 -0.004619576 0.001249327 0.002498153 -0.001477038 -0.016812053 -0.076121691 -0.019467943 -0.002465092 0.080895508 0.015464350 0.000357878 -0.000451521 0.000312549 -0.000953495 -0.000695545 0.000717915 -0.008355348 -0.009872004 -0.007457184 0.008489793 0.010605867 -0.007780964 0.021600713 0.062916979 0.018649764 0.006303419 0.013548027 -0.002382274 -0.002951592 -0.067902401 -0.008306919 -0.008658011 -0.015097722 -0.005666924 -0.001426803 -0.003582758 -0.002519282 0.006374832 0.014714612 -0.002777933 0.002387304 0.006910685 -0.006276438 -0.002246934 -0.006993925 -0.003377382 -0.001738882 0.005666775 0.006664913 -0.001312621 -0.004780976 -0.005505793 -0.000301776 0.002897447 0.003592299 0.000550851 0.000238546 -0.006464063 0.001822209 0.003601747 -0.007265162 0.004191789 0.015641871 0.002463850 0.000527992 -0.002156686 0.007654668 -0.005825878 -0.008159398 0.009812184 -0.002260467 -0.008694347 0.004037946 -0.010754678 -0.007250165 0.013966297 -0.000228060 -0.000398686 -0.001017118 -0.000321438 -0.000641592 -0.001065704 0.001972480 0.003039000 0.001331847 0.000365151 -0.000617859 -0.001936916 0.001541685 0.002289048 -0.000725387 0.007020051 -0.010115877 -0.002423731 -0.006014344 0.009740570 0.000505296 -0.000325846 -0.001174404 0.007560001 0.001738864 -0.002160601 0.006824204 -0.001391772 0.008104335 -0.002163492 0.002553768 0.007471734 0.003064997 0.007987538 0.005160532 -0.000003896 0.000767769 -0.004085101 -0.007632194 -0.001771405 0.001139747 -0.009452506 0.002488127 -0.000078660 -0.003400117 0.001805473 -0.006062397 -0.001039128 -0.001862752 -0.007743502 0.001379161 -0.001399309 -0.005315144 0.000479066 0.080895508 0.013703150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1449.03445800610 -1449.03446408025 -0.000006074149 -1449.03446383406 0.000000246188 -1449.03446413090 -0.000000296846 -1449.03446413733 -0.000000006427 -1449.03446414077 -0.000000003440 -1449.03446414106 -0.000000000290 -1449.03446414112 -0.000000000064 -1449.03446414111 0.000000000015 -1449.03446414 9 1.442479979504e+03 -9.305035522695e+03 3.454803071170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13241 0.85925 0.95427 0.90983 1.29211 1.14256 0.97150 0.44096 0.37303 0.18603 1.13242 0.85923 0.95554 0.90917 1.27774 1.09477 1.03142 0.44296 0.29927 0.25053 1.13242 0.85926 0.96301 0.87876 1.15217 1.05441 1.20871 0.37147 0.21968 0.34293 1.13234 0.85933 0.94805 0.90181 1.27864 1.08258 1.06475 0.44713 0.24897 0.27259 1.13231 0.85938 0.94164 0.90803 1.26691 1.08419 1.08134 0.45325 0.29942 0.26693 1.13231 0.85940 0.94369 0.90066 1.20559 1.00822 1.21849 0.41567 0.18074 0.38106 1.13253 0.85913 0.97174 0.88683 1.01866 1.07906 1.26528 0.36635 0.24121 0.42185 1.13254 0.85914 0.97431 0.87719 1.10859 1.04784 1.20442 0.38423 0.22615 0.41468 1.17430 0.81380 0.74760 0.46036 0.84314 0.88241 0.90320 0.14977 -0.07294 -0.06547 1.17431 0.81379 0.74774 0.47077 0.84350 0.86910 0.91188 0.13385 -0.07706 -0.04736 1.17434 0.81385 0.75060 0.45593 0.81979 0.90473 0.88519 0.17231 -0.26914 -0.09312 1.17431 0.81377 0.74814 0.46796 0.82793 0.89281 0.89879 0.14718 -0.23262 -0.17534 1.17458 0.81357 0.78361 0.43237 0.71463 0.86342 0.89964 0.18307 0.07489 0.09385 1.17438 0.81387 0.76996 0.33781 0.87268 0.83039 0.86257 0.15259 0.01080 -0.02292 1.17456 0.81359 0.78144 0.42827 0.76998 0.86310 0.85093 0.16819 0.06613 0.15537 1.17441 0.81388 0.77576 0.33759 0.82413 0.95268 0.77614 0.17515 0.01257 -0.01283 1.17431 0.81401 0.74608 0.57321 0.80447 0.94496 0.88587 0.21287 0.21829 0.10546 1.17438 0.81396 0.75218 0.58846 0.78222 0.91445 0.91074 0.17317 0.11481 0.12366 1.17431 0.81413 0.74673 0.54363 0.82543 0.92071 0.89180 0.22401 0.14607 0.05440 1.17426 0.81384 0.74075 0.60299 0.83332 0.89099 0.92762 0.20577 0.13312 0.20529 1.17426 0.81395 0.74041 0.58737 0.82496 0.92655 0.89859 0.23848 0.20124 0.16176 1.17440 0.81385 0.76805 0.34661 0.84725 0.91884 0.77879 0.15216 -0.05177 0.01686 1.17439 0.81389 0.76650 0.32577 0.85890 0.78446 0.90534 0.14450 0.02505 -0.08115 1.17444 0.81403 0.76955 0.53755 0.86326 0.78147 0.89811 0.20755 0.12844 0.11132 1.17445 0.81402 0.77029 0.53988 0.80715 0.90640 0.82699 0.18715 0.15726 0.09906 1.17435 0.81388 0.76297 0.37462 0.81667 0.87376 0.86121 0.14907 0.03861 0.09664 1.17463 0.81397 0.77843 0.62251 0.97326 0.68694 0.83083 0.18960 0.06977 0.06354 1.17435 0.81430 0.74883 0.69002 0.95717 0.73578 0.94222 0.18722 0.07879 0.20937 1.17435 0.81426 0.74731 0.70696 0.97131 0.93755 0.72493 0.19991 0.20138 0.07646 1.17438 0.81430 0.75159 0.68458 0.96477 0.67650 0.98304 0.19795 0.06351 0.19455 0.50501 0.20219 0.51359 0.21672 0.50988 0.22814 0.51465 0.19973 0.50906 0.19869 0.50847 0.19801 0.50795 0.19733 0.51385 0.24049 0.51360 0.24400 0.51124 0.25920 0.51293 0.24119 0.51184 0.26685 0.51323 0.24631 0.51216 0.26446 0.50835 0.22318 0.51228 0.27097 0.51402 0.25368 0.50986 0.23276 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O O O C C C 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 -0.261940 -0.253048 -0.182829 -0.236177 -0.293421 -0.245834 -0.242649 -0.229091 0.163831 0.159491 0.385521 0.437052 -0.033616 0.197883 -0.071564 0.170519 -0.479523 -0.348033 -0.341234 -0.527932 -0.567566 0.234948 0.282342 -0.285723 -0.282651 0.038221 -0.203474 -0.538031 -0.554420 -0.505187 0.292800 0.269688 0.261982 0.285623 0.292249 0.293520 0.294719 0.245657 0.242402 0.229564 0.245874 0.221310 0.240463 0.223371 0.268478 0.216748 0.232305 0.257380 0.00000 5.64287694e-01 -5.08368569e-01 7.75632112e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4343 -1.2921 1.9715 2.7592 -175.6831 -171.4323 -154.0112 4.2342 9.0787 1.5506 -8.6409 -4.3901 13.0310 4.2342 9.0787 1.5506 178.8156 -93.0802 208.3595 -1.7322 -32.1623 41.6399 52.5081 -24.7799 90.8711 -31.4208 -5360.8622 -3148.1397 -5784.8969 -83.3073 196.6598 39.3988 491.4527 195.0091 395.5116 -1214.0665 -1727.9560 -1375.5861 125.1119 -0.4262 -142.3889 0 -1449.0344641 4.476E-9 6.467E-6 -6.4242665,-3.2639289,9.6881954,3.1480515,6.7497843,1.1528289 C01 [X(C22H18O8)] 0.5642877 -0.5083686 0.7756321 @ 0.000008716 -0.000003452 -0.000003072 0.000003250 -0.000009195 -0.000006877 -0.000004005 -0.000002838 0.000005217 0.000002364 0.000001544 -0.000008190 -0.000000247 0.000012542 -0.000008752 0.000006113 0.000009502 -0.000001652 -0.000000769 -0.000013531 -0.000002322 0.000005378 -0.000001032 0.000000267 -0.000013099 0.000018124 0.000023085 0.000013117 -0.000020734 -0.000005598 0.000006421 0.000009585 0.000000832 0.000002449 -0.000007378 -0.000018846 0.000001504 0.000002169 -0.000003832 -0.000012108 -0.000008598 -0.000000605 -0.000010706 0.000012235 0.000002996 0.000001895 0.000011877 0.000012416 -0.000000082 -0.000002166 0.000005797 -0.000003378 -0.000010028 -0.000005649 0.000001201 -0.000004217 0.000006269 0.000007603 0.000004278 0.000008189 -0.000003523 0.000001213 0.000002158 -0.000001205 0.000008928 0.000007949 -0.000001757 -0.000005425 0.000002389 0.000007324 -0.000005280 -0.000010363 0.000008382 -0.000001681 -0.000013688 -0.000005636 -0.000011541 -0.000001143 -0.000001273 0.000004399 0.000004594 -0.000003007 0.000002996 -0.000000372 0.000002447 -0.000001770 0.000001531 -0.000018633 -0.000006503 -0.000002474 -0.000002406 -0.000000957 0.000001530 0.000004661 -0.000000869 0.000002819 -0.000000160 -0.000000007 -0.000000515 -0.000003062 -0.000000424 -0.000003739 0.000003074 -0.000000080 0.000000766 0.000000982 -0.000004657 -0.000000105 0.000006124 0.000001891 0.000002005 -0.000006665 -0.000000560 0.000003833 -0.000006316 0.000002046 0.000001767 0.000000813 0.000003292 -0.000002436 -0.000000369 0.000004078 -0.000001638 0.000001596 0.000001489 -0.000000882 -0.000000011 -0.000000088 -0.000000251 -0.000001215 0.000001179 -0.000001310 0.000000060 -0.000000747 0.000000045 0.000002349 0.000002107 0.000000534 -0.000000332 0.000004850 0.000002481 0.000002145 0.000003431 0.000004844 392.2305999999997 AuxInfo=1/0/N:28,29,30,18,19,17,21,20,24,25,27,11,12,9,10,16,14,22,23,13,15,26,7,8,4,5,6,3,2,1/E:(1,2)(7,8)(18,19)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:48OOOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s7s9s11;s1;s8s10s12;s2s14;s11s14;s11;s16s18;s12;s12;s4s21;s5s20;s3s9;s3s10;s6s22s23;s1s2;s4;s5;s6;s17;s18;s19;s20;s21;s24;s25;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000282697 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H18O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 392.2305999999997 0 1 AuxInfo=1/0/N:28,29,30,18,19,17,21,20,24,25,27,11,12,9,10,16,14,22,23,13,15,26,7,8,4,5,6,3,2,1/E:(1,2)(7,8)(18,19)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:48OOOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s7s9s11;s1;s8s10s12;s2s14;s11s14;s11;s16s18;s12;s12;s4s21;s5s20;s3s9;s3s10;s6s22s23;s1s2;s4;s5;s6;s17;s18;s19;s20;s21;s24;s25;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18897.inp" -scrdir="/scratch/" chk=000282697-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 000282697 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 16 16 16 16 16 16 16 16 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000245 0.000052 0.122801 0.024994 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.600990e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2958.7179222370 336 792 336 107 107 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.2305999999997 AuxInfo=1/0/N:28,29,30,18,19,17,21,20,24,25,27,11,12,9,10,16,14,22,23,13,15,26,7,8,4,5,6,3,2,1/E:(1,2)(7,8)(18,19)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:48OOOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s7s9s11;s1;s8s10s12;s2s14;s11s14;s11;s16s18;s12;s12;s4s21;s5s20;s3s9;s3s10;s6s22s23;s1s2;s4;s5;s6;s17;s18;s19;s20;s21;s24;s25;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400907 0.000000 8.547737 8.591210 0.000000 6.024728 6.098875 8.546412 0.000000 6.213447 7.603630 6.828987 4.792598 0.000000 5.929196 6.971975 8.647766 2.636591 2.853513 0.000000 5.248154 6.368215 4.326501 7.135728 4.310217 6.334794 0.000000 7.294797 6.673416 4.304093 5.188023 6.126933 6.438317 5.664215 0.000000 6.316785 6.609624 2.288391 6.870860 5.136338 6.815893 2.395236 3.724578 0.000000 6.914997 6.876154 2.290511 6.287548 5.320939 6.637169 3.693880 2.392834 1.467956 0.000000 3.767055 4.186394 4.781376 5.893920 4.964952 5.923525 2.412318 4.459253 2.582192 3.329562 0.000000 5.939958 6.076265 4.798359 3.757248 3.759702 4.234383 4.301283 2.414897 3.297898 2.580412 3.469705 0.000000 5.012137 5.673836 3.720924 6.522056 4.568749 6.197536 1.275805 4.528326 1.497143 2.690629 1.491080 3.468174 0.000000 1.417386 2.322488 7.176741 5.658479 5.686823 5.749748 4.210842 6.032914 4.977700 5.556248 2.405016 4.837998 3.756136 0.000000 6.615077 6.394430 3.722576 4.971009 5.020570 5.720946 4.474653 1.275449 2.698139 1.499096 3.553242 1.488705 3.416710 5.337494 0.000000 2.323816 1.407914 7.215507 5.710421 6.614637 6.407668 5.046953 5.601375 5.205582 5.536783 2.792528 4.945698 4.283227 1.416754 5.185680 0.000000 2.518645 3.638094 6.111685 5.770824 4.782770 5.491205 2.832168 5.579725 3.855482 4.634699 1.431800 4.184678 2.497372 1.387560 4.664497 2.453523 0.000000 4.187734 3.747649 4.847338 5.950192 6.014855 6.571638 3.688109 3.864443 3.007030 3.307566 1.421984 3.629491 2.548705 2.786063 3.331831 2.397330 2.478086 0.000000 3.650772 2.515914 6.194818 5.880447 6.796148 6.822811 4.876343 4.565673 4.419809 4.579773 2.478907 4.432998 3.852893 2.460971 4.296297 1.397915 2.892784 1.417490 0.000000 5.904019 6.575698 4.885203 4.225793 2.478627 3.768603 3.568362 3.683722 3.231800 3.004026 3.505806 1.416366 3.135742 4.910118 2.542618 5.398438 3.990546 4.173533 5.117405 0.000000 5.838320 5.752067 6.112054 2.480382 4.236322 3.696198 5.428351 2.845255 4.602511 3.843718 4.204110 1.417364 4.591582 4.928100 2.490806 4.875932 4.641936 4.151878 4.529934 2.452754 0.000000 5.653904 5.917487 7.238921 1.397348 3.718088 2.394826 5.865634 4.247379 5.555481 5.014447 4.819099 2.448333 5.260953 5.041991 3.791483 5.224067 4.859975 5.017395 5.241973 2.831214 1.407010 0.000000 5.727786 6.729789 6.237617 3.701866 1.404043 2.503298 4.201888 4.854863 4.486923 4.406012 4.228343 2.451920 4.054220 5.030906 3.829993 5.723147 4.246555 5.042188 5.765731 1.410742 2.834611 2.462735 0.000000 7.462452 7.754643 1.402121 8.206761 6.126624 8.065875 3.015207 4.620826 1.386184 2.286635 3.746525 4.545230 2.537446 6.136983 3.760010 6.354912 4.982738 4.100988 5.503351 4.402038 5.890266 6.873736 5.650334 0.000000 8.230784 8.092109 1.401873 7.461729 6.378535 7.845411 4.608336 2.973708 2.283571 1.386738 4.556012 3.774670 3.753602 6.850260 2.536094 6.760855 5.910113 4.429858 5.687704 4.159493 4.992197 6.210839 5.564703 2.247767 0.000000 5.571756 6.397407 7.313496 2.389930 2.404728 1.387895 5.336673 5.103786 5.521386 5.261949 4.827529 2.849903 5.038503 5.075032 4.337947 5.626398 4.661905 5.412854 5.815539 2.465640 2.468793 1.435525 1.429807 6.787276 6.474331 0.000000 1.484168 1.493512 9.359083 6.193810 7.347846 6.618269 6.495649 7.618146 7.215978 7.629639 4.659779 6.581993 6.060787 2.312893 7.164066 2.311525 3.673523 4.651729 3.682584 6.816078 6.237368 6.088246 6.687648 8.387482 8.924022 6.299529 0.000000 6.624554 6.152361 8.873765 1.466457 6.114084 4.101580 7.982555 5.017341 7.370508 6.599136 6.432581 4.275792 7.184129 6.193185 5.160824 5.903925 6.474256 6.159828 5.903080 5.115448 2.858681 2.440144 4.901665 8.683474 7.676730 3.730905 6.506111 0.000000 6.784321 8.249725 6.172169 6.119774 1.471652 4.324295 3.659841 6.445650 4.686798 5.118856 5.005085 4.279495 4.209064 6.135225 5.232662 7.122434 4.989128 6.185401 7.182889 2.863185 5.128013 4.920357 2.457897 5.409655 5.996129 3.749226 8.048789 7.358040 0.000000 5.657247 7.154184 9.210283 3.943842 2.832757 1.479573 6.264516 7.519602 7.248163 7.353090 6.149631 5.190803 6.390856 5.723470 6.656219 6.642359 5.438209 7.019399 7.269672 4.450284 4.877773 3.677030 3.083514 8.444172 8.593378 2.483961 6.521627 5.393137 4.168257 0.000000 2.859092 4.506796 6.407040 6.117060 4.300714 5.342415 2.509493 6.271356 4.158609 5.088396 2.191279 4.590853 2.688024 2.184757 5.225544 3.458705 1.092606 3.463940 3.985089 4.051065 5.136777 5.165359 4.088938 5.184259 6.328946 4.656009 4.240469 7.014018 4.376247 5.036887 0.000000 5.280107 4.662176 4.083513 6.413518 6.475348 7.176221 4.016404 3.290851 2.656523 2.711481 2.181708 3.667998 2.773323 3.879563 2.926247 3.389043 3.465428 1.093606 2.166077 4.365351 4.337640 5.425169 5.453812 3.576375 3.623438 5.917002 5.684762 6.497496 6.534446 7.749658 4.361897 0.000000 4.500458 2.830556 6.577752 6.286420 7.711034 7.562780 5.842604 4.632861 5.074656 5.026910 3.474817 4.994075 4.744404 3.455250 4.658658 2.177607 3.984932 2.198273 1.092238 5.877337 4.960543 5.779309 6.592232 6.067535 5.991005 6.545723 4.225632 6.052955 8.133456 8.127746 5.077221 2.517102 0.000000 6.391752 7.160842 4.140705 5.316343 2.736620 4.666043 2.991662 4.006534 2.644057 2.665762 3.563157 2.176284 2.737248 5.328254 2.769388 5.885256 4.203388 4.363706 5.512191 1.091753 3.440095 3.921996 2.171361 3.610640 3.649509 3.453187 7.416674 6.181446 2.517438 5.160898 4.143524 4.427459 6.298651 0.000000 6.244611 5.724867 6.363250 2.786789 5.329091 4.586562 6.167192 2.487153 5.050942 4.114336 4.659279 2.154665 5.185708 5.310085 2.645811 4.960327 5.207723 4.264045 4.450217 3.426848 1.093145 2.193420 3.927020 6.289557 5.139547 3.473237 6.414094 2.566823 6.187095 5.818489 5.859978 4.315049 4.638815 4.320222 0.000000 7.793302 8.233971 2.121540 9.101831 6.663408 8.779441 3.105723 5.692224 2.271320 3.363265 4.239738 5.512882 2.985662 6.531994 4.819635 6.850543 5.337752 4.721266 6.089617 5.220817 6.857307 7.763091 6.362783 1.085381 3.253415 7.561592 8.790770 9.641156 5.781428 9.010293 5.414026 4.290428 6.691823 4.358715 7.299416 0.000000 9.126601 8.832258 2.122334 7.809322 7.068200 8.383204 5.674117 3.025123 3.359911 2.269867 5.527760 4.286426 4.812123 7.747758 2.978101 7.552598 6.880908 5.260001 6.414521 4.819688 5.362604 6.632087 6.202572 3.253945 1.085289 7.017170 9.734723 7.889193 6.749647 9.252983 7.336967 4.382709 6.584091 4.398722 5.366756 4.185881 0.000000 2.119545 2.122040 10.101589 7.271783 8.270097 7.618646 7.144934 8.586576 7.987749 8.502608 5.413393 7.618162 6.789045 3.087030 8.136146 3.081627 4.397552 5.401548 4.399654 7.814537 7.324222 7.185076 7.691759 9.078637 9.760917 7.350587 1.101550 7.560096 8.896839 7.406807 4.882905 6.415430 4.857737 8.351847 7.484069 9.387974 10.597743 0.000000 2.123328 2.122294 9.906560 5.616011 7.291423 6.145394 7.081473 7.769948 7.746584 8.018396 5.263331 6.636278 6.636577 2.992199 7.369053 2.987911 4.277404 5.255319 4.282866 6.898966 6.078772 5.737543 6.608249 8.996655 9.349304 5.997598 1.104458 5.909983 8.168087 6.091294 4.780361 6.265938 4.757976 7.624521 6.239344 9.481357 10.104473 1.842111 0.000000 7.477704 6.934995 8.607825 2.133774 6.351371 4.600702 8.235718 4.594621 7.349644 6.395185 6.786917 4.185362 7.384191 6.894515 4.906084 6.557216 7.031804 6.450468 6.343652 5.138558 2.838136 2.749335 5.097112 8.588898 7.329336 4.079579 7.416689 1.106851 7.513356 6.004565 7.583427 6.612695 6.423497 6.149346 2.370152 9.599704 7.400028 8.481570 6.899880 0.000000 7.119045 6.636152 9.972075 2.046468 6.835713 4.495278 8.933277 6.091813 8.437190 7.695454 7.370249 5.344083 8.180929 6.874036 6.260392 6.586812 7.279864 7.107538 6.723195 6.097679 3.931363 3.316170 5.727861 9.762008 8.775547 4.435553 6.870765 1.099647 8.159753 5.707523 7.785662 7.501047 6.834684 7.178151 3.659882 10.706561 8.973786 7.874776 6.131488 1.806275 0.000000 6.015883 5.240370 8.565303 2.135778 6.430548 4.654444 7.686213 4.686721 7.015596 6.295750 5.881917 4.199236 6.793922 5.535306 4.900863 5.053678 5.955486 5.434705 5.012496 5.181736 2.847251 2.775930 5.152027 8.335056 7.401329 4.117537 5.756851 1.107398 7.584610 5.820027 6.629964 5.790194 5.065246 6.210356 2.343518 9.274667 7.661308 6.790382 5.232631 1.807953 1.806238 0.000000 7.287259 8.963496 7.097041 6.840877 2.049799 4.739157 4.355341 7.542475 5.664188 6.186359 5.875105 5.347432 5.092854 6.800891 6.332081 7.900115 5.685694 7.127847 8.081184 3.934778 6.110135 5.747129 3.329737 6.289908 7.020128 4.452989 8.610360 8.158925 1.099892 4.289299 4.922162 7.534765 9.068116 3.611733 7.187097 6.535884 7.773539 9.400157 8.706817 8.364114 8.883534 8.438320 0.000000 7.633413 8.898908 5.702966 6.411057 2.133062 4.844131 4.045454 6.172775 4.579668 4.824633 5.427178 4.218981 4.461884 6.851692 5.004190 7.706957 5.669061 6.484287 7.584399 2.870832 5.188380 5.157383 2.800568 5.153906 5.504922 4.137212 8.841848 7.555243 1.106911 4.941268 5.183036 6.657544 8.462762 2.318363 6.195381 5.584856 6.149182 9.726865 8.966206 7.548359 8.406232 7.829189 1.802388 0.000000 6.151909 7.628268 5.592273 6.379059 2.140601 4.814436 2.592705 6.226293 3.945202 4.642901 4.168334 4.175213 3.289785 5.424621 4.962200 6.442837 4.176012 5.436432 6.487166 2.829671 5.155527 5.123477 2.760531 4.650149 5.563812 4.090513 7.468472 7.541179 1.106008 4.611816 3.527129 5.812222 7.472658 2.319258 6.165844 4.931236 6.437506 8.260005 7.723546 7.752335 8.395349 7.607122 1.808040 1.812472 0.000000 4.612017 6.267139 8.963155 4.139014 3.049333 2.133495 5.698934 7.410525 6.863687 7.120367 5.454388 5.113527 5.838851 4.777763 6.511239 5.786653 4.571433 6.361860 6.536994 4.411849 4.865377 3.798107 3.194811 8.080625 8.422972 2.729636 5.544519 5.514062 4.237315 1.105909 4.149214 7.189204 7.441091 5.091467 5.779034 8.589701 9.168956 6.389189 5.187618 6.233173 5.880496 5.734553 4.413931 5.139630 4.414913 0.000000 6.201474 7.669317 10.285936 4.263607 3.872426 2.048261 7.331184 8.389092 8.321643 8.384387 7.121931 6.127520 7.450757 6.454171 7.605596 7.328653 6.331450 7.928918 8.049461 5.485291 5.644745 4.331732 4.118923 9.533931 9.629006 3.324993 6.926750 5.654198 5.191265 1.100539 5.950382 8.690234 8.862285 6.234113 6.501068 10.105256 10.255633 7.763568 6.355595 6.328047 5.760128 6.162077 5.203588 5.941326 5.678051 1.808687 0.000000 6.272675 7.906716 9.041668 4.748376 2.298440 2.137931 6.069288 7.794982 7.181564 7.366363 6.375520 5.399271 6.367968 6.246599 6.829605 7.262826 5.738304 7.381424 7.811348 4.417341 5.334237 4.264105 3.031750 8.268099 8.527119 2.890836 7.288954 6.213949 3.473783 1.100162 5.183700 8.051849 8.721443 4.939038 6.354742 8.768613 9.199289 8.146389 6.968595 6.702847 6.604422 6.669741 3.397501 4.252549 4.069757 1.804410 1.816525 0.000000 C22H18O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.2305999999997 AuxInfo=1/0/N:28,29,30,18,19,17,21,20,24,25,27,11,12,9,10,16,14,22,23,13,15,26,7,8,4,5,6,3,2,1/E:(1,2)(7,8)(18,19)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:48OOOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s7s9s11;s1;s8s10s12;s2s14;s11s14;s11;s16s18;s12;s12;s4s21;s5s20;s3s9;s3s10;s6s22s23;s1s2;s4;s5;s6;s17;s18;s19;s20;s21;s24;s25;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1672922 0.1422191 0.1138105 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= 23436 NPrTT= 121962 LenC2= 19998 LenP2D= 61429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.90D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 316 317 318 320 320 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1448.66089864845 -1448.14055133075 0.520347317699 -1448.65656283102 -0.516011500273 -1448.95899194609 -0.302429115068 -1448.98873943532 -0.029747489230 -1449.03115591084 -0.042416475524 -1449.03382238296 -0.002666472115 -1449.03421061713 -0.000388234174 -1449.03428329474 -0.000072677608 -1449.03430833070 -0.000025035959 -1449.03446537871 -0.000157048013 -1449.03446218982 0.000003188896 -1449.03446691564 -0.000004725825 -1449.03447203152 -0.000005115882 -1449.03447269256 -0.000000661036 -1449.03447270426 -0.000000011702 -1449.03447270521 -0.000000000950 -1449.03447270558 -0.000000000371 -1449.03447270555 0.000000000036 -1449.03447270568 -0.000000000129 -1449.03447271 20 1.442480005491e+03 -9.305035252335e+03 3.454802851901e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361918 IEndB= 361918 NGot= 939524096 MDV= 939292051 LenX= 939292051 LenY= 939178714 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523276 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 1.15D+03 1.88D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 4.25D+02 2.89D+00. 144 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 2.57D+00 1.27D-01. 144 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 4.34D-03 5.67D-03. 123 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 9.08D-07 7.57D-05. 21 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 9.97D-11 1.03D-06. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 1.65D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 723 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.950 13.743 211.403 -5.691 28.585 264.962 758.104 22.519 362.398 -31.845 125.911 636.949 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12302.100S 2018-03-26T16:38:29.000+02:00 -18.85489 -18.83160 -18.82579 -18.79899 -18.79370 -18.78881 -18.76091 -18.75117 -10.03287 -10.00425 -9.99465 -9.99262 -9.98717 -9.97632 -9.97490 -9.97400 -9.97309 -9.97136 -9.94974 -9.94963 -9.93938 -9.93912 -9.93735 -9.93383 -9.93205 -9.92987 -9.92841 -9.92164 -9.91301 -9.90705 -1.04718 -1.04398 -0.98237 -0.97190 -0.96393 -0.95489 -0.95397 -0.94443 -0.80661 -0.78560 -0.76655 -0.72069 -0.71030 -0.70608 -0.70389 -0.69285 -0.64960 -0.64810 -0.64207 -0.63342 -0.60824 -0.59237 -0.58284 -0.57016 -0.55123 -0.53809 -0.53330 -0.51258 -0.49563 -0.48045 -0.47750 -0.47613 -0.46810 -0.46050 -0.45271 -0.44635 -0.43268 -0.42742 -0.42065 -0.41692 -0.41498 -0.41323 -0.41105 -0.40511 -0.40016 -0.39851 -0.39296 -0.38690 -0.38106 -0.38012 -0.36862 -0.36719 -0.36258 -0.36168 -0.35805 -0.35110 -0.34220 -0.33707 -0.33464 -0.32981 -0.32665 -0.32559 -0.30376 -0.29854 -0.29047 -0.28862 -0.27929 -0.26827 -0.26160 -0.24603 -0.23880 -0.23542 -0.21306 -0.20550 -0.20461 -0.19797 -0.18482 -0.10820 -0.10020 -0.05439 -0.05043 -0.03254 -0.02340 -0.00218 0.01082 0.01639 0.03565 0.03980 0.04892 0.05802 0.06111 0.06279 0.08709 0.08870 0.09026 0.09382 0.09651 0.10714 0.10952 0.11439 0.11765 0.12166 0.12879 0.13409 0.13596 0.14621 0.15720 0.16164 0.16511 0.16559 0.16798 0.16927 0.17571 0.17806 0.18071 0.18671 0.18746 0.19530 0.19998 0.20182 0.20781 0.21309 0.21841 0.22392 0.22955 0.23120 0.23284 0.23617 0.23993 0.24183 0.24717 0.25364 0.26287 0.26454 0.26690 0.27326 0.27443 0.27783 0.28488 0.28990 0.29450 0.30120 0.30243 0.30544 0.30966 0.31229 0.31729 0.32049 0.32672 0.32966 0.33424 0.33962 0.34557 0.35154 0.35218 0.35965 0.36222 0.36853 0.37519 0.38281 0.38849 0.39182 0.39713 0.40519 0.40840 0.40897 0.42373 0.42841 0.43191 0.43789 0.44098 0.44853 0.45514 0.45807 0.46620 0.47832 0.47936 0.48440 0.48827 0.49746 0.50136 0.51472 0.52226 0.52898 0.53934 0.55106 0.57104 0.57263 0.58006 0.59215 0.59908 0.60381 0.60724 0.61374 0.62060 0.62878 0.64106 0.65187 0.67232 0.68048 0.68923 0.70709 0.71698 0.72439 0.73926 0.74311 0.74953 0.75436 0.76776 0.78046 0.79043 0.80246 0.80789 0.81255 0.81699 0.82370 0.83186 0.83450 0.83985 0.84553 0.85391 0.86978 0.88288 0.88669 0.88795 0.90588 0.91999 0.93011 0.93737 0.95092 0.95301 0.96515 0.97688 0.99102 0.99640 1.01529 1.02493 1.03278 1.04347 1.05315 1.05989 1.06155 1.06344 1.07587 1.08536 1.09355 1.10176 1.11681 1.12490 1.13729 1.13936 1.15011 1.16663 1.17231 1.17850 1.19309 1.20197 1.21109 1.23343 1.23846 1.25825 1.26874 1.32159 1.35217 1.37554 1.39501 1.46623 1.49598 1.65505 1.71623 1.73327 1.74839 1.76490 1.76727 1.77652 1.84231 22.23608 22.35489 22.43677 22.45422 22.49889 22.51439 22.51765 22.52543 22.53115 22.54982 22.56260 22.59103 22.59759 22.60992 22.65662 22.67755 22.69797 22.70761 22.73145 22.73722 22.76551 22.80538 41.45011 41.51392 41.52833 41.54559 41.55658 41.56237 41.57821 41.58257 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O O O C C C 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 -0.261841 -0.252864 -0.182829 -0.236173 -0.293448 -0.245803 -0.242489 -0.229020 0.163847 0.159514 0.385857 0.437295 -0.034145 0.198042 -0.071985 0.170438 -0.479748 -0.348075 -0.341209 -0.527888 -0.567494 0.234997 0.282448 -0.285704 -0.282641 0.038153 -0.203727 -0.538135 -0.554386 -0.505192 0.292892 0.269696 0.261934 0.285482 0.292279 0.293507 0.294724 0.245690 0.242470 0.229595 0.245892 0.221334 0.240439 0.223353 0.268480 0.216756 0.232299 0.257382 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C -0.261841 -0.252864 -0.182829 -0.236173 -0.293448 -0.245803 -0.242489 -0.229020 0.163847 0.159514 0.385857 0.437295 -0.034145 0.198042 -0.071985 0.170438 -0.186857 -0.078379 -0.079275 -0.242405 -0.275215 0.234997 0.282448 0.007803 0.012083 0.038153 0.284433 0.158687 0.177886 0.201246 0.00000 7.34721617e-01 7.21677016e-01 -3.43435808e-01 3.58949731e+02 1.37427647e+01 2.11402609e+02 -5.69086703e+00 2.85849625e+01 2.64961981e+02 -8.0111 0.0002 0.0005 0.0007 2.5290 3.2364 8.8860 18.7310 33.0444 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.3393 18.7040 33.0238 37.3927 45.3159 55.5953 63.7843 69.9526 77.6701 91.4933 109.6719 115.6529 118.9617 146.3059 151.7946 158.8239 175.4757 192.9281 204.0511 215.3566 221.2389 238.8456 256.1277 263.7007 268.6914 284.1299 295.4695 317.6390 339.1869 353.9312 359.9355 382.5233 402.7976 417.0687 418.5655 478.5091 505.2052 518.9253 544.4593 562.5408 569.0292 579.9156 582.7010 611.7347 642.1100 648.2525 664.6611 681.5194 711.1684 714.4056 741.1220 748.6066 766.5641 771.5953 784.4274 795.9944 811.1385 817.1356 829.2415 838.9992 854.4452 861.7657 870.2616 886.5424 912.2846 937.6963 949.3000 954.5205 969.0212 980.4439 1016.8552 1027.5206 1058.8844 1067.9547 1084.1887 1086.0130 1106.7985 1111.8905 1112.0885 1114.8464 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