Gaussian 09 GINC-KIMIK2034 CBGUSER 000268978 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.25829999999974 0 1 AuxInfo=1/0/N:24,25,26,27,14,15,16,17,20,21,5,10,11,22,23,6,7,8,9,12,13,18,19,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:49OON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;;s6s8;s7s9;s3s8;s4s9;s6;s7;s12s14;s13s15;s1s8;s2s9;s18;s19;s3s20;s4s21;s22;s23;s1;s2;s5;s5;s10;s11;s14;s15;s16;s17;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10953.inp" -scrdir="/scratch/" chk=000268978.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 000268978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 14 14 12 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 13 14 14 15 15 16 17 18 19 20 20 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 18 26 19 27 12 22 13 23 6 7 28 29 10 14 11 15 10 12 18 11 13 19 30 31 16 17 16 32 17 33 34 35 20 21 22 36 23 37 24 25 38 39 40 41 42 43 44 45 46 47 48 49 1.3683 1.4512 1.3697 1.451 1.3935 1.3368 1.3931 1.337 1.5059 1.5055 1.1127 1.1131 1.3795 1.4292 1.3777 1.4312 1.4212 1.4227 1.4434 1.423 1.4224 1.4422 1.0928 1.0911 1.4314 1.4326 1.3724 1.0904 1.3709 1.0916 1.0911 1.0913 1.3772 1.3774 1.4352 1.0817 1.435 1.0816 1.4945 1.4945 1.1033 1.0987 1.0986 1.0987 1.0985 1.1034 1.0981 1.0939 1.0936 1.0939 1.0938 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 A87 A88 18 19 12 13 6 6 6 7 7 28 5 5 10 5 5 11 10 10 12 11 11 13 6 6 8 7 7 9 3 3 8 4 4 9 6 6 16 7 7 17 12 12 14 13 13 15 1 1 8 2 2 9 18 18 22 19 19 23 3 3 20 4 4 21 22 22 22 38 38 39 23 23 23 41 41 42 1 1 1 44 44 45 2 2 2 47 47 48 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 22 23 7 28 29 28 29 29 10 14 14 11 15 15 12 18 18 13 19 19 8 30 30 9 31 31 8 16 16 9 17 17 16 32 32 17 33 33 14 34 34 15 35 35 8 20 20 9 21 21 22 36 36 23 37 37 20 24 24 21 25 25 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 117.8861 117.8327 118.7112 118.7445 112.9765 110.8566 108.5524 108.562 110.8325 104.7538 121.0132 119.1755 119.8022 121.1073 119.0057 119.8806 119.8501 123.6146 116.5351 119.8358 123.6005 116.5638 120.3099 121.292 118.3966 120.2537 121.7735 117.9728 122.4434 118.5988 118.9577 122.4054 118.6025 118.9921 121.0733 118.8229 120.1038 121.0533 118.3633 120.5817 120.0066 118.083 121.9103 119.9835 118.0725 121.9438 112.7737 126.2122 121.014 112.8209 126.1279 121.0512 118.193 122.8672 118.9398 118.1507 122.907 118.9423 123.1031 117.6857 119.2111 123.0845 117.6874 119.2281 111.7869 111.2149 111.2518 107.1804 107.2091 107.9813 111.2243 111.2693 111.7658 107.9938 107.1673 107.2034 101.6157 110.2181 110.1974 111.0908 111.2231 112.0297 110.2069 110.2092 101.6905 111.9721 111.1461 111.1625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 18 18 18 27 27 19 19 19 22 22 12 12 23 23 13 13 7 7 28 28 29 29 6 6 28 28 29 29 5 5 14 14 5 5 10 10 5 5 15 15 5 5 11 11 12 12 18 18 10 10 18 18 10 10 12 12 13 13 19 19 11 11 19 19 11 11 13 13 3 3 8 8 4 4 9 9 6 6 32 32 7 7 33 33 1 1 8 8 2 2 9 9 18 18 36 36 19 19 37 37 3 3 3 20 20 20 4 4 4 21 21 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 18 26 26 26 19 19 27 27 27 12 12 22 22 13 13 23 23 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 10 10 10 10 12 12 12 12 18 18 18 18 11 11 11 11 13 13 13 13 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 8 20 44 45 46 9 21 47 48 49 8 16 20 24 9 17 21 25 10 14 10 14 10 14 11 15 11 15 11 15 8 30 8 30 16 32 16 32 9 31 9 31 17 33 17 33 6 30 6 30 3 16 3 16 1 20 1 20 7 31 7 31 4 17 4 17 2 21 2 21 14 34 14 34 15 35 15 35 12 34 12 34 13 35 13 35 22 36 22 36 23 37 23 37 3 24 3 24 4 25 4 25 38 39 40 38 39 40 41 42 43 41 42 43 -178.9257 1.2094 179.2743 61.4218 -62.7301 -179.727 0.2565 61.927 -62.1522 179.8775 -0.1319 179.7865 0.0713 -179.9302 -0.0029 179.9972 0.0183 -179.9552 49.7897 -131.3095 171.8996 -9.1995 -73.5604 105.3405 -124.0317 56.8854 112.5802 -66.5026 -1.9522 178.965 178.9368 -1.5127 0.0428 179.5933 -178.8677 1.1538 0.0468 -179.9318 -178.7041 1.2661 0.3708 -179.659 178.8563 -1.6246 -0.238 179.2811 -0.0818 -179.6451 179.7618 0.1984 179.9514 0.0334 0.097 -179.821 0.2768 -179.8504 -179.8748 -0.002 -0.2303 179.7983 179.7303 -0.241 179.9535 -0.0466 -0.0099 179.99 0.0304 -179.954 179.9922 0.0078 -179.8668 0.0462 0.0544 179.9675 -179.8207 0.2681 0.1793 -179.7319 -0.0951 179.9953 179.8832 -0.0265 -0.041 179.8667 -179.5495 0.3582 179.8007 -0.2324 -0.0539 179.9129 -179.9761 -0.0244 0.0061 179.9579 0.02 -179.9784 -179.9482 0.0534 -0.0201 179.953 -179.9738 -0.0007 -0.1327 119.6283 -119.9554 179.8658 -60.3732 60.0431 119.4791 -120.0706 -0.2574 -60.4955 59.9549 179.7681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 109444 LenC2= 16935 LenP2D= 51583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.29D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00232 0.00835 0.00837 0.00999 0.01017 0.01429 0.01453 0.01477 0.01629 0.01658 0.01669 0.01704 0.01726 0.01764 0.01805 0.01887 0.01902 0.01911 0.01935 0.01948 0.01965 0.02010 0.02016 0.02049 0.02075 0.02084 0.02087 0.02089 0.02094 0.02138 0.02145 0.02184 0.02200 0.02224 0.02276 0.04590 0.06368 0.07276 0.07321 0.07417 0.07431 0.09962 0.10103 0.10381 0.10604 0.10607 0.13340 0.13932 0.15987 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16014 0.16066 0.16107 0.16146 0.16229 0.17099 0.20830 0.21658 0.22421 0.23015 0.23502 0.23536 0.23617 0.23868 0.24413 0.24619 0.24731 0.24938 0.25000 0.25000 0.25000 0.25002 0.25124 0.25358 0.26118 0.27580 0.31398 0.31902 0.32200 0.32304 0.32384 0.32720 0.32959 0.33301 0.33318 0.33826 0.33839 0.33858 0.33905 0.33930 0.33966 0.34365 0.34372 0.34388 0.34478 0.34577 0.34647 0.34666 0.34682 0.34741 0.34943 0.35207 0.35820 0.36058 0.36764 0.38170 0.38496 0.38994 0.39132 0.39219 0.39481 0.39563 0.40850 0.41150 0.41503 0.42215 0.42901 0.45292 0.45312 0.47662 0.48032 0.48841 0.49489 0.49743 0.50201 0.51443 0.54134 0.56348 0.57170 RFO step: Lambda=-1.32111966D-08. 1 2 0.00106467 0.00000029 0.00000014 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 A85 A86 A87 A88 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 2.63305 2.77225 2.63616 2.77215 2.63401 2.54858 2.63282 2.54965 2.89157 2.88112 2.09543 2.09492 2.65020 2.70839 2.64648 2.71318 2.69493 2.73082 2.72825 2.69903 2.72896 2.72513 2.06810 2.06931 2.70097 2.70458 2.64024 2.07359 2.63660 2.07199 2.06783 2.06789 2.64235 2.64338 2.72008 2.06623 2.71898 2.06615 2.86474 2.86481 2.07984 2.09132 2.09115 2.09118 2.09117 2.07985 2.07749 2.09137 2.09159 2.09146 2.09145 2.07767 2.05667 2.05513 2.05466 2.05544 2.01494 1.88882 1.90005 1.90760 1.89752 1.84771 2.12148 2.08808 2.07305 2.11343 2.09586 2.07359 2.09788 2.15012 2.03518 2.09439 2.15190 2.03690 2.10906 2.10212 2.07198 2.11170 2.10308 2.06841 2.15570 2.06551 2.06198 2.15440 2.06583 2.06295 2.11899 2.07607 2.08812 2.11620 2.07410 2.09287 2.10539 2.05013 2.12765 2.10752 2.04886 2.12681 2.01305 2.18211 2.08802 2.01399 2.18113 2.08807 2.08422 2.12751 2.07145 2.08338 2.12791 2.07189 2.14859 2.04849 2.08610 2.14817 2.04821 2.08680 1.90959 1.94174 1.94189 1.89842 1.89922 1.87183 1.94155 1.94216 1.90942 1.87200 1.89853 1.89902 1.83371 1.93802 1.93801 1.91804 1.91920 1.91550 1.93825 1.93841 1.83459 1.91499 1.91820 1.91808 -3.13220 0.01061 3.13732 1.06459 -1.07176 -3.13937 0.00149 1.06855 -1.06759 -3.14108 -0.00032 3.13893 0.00005 3.14115 -0.00037 3.14159 0.00160 -3.13903 0.70473 -2.47372 2.84828 -0.33017 -1.43436 1.67037 -2.18240 0.98622 1.96723 -1.14732 -0.04196 3.12667 3.10132 -0.04810 -0.00373 3.13005 -3.10143 0.04149 0.00433 -3.13593 -3.10990 0.02982 0.00500 -3.13847 3.10847 -0.03977 -0.00670 3.12824 0.00098 -3.13292 -3.14103 0.00825 3.14054 0.00128 -0.00065 -3.13991 0.00348 -3.13927 -3.13853 0.00192 0.00056 -3.13919 3.13899 -0.00077 3.13743 -0.00453 -0.00120 3.14003 0.00397 -3.13694 -3.14069 0.00158 -3.14011 -0.00248 -0.00072 3.13691 -3.13904 0.00140 0.00290 -3.13985 -0.00209 -3.13954 3.13816 0.00071 0.00271 -3.13768 -3.13216 0.01064 3.13811 -0.00359 -0.00222 3.13927 -3.14133 -0.00083 -0.00050 3.14001 0.00124 -3.13985 -3.14026 0.00184 -0.00119 3.13942 3.14145 -0.00112 -0.01001 2.08803 -2.10914 3.13111 -1.05404 1.03198 2.09626 -2.10063 -0.00168 -1.04441 1.04189 3.14083 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00089 0.00077 0.00085 0.00086 0.00095 0.00032 0.00023 0.00038 0.00029 0.00029 0.00020 0.00009 0.00005 0.00000 -0.00003 -0.00009 -0.00010 -0.00001 -0.00002 -0.00010 -0.00012 -0.00001 -0.00003 0.00010 0.00009 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00006 -0.00003 0.00006 0.00007 0.00008 0.00008 0.00004 0.00005 0.00004 0.00006 0.00006 0.00006 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 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0.00003 -0.00005 0.00009 0.00007 0.00008 -0.00002 -0.00005 0.00007 -0.00001 0.00002 -0.00012 0.00005 -0.00007 -0.00026 -0.00028 -0.00024 -0.00026 -0.00032 -0.00033 0.00035 0.00036 0.00032 0.00033 0.00036 0.00038 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00005 0.00002 0.00005 -0.00005 -0.00003 -0.00004 -0.00002 -0.00007 0.00008 -0.00008 0.00006 -0.00002 0.00005 0.00000 0.00007 0.00002 0.00002 -0.00001 -0.00001 0.00008 0.00009 -0.00006 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00004 0.00008 0.00004 0.00000 -0.00004 -0.00005 0.00002 -0.00003 0.00005 -0.00006 0.00006 -0.00003 0.00010 0.00004 0.00003 0.00007 -0.00003 -0.00005 0.00000 0.00016 0.00020 0.00018 0.00004 0.00008 0.00006 0.00002 -0.00004 0.00004 -0.00002 -0.00004 0.00003 -0.00005 0.00004 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00006 -0.00001 -0.00002 0.00006 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00009 0.00004 0.00003 -0.00009 0.00001 0.00002 0.00003 0.00004 0.00000 -0.00007 0.00006 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00006 -0.00005 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00005 -0.00005 0.00000 0.00004 -0.00005 0.00002 -0.00008 0.00006 -0.00003 -0.00002 0.00004 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00003 -0.00003 -0.00004 0.00007 -0.00003 -0.00005 0.00008 -0.00003 0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00004 0.00000 -0.00003 -0.00003 0.00042 0.00040 -0.00046 -0.00046 -0.00047 0.00004 -0.00002 0.00011 0.00009 0.00010 -0.00002 -0.00006 0.00006 -0.00004 0.00001 -0.00015 0.00008 -0.00013 0.00054 0.00061 0.00053 0.00059 0.00054 0.00061 0.00067 0.00059 0.00069 0.00062 0.00065 0.00058 0.00006 0.00004 -0.00001 -0.00003 -0.00008 -0.00007 -0.00002 0.00000 -0.00008 -0.00012 0.00000 -0.00004 0.00010 0.00009 0.00003 0.00001 0.00002 0.00004 0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00001 0.00004 0.00005 0.00003 0.00004 -0.00006 -0.00001 -0.00004 0.00000 -0.00008 0.00009 -0.00009 0.00008 0.00001 0.00006 0.00002 0.00008 0.00002 0.00003 -0.00003 -0.00001 0.00009 0.00011 -0.00007 -0.00005 0.00003 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00007 0.00004 0.00000 -0.00002 -0.00006 0.00006 -0.00005 0.00006 -0.00009 0.00013 -0.00006 0.00016 0.00011 0.00011 0.00015 0.00001 0.00000 0.00004 0.00022 0.00026 0.00024 0.00002 0.00006 0.00004 2.63307 2.77221 2.63620 2.77212 2.63397 2.54861 2.63277 2.54970 2.89159 2.88110 2.09543 2.09492 2.65021 2.70837 2.64649 2.71315 2.69490 2.73088 2.72825 2.69901 2.72902 2.72510 2.06810 2.06931 2.70096 2.70458 2.64025 2.07359 2.63660 2.07200 2.06783 2.06789 2.64233 2.64339 2.72005 2.06622 2.71894 2.06614 2.86472 2.86480 2.07984 2.09131 2.09115 2.09117 2.09117 2.07985 2.07750 2.09136 2.09159 2.09145 2.09144 2.07768 2.05664 2.05522 2.05470 2.05547 2.01485 1.88883 1.90007 1.90763 1.89756 1.84771 2.12141 2.08813 2.07306 2.11344 2.09585 2.07360 2.09788 2.15018 2.03512 2.09439 2.15194 2.03686 2.10906 2.10209 2.07200 2.11170 2.10306 2.06842 2.15569 2.06553 2.06196 2.15440 2.06585 2.06293 2.11899 2.07611 2.08809 2.11621 2.07412 2.09283 2.10540 2.05018 2.12760 2.10752 2.04890 2.12676 2.01307 2.18203 2.08808 2.01396 2.18111 2.08811 2.08421 2.12748 2.07149 2.08338 2.12788 2.07192 2.14857 2.04845 2.08617 2.14815 2.04815 2.08688 1.90957 1.94177 1.94191 1.89842 1.89920 1.87183 1.94157 1.94219 1.90940 1.87201 1.89852 1.89900 1.83373 1.93802 1.93801 1.91803 1.91918 1.91550 1.93827 1.93841 1.83462 1.91499 1.91817 1.91805 -3.13179 0.01101 3.13687 1.06413 -1.07223 -3.13933 0.00148 1.06866 -1.06749 -3.14098 -0.00034 3.13887 0.00012 3.14110 -0.00036 3.14143 0.00168 -3.13917 0.70527 -2.47311 2.84881 -0.32958 -1.43382 1.67099 -2.18174 0.98682 1.96793 -1.14671 -0.04131 3.12724 3.10138 -0.04806 -0.00373 3.13002 -3.10151 0.04143 0.00431 -3.13594 -3.10998 0.02970 0.00499 -3.13852 3.10857 -0.03969 -0.00668 3.12825 0.00100 -3.13288 -3.14103 0.00828 3.14050 0.00128 -0.00069 -3.13990 0.00351 -3.13922 -3.13850 0.00196 0.00050 -3.13920 3.13894 -0.00077 3.13736 -0.00444 -0.00129 3.14010 0.00398 -3.13688 -3.14068 0.00166 -3.14009 -0.00245 -0.00075 3.13689 -3.13895 0.00150 0.00283 -3.13990 -0.00206 -3.13952 3.13818 0.00072 0.00272 -3.13768 -3.13214 0.01064 3.13812 -0.00358 -0.00222 3.13927 -3.14127 -0.00079 -0.00049 3.13999 0.00119 -3.13979 -3.14031 0.00190 -0.00128 3.13955 3.14139 -0.00097 -0.00990 2.08813 -2.10899 3.13111 -1.05404 1.03202 2.09648 -2.10037 -0.00145 -1.04439 1.04195 3.14087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.003444 0.001065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.429163e-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 R52 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 13 14 14 15 15 16 17 18 19 20 20 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 18 26 19 27 12 22 13 23 6 7 28 29 10 14 11 15 10 12 18 11 13 19 30 31 16 17 16 32 17 33 34 35 20 21 22 36 23 37 24 25 38 39 40 41 42 43 44 45 46 47 48 49 1.3933 1.467 1.395 1.467 1.3939 1.3487 1.3932 1.3492 1.5302 1.5246 1.1089 1.1086 1.4024 1.4332 1.4005 1.4358 1.4261 1.4451 1.4437 1.4283 1.4441 1.4421 1.0944 1.095 1.4293 1.4312 1.3972 1.0973 1.3952 1.0965 1.0943 1.0943 1.3983 1.3988 1.4394 1.0934 1.4388 1.0934 1.516 1.516 1.1006 1.1067 1.1066 1.1066 1.1066 1.1006 1.0994 1.1067 1.1068 1.1068 1.1067 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 A86 A87 A88 18 19 12 13 6 6 6 7 7 28 5 5 10 5 5 11 10 10 12 11 11 13 6 6 8 7 7 9 3 3 8 4 4 9 6 6 16 7 7 17 12 12 14 13 13 15 1 1 8 2 2 9 18 18 22 19 19 23 3 3 20 4 4 21 22 22 22 38 38 39 23 23 23 41 41 42 1 1 1 44 44 45 2 2 2 47 47 48 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 22 23 7 28 29 28 29 29 10 14 14 11 15 15 12 18 18 13 19 19 8 30 30 9 31 31 8 16 16 9 17 17 16 32 32 17 33 33 14 34 34 15 35 35 8 20 20 9 21 21 22 36 36 23 37 37 20 24 24 21 25 25 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 117.8388 117.7501 117.7233 117.768 115.4478 108.2213 108.865 109.2972 108.7197 105.8659 121.552 119.6379 118.7773 121.0904 120.0838 118.8081 120.1999 123.193 116.6071 119.9995 123.2946 116.7057 120.8403 120.4424 118.7158 120.9915 120.4975 118.511 123.5125 118.3448 118.1426 123.4381 118.3636 118.1984 121.4093 118.9502 119.6405 121.2494 118.837 119.9125 120.6302 117.4638 121.9056 120.7519 117.391 121.8571 115.3395 125.026 119.6345 115.393 124.9693 119.6377 119.4172 121.8975 118.6853 119.3691 121.9202 118.7107 123.1053 117.3701 119.5246 123.0813 117.3537 119.5649 109.4116 111.2535 111.2621 108.7716 108.8174 107.2478 111.2429 111.2777 109.4018 107.258 108.7778 108.8061 105.0637 111.0401 111.0398 109.8955 109.9619 109.7501 111.0535 111.0625 105.1141 109.7208 109.9045 109.8976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 18 18 18 27 27 19 19 19 22 22 12 12 23 23 13 13 7 7 28 28 29 29 6 6 28 28 29 29 5 5 14 14 5 5 10 10 5 5 15 15 5 5 11 11 12 12 18 18 10 10 18 18 10 10 12 12 13 13 19 19 11 11 19 19 11 11 13 13 3 3 8 8 4 4 9 9 6 6 32 32 7 7 33 33 1 1 8 8 2 2 9 9 18 18 36 36 19 19 37 37 3 3 3 20 20 20 4 4 4 21 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 18 18 26 26 26 19 19 27 27 27 12 12 22 22 13 13 23 23 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 10 10 10 10 12 12 12 12 18 18 18 18 11 11 11 11 13 13 13 13 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 8 20 44 45 46 9 21 47 48 49 8 16 20 24 9 17 21 25 10 14 10 14 10 14 11 15 11 15 11 15 8 30 8 30 16 32 16 32 9 31 9 31 17 33 17 33 6 30 6 30 3 16 3 16 1 20 1 20 7 31 7 31 4 17 4 17 2 21 2 21 14 34 14 34 15 35 15 35 12 34 12 34 13 35 13 35 22 36 22 36 23 37 23 37 3 24 3 24 4 25 4 25 38 39 40 38 39 40 41 42 43 41 42 -179.4619 0.608 179.7553 60.9967 -61.4073 -179.8728 0.0856 61.2236 -61.1682 -179.9705 -0.0185 179.8477 0.0029 179.9746 -0.0214 179.9997 0.0917 -179.8534 40.3781 -141.7337 163.1944 -18.9174 -82.1828 95.7053 -125.0426 56.5064 112.7141 -65.7369 -2.4043 179.1447 177.6923 -2.7557 -0.2135 179.3385 -177.699 2.3774 0.2478 -179.6757 -178.1841 1.7083 0.2863 -179.8214 178.1022 -2.2788 -0.3839 179.2351 0.0563 -179.5033 -179.968 0.4724 179.94 0.0735 -0.0373 -179.9038 0.1991 -179.8667 -179.8244 0.1098 0.0321 -179.8624 179.8506 -0.0438 179.7615 -0.2596 -0.0687 179.9102 0.2275 -179.7333 -179.9485 0.0907 -179.9148 -0.1421 -0.0413 179.7314 -179.8539 0.08 0.1662 -179.9 -0.1198 -179.8823 179.8032 0.0408 0.1553 -179.7756 -179.4597 0.6094 179.8002 -0.2055 -0.1271 179.8672 -179.9852 -0.0473 -0.0284 179.9095 0.0711 -179.9 -179.9234 0.1055 -0.0683 179.8756 179.9918 -0.0643 -0.5736 119.635 -120.8449 179.3991 -60.3922 59.1279 120.1067 -120.3571 -0.0965 -59.8404 59.6959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 AuxInfo=1/0/N:24,25,26,27,14,15,16,17,20,21,5,10,11,22,23,6,7,8,9,12,13,18,19,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:49OON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;;s6s8;s7s9;s3s8;s4s9;s6;s7;s12s14;s13s15;s1s8;s2s9;s18;s19;s3s20;s4s21;s22;s23;s1;s2;s5;s5;s10;s11;s14;s15;s16;s17;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.985483 0.000000 4.180546 9.869921 0.000000 7.227093 4.180745 9.610324 0.000000 5.103020 5.104397 5.723986 5.722281 0.000000 4.140046 6.176603 4.219003 6.454211 1.505908 0.000000 5.136869 4.139333 6.494946 4.217840 1.505524 2.510850 0.000000 2.341911 7.433269 2.468473 7.480921 3.819659 2.429353 4.369811 0.000000 6.058685 2.342702 8.472706 2.467344 3.819952 4.795932 2.428723 6.145624 0.000000 2.760964 6.128512 3.752747 6.412018 2.512250 1.379482 3.011227 1.421228 4.849930 0.000000 5.473987 2.762017 7.525351 3.753330 2.511588 3.607393 1.377749 5.218013 1.423006 3.829241 0.000000 3.637113 8.584782 1.393528 8.456443 4.331296 2.825896 5.133774 1.422745 7.183207 2.461091 6.179970 0.000000 6.304837 3.637938 8.485709 1.393058 4.330101 5.107905 2.825186 6.317758 1.422441 5.159509 2.462187 7.265016 0.000000 4.986128 7.525448 3.684040 7.564396 2.531544 1.429191 3.680733 2.807091 6.069857 2.430082 4.896794 2.428363 6.241993 0.000000 5.419653 4.987520 6.506930 3.683035 2.530724 3.059754 1.431201 4.603149 2.807752 3.482194 2.431304 5.242487 2.427935 3.953828 0.000000 4.800545 8.601307 2.429043 8.473751 3.800959 2.439404 4.830120 2.458645 7.127677 2.823217 6.022027 1.431355 7.210856 1.372377 4.947499 0.000000 5.990065 4.802594 7.536217 2.429772 3.799072 4.356725 2.439677 5.594617 2.459900 4.545679 2.824840 6.348295 1.432609 5.288564 1.370935 6.195202 0.000000 1.368250 7.873652 2.817531 7.907047 5.037008 3.772567 5.356553 1.443419 6.736657 2.524818 5.989734 2.437735 6.889025 4.248651 5.541453 3.753887 6.310609 0.000000 6.853170 1.369652 9.673849 2.816246 5.036587 6.049646 3.770602 7.271004 1.442228 5.994389 2.525162 8.404116 2.436837 7.375038 4.248113 8.426470 3.754268 7.711618 0.000000 2.448539 9.238944 2.437740 9.112246 6.255777 4.884152 6.652496 2.455344 8.077890 3.772347 7.349919 2.790168 8.146954 5.055612 6.730864 4.221480 7.485666 1.377219 9.059459 0.000000 7.696357 2.448990 10.660052 2.437499 6.255653 7.205458 4.883064 8.286538 2.454865 7.084640 3.773441 9.438222 2.790304 8.507274 5.055692 9.514278 4.222873 8.619263 1.377351 9.923535 0.000000 3.716426 10.133362 1.336818 9.878177 6.504003 5.020332 7.107478 2.799128 8.834084 4.218911 7.996674 2.349224 8.845201 4.776732 7.116152 3.647475 8.004758 2.413337 9.937489 1.435204 10.853933 0.000000 7.833160 3.716831 10.586693 1.336966 6.503220 7.335628 5.019426 8.338027 2.798452 7.224395 4.220024 9.416980 2.349346 8.544101 4.776410 9.488641 3.648739 8.669750 2.412765 9.909569 1.435029 10.784980 0.000000 4.972861 11.596525 2.424301 11.236249 7.967550 6.472679 8.584645 4.293625 10.294995 5.713051 9.485640 3.711289 10.253705 6.095142 8.530127 4.851728 9.380432 3.777212 11.389476 2.527254 12.269029 1.494526 12.156361 0.000000 8.995085 4.973402 11.828311 2.424454 7.966556 8.753815 6.471737 9.635185 4.292955 8.595082 5.714165 10.715079 3.711222 9.932265 6.094442 10.830832 4.852560 9.870826 3.777011 11.051778 2.527333 11.961511 1.494536 13.281488 0.000000 1.451199 7.727523 5.100261 7.942089 6.502163 5.589640 6.413141 3.690532 6.989454 4.210226 6.590798 4.850856 7.201563 6.414027 6.638610 6.123435 7.021825 2.415673 7.599751 2.865875 8.292915 4.297986 8.424771 5.250306 9.444059 0.000000 8.045173 1.451013 11.165633 5.098754 6.504214 7.564731 5.589018 8.711504 3.690367 7.450608 4.211335 9.909381 4.850427 8.921122 6.414939 9.979189 6.124554 9.037976 2.416023 10.381571 2.864282 11.354305 4.296279 12.795560 5.248577 8.623474 0.000000 6.118329 5.721571 6.183140 6.143540 1.112701 2.167720 2.138046 4.595119 4.392387 3.426356 3.173724 4.825299 4.783975 2.613486 2.854470 3.983676 4.130395 5.915650 5.620928 7.049114 6.798055 7.117797 6.978498 8.532191 8.412629 7.538621 7.105875 0.000000 5.274179 4.791463 6.165176 6.234425 1.113141 2.138582 2.167414 4.202811 4.038025 2.900767 2.617183 4.797588 4.857768 3.147183 3.462529 4.346600 4.604899 5.321344 5.025345 6.562096 6.346663 6.883475 6.828305 8.345035 8.320094 6.622650 6.094706 1.762964 0.000000 2.415760 5.280241 4.629379 5.794984 2.746404 2.159426 2.814002 2.165941 4.164434 1.092788 3.269561 3.440472 4.599347 3.433357 3.419212 3.915859 4.259564 2.750569 5.172453 4.119667 6.242647 4.865513 6.473596 6.343864 7.836972 3.769155 6.549175 3.814920 2.959440 0.000000 5.659758 2.408952 7.819916 4.624063 2.754040 3.894257 2.161461 5.487891 2.161499 4.094723 1.091127 6.474401 3.436855 5.193547 3.436053 6.326458 3.915698 6.227451 2.743241 7.597015 4.112701 8.273245 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AuxInfo=1/0/N:24,25,26,27,14,15,16,17,20,21,5,10,11,22,23,6,7,8,9,12,13,18,19,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:49OON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;;s6s8;s7s9;s3s8;s4s9;s6;s7;s12s14;s13s15;s1s8;s2s9;s18;s19;s3s20;s4s21;s22;s23;s1;s2;s5;s5;s10;s11;s14;s15;s16;s17;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.287717 0.000000 4.255394 10.095763 0.000000 7.214230 4.255567 9.922907 0.000000 5.203388 5.191796 5.793833 5.787770 0.000000 4.223839 6.319156 4.265320 6.595749 1.530154 0.000000 5.184094 4.225436 6.641690 4.264223 1.524624 2.582769 0.000000 2.397426 7.652977 2.501062 7.632048 3.872940 2.459904 4.446913 0.000000 6.170778 2.398111 8.701027 2.498770 3.865779 4.909802 2.461929 6.296409 0.000000 2.821561 6.336188 3.785661 6.494976 2.560074 1.402427 3.055829 1.426094 4.962473 0.000000 5.621228 2.825108 7.697060 3.784034 2.547730 3.700138 1.400459 5.350859 1.428263 3.944166 0.000000 3.705500 8.797147 1.393857 8.730252 4.401477 2.872299 5.273069 1.445086 7.391409 2.489034 6.341885 0.000000 6.312698 3.706233 8.771074 1.393226 4.395915 5.247682 2.871852 6.464046 1.444106 5.244770 2.487550 7.521505 0.000000 5.059407 7.648565 3.708922 7.822471 2.562126 1.433220 3.809911 2.823652 6.233311 2.440525 5.007120 2.455559 6.486646 0.000000 5.335119 5.063938 6.723912 3.709048 2.565225 3.158869 1.435751 4.665770 2.827950 3.475013 2.441413 5.442428 2.457043 4.199150 0.000000 4.862927 8.761770 2.424342 8.784222 3.856783 2.468458 4.983006 2.465675 7.331446 2.836724 6.165562 1.429290 7.500056 1.397154 5.217817 0.000000 5.899166 4.865165 7.821759 2.425688 3.854505 4.487327 2.467067 5.699792 2.467187 4.574607 2.834615 6.604472 1.431201 5.571324 1.395228 6.519886 0.000000 1.393350 8.117167 2.864155 7.995008 5.084167 3.799454 5.401042 1.443730 6.863560 2.524367 6.111481 2.457930 6.975757 4.266075 5.528066 3.762742 6.329176 0.000000 7.026595 1.394997 9.895464 2.862663 5.073544 6.153703 3.799716 7.435965 1.442079 6.125966 2.526026 8.603069 2.456997 7.504895 4.268732 8.599809 3.763616 7.875663 0.000000 2.476490 9.502623 2.451795 9.275003 6.312159 4.915844 6.730033 2.456806 8.248276 3.782117 7.497402 2.783393 8.298487 5.068650 6.779398 4.212681 7.579149 1.398271 9.263113 0.000000 7.834360 2.477798 10.921177 2.451495 6.303436 7.324731 4.916933 8.460097 2.455880 7.212455 3.784198 9.668296 2.783797 8.675207 5.071760 9.730892 4.214997 8.780520 1.398817 10.138007 0.000000 3.764835 10.380592 1.348651 10.139552 6.572548 5.064693 7.229500 2.819134 9.045310 4.243423 8.163282 2.347488 9.083445 4.802469 7.267275 3.646956 8.217954 2.450341 10.159475 1.439406 11.105548 0.000000 7.888518 3.765500 10.894297 1.349219 6.565545 7.474890 5.065021 8.509299 2.817592 7.334222 4.243907 9.685468 2.347980 8.773300 4.804385 9.771692 3.649340 8.799803 2.449703 10.109020 1.438823 11.059345 0.000000 5.029240 11.865569 2.448842 11.548417 8.057521 6.538608 8.735396 4.335084 10.539350 5.759081 9.677395 3.730232 10.535351 6.142725 8.722369 4.872176 9.641643 3.833058 11.643516 2.553555 12.560303 1.515953 12.479576 0.000000 9.044584 5.030594 12.180365 2.449140 8.050713 8.917438 6.538575 9.828493 4.333579 8.720446 5.759553 11.019943 3.730286 10.199184 6.143548 11.157290 4.873760 10.016315 3.833138 11.275720 2.553615 12.274192 1.515995 13.650238 0.000000 1.467013 8.111365 5.155894 7.939403 6.630144 5.690694 6.489552 3.747083 7.144832 4.288329 6.782478 4.907773 7.225919 6.494196 6.563249 6.180319 6.929674 2.450029 7.838683 2.885003 8.489471 4.323430 8.510085 5.271654 9.513813 0.000000 8.403043 1.466957 11.415423 5.154185 6.618800 7.732249 5.692306 8.965264 3.746455 7.692846 4.291909 10.144901 4.907067 9.058409 6.498069 10.153170 6.181546 9.327579 2.450236 10.690868 2.883759 11.634646 4.321609 13.096719 5.270586 9.079465 0.000000 6.175590 5.816325 6.208536 6.214154 1.108853 2.152210 2.161342 4.603560 4.445242 3.429791 3.215143 4.853198 4.855618 2.619973 2.895892 4.010990 4.193430 5.917645 5.665856 7.056858 6.852489 7.140055 7.046974 8.576337 8.502457 7.620319 7.227877 0.000000 5.475420 4.828034 6.220266 6.256843 1.108585 2.160392 2.153676 4.293571 4.034900 3.010807 2.608300 4.855202 4.878673 3.107787 3.466241 4.344919 4.620106 5.432571 5.011585 6.666187 6.347953 6.964459 6.843730 8.440000 8.357185 6.861377 6.169681 1.769361 0.000000 2.474808 5.520003 4.669951 5.747995 2.781576 2.172505 2.782587 2.175125 4.217268 1.094391 3.361157 3.471965 4.558409 3.441607 3.252368 3.930987 4.115527 2.753536 5.281240 4.141028 6.321707 4.898663 6.486655 6.397990 7.856062 3.862512 6.834986 3.809281 3.114344 0.000000 5.895014 2.475838 7.940048 4.667689 2.767477 3.954564 2.171851 5.621269 2.175341 4.231163 1.095033 6.589117 3.470114 5.220747 3.443714 6.387796 3.929529 6.383247 2.753329 7.759772 4.141397 8.415751 4.897868 9.924260 6.397500 7.042367 3.864703 3.457762 2.361784 3.674106 0.000000 6.131289 7.915044 4.584583 8.154115 2.746464 2.186477 4.086723 3.920920 6.537050 3.429349 5.281953 3.447677 6.809516 1.097299 4.499808 2.161599 5.888571 5.363329 7.803207 6.136402 8.990753 5.769372 9.103896 7.033170 10.536561 7.575549 9.319949 2.356738 3.241270 4.344187 5.457544 0.000000 5.375140 6.134247 6.125090 4.586392 2.752678 2.951682 2.186813 4.359463 3.924315 3.376872 3.428138 4.906983 3.450082 3.688753 1.096452 4.595288 2.162087 5.318827 5.365128 6.443760 6.139423 6.758726 5.772231 8.160522 7.035253 6.642538 7.578075 2.869531 3.818258 3.461798 4.344010 3.968199 0.000000 5.820743 9.766092 2.608292 9.750218 4.744052 3.470330 5.935034 3.447007 8.332010 3.930785 7.149574 2.163990 8.470702 2.182995 6.120803 1.094250 7.431476 4.619744 9.616041 4.816635 10.752051 3.951652 10.770414 4.916513 12.149047 7.068073 11.159193 4.713116 5.206151 5.024931 7.354956 2.518287 5.407504 0.000000 6.360250 5.822362 8.157723 2.608939 4.744590 5.205627 3.469520 6.203081 3.447563 5.239720 3.928692 7.035867 2.164905 6.155283 2.180774 6.988239 1.094280 6.751907 4.619737 7.902744 4.817776 8.513691 3.952968 9.866670 4.916804 7.293486 7.068343 4.983066 5.601133 4.849389 5.023485 6.469217 2.519674 7.839524 0.000000 2.783875 10.043384 3.414407 9.760952 7.256023 5.915854 7.556259 3.464364 8.864412 4.698866 8.222720 3.875030 8.884993 6.148648 7.568611 5.304144 8.242100 2.183209 9.793455 1.093401 10.585641 2.185934 10.538649 2.735077 11.624086 2.596782 11.156025 8.051976 7.579680 4.886758 8.482892 7.222274 7.289229 5.877730 8.519278 0.000000 8.629418 2.784763 11.864961 3.414453 7.246412 8.288053 5.916885 9.382705 3.463381 8.147398 4.701156 10.621370 3.875420 9.651754 6.151765 10.708943 5.306449 9.642553 2.183903 10.992918 1.093359 12.008100 2.185656 13.453335 2.735811 9.189691 2.595029 7.804221 7.187791 7.222818 4.887278 9.963586 7.225218 11.738207 5.878925 11.391685 0.000000 5.890860 12.440852 2.506878 12.134502 8.300276 6.771513 9.107964 4.812745 11.072993 6.195843 10.134901 3.899241 11.070493 6.146613 9.097965 4.785219 10.101449 4.598829 12.232935 3.458335 13.196800 2.149065 13.112910 1.100605 14.319383 6.278913 13.712447 8.695144 8.696168 6.964428 10.372440 6.917242 8.450349 4.583384 10.319072 3.798431 14.119095 0.000000 5.257838 12.281551 3.186999 11.622137 8.607578 7.105245 9.139826 4.848198 10.839128 6.254003 10.091743 4.382103 10.703377 6.784079 8.970901 5.553906 9.776496 4.189793 11.952607 2.873033 12.774163 2.176958 12.584509 1.106678 13.671936 5.315540 13.512396 9.133919 9.080630 6.811300 10.432098 7.690424 8.380030 5.629562 9.889973 2.793175 13.674774 1.794429 0.000000 5.246860 12.151192 3.194085 12.113964 8.600118 7.108834 9.294530 4.847760 11.005133 6.254186 10.131343 4.387112 11.101354 6.792257 9.399366 5.563197 10.309501 4.183122 12.023621 2.864541 12.957828 2.176998 12.964839 1.106589 14.139723 5.303652 13.313552 9.190066 8.864041 6.810916 10.286366 7.701378 8.927219 5.643366 10.599434 2.779001 13.798930 1.794871 1.781992 0.000000 9.997990 5.253819 13.038857 3.189929 8.589011 9.583415 7.104347 10.675240 4.845451 9.501348 6.252850 11.834505 4.383420 10.844280 6.787167 11.879449 5.558677 10.943231 4.186572 12.231554 2.869400 13.196568 2.176805 14.598586 1.106604 10.519384 5.309077 8.956472 8.838163 8.663420 6.808747 11.095354 7.697003 12.853487 5.635554 12.618438 2.788229 15.238132 14.656033 15.093305 0.000000 9.054429 5.254479 12.470197 3.191762 8.604604 9.387244 7.110422 10.090430 4.848202 9.046468 6.257548 11.356737 4.386244 10.720004 6.791546 11.613315 5.561851 10.134060 4.187606 11.363760 2.868958 12.454090 2.177239 13.797493 1.106602 9.367946 5.309000 9.162364 8.849749 8.106787 6.813720 11.140752 7.699297 12.638181 5.638008 11.618774 2.786249 14.531842 13.795679 14.220195 1.782060 0.000000 9.164899 5.891720 12.160323 2.506678 8.294010 9.069475 6.770268 9.904505 4.810521 8.866206 6.194872 11.046088 3.898462 10.287529 6.145659 11.191381 4.785616 10.079911 4.598176 11.284813 3.458077 12.247391 2.148980 13.583542 1.100610 9.617918 6.277569 8.693570 8.732410 8.059091 6.962829 10.627757 6.918082 12.150996 4.582543 11.624020 3.799011 14.237479 13.531152 14.133532 1.794442 1.794758 0.000000 2.049152 7.519198 6.136145 7.405109 6.780459 6.059293 6.433902 4.445865 6.704536 4.682639 6.516683 5.735302 6.812159 7.040248 6.529503 6.911535 6.716214 3.322238 7.238683 3.954174 7.786675 5.385871 7.842548 6.370197 8.775579 1.099361 8.380463 7.819333 6.957697 4.017211 6.765964 8.087489 6.773953 7.865838 7.104067 3.691297 8.410867 7.371595 6.399202 6.386744 9.781940 8.539210 8.934040 0.000000 2.131360 8.875183 5.198085 8.207129 7.190434 6.174270 7.000681 4.111106 7.694764 4.798841 7.411852 5.123220 7.579890 6.870729 6.860481 6.441419 7.155785 2.770590 8.462735 2.874995 9.017326 4.250541 8.871519 5.029256 9.786561 1.106703 9.876878 8.114215 7.558130 4.476555 7.794803 7.954093 6.819646 7.259497 7.360342 2.396272 9.754434 6.062320 4.848170 5.159181 10.831432 9.651212 9.770545 1.805953 0.000000 2.131449 8.707814 5.200898 8.915955 7.189984 6.185575 7.216079 4.118390 7.946009 4.809312 7.480393 5.129363 8.155495 6.882009 7.431248 6.450213 7.891748 2.773525 8.581230 2.872948 9.297274 4.249755 9.428352 5.024743 10.457093 1.106823 9.616169 8.185044 7.301434 4.490769 7.609391 7.966995 7.500436 7.268559 8.314917 2.388482 9.948575 6.056138 5.165903 4.831856 11.441836 10.276401 10.617831 1.806784 1.810441 0.000000 9.314553 2.131517 12.226791 5.197445 7.170451 8.392319 6.178619 9.782087 4.112861 8.463084 4.805080 10.923669 5.124798 9.684470 6.878465 10.845502 6.446214 10.210930 2.771980 11.590252 2.872847 12.501435 4.248096 13.980688 5.025550 10.022675 1.106754 7.654089 6.780546 7.640598 4.482632 9.858361 7.962612 11.828554 7.263721 12.084396 2.391271 14.569328 14.378746 14.247201 4.839067 5.161359 6.057616 9.324131 10.772793 10.610624 0.000000 8.274543 2.131623 11.606427 5.196809 7.187224 8.161761 6.183456 9.127660 4.114029 7.938433 4.809122 10.393553 5.125166 9.540653 6.880545 10.546413 6.446776 9.322055 2.771724 10.653268 2.871120 11.700057 4.246947 13.126260 5.024696 8.784259 1.106747 7.895577 6.793843 6.990449 4.488322 9.908015 7.962522 11.588252 7.263487 11.017222 2.388534 13.814809 13.484343 13.301622 5.161095 4.838240 6.056667 7.986639 9.563645 9.319048 1.810095 0.000000 8.642844 2.049840 11.515757 6.135578 6.771378 7.874256 6.063514 9.125185 4.447380 7.875618 4.688726 10.257246 5.736235 9.147879 7.046653 10.234667 6.914567 9.514672 3.323660 10.854906 3.953569 11.758864 5.384783 13.207324 6.369317 9.338495 1.099455 7.378298 6.156326 7.074124 4.022264 9.381308 8.092287 11.213718 7.867935 11.334188 3.689409 13.798404 13.699306 13.361601 6.392427 6.392206 7.370609 8.681541 10.214460 9.766402 1.806170 1.806088 0.000000 0.3609203 0.0793236 0.0749392 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= 297 297 297 297 297 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 21321 NPrTT= 109444 LenC2= 16785 LenP2D= 50942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.63D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 296 296 296 296 296 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1147.69209053538 -1147.81649316704 -0.124402631661 -1148.00425435865 -0.187761191606 -1147.41623802507 0.588016333586 -1148.01225466285 -0.596016637784 -1148.08107422607 -0.068819563223 -1148.08149681292 -0.000422586851 -1148.08157430443 -0.000077491508 -1148.08157766648 -0.000003362047 -1148.08167698867 -0.000099322195 -1148.08168797137 -0.000010982696 -1148.08168168388 0.000006287490 -1148.08168914545 -0.000007461575 -1148.08168937382 -0.000000228368 -1148.08168937709 -0.000000003265 -1148.08168937727 -0.000000000183 -1148.08168937729 -0.000000000015 -1148.08168937730 -0.000000000014 -1148.08168938 18 1.143440432439e+03 -7.174339157346e+03 2.632293213126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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. 6.98862448e-01 2.15176537e+00 -5.26399642e-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 49 8 8 7 7 6 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 1 1 1 1 0.008415101 0.005270058 -0.001260741 -0.003858650 0.001950606 -0.009185055 -0.000284865 -0.011555468 -0.004128646 -0.005963638 -0.008609122 0.006673072 0.004189291 -0.003650657 -0.013444663 0.000145776 -0.015831771 -0.007155681 -0.005229748 -0.006808871 -0.000403849 -0.000226529 0.002852862 0.001175623 0.002818209 0.003033657 -0.000523426 -0.004272579 0.015007539 0.007202675 0.011159980 0.011219905 -0.003603839 -0.010389047 -0.007468416 0.001003336 0.004389457 -0.002578056 0.011149434 0.013294800 -0.000295008 -0.005464810 -0.011752036 -0.004762206 -0.009298266 -0.018369527 0.002451239 0.007867819 0.013853718 0.005523779 0.010956241 0.013228966 -0.010646032 -0.009703201 -0.015807637 -0.011268252 -0.003436581 -0.008735180 -0.004346148 0.001882807 0.004796784 -0.001322228 0.009450846 0.002744984 0.000491591 -0.000947704 -0.001741627 0.000170185 -0.002698238 -0.012149762 -0.005194942 0.002747182 0.006583955 -0.001228616 0.011831559 0.013020077 0.000833157 -0.004606884 -0.009199183 -0.002388437 -0.009650194 -0.003911998 0.001222606 0.001757651 0.002901368 0.000198421 0.003242496 0.001310472 -0.000003865 -0.000146576 -0.001447684 -0.000172905 -0.002321998 0.001670203 -0.003522437 -0.001925099 -0.002002427 -0.002261644 0.001222232 -0.002316219 -0.000734369 0.000711846 0.001372227 -0.000140102 0.001906796 -0.002467803 0.006641588 0.003523179 0.005257398 0.005542189 -0.002092515 0.003923864 -0.000248013 -0.001614999 -0.000219996 0.002968073 0.004989173 -0.002540274 0.005239002 -0.000807718 0.005118011 0.001017455 -0.002598816 0.001218939 0.005804706 -0.000011896 -0.003094460 -0.001048304 -0.002749701 -0.002576739 0.006973991 0.003735222 -0.003022498 0.002017262 0.007565625 -0.006505203 0.005736957 -0.000929970 0.008464190 0.000528302 -0.000745602 0.002724809 0.007547791 0.003142529 0.005482729 0.005842950 -0.002280671 0.018369527 0.006261572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1148.09232257085 -1148.09235904871 -0.000036477868 -1148.09235872918 0.000000319532 -1148.09235922692 -0.000000497740 -1148.09235925368 -0.000000026761 -1148.09235925989 -0.000000006204 -1148.09235926012 -0.000000000236 -1148.09235926026 -0.000000000140 -1148.09235926019 0.000000000067 -1148.09235926 9 1.142411481827e+03 -7.116475516851e+03 2.603950809690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807155 -18.804593 -13.981629 -13.980142 -9.977971 -9.976097 -9.961419 -9.958570 -9.943249 -9.941799 -9.933855 -9.932473 -9.916800 -9.915321 -9.913617 -9.913081 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0.146884 0.150091 0.152366 0.153655 0.154505 0.157189 0.158648 0.161294 0.165402 0.171572 0.175234 0.178045 0.181684 0.185609 0.190693 0.194478 0.194818 0.196318 0.205360 0.214595 0.218819 0.221082 0.223291 0.227269 0.236900 0.241629 0.245728 0.252063 0.254649 0.259793 0.263061 0.264057 0.267357 0.273010 0.276465 0.279975 0.283315 0.287879 0.289356 0.294771 0.302971 0.304859 0.309144 0.317475 0.321723 0.324168 0.328089 0.331508 0.338231 0.343196 0.344440 0.348575 0.357662 0.358426 0.361118 0.368021 0.369097 0.371470 0.378039 0.378525 0.386470 0.387735 0.392672 0.394568 0.403434 0.406360 0.412807 0.415694 0.419039 0.421174 0.423807 0.428100 0.432873 0.439776 0.446187 0.453760 0.472605 0.473576 0.476565 0.483209 0.495890 0.504503 0.511776 0.517787 0.530200 0.537067 0.545653 0.553552 0.554271 0.559757 0.569159 0.571345 0.592237 0.617803 0.630069 0.635818 0.646687 0.659402 0.662200 0.672380 0.677463 0.686339 0.689879 0.694824 0.705397 0.712520 0.727480 0.759710 0.771170 0.785156 0.788729 0.792400 0.797477 0.807011 0.811650 0.825247 0.833243 0.838365 0.856273 0.874476 0.877477 0.886521 0.917047 0.924789 0.946401 0.961598 0.966802 0.974416 0.986458 0.998228 1.002662 1.005786 1.008123 1.014116 1.030102 1.036382 1.038968 1.042583 1.060806 1.068526 1.071269 1.071534 1.072960 1.082843 1.117492 1.139848 1.143370 1.153119 1.155261 1.163562 1.172033 1.185657 1.193808 1.219226 1.225330 1.229391 1.241944 1.286947 1.292388 1.364347 1.366694 1.398796 1.416073 1.429835 1.466257 1.489341 1.491760 1.505173 1.771869 1.775189 22.282972 22.343853 22.491195 22.496499 22.502401 22.505077 22.545005 22.548779 22.582219 22.604442 22.626625 22.631492 22.640469 22.642441 22.686391 22.693672 22.703509 22.742048 22.745238 22.753749 22.760847 22.801514 22.804250 31.572785 31.573719 41.543998 41.546708 29.116351 29.116292 22.045613 22.045625 15.955308 15.955228 15.958260 15.958252 15.956156 15.956153 15.953707 15.953716 15.951951 15.951940 15.955183 15.955343 15.952963 15.952942 15.955523 15.954497 15.954202 15.953297 15.952767 15.953863 15.954036 15.955385 15.955388 2.542621 2.543037 1.803682 1.804142 1.513878 1.572835 1.745184 1.739857 1.550678 1.590196 1.592588 1.652919 1.636239 1.621732 1.528721 1.564494 1.624031 1.536030 1.526207 1.641189 1.572890 1.658931 1.568872 1.384135 1.406934 1.434430 1.453930 1.530654 1.466369 1.172550 1.173726 1.320416 1.350149 1.272065 1.306284 1.266965 1.360031 1.348548 1.040741 1.237709 1.042456 1.346611 1.326152 1.272147 1.190266 1.339948 1.193695 1.250193 1.203495 1.193620 1.480558 1.564175 1.415919 1.479619 1.461067 1.634728 1.962758 1.922515 1.345738 1.207767 1.588386 1.576362 1.226580 1.248975 1.901333 1.772073 1.628130 1.493946 1.580902 1.629373 1.476630 1.490176 1.642632 1.663387 1.946759 1.947631 1.666898 1.670486 1.136819 1.135357 1.180133 1.179027 1.280263 1.265895 1.179633 1.270346 1.289550 1.725176 1.827286 1.387256 1.402995 1.288161 1.108131 1.335459 1.208417 1.148880 1.220223 1.185807 1.348571 1.375451 1.407185 1.443872 1.457781 1.333797 1.628066 1.644432 1.191768 1.133958 1.389057 1.701968 1.155646 1.251308 1.167878 1.448769 1.538472 1.454595 1.376855 1.438750 1.726685 1.425324 1.274977 1.246272 1.351079 1.499218 1.408468 1.686969 1.726596 1.527778 1.658567 1.567288 1.388668 1.303825 1.550292 1.916182 1.376219 1.445725 1.888533 1.854493 1.851755 1.937067 1.918360 1.716172 2.108538 1.830361 2.081189 1.838501 1.764848 1.994858 1.772571 1.710243 1.931054 1.702806 1.883997 1.750213 1.848659 1.843543 2.000106 2.205930 2.042264 1.979811 1.824917 1.817307 2.125365 1.833899 2.108843 1.930354 1.665482 1.882386 1.922362 2.223302 2.230436 1.773117 2.200819 1.962327 2.201798 2.116320 2.053553 2.836868 2.057058 2.644114 2.510101 2.792303 2.008393 2.058385 2.574551 3.334631 2.361754 2.699328 3.205998 2.923838 2.269402 2.108911 2.096092 2.121706 2.246204 2.137787 2.051293 2.303238 2.379926 2.439752 2.309224 2.614635 2.558844 2.585218 2.404965 2.389954 2.287238 2.402595 2.667046 2.839260 2.923890 2.751055 2.743178 2.852625 2.889785 2.822655 2.786818 2.704817 2.834361 2.846486 2.869765 2.836045 2.884367 2.888621 2.788597 2.500277 2.509227 2.783508 2.826204 2.744704 2.543731 2.649298 2.541400 2.891231 2.753041 2.813829 2.858955 2.774302 2.865425 2.769933 2.937457 2.990938 3.058883 2.844554 2.786892 2.863711 2.766130 2.614807 2.605261 2.939219 2.940492 3.002271 2.888079 2.950126 3.199649 3.922399 3.267366 3.575200 5.391679 5.390831 57.410906 57.408697 57.411800 57.411133 57.391221 57.390903 57.413617 57.412774 57.411590 57.406949 57.404864 57.407474 57.389537 57.389693 57.404278 57.399469 57.388767 57.396398 57.393888 57.396907 57.394145 57.384239 57.383630 80.068340 80.068322 105.842141 105.842178 1.142411481827D+03 PT7837.100S 2018-02-28T22:26:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N N C 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 H H H 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13232 0.85937 0.94495 0.90122 1.17273 1.02510 1.23406 0.38392 0.20619 0.40980 1.13232 0.85937 0.94461 0.90130 1.19022 1.16508 1.07659 0.37933 0.34173 0.28285 1.15977 0.83027 0.88660 0.76263 1.00040 1.04078 0.88192 0.08166 0.18881 0.20534 1.15977 0.83026 0.88663 0.76288 0.89767 0.92251 1.10272 0.02409 0.17118 0.28070 1.17421 0.81409 0.71730 0.74536 0.86301 0.93202 0.90193 0.10661 0.27592 0.20069 1.17441 0.81396 0.75388 0.41014 0.88612 0.89088 0.80014 -0.09244 -0.25920 0.09603 1.17440 0.81394 0.75401 0.40985 0.85804 0.83121 0.88921 -0.00906 -0.01923 -0.22925 1.17428 0.81376 0.74948 0.45598 0.92170 0.88142 0.82723 -0.15050 -0.07446 0.15179 1.17428 0.81376 0.74910 0.45596 0.87720 0.84678 0.90674 0.00850 0.07351 -0.14619 1.17433 0.81387 0.74541 0.60988 0.91486 0.91005 0.80284 0.14572 0.19826 0.20061 1.17434 0.81391 0.74591 0.60125 0.86214 0.83985 0.92345 0.18909 0.20688 0.23908 1.17438 0.81381 0.76358 0.42010 0.85790 0.90494 0.81644 0.12915 0.04488 0.16666 1.17438 0.81380 0.76322 0.42742 0.85458 0.84904 0.87506 0.09501 0.10890 0.12657 1.17439 0.81401 0.75070 0.57397 0.91357 0.89641 0.80166 0.11103 0.17846 0.23867 1.17439 0.81399 0.75169 0.56513 0.88008 0.83612 0.89609 0.16055 0.23286 0.04721 1.17439 0.81398 0.75359 0.55115 0.92700 0.89437 0.78966 0.07376 0.16349 0.19224 1.17439 0.81398 0.75381 0.55477 0.86080 0.82357 0.92759 0.08441 0.17344 0.17208 1.17446 0.81380 0.77579 0.31494 0.87781 0.82271 0.82826 0.00212 -0.01865 0.12681 1.17446 0.81381 0.77581 0.31259 0.91266 0.84169 0.77440 0.02133 0.06987 0.01828 1.17426 0.81403 0.73986 0.54937 0.89624 0.90885 0.85081 0.07099 0.17885 0.27490 1.17426 0.81403 0.73980 0.54900 0.88765 0.87296 0.89507 0.20815 0.25211 0.06665 1.17446 0.81400 0.76956 0.37815 0.90921 0.85207 0.77733 -0.05353 0.09481 0.14578 1.17446 0.81400 0.76947 0.37717 0.84654 0.80296 0.88934 -0.00413 0.11652 0.07455 1.17420 0.81428 0.72556 0.72274 0.87198 0.94214 0.91874 0.16038 0.25170 0.20987 1.17420 0.81428 0.72554 0.72280 0.89529 0.92575 0.91184 0.18300 0.22190 0.21710 1.17435 0.81431 0.74908 0.68742 0.96442 0.77195 0.89776 0.21282 0.10494 0.15298 1.17435 0.81431 0.74899 0.68726 0.85184 0.83981 0.94238 0.13710 0.12750 0.20686 0.51029 0.26675 0.51031 0.25445 0.51154 0.20748 0.51331 0.21703 0.51621 0.24841 0.51492 0.23951 0.51273 0.22696 0.51265 0.22728 0.51411 0.24621 0.51416 0.24618 0.50705 0.23769 0.50737 0.26753 0.50751 0.26828 0.50744 0.26763 0.50754 0.26849 0.50700 0.23732 0.51263 0.23816 0.51113 0.26187 0.51128 0.26371 0.51117 0.26200 0.51125 0.26267 0.51278 0.23969 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N N C 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 H H H H -0.269647 -0.273403 -0.038170 -0.038402 -0.731144 0.526095 0.526869 0.249319 0.240362 -0.515819 -0.595898 -0.091847 -0.087985 -0.452869 -0.358095 -0.333627 -0.338834 0.281954 0.285105 -0.458161 -0.459690 0.138156 0.139124 -0.791584 -0.791706 -0.530032 -0.530398 0.222964 0.235240 0.280976 0.269656 0.235388 0.245563 0.260314 0.260064 0.239683 0.239662 0.255266 0.225100 0.224205 0.224932 0.223973 0.255682 0.249211 0.226994 0.225010 0.226828 0.226079 0.247538 0.00000 7.54140234e-01 2.00443702e+00 -4.19208656e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9168 5.0948 -1.0655 5.5467 -142.7343 -138.8909 -152.2731 1.6694 -20.2087 4.3140 1.8985 5.7418 -7.6403 1.6694 -20.2087 4.3140 165.3822 17.6655 -47.6019 21.1424 181.1121 -12.4664 9.4455 14.0049 -17.6273 -50.1035 -14501.1820 -2230.4541 -1838.3934 -704.7952 -266.6518 -818.2419 -158.7078 114.1512 -253.0292 -2733.2259 -2774.7623 -619.1544 -84.8033 -15.1472 -229.3387 0 -1148.0923593 6.225E-9 1.034E-5 1.4114799,4.2689053,-5.6803852,1.2411504,-15.0246393,3.2073219 C01 [X(C23H22N2O2)] 0.7541402 2.004437 -0.4192087 @ -0.000015656 0.000019341 -0.000001679 0.000016129 0.000009319 -0.000005849 0.000025225 -0.000006615 -0.000007682 -0.000025996 -0.000007600 -0.000014396 0.000007239 0.000007394 0.000018462 -0.000005015 -0.000004844 0.000001988 -0.000005741 -0.000004196 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0.000005157 -0.000006508 0.000004830 -0.000002773 0.000002003 0.000000450 0.000006182 0.000002235 0.000000534 -0.000005321 0.000000531 -0.000008821 -0.000000333 -0.000001725 0.000006180 -0.000002052 -0.000001965 0.000002682 -0.000003952 -0.000005089 0.000002254 -0.000000596 0.000005736 -0.000002370 0.000001710 0.000006377 -0.000000703 0.000003522 0.000008538 -0.000003365 0.000000355 0.000005542 -0.000000515 0.000000955 0.000002966 -0.000004938 0.000002860 0.000000354 -0.000003007 -0.000005100 0.000001366 -0.000009598 -0.000002957 -0.000002440 -0.000010955 0.000000376 0.000001630 -0.000009423 336.25829999999974 AuxInfo=1/0/N:24,25,26,27,14,15,16,17,20,21,5,10,11,22,23,6,7,8,9,12,13,18,19,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:49OON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;;s6s8;s7s9;s3s8;s4s9;s6;s7;s12s14;s13s15;s1s8;s2s9;s18;s19;s3s20;s4s21;s22;s23;s1;s2;s5;s5;s10;s11;s14;s15;s16;s17;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000268978 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C23H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.25829999999974 0 1 AuxInfo=1/0/N:24,25,26,27,14,15,16,17,20,21,5,10,11,22,23,6,7,8,9,12,13,18,19,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:49OON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;;s6s8;s7s9;s3s8;s4s9;s6;s7;s12s14;s13s15;s1s8;s2s9;s18;s19;s3s20;s4s21;s22;s23;s1;s2;s5;s5;s10;s11;s14;s15;s16;s17;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11756.inp" -scrdir="/scratch/" chk=000268978-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 000268978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 14 14 12 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000038 0.091383 0.024725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.534222e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2222.0208753653 314 736 314 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 AuxInfo=1/0/N:24,25,26,27,14,15,16,17,20,21,5,10,11,22,23,6,7,8,9,12,13,18,19,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:49OON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;;s6s8;s7s9;s3s8;s4s9;s6;s7;s12s14;s13s15;s1s8;s2s9;s18;s19;s3s20;s4s21;s22;s23;s1;s2;s5;s5;s10;s11;s14;s15;s16;s17;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.287717 0.000000 4.255394 10.095763 0.000000 7.214230 4.255567 9.922907 0.000000 5.203388 5.191796 5.793833 5.787770 0.000000 4.223839 6.319156 4.265321 6.595749 1.530154 0.000000 5.184094 4.225436 6.641690 4.264224 1.524623 2.582769 0.000000 2.397425 7.652976 2.501063 7.632048 3.872940 2.459904 4.446913 0.000000 6.170778 2.398111 8.701027 2.498769 3.865780 4.909802 2.461929 6.296409 0.000000 2.821561 6.336188 3.785661 6.494976 2.560074 1.402427 3.055828 1.426094 4.962472 0.000000 5.621228 2.825107 7.697060 3.784033 2.547730 3.700139 1.400460 5.350859 1.428263 3.944166 0.000000 3.705501 8.797147 1.393857 8.730252 4.401478 2.872299 5.273069 1.445086 7.391410 2.489034 6.341886 0.000000 6.312699 3.706233 8.771075 1.393226 4.395915 5.247683 2.871852 6.464046 1.444105 5.244770 2.487550 7.521506 0.000000 5.059406 7.648564 3.708922 7.822470 2.562126 1.433220 3.809910 2.823653 6.233311 2.440524 5.007120 2.455559 6.486646 0.000000 5.335118 5.063938 6.723912 3.709049 2.565225 3.158869 1.435751 4.665769 2.827950 3.475012 2.441413 5.442429 2.457044 4.199149 0.000000 4.862927 8.761770 2.424342 8.784222 3.856782 2.468457 4.983006 2.465675 7.331446 2.836724 6.165562 1.429290 7.500056 1.397154 5.217816 0.000000 5.899165 4.865164 7.821759 2.425688 3.854504 4.487327 2.467067 5.699791 2.467186 4.574606 2.834614 6.604472 1.431200 5.571324 1.395228 6.519886 0.000000 1.393350 8.117168 2.864155 7.995009 5.084167 3.799454 5.401042 1.443730 6.863561 2.524368 6.111481 2.457930 6.975758 4.266075 5.528066 3.762742 6.329176 0.000000 7.026595 1.394997 9.895465 2.862663 5.073545 6.153704 3.799716 7.435965 1.442079 6.125966 2.526026 8.603069 2.456996 7.504895 4.268733 8.599810 3.763616 7.875664 0.000000 2.476491 9.502623 2.451795 9.275004 6.312159 4.915844 6.730033 2.456806 8.248276 3.782117 7.497402 2.783393 8.298488 5.068650 6.779398 4.212680 7.579148 1.398271 9.263114 0.000000 7.834360 2.477799 10.921177 2.451494 6.303436 7.324731 4.916933 8.460097 2.455880 7.212454 3.784198 9.668297 2.783796 8.675207 5.071760 9.730892 4.214996 8.780520 1.398816 10.138007 0.000000 3.764835 10.380592 1.348652 10.139553 6.572547 5.064693 7.229500 2.819134 9.045310 4.243423 8.163282 2.347488 9.083446 4.802469 7.267275 3.646956 8.217954 2.450340 10.159475 1.439406 11.105548 0.000000 7.888517 3.765500 10.894298 1.349219 6.565545 7.474890 5.065022 8.509299 2.817592 7.334222 4.243907 9.685468 2.347979 8.773300 4.804386 9.771692 3.649340 8.799803 2.449702 10.109020 1.438823 11.059345 0.000000 5.029240 11.865569 2.448841 11.548416 8.057520 6.538608 8.735395 4.335083 10.539350 5.759081 9.677395 3.730231 10.535351 6.142724 8.722369 4.872175 9.641643 3.833058 11.643516 2.553554 12.560303 1.515952 12.479575 0.000000 9.044584 5.030594 12.180365 2.449140 8.050713 8.917438 6.538575 9.828493 4.333579 8.720446 5.759553 11.019943 3.730285 10.199184 6.143548 11.157290 4.873760 10.016315 3.833138 11.275720 2.553615 12.274191 1.515995 13.650237 0.000000 1.467013 8.111365 5.155894 7.939403 6.630144 5.690695 6.489551 3.747083 7.144832 4.288329 6.782477 4.907774 7.225919 6.494196 6.563249 6.180319 6.929673 2.450029 7.838682 2.885004 8.489470 4.323430 8.510085 5.271655 9.513813 0.000000 8.403043 1.466958 11.415424 5.154185 6.618800 7.732249 5.692307 8.965264 3.746455 7.692846 4.291909 10.144901 4.907067 9.058409 6.498070 10.153170 6.181546 9.327579 2.450236 10.690869 2.883760 11.634646 4.321609 13.096719 5.270586 9.079465 0.000000 6.175589 5.816325 6.208536 6.214154 1.108852 2.152210 2.161342 4.603560 4.445242 3.429791 3.215143 4.853198 4.855618 2.619973 2.895891 4.010990 4.193430 5.917645 5.665857 7.056858 6.852489 7.140055 7.046974 8.576336 8.502457 7.620319 7.227877 0.000000 5.475420 4.828034 6.220266 6.256844 1.108585 2.160393 2.153677 4.293571 4.034901 3.010808 2.608301 4.855202 4.878674 3.107787 3.466241 4.344919 4.620106 5.432571 5.011586 6.666187 6.347954 6.964459 6.843731 8.439999 8.357185 6.861377 6.169682 1.769361 0.000000 2.474808 5.520004 4.669951 5.747995 2.781576 2.172505 2.782587 2.175125 4.217268 1.094391 3.361157 3.471965 4.558409 3.441607 3.252367 3.930986 4.115526 2.753536 5.281241 4.141028 6.321708 4.898662 6.486655 6.397989 7.856062 3.862512 6.834986 3.809281 3.114344 0.000000 5.895014 2.475838 7.940048 4.667690 2.767477 3.954564 2.171851 5.621269 2.175342 4.231163 1.095034 6.589117 3.470115 5.220747 3.443714 6.387795 3.929529 6.383247 2.753330 7.759772 4.141397 8.415750 4.897868 9.924260 6.397501 7.042367 3.864703 3.457762 2.361784 3.674106 0.000000 6.131289 7.915043 4.584583 8.154114 2.746463 2.186477 4.086723 3.920920 6.537050 3.429349 5.281952 3.447677 6.809516 1.097299 4.499808 2.161599 5.888570 5.363329 7.803207 6.136402 8.990752 5.769372 9.103896 7.033170 10.536560 7.575548 9.319949 2.356738 3.241269 4.344186 5.457544 0.000000 5.375140 6.134246 6.125091 4.586391 2.752679 2.951682 2.186813 4.359463 3.924314 3.376872 3.428138 4.906984 3.450082 3.688754 1.096451 4.595289 2.162086 5.318828 5.365128 6.443761 6.139422 6.758726 5.772230 8.160521 7.035252 6.642538 7.578075 2.869532 3.818258 3.461797 4.344010 3.968199 0.000000 5.820743 9.766092 2.608292 9.750218 4.744051 3.470330 5.935033 3.447007 8.332009 3.930784 7.149574 2.163989 8.470702 2.182995 6.120802 1.094250 7.431476 4.619744 9.616041 4.816634 10.752050 3.951652 10.770414 4.916512 12.149047 7.068073 11.159193 4.713116 5.206150 5.024930 7.354956 2.518287 5.407504 0.000000 6.360249 5.822362 8.157723 2.608939 4.744590 5.205627 3.469520 6.203081 3.447562 5.239720 3.928691 7.035867 2.164905 6.155282 2.180774 6.988239 1.094281 6.751907 4.619737 7.902744 4.817776 8.513691 3.952968 9.866670 4.916804 7.293486 7.068343 4.983066 5.601133 4.849389 5.023485 6.469216 2.519673 7.839524 0.000000 2.783876 10.043384 3.414408 9.760952 7.256023 5.915855 7.556259 3.464364 8.864412 4.698866 8.222720 3.875030 8.884993 6.148648 7.568611 5.304144 8.242100 2.183209 9.793455 1.093402 10.585641 2.185934 10.538649 2.735077 11.624086 2.596783 11.156025 8.051976 7.579681 4.886758 8.482892 7.222274 7.289229 5.877730 8.519279 0.000000 8.629418 2.784763 11.864962 3.414453 7.246413 8.288054 5.916886 9.382705 3.463382 8.147398 4.701157 10.621371 3.875421 9.651755 6.151767 10.708944 5.306449 9.642554 2.183903 10.992919 1.093360 12.008101 2.185656 13.453335 2.735812 9.189692 2.595029 7.804221 7.187792 7.222819 4.887279 9.963586 7.225218 11.738207 5.878926 11.391685 0.000000 5.890860 12.440852 2.506877 12.134502 8.300275 6.771513 9.107964 4.812745 11.072993 6.195843 10.134901 3.899241 11.070493 6.146612 9.097965 4.785219 10.101449 4.598828 12.232935 3.458334 13.196800 2.149065 13.112910 1.100605 14.319383 6.278914 13.712447 8.695144 8.696168 6.964428 10.372440 6.917242 8.450349 4.583384 10.319072 3.798430 14.119096 0.000000 5.257838 12.281551 3.186999 11.622137 8.607578 7.105245 9.139826 4.848198 10.839128 6.254003 10.091743 4.382103 10.703378 6.784079 8.970900 5.553906 9.776495 4.189792 11.952607 2.873032 12.774163 2.176958 12.584509 1.106679 13.671935 5.315541 13.512396 9.133919 9.080630 6.811300 10.432098 7.690424 8.380031 5.629563 9.889973 2.793174 13.674774 1.794430 0.000000 5.246859 12.151192 3.194085 12.113964 8.600118 7.108834 9.294530 4.847760 11.005133 6.254186 10.131342 4.387112 11.101354 6.792256 9.399365 5.563197 10.309500 4.183121 12.023621 2.864540 12.957828 2.176997 12.964839 1.106590 14.139723 5.303652 13.313552 9.190066 8.864041 6.810916 10.286365 7.701378 8.927219 5.643366 10.599433 2.779000 13.798930 1.794871 1.781993 0.000000 9.997990 5.253820 13.038858 3.189929 8.589012 9.583416 7.104348 10.675240 4.845451 9.501348 6.252850 11.834506 4.383420 10.844281 6.787168 11.879449 5.558677 10.943232 4.186572 12.231555 2.869400 13.196569 2.176806 14.598586 1.106605 10.519384 5.309078 8.956473 8.838165 8.663420 6.808748 11.095354 7.697002 12.853487 5.635554 12.618438 2.788231 15.238132 14.656033 15.093305 0.000000 9.054429 5.254480 12.470198 3.191763 8.604605 9.387245 7.110423 10.090430 4.848203 9.046469 6.257549 11.356738 4.386245 10.720004 6.791547 11.613315 5.561851 10.134061 4.187607 11.363761 2.868958 12.454090 2.177240 13.797494 1.106603 9.367946 5.309000 9.162365 8.849750 8.106788 6.813721 11.140752 7.699297 12.638181 5.638009 11.618774 2.786250 14.531843 13.795679 14.220195 1.782061 0.000000 9.164898 5.891719 12.160323 2.506678 8.294010 9.069475 6.770268 9.904505 4.810520 8.866205 6.194871 11.046088 3.898461 10.287528 6.145659 11.191381 4.785615 10.079910 4.598175 11.284813 3.458076 12.247391 2.148980 13.583541 1.100609 9.617917 6.277568 8.693570 8.732410 8.059091 6.962829 10.627756 6.918081 12.150995 4.582542 11.624019 3.799011 14.237478 13.531152 14.133531 1.794442 1.794758 0.000000 2.049152 7.519198 6.136145 7.405109 6.780459 6.059294 6.433902 4.445865 6.704536 4.682639 6.516683 5.735303 6.812160 7.040248 6.529503 6.911535 6.716214 3.322238 7.238683 3.954175 7.786676 5.385871 7.842548 6.370197 8.775579 1.099361 8.380463 7.819333 6.957698 4.017212 6.765964 8.087489 6.773953 7.865838 7.104067 3.691297 8.410867 7.371595 6.399202 6.386743 9.781941 8.539211 8.934040 0.000000 2.131361 8.875184 5.198085 8.207129 7.190434 6.174270 7.000681 4.111106 7.694765 4.798841 7.411852 5.123220 7.579890 6.870728 6.860481 6.441418 7.155785 2.770589 8.462736 2.874995 9.017327 4.250541 8.871519 5.029256 9.786561 1.106704 9.876878 8.114215 7.558130 4.476555 7.794803 7.954092 6.819646 7.259497 7.360342 2.396272 9.754435 6.062319 4.848169 5.159180 10.831433 9.651213 9.770545 1.805953 0.000000 2.131449 8.707814 5.200898 8.915955 7.189984 6.185575 7.216078 4.118390 7.946008 4.809312 7.480393 5.129364 8.155495 6.882009 7.431248 6.450213 7.891748 2.773525 8.581230 2.872949 9.297273 4.249755 9.428352 5.024744 10.457093 1.106822 9.616169 8.185043 7.301434 4.490769 7.609391 7.966994 7.500436 7.268559 8.314916 2.388483 9.948575 6.056139 5.165903 4.831856 11.441836 10.276401 10.617830 1.806783 1.810441 0.000000 9.314553 2.131517 12.226791 5.197445 7.170452 8.392319 6.178619 9.782087 4.112862 8.463085 4.805080 10.923670 5.124798 9.684470 6.878465 10.845502 6.446214 10.210931 2.771981 11.590253 2.872848 12.501435 4.248096 13.980688 5.025551 10.022676 1.106754 7.654089 6.780546 7.640598 4.482632 9.858360 7.962611 11.828554 7.263721 12.084397 2.391270 14.569329 14.378746 14.247201 4.839068 5.161359 6.057615 9.324131 10.772794 10.610624 0.000000 8.274543 2.131623 11.606427 5.196809 7.187224 8.161761 6.183456 9.127659 4.114029 7.938433 4.809122 10.393553 5.125165 9.540653 6.880545 10.546413 6.446775 9.322055 2.771723 10.653269 2.871121 11.700057 4.246947 13.126260 5.024696 8.784259 1.106746 7.895577 6.793843 6.990449 4.488322 9.908014 7.962521 11.588252 7.263487 11.017223 2.388533 13.814809 13.484343 13.301622 5.161096 4.838241 6.056667 7.986640 9.563646 9.319048 1.810095 0.000000 8.642844 2.049840 11.515758 6.135578 6.771378 7.874257 6.063514 9.125185 4.447381 7.875619 4.688726 10.257247 5.736235 9.147879 7.046653 10.234667 6.914566 9.514673 3.323660 10.854907 3.953569 11.758864 5.384782 13.207324 6.369317 9.338494 1.099455 7.378298 6.156327 7.074125 4.022264 9.381308 8.092287 11.213718 7.867934 11.334188 3.689409 13.798404 13.699306 13.361601 6.392427 6.392206 7.370609 8.681541 10.214460 9.766401 1.806170 1.806087 0.000000 C23H22N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 AuxInfo=1/0/N:24,25,26,27,14,15,16,17,20,21,5,10,11,22,23,6,7,8,9,12,13,18,19,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2/rA:49OON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;;s6s8;s7s9;s3s8;s4s9;s6;s7;s12s14;s13s15;s1s8;s2s9;s18;s19;s3s20;s4s21;s22;s23;s1;s2;s5;s5;s10;s11;s14;s15;s16;s17;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3609203 0.0793236 0.0749392 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= 21321 NPrTT= 109444 LenC2= 16785 LenP2D= 50942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.63D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 296 296 296 296 296 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1147.72402252755 -1147.83526261732 -0.111240089770 -1148.01084201069 -0.175579393374 -1147.35685774889 0.653984261802 -1148.01401227717 -0.657154528280 -1148.09168926056 -0.077676983387 -1148.09214598674 -0.000456726186 -1148.09223958982 -0.000093603080 -1148.09224443809 -0.000004848267 -1148.09231802131 -0.000073583216 -1148.09232757162 -0.000009550313 -1148.09231952371 0.000008047911 -1148.09232954793 -0.000010024225 -1148.09232985125 -0.000000303319 -1148.09232985551 -0.000000004260 -1148.09232985562 -0.000000000102 -1148.09232985567 -0.000000000055 -1148.09232986 17 1.142411569426e+03 -7.116475420567e+03 2.603950645920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 939524096 MDV= 939320923 LenX= 939320923 LenY= 939221886 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523288 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= 650000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 8.45D+02 1.25D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 2.68D+02 3.81D+00. 147 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 8.24D-01 5.53D-02. 147 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 3.58D-04 1.39D-03. 104 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 5.33D-08 1.93D-05. 11 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 6.08D-12 2.19D-07. 3 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 2.58D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 706 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.239 -28.769 265.811 -21.247 -2.801 209.126 688.351 -81.694 537.747 -58.560 -10.389 416.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7755.600S 2018-02-28T22:58:35.000+01:00 -18.80715 -18.80459 -13.98163 -13.98015 -9.97797 -9.97611 -9.96142 -9.95857 -9.94325 -9.94181 -9.93385 -9.93248 -9.91679 -9.91533 -9.91361 -9.91308 -9.90813 -9.90625 -9.90410 -9.90295 -9.90178 -9.90134 -9.89833 -9.89820 -9.89819 -9.88643 -9.88496 -0.98371 -0.98165 -0.85627 -0.85479 -0.77892 -0.76707 -0.73139 -0.72893 -0.71658 -0.69462 -0.67543 -0.66611 -0.65620 -0.65369 -0.65072 -0.63354 -0.60134 -0.56897 -0.56778 -0.54482 -0.53142 -0.52989 -0.52394 -0.47667 -0.47502 -0.47044 -0.46935 -0.46151 -0.45162 -0.42475 -0.42219 -0.41681 -0.41387 -0.40704 -0.39752 -0.38897 -0.38484 -0.38316 -0.38095 -0.37980 -0.37917 -0.36970 -0.36611 -0.36049 -0.35322 -0.35016 -0.34828 -0.34212 -0.33732 -0.33543 -0.32065 -0.31138 -0.30881 -0.30661 -0.30092 -0.29815 -0.28871 -0.28624 -0.28282 -0.27668 -0.23463 -0.23288 -0.21975 -0.21573 -0.19573 -0.19485 -0.19357 -0.18975 -0.06922 -0.06714 -0.04426 -0.04143 -0.00693 -0.00400 0.03231 0.03517 0.04116 0.04374 0.08043 0.08328 0.09672 0.10278 0.10625 0.10753 0.11087 0.11524 0.12036 0.12972 0.13582 0.14285 0.14689 0.15009 0.15237 0.15366 0.15451 0.15719 0.15865 0.16130 0.16541 0.17157 0.17524 0.17805 0.18169 0.18561 0.19070 0.19448 0.19483 0.19631 0.20535 0.21461 0.21883 0.22110 0.22329 0.22727 0.23690 0.24164 0.24573 0.25208 0.25465 0.25980 0.26307 0.26404 0.26737 0.27301 0.27646 0.27999 0.28332 0.28787 0.28936 0.29476 0.30296 0.30487 0.30915 0.31747 0.32170 0.32417 0.32809 0.33151 0.33820 0.34319 0.34445 0.34856 0.35767 0.35847 0.36111 0.36803 0.36911 0.37146 0.37803 0.37852 0.38645 0.38773 0.39266 0.39454 0.40343 0.40634 0.41284 0.41569 0.41904 0.42121 0.42381 0.42806 0.43291 0.43978 0.44620 0.45377 0.47261 0.47354 0.47658 0.48319 0.49590 0.50449 0.51178 0.51781 0.53020 0.53705 0.54567 0.55356 0.55426 0.55975 0.56916 0.57134 0.59225 0.61779 0.63007 0.63581 0.64666 0.65940 0.66221 0.67239 0.67748 0.68633 0.68990 0.69482 0.70540 0.71252 0.72746 0.75971 0.77118 0.78517 0.78874 0.79241 0.79748 0.80702 0.81165 0.82525 0.83324 0.83837 0.85628 0.87448 0.87748 0.88652 0.91705 0.92479 0.94639 0.96161 0.96680 0.97443 0.98645 0.99823 1.00266 1.00579 1.00813 1.01413 1.03013 1.03638 1.03897 1.04260 1.06083 1.06853 1.07127 1.07154 1.07296 1.08285 1.11751 1.13986 1.14339 1.15312 1.15523 1.16357 1.17205 1.18564 1.19390 1.21921 1.22534 1.22944 1.24195 1.28695 1.29239 1.36439 1.36667 1.39880 1.41605 1.42982 1.46625 1.48933 1.49174 1.50515 1.77187 1.77519 22.28297 22.34385 22.49120 22.49650 22.50240 22.50508 22.54501 22.54877 22.58222 22.60444 22.62663 22.63149 22.64047 22.64244 22.68639 22.69367 22.70351 22.74204 22.74524 22.75375 22.76085 22.80152 22.80425 31.57278 31.57371 41.54400 41.54671 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N N C 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 H H H H -0.269650 -0.273475 -0.038079 -0.038451 -0.731033 0.526157 0.526823 0.249094 0.240425 -0.515569 -0.596071 -0.091932 -0.087710 -0.452867 -0.358052 -0.333601 -0.338941 0.281982 0.285261 -0.458226 -0.459833 0.138068 0.139048 -0.791545 -0.791626 -0.529932 -0.530366 0.222943 0.235212 0.280911 0.269723 0.235373 0.245542 0.260313 0.260090 0.239702 0.239641 0.255266 0.225098 0.224201 0.224912 0.223954 0.255668 0.249198 0.226954 0.224984 0.226811 0.226065 0.247540 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 O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.269650 -0.273475 -0.038079 -0.038451 -0.272878 0.526157 0.526823 0.249094 0.240425 -0.234658 -0.326349 -0.091932 -0.087710 -0.217494 -0.112510 -0.073288 -0.078851 0.281982 0.285261 -0.218524 -0.220192 0.138068 0.139048 -0.086981 -0.087092 0.171205 0.170050 0.00000 -1.02076669e+00 1.34186500e+00 1.38584816e+00 4.04238960e+02 -2.87685757e+01 2.65810683e+02 -2.12473364e+01 -2.80065419e+00 2.09125553e+02 -4.7744 -3.0605 -0.0009 -0.0006 -0.0005 2.6429 7.5849 10.1352 24.8664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9094 9.9061 24.8005 56.1752 67.3274 76.1080 85.7536 90.9970 92.9164 130.6773 155.8312 173.1111 175.8642 177.5559 179.5804 199.2265 207.3583 212.1473 230.7267 247.0019 248.8076 288.4768 317.6303 350.8653 352.9388 357.3659 369.4944 423.3524 433.5136 436.7821 463.7586 500.2310 507.0168 510.2964 514.4267 538.2936 547.4169 585.4558 588.5895 616.3675 622.2938 625.9264 631.4458 665.6989 677.1090 724.6914 738.7302 789.6857 792.1584 813.4854 823.7705 836.3365 846.0524 849.4995 853.3225 878.8880 896.7001 908.3182 927.1959 939.2538 945.8744 968.0829 977.4312 978.6420 981.2313 986.7658 1000.7520 1001.7654 1044.8897 1045.2251 1086.4172 1088.3052 1112.1233 1112.7893 1131.7372 1133.6443 1156.2390 1158.7268 1165.4139 1174.4426 1186.0969 1202.9071 1215.3754 1247.8362 1255.2728 1278.7114 1279.0659 1289.4797 1323.5505 1329.2014 1352.6171 1357.1153 1386.4937 1386.9196 1397.3587 1398.2034 1401.8577 1403.2225 1437.8539 1438.1202 1453.4317 1456.1600 1457.9344 1465.4420 1465.9364 1466.4950 1467.9016 1468.7861 1469.1598 1478.9507 1481.0055 1502.9480 1504.7355 1553.3963 1555.0414 1584.2612 1585.3318 1631.3246 1633.1851 2967.2467 2967.3573 2967.5726 2978.3022 2979.0015 3013.0722 3054.7430 3055.5523 3058.7353 3058.7963 3117.3510 3117.5263 3119.4069 3128.7821 3130.7799 3131.9934 3147.1059 3154.2158 3161.4884 3162.7164 3164.1690 3164.9004 4.7471 4.7718 4.8496 1.2302 2.3605 2.2864 1.4042 3.3497 3.4539 4.9305 3.8104 1.9703 2.0660 4.0729 4.3280 3.3635 3.2995 3.4626 2.4046 1.7281 1.6159 3.9101 3.0104 3.7140 3.7300 4.6064 3.9437 5.1593 3.4690 3.5783 5.0823 4.6603 5.7060 7.2095 4.6703 2.9295 3.6038 4.9068 4.7438 5.0118 5.1831 5.1717 4.1778 3.4077 4.7492 4.7029 4.1574 2.8944 3.1248 3.9981 4.9317 1.5860 1.5038 1.5272 1.7984 3.5715 4.3808 1.6307 1.8243 3.3682 4.2511 1.9167 3.8554 3.5711 1.3978 1.4108 1.7278 1.7433 1.5714 1.5706 2.9787 3.1436 1.2603 1.2602 1.5513 1.4940 1.4711 1.4302 2.3280 1.8841 1.1644 1.7350 1.6922 1.6939 1.8535 2.4820 2.5956 2.2152 3.7133 3.7151 3.4557 2.8558 1.2839 1.2829 2.8016 2.7891 6.9740 6.8046 1.2784 1.2940 1.2890 1.2135 1.1820 1.0690 1.1068 1.2657 1.2387 1.0471 1.0470 1.7766 2.0664 3.3727 3.4521 6.6749 6.7064 7.0852 7.1130 6.9351 7.0326 1.0356 1.0427 1.0458 1.0383 1.0383 1.0999 1.0972 1.0972 1.1042 1.1042 1.0978 1.0977 1.0892 1.0889 1.1002 1.1001 1.0916 1.0916 1.0912 1.0914 1.0952 1.0958 0.0001 0.0003 0.0018 0.0023 0.0063 0.0078 0.0061 0.0163 0.0176 0.0496 0.0545 0.0348 0.0376 0.0757 0.0822 0.0787 0.0836 0.0918 0.0754 0.0621 0.0589 0.1917 0.1789 0.2694 0.2738 0.3466 0.3172 0.5448 0.3841 0.4022 0.6440 0.6871 0.8642 1.1061 0.7282 0.5001 0.6363 0.9909 0.9683 1.1218 1.1826 1.1938 0.9814 0.8897 1.2829 1.4552 1.3367 1.0634 1.1553 1.5588 1.9718 0.6536 0.6342 0.6493 0.7715 1.6254 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