Gaussian 09 GINC-KIMIK2075 CBGUSER 000032958 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2374999999998 0 1 AuxInfo=1/0/N:23,24,21,22,6,7,19,20,17,18,15,16,4,5,8,9,13,14,11,12,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:46ONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s5s6;s2;s1s8;s3;s10;s10;s11;s12;s13;s14s15;s11;s12;s13;s14;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27843.inp" -scrdir="/scratch/" chk=000032958.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032958 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 16 14 14 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 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 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 2 2 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 (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 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 3 9 4 5 8 10 6 25 26 7 27 28 7 29 30 31 32 9 33 34 35 36 11 12 13 17 14 18 15 19 16 20 16 37 38 21 39 22 40 23 41 24 42 23 43 24 44 45 46 1.399 1.4198 1.4626 1.4626 1.4554 1.2962 1.5215 1.0945 1.0976 1.5216 1.0976 1.0943 1.5256 1.0963 1.0947 1.0948 1.0963 1.5192 1.0982 1.0975 1.0975 1.0955 1.4777 1.4795 1.4012 1.4034 1.4012 1.4035 1.4673 1.4055 1.4668 1.4056 1.3395 1.0888 1.0889 1.3929 1.0873 1.3929 1.0879 1.3965 1.0886 1.3964 1.0886 1.3907 1.0859 1.3906 1.086 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 5 1 2 2 2 6 6 25 2 2 2 7 7 27 4 4 4 7 7 29 5 5 5 6 6 31 2 2 2 9 9 33 1 1 1 8 8 35 3 3 11 10 10 13 10 10 14 11 11 15 12 12 16 13 13 16 14 14 15 11 11 21 12 12 22 13 13 23 14 14 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 9 5 8 8 10 6 25 26 25 26 26 7 27 28 27 28 28 7 29 30 29 30 30 6 31 32 31 32 32 9 33 34 33 34 34 8 35 36 35 36 36 11 12 12 13 17 17 14 18 18 15 19 19 16 20 20 16 37 37 15 38 38 21 39 39 22 40 40 23 41 41 24 42 42 23 43 43 24 44 44 21 45 45 22 46 46 107.8356 105.0506 112.443 112.4472 108.1399 102.9179 112.1915 111.7434 111.6115 109.7159 108.5939 102.9626 111.9361 113.1385 109.7387 110.0445 108.878 105.1556 110.8042 111.5281 109.7592 111.7557 107.8543 105.1679 111.4919 110.8871 111.7132 109.7392 107.8589 110.0071 112.2188 110.0675 109.787 108.6229 106.0103 109.459 109.104 107.6145 110.3655 111.4901 108.738 119.2194 121.5335 119.1908 122.3334 117.0119 120.6483 122.2718 117.1385 120.5892 124.1515 118.2322 117.4741 124.1858 118.2535 117.4456 127.341 115.3295 117.3042 127.2738 115.3701 117.3236 120.1845 120.9656 118.8473 120.2337 121.871 117.794 121.1036 120.5526 118.3438 121.116 120.5491 118.3348 119.8193 120.0681 120.1123 119.8079 120.0919 120.0977 120.0054 119.9453 120.0481 119.9909 119.9492 120.0598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 9 3 3 3 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 1 1 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 2 2 2 33 33 33 34 34 34 3 3 12 12 3 3 11 11 10 10 17 17 10 10 13 13 10 10 18 18 10 10 14 14 11 11 19 19 11 11 15 15 12 12 20 20 12 12 16 16 13 13 37 37 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 17 17 43 43 18 18 44 44 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 10 8 35 36 6 25 26 6 25 26 7 27 28 7 27 28 9 33 34 9 33 34 11 12 7 29 30 7 29 30 7 29 30 6 31 32 6 31 32 6 31 32 5 31 32 5 31 32 5 31 32 1 35 36 1 35 36 1 35 36 13 17 13 17 14 18 14 18 15 19 15 19 21 39 21 39 16 20 16 20 22 40 22 40 16 37 16 37 23 41 23 41 15 38 15 38 24 42 24 42 14 38 14 38 23 43 23 43 24 44 24 44 21 45 21 45 22 46 22 46 19 45 19 45 20 46 20 46 -179.9972 -179.9962 -59.1339 58.6836 -42.2661 -162.3763 75.386 -164.8725 75.0173 -47.2204 42.1336 -75.6616 160.8741 164.7372 46.942 -76.5223 -178.5915 58.8681 -58.9332 63.0733 -59.4671 -177.2684 -179.9982 2.7514 25.2251 -93.3032 146.534 145.7342 27.206 -92.9569 -93.8484 147.6233 27.4605 -24.8763 -146.1213 93.6781 94.4553 -26.7898 -146.9903 -145.7543 93.0007 -27.1998 -0.2146 120.8855 -119.5376 119.0138 -119.886 -0.3092 -121.3747 -0.2745 119.3024 178.4673 58.374 -62.5841 -57.5682 -177.6615 61.3803 57.934 -62.1593 176.8826 129.9815 -49.1049 -52.703 128.2106 -129.8002 49.9548 52.9486 -127.2964 -3.1763 -178.7242 175.8775 0.3297 179.4682 -1.1132 0.3655 179.7841 2.8608 178.8522 -176.8859 -0.8946 -179.5758 4.1656 0.1835 -176.075 34.3734 -147.5198 -150.0477 28.0592 -0.8839 179.0316 -176.7317 3.1838 -34.4836 147.6616 149.4953 -28.3595 1.1241 -179.0055 177.3879 -2.7417 0.2242 178.0425 -177.8501 -0.0318 -0.5202 179.6745 -179.951 0.2437 0.3288 -179.0977 176.7372 -2.6893 0.7425 -179.6667 -179.1749 0.4159 -0.6348 179.4529 179.492 -0.4204 -0.0273 -179.6176 179.7779 0.1875 -0.1059 179.8063 179.3206 -0.7672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 276 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 14717 LenP2D= 45638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.90D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00203 0.00435 0.00510 0.00915 0.01144 0.01430 0.01646 0.01711 0.01818 0.01849 0.01877 0.01941 0.02072 0.02081 0.02085 0.02094 0.02107 0.02118 0.02139 0.02153 0.02167 0.02171 0.02178 0.02192 0.02210 0.02259 0.02378 0.02447 0.02586 0.02744 0.03741 0.04445 0.04544 0.05088 0.05175 0.05351 0.05596 0.05634 0.05764 0.05805 0.06027 0.06250 0.06346 0.07106 0.07282 0.08306 0.08433 0.09304 0.09648 0.10018 0.11179 0.11569 0.12652 0.13464 0.14705 0.15758 0.15927 0.15957 0.15997 0.15998 0.16000 0.16002 0.16005 0.16007 0.16413 0.20189 0.20664 0.20912 0.20955 0.21977 0.22001 0.22070 0.22373 0.22638 0.22742 0.23738 0.24213 0.24621 0.24825 0.25442 0.26127 0.28140 0.28942 0.30229 0.30655 0.32295 0.33665 0.33771 0.33899 0.33945 0.33962 0.34028 0.34094 0.34163 0.34192 0.34237 0.34305 0.34333 0.34464 0.34571 0.34663 0.34720 0.34945 0.34961 0.34981 0.35007 0.35107 0.35131 0.35252 0.35265 0.35280 0.35288 0.35583 0.38188 0.38389 0.40274 0.41461 0.41560 0.42310 0.43955 0.44675 0.45106 0.45759 0.45825 0.46042 0.46816 0.46903 0.47578 0.55362 0.69706 0.73614 RFO step: Lambda=-5.20428839D-07. 1 2 0.00084686 0.00000045 0.00012476 0.00012476 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.76060 2.79950 2.80993 2.81134 2.78760 2.51042 2.92613 2.08730 2.11886 2.93454 2.11964 2.08605 2.96147 2.08476 2.08611 2.08628 2.08462 2.89950 2.11833 2.08932 2.08791 2.08979 2.82662 2.82310 2.70885 2.68504 2.70907 2.68625 2.76933 2.69822 2.77122 2.69889 2.59470 2.07700 2.07694 2.66242 2.06737 2.66100 2.06511 2.65632 2.07251 2.65489 2.07241 2.67545 2.06994 2.67560 2.06992 2.07005 2.07010 1.87382 1.83089 1.98788 2.01535 1.98055 1.80848 1.92882 1.94597 1.97659 1.92179 1.88285 1.81504 1.93874 1.93988 1.92522 1.96411 1.88151 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1.93878 1.93987 1.92528 1.96409 1.88148 1.82534 1.92440 1.94545 1.92393 1.96290 1.88213 1.83140 1.93815 1.93038 1.95943 1.92639 1.87884 1.93870 1.95790 1.89478 1.90822 1.88924 1.87255 1.84504 1.91744 1.89900 1.93028 1.96476 1.90612 1.96120 2.20120 2.11812 2.14245 2.05744 2.08093 2.13335 2.07133 2.07807 2.17741 2.06385 2.04170 2.18213 2.06663 2.03441 2.25790 1.99552 2.02653 2.25640 1.99502 2.02697 2.12073 2.06184 2.10052 2.12012 2.07319 2.08974 2.12783 2.06691 2.08840 2.12625 2.06689 2.08975 2.08712 2.09522 2.10080 2.08959 2.09330 2.10006 2.08552 2.09677 2.10090 2.08428 2.09761 2.10130 2.99444 3.08938 -1.11071 0.97520 -0.73777 -2.86039 1.32884 -2.95806 1.20250 -0.89145 0.70350 -1.36733 2.82097 2.90685 0.83602 -1.25886 -2.94747 1.19413 -0.87215 1.21482 -0.92676 -2.99304 3.08383 0.02026 0.47126 -1.59673 2.59665 2.56156 0.49357 -1.59623 -1.61201 2.60318 0.51338 -0.38653 -2.50748 1.69083 1.69353 -0.42742 -2.51229 -2.48776 1.67448 -0.41040 -0.05140 2.05555 -2.13144 2.01691 -2.15932 -0.06313 -2.16529 -0.05833 2.03786 3.06042 0.98582 -1.15178 -1.05275 -3.12735 1.01823 0.98177 -1.09283 3.05275 2.30056 -0.76655 -0.91484 2.30124 -2.30317 0.80649 0.92294 -2.25059 0.07902 -3.03922 -3.13802 0.02693 3.06159 -0.06508 -0.00823 -3.13489 -0.08927 3.05974 3.08438 -0.04979 -3.09883 0.02487 0.01185 3.13555 0.40625 -2.82615 -2.75843 0.29236 -0.02873 3.12276 3.13439 0.00270 -0.42595 2.82606 2.70835 -0.32283 0.05183 -3.11579 -3.08297 0.03260 0.01939 3.04888 -3.03006 -0.00057 -0.01003 -3.14153 3.11631 -0.01519 0.02642 -3.13832 -3.09711 0.02133 0.01087 -3.13096 -3.14074 0.00062 -0.01421 3.12607 -3.12944 0.01084 0.00881 -3.13256 3.14027 -0.00109 -0.02529 3.11761 3.13954 -0.00074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000021 0.004097 0.000847 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.764579e-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 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 3 9 4 5 8 10 6 25 26 7 27 28 7 29 30 31 32 9 33 34 35 36 11 12 13 17 14 18 15 19 16 20 16 37 38 21 39 22 40 23 41 24 42 23 43 24 44 45 46 1.4608 1.4814 1.487 1.4877 1.4751 1.3285 1.5484 1.1046 1.1213 1.5529 1.1217 1.1039 1.5671 1.1032 1.1039 1.104 1.1031 1.5344 1.121 1.1056 1.1049 1.1059 1.4958 1.4939 1.4335 1.4209 1.4336 1.4215 1.4655 1.4278 1.4665 1.4282 1.3731 1.0991 1.0991 1.4089 1.094 1.4081 1.0928 1.4057 1.0967 1.4049 1.0967 1.4158 1.0954 1.4159 1.0954 1.0954 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 4 5 1 2 2 2 6 6 25 2 2 2 7 7 27 4 4 4 7 7 29 5 5 5 6 6 31 2 2 2 9 9 33 1 1 1 8 8 35 3 3 11 10 10 13 10 10 14 11 11 15 12 12 16 13 13 16 14 14 15 11 11 21 12 12 22 13 13 23 14 14 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 9 5 8 8 10 6 25 26 25 26 26 7 27 28 27 28 28 7 29 30 29 30 30 6 31 32 31 32 32 9 33 34 33 34 34 8 35 36 35 36 36 11 12 12 13 17 17 14 18 18 15 19 19 16 20 20 16 37 37 15 38 38 21 39 39 22 40 40 23 41 41 24 42 42 23 43 43 24 44 44 21 45 45 22 46 46 107.3622 104.902 113.897 115.4708 113.4774 103.6185 110.513 111.4961 113.2503 110.1106 107.8795 103.9941 111.0816 111.1471 110.307 112.5351 107.8024 104.5824 110.2568 111.4684 110.2306 112.4671 107.8419 104.9315 111.0479 110.6014 112.2661 110.3726 107.6526 111.0768 112.1774 108.5634 109.3331 108.249 107.2897 105.712 109.8617 108.8052 110.601 112.5671 109.2144 112.3715 126.1216 121.3543 122.7498 117.8833 119.2315 122.2295 118.6789 119.0667 124.7554 118.2488 116.9831 125.0251 118.4086 116.5651 129.3668 114.3355 116.1124 129.2811 114.3069 116.1377 121.5072 118.137 120.3503 121.4723 118.786 119.7339 121.915 118.4274 119.6551 121.8243 118.4255 119.7334 119.5827 120.0478 120.3669 119.7247 119.938 120.3239 119.4928 120.1353 120.3719 119.4216 120.1836 120.3948 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 9 3 3 3 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 1 1 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 2 2 2 33 33 33 34 34 34 3 3 12 12 3 3 11 11 10 10 17 17 10 10 13 13 10 10 18 18 10 10 14 14 11 11 19 19 11 11 15 15 12 12 20 20 12 12 16 16 13 13 37 37 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 17 17 43 43 18 18 44 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 10 8 35 36 6 25 26 6 25 26 7 27 28 7 27 28 9 33 34 9 33 34 11 12 7 29 30 7 29 30 7 29 30 6 31 32 6 31 32 6 31 32 5 31 32 5 31 32 5 31 32 1 35 36 1 35 36 1 35 36 13 17 13 17 14 18 14 18 15 19 15 19 21 39 21 39 16 20 16 20 22 40 22 40 16 37 16 37 23 41 23 41 15 38 15 38 24 42 24 42 14 38 14 38 23 43 23 43 24 44 24 44 21 45 21 45 22 46 22 46 19 45 19 45 20 46 20 171.5665 177.0883 -63.5544 55.9614 -42.2805 -163.9021 76.1206 -169.4845 68.8938 -51.0834 40.3023 -78.3435 161.6273 166.5366 47.8907 -72.1385 -168.9316 68.3681 -50.0209 69.5601 -53.1402 -171.5292 176.6901 1.1599 27.022 -91.4595 148.7996 146.7917 28.3101 -91.4308 -92.3335 149.185 29.4441 -22.1296 -143.6501 96.8924 97.0461 -24.4744 -143.9319 -142.5235 95.956 -23.5015 -2.9678 117.7515 -122.1434 115.5316 -123.7491 -3.6439 -124.0866 -3.3673 116.7378 175.3475 56.4795 -65.9971 -60.3243 -179.1923 58.331 56.248 -62.6199 174.9034 131.7951 -43.9377 -52.4324 131.8347 -131.9467 46.2227 52.8944 -128.9362 4.5293 -174.1343 -179.793 1.5434 175.4173 -3.7277 -0.4703 -179.6154 -5.1134 175.31 176.724 -2.8526 -177.5484 1.4283 0.6799 179.6567 23.2855 -161.9162 -158.0356 16.7627 -1.6474 178.9206 179.5847 0.1527 -24.4123 161.9109 155.1713 -18.5055 2.9689 -178.5219 -176.6435 1.8658 1.1079 174.6884 -173.6136 -0.0331 -0.5767 -179.9976 178.5497 -0.8712 1.5123 -179.8129 -177.4549 1.2198 0.623 -179.3915 -179.9518 0.0337 -0.8141 179.1116 -179.3043 0.6213 0.5058 -179.4797 179.9249 -0.0606 -1.4481 178.6263 179.8823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2374999999998 AuxInfo=1/0/N:23,24,21,22,6,7,19,20,17,18,15,16,4,5,8,9,13,14,11,12,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:46ONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s5s6;s2;s1s8;s3;s10;s10;s11;s12;s13;s14s15;s11;s12;s13;s14;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.677383 0.000000 1.398970 4.714889 0.000000 4.824152 1.462568 6.005028 0.000000 4.220047 1.462611 5.037949 2.321487 0.000000 5.987119 2.334328 7.023104 1.521518 2.420215 0.000000 5.679889 2.335172 6.505121 2.419929 1.521627 1.525562 0.000000 2.400161 1.455408 3.630909 2.425405 2.425501 3.663621 3.663984 0.000000 1.419774 2.437030 2.278066 3.760605 2.921779 4.749391 4.345163 1.519191 0.000000 2.183206 5.815798 1.296202 7.006000 6.205373 8.132729 7.694140 4.583126 3.417518 0.000000 3.588550 7.106901 2.394556 8.370020 7.378590 9.415887 8.855060 5.964404 4.671145 1.477732 0.000000 2.507212 6.082157 2.423799 7.049842 6.634010 8.338630 8.111540 4.683401 3.926221 1.479454 2.550494 0.000000 4.623260 8.168536 3.547116 9.386834 8.583576 10.499828 10.038917 6.989786 5.765104 2.522332 1.401247 3.148303 0.000000 3.647028 7.082447 3.569585 7.948623 7.802951 9.317219 9.236330 5.670303 5.037935 2.523067 3.149397 1.401201 3.117765 0.000000 4.813448 8.290072 4.051760 9.383594 8.935780 10.610580 10.354490 7.050799 6.020691 3.016274 2.534718 3.136703 1.467271 2.515022 0.000000 4.437585 7.847839 4.059387 8.793059 8.621619 10.123679 10.027151 6.520865 5.732394 3.016153 3.137330 2.534649 2.516190 1.466787 1.339454 0.000000 4.228016 7.454789 2.922660 8.793913 7.456946 9.678076 8.910624 6.460046 5.065416 2.457057 1.403430 3.643638 2.436816 4.446029 3.808217 4.521570 0.000000 2.548409 5.681194 2.971776 6.494511 6.135635 7.789821 7.595857 4.263205 3.826626 2.460300 3.639349 1.403547 4.439528 2.436161 4.518608 3.808009 4.426908 0.000000 5.901752 9.377121 4.705685 10.649922 9.689872 11.693613 11.132451 8.262478 6.957312 3.787281 2.408792 4.486608 1.405518 4.415799 2.455855 3.682986 2.781724 5.706200 0.000000 4.506350 7.625415 4.738183 8.280471 8.420495 9.726013 9.804756 6.181833 5.855703 3.788762 4.486915 2.409127 4.413778 1.405642 3.680216 2.455171 5.713946 2.781056 5.617715 0.000000 5.600811 8.767702 4.264342 10.133728 8.716872 10.967176 10.136226 7.822122 6.396430 3.748760 2.423940 4.842005 2.818077 5.425151 4.281952 5.250826 1.392892 5.690994 2.413865 6.673468 0.000000 3.695524 6.371715 4.315070 6.926889 6.929238 8.302391 8.302987 4.952301 4.873982 3.752024 4.838411 2.424680 5.418269 2.817976 5.247081 4.281847 5.693657 1.392938 6.665533 2.413541 6.881187 0.000000 6.311995 9.646111 4.997949 10.987898 9.753105 11.908574 11.180577 8.628438 7.230664 4.266162 2.790111 5.183234 2.439988 5.412310 3.754203 4.911853 2.408490 6.234005 1.396483 6.632124 1.390730 7.304154 0.000000 4.533574 7.315569 5.042033 7.820220 8.039195 9.266387 9.388290 5.876268 5.793706 4.268832 5.181845 2.790942 5.407580 2.440203 4.908260 3.753869 6.240453 2.408286 6.627939 1.396434 7.309395 1.390608 7.477647 0.000000 5.131394 2.132209 6.345268 1.094511 3.292264 2.177081 3.328498 2.836250 4.186111 7.279980 8.661060 7.237864 9.556096 7.975261 9.391833 8.733601 9.226630 6.786483 10.853026 8.241761 10.564566 7.127120 11.310940 7.855540 0.000000 4.928489 2.129149 6.196514 1.097620 2.713979 2.155595 2.947412 2.620246 4.062137 7.085534 8.495718 6.954711 9.539150 7.864625 9.537827 8.856074 8.924968 6.203077 10.829909 8.051982 10.293887 6.473426 11.170366 7.420509 1.780126 0.000000 4.246197 2.131560 5.114497 2.718972 1.097646 2.953425 2.156001 2.621637 3.175240 6.170893 7.367397 6.468597 8.627972 7.695000 9.030690 8.659897 7.399620 5.769231 9.741449 8.216081 8.680583 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0.06876 0.18042 1.17435 0.81399 0.75269 0.54530 0.91343 0.86910 0.84743 0.15945 0.12785 0.21459 1.17435 0.81399 0.75204 0.54534 0.84556 0.92360 0.86232 0.21558 0.09576 0.19754 1.17437 0.81410 0.75577 0.51011 0.90500 0.88537 0.83959 -0.00970 0.18422 0.18112 1.17436 0.81410 0.75457 0.51435 0.84618 0.92769 0.85990 0.18989 0.00268 0.18080 1.17437 0.81411 0.75506 0.51959 0.92065 0.87562 0.83160 0.11790 0.12858 0.11107 1.17437 0.81411 0.75513 0.52035 0.83528 0.94431 0.84766 0.11249 0.15203 0.09549 0.52122 0.24407 0.52175 0.29413 0.52127 0.29225 0.52224 0.24743 0.51945 0.24634 0.51949 0.26777 0.51949 0.26724 0.51949 0.24762 0.51882 0.29496 0.51819 0.24286 0.51715 0.25804 0.52409 0.25360 0.51988 0.25838 0.51984 0.25824 0.51794 0.22114 0.51936 0.22985 0.51997 0.23227 0.52013 0.23345 0.52054 0.24306 0.52103 0.24342 0.52064 0.24510 0.52095 0.24559 -0.5860 0.8266 1.0753 1.4774 -122.0028 -131.6262 -137.5084 -3.4077 -10.2719 -5.0257 8.3763 -1.2471 -7.1293 -3.4077 -10.2719 -5.0257 46.0389 29.2092 -6.2195 45.3077 -23.8758 -16.1034 25.1191 6.8685 17.9730 -14.0381 -10628.6288 -2797.1301 -739.8135 -223.6315 -186.0007 -13.9603 -17.1712 -21.7434 1.5177 -2266.1677 -1982.3541 -597.6538 -65.6639 26.4492 -17.4586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:23,24,21,22,6,7,19,20,17,18,15,16,4,5,8,9,13,14,11,12,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:46ONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s5s6;s2;s1s8;s3;s10;s10;s11;s12;s13;s14s15;s11;s12;s13;s14;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.731273 0.000000 1.460848 4.848076 0.000000 4.872549 1.486952 6.134291 0.000000 4.437044 1.487697 5.344906 2.358399 0.000000 6.103605 2.385991 7.228255 1.548443 2.474167 0.000000 5.888951 2.396256 6.813800 2.464858 1.552890 1.567142 0.000000 2.404153 1.475132 3.698833 2.482770 2.505354 3.751387 3.766316 0.000000 1.481431 2.481562 2.370722 3.825096 3.101922 4.857914 4.516736 1.534351 0.000000 2.333487 6.005895 1.328458 7.191884 6.590995 8.390503 8.069273 4.734130 3.578797 0.000000 3.682171 7.191336 2.348359 8.473611 7.625405 9.567127 9.096648 6.030330 4.711298 1.495786 0.000000 2.794402 6.444882 2.517230 7.411836 7.205999 8.769848 8.664092 5.031820 4.256441 1.493918 2.606645 0.000000 4.810317 8.303694 3.556371 9.546958 8.853619 10.666282 10.280922 7.150569 5.856943 2.571387 1.433460 3.240270 0.000000 3.993596 7.497217 3.689594 8.372365 8.400188 9.771618 9.799524 6.110757 5.399840 2.563448 3.233443 1.433577 3.231110 0.000000 5.139493 8.605674 4.164939 9.715884 9.369274 10.931100 10.749177 7.406364 6.278676 3.080073 2.568559 3.195620 1.465466 2.566216 0.000000 4.828221 8.278678 4.209565 9.237717 9.184339 10.563011 10.550061 6.993821 6.096235 3.074567 3.187797 2.572708 2.566212 1.466467 1.373058 0.000000 4.214983 7.412663 2.823386 8.785679 7.570339 9.732610 9.042833 6.381494 4.980998 2.498821 1.420861 3.737875 2.462296 4.568613 3.840661 4.587107 0.000000 2.819716 6.146426 3.100332 6.955076 6.862616 8.367486 8.317486 4.674989 4.254101 2.508128 3.730638 1.421504 4.561585 2.460872 4.585928 3.842050 4.575294 0.000000 6.041918 9.409267 4.678292 10.720349 9.835134 11.749022 11.244047 8.340249 6.957350 3.850965 2.455805 4.620641 1.427835 4.583618 2.466800 3.762533 2.803379 5.882818 0.000000 4.864447 8.117243 4.876181 8.791144 9.111708 10.271761 10.463998 6.701500 6.274915 3.847884 4.610340 2.458253 4.573210 1.428189 3.751435 2.462423 5.890882 2.804376 5.856528 0.000000 5.587365 8.645074 4.164032 10.056432 8.714891 10.920346 10.141613 7.699436 6.251880 3.810203 2.469042 4.976243 2.857621 5.595268 4.320065 5.338846 1.408892 5.885325 2.437186 6.916965 0.000000 3.993943 6.935930 4.461335 7.508229 7.757429 8.996319 9.133165 5.474104 5.356406 3.816159 4.958925 2.468527 5.573730 2.853657 5.325070 4.315657 5.879715 1.408140 6.894221 2.435719 7.129637 0.000000 6.377216 9.573824 4.935192 10.961050 9.788620 11.877372 11.196026 8.591638 7.139730 4.342027 2.850482 5.338256 2.477239 5.602245 3.779904 5.002961 2.441087 6.446463 1.405665 6.903358 1.415786 7.576132 0.000000 4.882640 7.884273 5.200080 8.414170 8.842587 9.932540 10.178468 6.442187 6.273663 4.344415 5.323419 2.852555 5.583219 2.475801 4.987774 3.775074 6.448707 2.442265 6.888729 1.404909 7.588862 1.415867 7.783106 0.000000 5.038727 2.140591 6.327778 1.104550 3.329751 2.228903 3.400816 2.827190 4.140696 7.288180 8.611407 7.389987 9.565151 8.191919 9.571703 9.007293 9.084801 7.003895 10.786955 8.525062 10.368729 7.448164 11.159885 8.198296 0.000000 5.038124 2.165667 6.387235 1.121250 2.763323 2.201999 2.993478 2.714135 4.195720 7.361188 8.701706 7.432346 9.829879 8.433470 10.003336 9.440494 9.004850 6.770929 11.043460 8.729280 10.321499 7.194187 11.275547 8.180638 1.799360 0.000000 4.518482 2.161441 5.475691 2.778757 1.121665 3.048573 2.208754 2.716257 3.410672 6.646762 7.709931 7.161080 9.016134 8.431412 9.579940 9.346015 7.593684 6.628728 10.014560 9.067805 8.771108 7.462393 9.921220 8.655159 3.826229 2.722889 0.000000 4.300801 2.148663 4.929422 3.328382 1.103893 3.383223 2.223509 2.888684 2.905066 6.233748 7.099354 7.055934 8.328890 8.276387 8.967405 8.940943 6.908112 6.879060 9.198361 9.137131 7.956866 7.926296 9.049882 8.998733 4.182451 3.821329 1.798286 0.000000 6.545921 2.904576 7.602087 2.190349 3.190363 1.103205 2.206510 4.293248 5.264360 8.766742 9.903382 9.188333 10.911692 10.097042 11.111986 10.772436 10.123308 8.921081 11.970445 10.627250 11.269006 9.565741 12.146274 10.398008 2.419013 3.068388 3.972237 3.899053 0.000000 6.947448 3.314442 8.137590 2.206248 3.273484 1.103921 2.235358 4.553077 5.780579 9.265782 10.485017 9.552285 11.612005 10.559811 11.861666 11.429735 10.643889 9.026583 12.721813 10.963707 11.855122 9.548363 12.845484 10.512314 2.800402 2.397138 3.564521 4.250801 1.783811 0.000000 6.618351 3.297499 7.533557 3.218307 2.204940 2.232914 1.104011 4.534086 5.305555 8.779545 9.786518 9.361663 11.033638 10.560581 11.572374 11.377440 9.630540 8.908425 11.971220 11.198059 10.709516 9.697158 11.839697 10.821911 4.222568 3.435278 2.380044 2.819184 2.982102 2.408075 0.000000 6.305510 2.966732 7.070938 3.231796 2.198609 2.208276 1.103131 4.364622 4.851489 8.367300 9.282082 9.097132 10.410389 10.197946 10.909407 10.817045 9.180937 8.905349 11.288831 10.960753 10.186595 9.807874 11.202435 10.799603 3.988198 3.959459 3.059289 2.400801 2.333583 2.947991 1.781674 0.000000 2.641870 2.163554 3.973496 2.852788 2.765962 4.121963 4.073698 1.120972 2.179365 4.892000 6.218712 5.034963 7.425929 6.209765 7.736252 7.261924 6.496904 4.387661 8.628273 6.684931 7.849248 5.090960 8.824598 6.218939 3.359751 2.630091 2.498653 3.260796 4.872023 4.725131 4.612239 4.854615 0.000000 2.584313 2.106379 3.957782 2.649155 3.431134 4.096650 4.473700 1.105618 2.153850 4.798273 6.184212 4.851938 7.156236 5.733878 7.189912 6.619761 6.762491 4.522538 8.431043 6.179700 8.103280 5.132934 8.856439 5.931587 2.547039 2.890696 3.700170 3.884563 4.489613 4.851669 5.304739 5.047753 1.793225 0.000000 2.127813 2.722514 2.643870 4.059268 3.465563 4.958023 4.674594 2.183567 1.104875 3.833092 4.820297 4.632771 5.796526 5.593455 6.143721 6.056235 5.162995 4.907448 6.839550 6.551787 6.327758 6.008239 7.082877 6.746848 4.205723 4.673767 4.060646 3.144432 5.134033 5.979272 5.594902 4.786772 3.104772 2.514591 0.000000 2.115132 2.826684 2.564421 4.257055 2.879836 5.055669 4.373182 2.208963 1.105869 3.851764 4.765642 4.736319 6.033670 5.998697 6.689034 6.670595 4.710921 4.703781 6.990133 6.956469 5.906621 5.904079 6.952217 6.932692 4.796787 4.571460 3.064304 2.397220 5.549070 5.953561 5.021199 4.663622 2.540807 3.097462 1.802200 0.000000 6.125945 9.467195 5.130193 10.574336 10.253747 11.755787 11.589550 8.328731 7.182045 4.129721 3.480737 4.273197 2.164041 3.499548 1.099100 2.102794 4.614344 5.657686 2.601393 4.517333 4.832076 6.319828 4.001448 5.841122 10.377602 10.922572 10.529932 9.817690 11.863707 12.712596 12.447757 11.683219 8.728909 8.075506 6.932584 7.601653 0.000000 5.677910 8.956484 5.192009 9.816789 9.964573 11.167590 11.273496 7.696884 6.909051 4.122729 4.265261 3.483336 3.499885 2.164565 2.103053 1.099067 5.658326 4.617280 4.530809 2.597991 6.334402 4.831867 5.858735 3.999929 9.477432 10.032329 10.165307 9.776625 11.317478 12.019295 12.137686 11.536117 8.004147 7.196740 6.800339 7.574100 2.340982 0.000000 3.817637 6.770376 2.588004 8.149574 6.778773 9.040962 8.265187 5.789255 4.436395 2.661441 2.163742 3.909745 3.444073 5.000317 4.725116 5.282394 1.094007 4.450013 3.897192 6.248555 2.177030 5.807008 3.436586 6.594826 8.558896 8.313878 6.715223 6.113242 9.509405 9.912232 8.774896 8.449566 5.806206 6.313292 4.779792 3.986793 5.580956 6.376063 0.000000 2.444967 5.549434 2.880312 6.404422 6.090330 7.748637 7.575459 4.112121 3.727848 2.688076 3.920427 2.170479 5.009234 3.446645 5.294583 4.734161 4.462861 1.092807 6.253344 3.896885 5.821578 2.168759 6.602561 3.431844 6.612446 6.160685 5.749819 6.103787 8.390233 8.379860 8.083716 8.202830 3.662780 4.189703 4.560083 4.001714 6.389328 5.589256 4.079440 0.000000 6.933593 10.289836 5.619510 11.570852 10.787288 12.616318 12.169537 9.222798 7.865334 4.737738 3.445066 5.338057 2.175417 5.031778 2.637050 3.964439 3.900091 6.649630 1.096725 6.196453 3.431276 7.540600 2.168923 7.349020 11.566228 11.922642 11.008729 10.161722 12.784037 13.602264 12.934221 12.186519 9.554440 9.231062 7.672750 7.970677 2.311318 4.503536 4.993857 7.132520 0.000000 5.836552 9.007870 5.793392 9.636374 10.066217 11.119909 11.380461 7.628244 7.207430 4.731453 5.325758 3.446787 5.018848 2.175670 3.948470 2.629328 6.657358 3.901038 6.196735 1.096672 7.565129 3.430593 7.365961 2.169044 9.283567 9.609985 10.072819 10.093339 11.412130 11.816000 12.151470 11.846883 7.675257 7.027962 7.384903 7.931746 4.483174 2.303176 7.127914 4.993517 6.351065 0.000000 6.210560 9.009931 4.839003 10.448095 8.901279 11.205142 10.294167 8.162913 6.720999 4.672592 3.457336 5.873799 3.952954 6.602254 5.415270 6.420043 2.174920 6.646925 3.433181 7.901648 1.095363 7.914370 2.184545 8.482884 10.856270 10.701167 8.914244 8.076150 11.586186 12.120626 10.778902 10.306494 8.264398 8.685132 6.839503 6.209575 5.903836 7.424832 2.510195 6.441827 4.340620 8.590248 0.000000 4.499817 7.022251 5.156733 7.446224 7.776421 8.926347 9.102961 5.607894 5.727453 4.680699 5.854149 3.456288 6.576416 3.948958 6.404195 5.410604 6.636899 2.173059 7.870903 3.431608 7.907056 1.095356 8.461029 2.184152 7.441556 6.975679 7.351562 8.056754 9.583292 9.364915 9.570660 9.873511 5.036711 5.308551 6.499826 6.220148 7.407888 5.904244 6.424863 2.496875 8.556720 4.340090 8.609125 0.000000 7.444262 10.551998 5.993736 11.960666 10.707526 12.823887 12.086343 9.619986 8.146667 5.437007 3.945883 6.415250 3.465442 6.612666 4.639747 5.918213 3.437066 7.517474 2.173002 7.880203 2.184649 8.621823 1.095424 8.790712 12.174745 12.298174 10.852939 9.917819 13.071471 13.802888 12.712835 12.040000 9.863521 9.909734 8.051989 7.907418 4.666752 6.692561 4.347834 7.667388 2.498257 8.275781 2.523389 9.501208 0.000000 5.856793 8.622647 6.269509 9.007977 9.621124 10.547528 10.900801 7.211112 7.197780 5.439521 6.399001 3.947955 6.590516 3.464764 5.900142 4.634444 7.519746 3.437785 7.862127 2.172859 8.635039 2.184987 8.789259 1.095449 8.734050 8.699492 9.396726 9.861491 11.019823 11.052254 11.520247 11.571276 6.935313 6.627370 7.682998 7.887629 6.670724 4.665176 7.660801 4.340625 8.254127 2.499609 9.525066 2.523146 9.772944 0.000000 0.3541877 0.1115430 0.0910240 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= 271 272 272 272 272 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 14474 LenP2D= 44587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.76D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 269 269 269 270 270 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -996.368018026817 -996.473949343702 -0.105931316886 -996.658649107642 -0.184699763940 -996.316258182732 0.342390924910 -996.679033176093 -0.362774993360 -996.716443337156 -0.037410161064 -996.716793813636 -0.000350476480 -996.716837615865 -0.000043802228 -996.716851470839 -0.000013854974 -996.717201160049 -0.000349689210 -996.717207424857 -0.000006264807 -996.717204163976 0.000003260881 -996.717208435391 -0.000004271415 -996.717208536523 -0.000000101132 -996.717208541335 -0.000000004812 -996.717208541535 -0.000000000200 -996.717208541552 -0.000000000017 -996.717208541579 -0.000000000027 -996.717208542 18 9.933390785443e+02 -6.149200013363e+03 2.244177165070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 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. -2.30546753e-01 3.25194815e-01 4.23053688e-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 8 7 7 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 -0.018386407 0.024550090 -0.002387456 0.013134860 0.001846712 -0.005064771 0.006013415 -0.028018195 -0.001968424 -0.006541852 0.000795908 -0.009144962 -0.005544823 -0.014095037 -0.001913020 -0.017375793 0.004864696 -0.006447103 -0.009096346 -0.013966215 0.005999086 0.011581370 0.001779228 -0.010785256 -0.018623742 -0.014244635 -0.004804321 0.029933124 0.013704623 -0.003683643 -0.023704627 0.000051242 0.010682130 0.000863753 -0.013706030 0.007125767 0.009526201 0.007605088 -0.015144934 0.006995990 0.004243456 -0.014283196 0.008576193 -0.021890699 0.000149377 -0.013013308 0.019034145 0.003131260 -0.001354975 -0.005287768 0.005887167 0.001208317 0.005772518 0.014872474 0.009201740 -0.006103500 -0.001399830 -0.000228387 0.013542725 0.000029021 -0.004140396 -0.010204381 0.009406999 -0.008182323 -0.001456095 0.010951749 0.013867684 -0.001451509 -0.004802061 0.006927140 0.013140885 -0.005957312 0.003433072 0.004366436 -0.004737809 0.001613568 0.010238636 0.010043072 0.004389586 0.005958293 0.012836144 0.006764879 -0.002207294 -0.000055870 -0.002340763 0.000733483 -0.004252326 -0.005338030 0.003696668 0.001177779 -0.002428355 -0.003203177 0.005266578 0.000178789 -0.004772839 -0.000825746 -0.000500913 0.006157416 0.013837528 0.000043738 0.002943150 -0.005470707 -0.003219266 -0.004439566 -0.004819441 -0.003475339 -0.006460660 0.003924709 0.006046514 -0.001360529 -0.003612814 0.001996093 0.006042704 -0.003096868 -0.005824401 0.002048199 0.000355512 -0.001503825 -0.004768729 -0.002209224 0.002628458 0.003514709 -0.004193111 0.004278448 0.000818566 -0.004163036 -0.000108448 -0.005400189 0.003946129 -0.004194983 0.002203549 0.004589491 0.005628421 -0.003285240 0.000276209 0.000295953 0.006669162 0.000735059 0.029933124 0.008753069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -996.745355991679 -996.745433416526 -0.000077424847 -996.745432930734 0.000000485792 -996.745316245327 0.000116685407 -996.745321067654 -0.000004822327 -996.745318695822 0.000002371832 -996.745321455310 -0.000002759488 -996.745321539175 -0.000000083865 -996.745321540795 -0.000000001621 -996.745321541037 -0.000000000241 -996.745321541153 -0.000000000116 -996.745321541133 0.000000000020 -996.745321541 12 9.916509407305e+02 -6.049800424536e+03 2.195572721301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 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. (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 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 -18.792860 -14.038237 -13.984878 -9.944448 -9.934593 -9.923344 -9.923056 -9.922765 -9.922171 -9.916579 -9.913229 -9.913002 -9.910449 -9.909996 -9.909256 -9.908318 -9.908015 -9.907696 -9.907475 -9.907233 -9.906001 -9.905143 -9.891548 -9.890853 -0.970186 -0.844225 -0.815607 -0.780221 -0.775733 -0.728645 -0.710890 -0.690621 -0.684864 -0.680194 -0.652882 -0.650026 -0.636774 -0.581820 -0.580936 -0.552717 -0.543497 -0.541336 -0.516997 -0.507360 -0.503782 -0.500333 -0.463910 -0.446055 -0.440484 -0.433760 -0.432113 -0.421894 -0.416843 -0.411177 -0.396636 -0.392745 -0.390759 -0.378760 -0.377343 -0.375539 -0.364090 -0.354199 -0.345509 -0.340987 -0.337423 -0.329644 -0.324874 -0.319601 -0.313543 -0.310307 -0.307892 -0.302744 -0.299367 -0.295018 -0.293330 -0.287404 -0.275867 -0.274020 -0.242370 -0.237659 -0.223988 -0.218463 -0.202701 -0.184060 -0.160905 -0.079942 -0.071071 -0.034418 -0.032011 -0.003823 0.022175 0.036094 0.071905 0.091650 0.094130 0.097637 0.103164 0.105455 0.106214 0.108260 0.113391 0.114311 0.119387 0.123979 0.127809 0.135612 0.136902 0.142145 0.144611 0.148321 0.151315 0.157895 0.160445 0.169702 0.173749 0.186041 0.189508 0.190802 0.199807 0.202367 0.212723 0.216605 0.217456 0.220496 0.224058 0.229593 0.238069 0.241637 0.246350 0.249761 0.256632 0.258383 0.259617 0.264770 0.274288 0.278270 0.280900 0.282719 0.286063 0.288086 0.295973 0.302340 0.306876 0.317314 0.322955 0.324559 0.334921 0.337635 0.342009 0.346737 0.350011 0.352796 0.359176 0.360591 0.363909 0.366915 0.367461 0.372366 0.374178 0.377409 0.383047 0.389128 0.394013 0.398076 0.402769 0.406791 0.413355 0.414873 0.418910 0.421719 0.430351 0.432255 0.438542 0.446368 0.448617 0.450228 0.458504 0.467125 0.473093 0.483292 0.495322 0.496948 0.512662 0.519981 0.527575 0.539802 0.549687 0.558496 0.568284 0.577042 0.579989 0.587982 0.598981 0.605582 0.620118 0.627760 0.640178 0.661049 0.668401 0.680255 0.691356 0.711570 0.717510 0.720302 0.744194 0.769156 0.783954 0.795497 0.804397 0.845512 0.850319 0.858547 0.874823 0.879489 0.896868 0.921133 0.924541 0.926925 0.935919 0.948392 0.952565 0.959511 0.969154 0.981046 0.988106 0.997789 1.006624 1.010063 1.025601 1.034319 1.037985 1.043765 1.066180 1.077207 1.099491 1.108640 1.110881 1.132103 1.141749 1.148142 1.152735 1.156546 1.183500 1.200077 1.215053 1.222728 1.230949 1.242805 1.252416 1.270625 1.306816 1.314659 1.345665 1.426956 1.454673 1.476041 1.503535 1.507539 1.550251 1.767762 22.255357 22.431471 22.486346 22.498571 22.546844 22.570129 22.573498 22.576460 22.583943 22.588884 22.608895 22.641741 22.646467 22.675814 22.683237 22.686547 22.697804 22.722380 22.762183 22.777853 22.793999 31.511973 31.540389 41.522053 29.117195 22.046533 22.049221 15.952484 15.957876 15.954238 15.953699 15.953669 15.954242 15.957722 15.958401 15.958482 15.953453 15.955115 15.955411 15.955378 15.954393 15.955616 15.954462 15.955729 15.954065 15.954166 15.958278 15.958069 2.443323 1.683506 1.808451 1.517331 1.695363 1.537219 1.469974 1.609335 1.705018 1.631956 1.626758 1.475872 1.708716 1.590075 1.558609 1.533178 1.512393 1.507337 1.379142 1.336835 1.385513 1.458538 1.389790 1.302781 1.250364 0.964619 1.288215 1.336049 1.026322 1.407028 1.366729 1.378481 1.378533 1.236790 1.257587 1.247324 1.319384 1.267805 1.167092 1.300250 1.368860 1.153531 1.297586 1.523152 1.452807 1.393969 1.445800 1.361505 1.331133 1.423201 1.445615 1.320131 1.075129 1.122268 1.422510 1.150727 1.351468 2.011744 1.572170 1.605079 1.659606 1.417924 1.692404 1.446130 1.436961 1.775160 1.856020 2.378905 1.583704 1.089909 1.497424 1.182301 1.330802 1.311190 1.432111 1.386372 1.526378 1.376913 1.414817 1.318889 1.190056 1.189351 1.136911 1.188851 1.252158 1.301460 1.260414 1.329457 1.232177 1.288801 1.440745 1.400419 1.322929 1.379937 1.804909 1.390167 1.292707 1.162051 1.324068 1.342032 1.256605 1.329148 1.366342 1.333793 1.398642 1.456721 1.232391 1.305463 1.227718 1.229154 1.301378 1.530115 1.506152 1.301133 1.360548 1.496108 1.364092 1.437349 1.311299 1.629952 1.442188 1.699802 1.613297 1.893376 1.846399 1.786916 1.750049 1.737083 1.861154 1.813724 1.793416 1.764470 1.588342 1.686662 1.789095 1.858649 1.580438 1.242708 1.667685 1.868508 2.094980 1.654945 2.000174 1.888815 1.669256 1.970341 2.091163 2.274469 2.165202 2.169686 2.331965 2.248062 2.097374 2.308727 2.324587 2.100972 1.961945 1.980185 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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 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 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13256 0.85910 0.96216 0.94989 0.91472 1.11288 1.31944 0.19436 0.35385 0.47170 1.15945 0.83083 0.83610 0.75000 0.90197 0.94340 1.15362 0.07632 0.11321 0.32899 1.16026 0.82967 0.92977 0.83348 0.82535 1.04300 0.88333 -0.00709 0.19599 0.29094 1.17437 0.81420 0.73446 0.61829 0.80584 0.87615 0.93637 0.05957 0.12084 0.22246 1.17437 0.81421 0.73340 0.62339 0.88300 0.86695 0.87061 0.10592 0.13987 0.14971 1.17431 0.81424 0.72630 0.61701 0.89138 0.84510 0.91599 0.15247 0.09396 0.20751 1.17431 0.81424 0.72588 0.62116 0.85757 0.88768 0.90635 0.10672 0.16142 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AuxInfo=1/0/N:23,24,21,22,6,7,19,20,17,18,15,16,4,5,8,9,13,14,11,12,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:46ONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s5s6;s2;s1s8;s3;s10;s10;s11;s12;s13;s14s15;s11;s12;s13;s14;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000032958 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:23,24,21,22,6,7,19,20,17,18,15,16,4,5,8,9,13,14,11,12,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:46ONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s5s6;s2;s1s8;s3;s10;s10;s11;s12;s13;s14s15;s11;s12;s13;s14;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13760.inp" -scrdir="/scratch/" chk=000032958-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 000032958 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 16 14 14 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 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 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 2 2 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 (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| 0.000306 0.000077 0.101935 0.025508 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.525829e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1865.8314193853 284 664 284 85 85 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 46 46 46 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 0 296.2374999999998 AuxInfo=1/0/N:23,24,21,22,6,7,19,20,17,18,15,16,4,5,8,9,13,14,11,12,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:46ONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s5s6;s2;s1s8;s3;s10;s10;s11;s12;s13;s14s15;s11;s12;s13;s14;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.731274 0.000000 1.460848 4.848076 0.000000 4.872549 1.486952 6.134291 0.000000 4.437044 1.487697 5.344906 2.358399 0.000000 6.103605 2.385992 7.228255 1.548443 2.474167 0.000000 5.888951 2.396256 6.813799 2.464858 1.552890 1.567143 0.000000 2.404153 1.475132 3.698833 2.482770 2.505354 3.751387 3.766316 0.000000 1.481431 2.481563 2.370722 3.825096 3.101922 4.857915 4.516736 1.534351 0.000000 2.333486 6.005895 1.328459 7.191884 6.590995 8.390503 8.069274 4.734129 3.578797 0.000000 3.682170 7.191336 2.348359 8.473611 7.625405 9.567128 9.096648 6.030330 4.711298 1.495786 0.000000 2.794402 6.444882 2.517230 7.411836 7.205999 8.769848 8.664092 5.031819 4.256441 1.493917 2.606645 0.000000 4.810316 8.303693 3.556371 9.546958 8.853618 10.666282 10.280921 7.150568 5.856943 2.571387 1.433459 3.240270 0.000000 3.993595 7.497217 3.689594 8.372365 8.400188 9.771619 9.799524 6.110757 5.399839 2.563447 3.233442 1.433577 3.231110 0.000000 5.139493 8.605674 4.164939 9.715884 9.369275 10.931101 10.749178 7.406364 6.278676 3.080072 2.568558 3.195621 1.465466 2.566216 0.000000 4.828221 8.278678 4.209566 9.237717 9.184340 10.563011 10.550061 6.993821 6.096235 3.074567 3.187797 2.572709 2.566212 1.466467 1.373058 0.000000 4.214982 7.412662 2.823386 8.785679 7.570339 9.732610 9.042832 6.381493 4.980997 2.498821 1.420861 3.737875 2.462296 4.568612 3.840660 4.587107 0.000000 2.819717 6.146427 3.100333 6.955077 6.862616 8.367487 8.317487 4.674989 4.254102 2.508128 3.730638 1.421504 4.561585 2.460872 4.585928 3.842051 4.575294 0.000000 6.041918 9.409267 4.678292 10.720350 9.835134 11.749023 11.244048 8.340249 6.957349 3.850965 2.455805 4.620641 1.427835 4.583618 2.466799 3.762533 2.803379 5.882819 0.000000 4.864447 8.117244 4.876182 8.791145 9.111709 10.271761 10.463999 6.701501 6.274916 3.847884 4.610340 2.458254 4.573210 1.428190 3.751436 2.462424 5.890881 2.804376 5.856528 0.000000 5.587365 8.645074 4.164032 10.056431 8.714891 10.920346 10.141613 7.699435 6.251879 3.810203 2.469042 4.976242 2.857621 5.595267 4.320064 5.338847 1.408892 5.885325 2.437186 6.916965 0.000000 3.993943 6.935930 4.461335 7.508229 7.757429 8.996319 9.133165 5.474104 5.356405 3.816158 4.958924 2.468527 5.573729 2.853656 5.325070 4.315656 5.879714 1.408139 6.894222 2.435719 7.129637 0.000000 6.377217 9.573825 4.935193 10.961051 9.788621 11.877373 11.196026 8.591638 7.139730 4.342028 2.850483 5.338257 2.477239 5.602245 3.779904 5.002962 2.441087 6.446464 1.405665 6.903358 1.415787 7.576133 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8.914245 8.076151 11.586186 12.120626 10.778903 10.306495 8.264398 8.685133 6.839504 6.209575 5.903837 7.424833 2.510196 6.441827 4.340620 8.590249 0.000000 4.499817 7.022251 5.156734 7.446224 7.776421 8.926348 9.102962 5.607895 5.727454 4.680699 5.854150 3.456289 6.576416 3.948958 6.404196 5.410605 6.636899 2.173059 7.870904 3.431608 7.907056 1.095356 8.461030 2.184151 7.441556 6.975679 7.351563 8.056755 9.583292 9.364915 9.570660 9.873511 5.036711 5.308551 6.499826 6.220149 7.407889 5.904244 6.424863 2.496876 8.556721 4.340091 8.609125 0.000000 7.444262 10.551998 5.993736 11.960666 10.707527 12.823888 12.086344 9.619985 8.146666 5.437007 3.945883 6.415250 3.465442 6.612665 4.639746 5.918213 3.437067 7.517475 2.173002 7.880203 2.184650 8.621822 1.095423 8.790711 12.174744 12.298174 10.852940 9.917820 13.071471 13.802888 12.712836 12.040001 9.863521 9.909734 8.051989 7.907418 4.666752 6.692561 4.347834 7.667387 2.498256 8.275781 2.523389 9.501208 0.000000 5.856794 8.622648 6.269510 9.007977 9.621125 10.547528 10.900802 7.211112 7.197780 5.439521 6.399001 3.947956 6.590516 3.464765 5.900142 4.634444 7.519746 3.437785 7.862127 2.172859 8.635039 2.184988 8.789259 1.095449 8.734050 8.699492 9.396727 9.861492 11.019823 11.052255 11.520248 11.571276 6.935313 6.627370 7.682998 7.887629 6.670724 4.665175 7.660801 4.340626 8.254127 2.499609 9.525067 2.523147 9.772944 0.000000 C21H22N2O 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 0 296.2374999999998 AuxInfo=1/0/N:23,24,21,22,6,7,19,20,17,18,15,16,4,5,8,9,13,14,11,12,10,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:46ONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s5s6;s2;s1s8;s3;s10;s10;s11;s12;s13;s14s15;s11;s12;s13;s14;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3541877 0.1115430 0.0910240 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= 17766 NPrTT= 90670 LenC2= 14474 LenP2D= 44587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.76D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 269 269 270 270 270 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -996.432263795657 -996.517748743067 -0.085484947409 -996.672519184686 -0.154770441619 -996.169031896662 0.503487288024 -996.686816870257 -0.517784973596 -996.742877097694 -0.056060227436 -996.744914724684 -0.002037626991 -996.745588419933 -0.000673695248 -996.745622887595 -0.000034467663 -996.745634631402 -0.000011743807 -996.745311169502 0.000323461900 -996.745312145274 -0.000000975772 -996.745311468356 0.000000676918 -996.745312458690 -0.000000990334 -996.745312487087 -0.000000028397 -996.745312490311 -0.000000003224 -996.745312491022 -0.000000000711 -996.745312491024 -0.000000000002 -996.745312491014 0.000000000011 -996.745312491 19 9.916510157922e+02 -6.049800408017e+03 2.195572660348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518732. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 8.16D+02 1.42D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 2.58D+02 3.41D+00. 138 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 1.00D+00 7.68D-02. 138 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 5.58D-04 1.96D-03. 86 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 1.05D-07 2.50D-05. 7 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 1.29D-11 1.95D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 3.50D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 648 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.621 30.627 314.188 -36.011 8.712 174.680 501.569 65.406 630.879 -111.119 24.785 344.165 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4901.500S Wed May 3 00:31:21 2017 -18.79286 -14.03824 -13.98487 -9.94445 -9.93459 -9.92335 -9.92306 -9.92276 -9.92216 -9.91657 -9.91323 -9.91300 -9.91045 -9.90999 -9.90926 -9.90831 -9.90803 -9.90771 -9.90747 -9.90723 -9.90602 -9.90514 -9.89155 -9.89085 -0.97019 -0.84422 -0.81561 -0.78023 -0.77573 -0.72864 -0.71089 -0.69062 -0.68487 -0.68020 -0.65288 -0.65003 -0.63678 -0.58182 -0.58094 -0.55272 -0.54350 -0.54134 -0.51699 -0.50736 -0.50378 -0.50034 -0.46391 -0.44605 -0.44048 -0.43376 -0.43211 -0.42189 -0.41684 -0.41118 -0.39664 -0.39274 -0.39076 -0.37876 -0.37734 -0.37554 -0.36409 -0.35420 -0.34551 -0.34099 -0.33742 -0.32965 -0.32488 -0.31960 -0.31354 -0.31031 -0.30789 -0.30275 -0.29937 -0.29502 -0.29333 -0.28740 -0.27587 -0.27402 -0.24237 -0.23766 -0.22399 -0.21846 -0.20270 -0.18406 -0.16090 -0.07995 -0.07107 -0.03442 -0.03201 -0.00382 0.02217 0.03610 0.07191 0.09165 0.09413 0.09763 0.10316 0.10545 0.10622 0.10825 0.11339 0.11431 0.11939 0.12398 0.12781 0.13560 0.13690 0.14214 0.14462 0.14832 0.15132 0.15790 0.16045 0.16970 0.17375 0.18604 0.18951 0.19080 0.19981 0.20237 0.21272 0.21660 0.21746 0.22050 0.22404 0.22957 0.23806 0.24163 0.24635 0.24976 0.25663 0.25838 0.25962 0.26477 0.27429 0.27828 0.28088 0.28271 0.28604 0.28807 0.29598 0.30233 0.30688 0.31732 0.32295 0.32457 0.33494 0.33763 0.34201 0.34674 0.35003 0.35280 0.35919 0.36060 0.36390 0.36693 0.36746 0.37233 0.37418 0.37742 0.38305 0.38913 0.39403 0.39806 0.40278 0.40677 0.41337 0.41487 0.41889 0.42173 0.43036 0.43226 0.43854 0.44637 0.44862 0.45023 0.45850 0.46712 0.47310 0.48330 0.49533 0.49696 0.51265 0.51999 0.52756 0.53979 0.54970 0.55849 0.56829 0.57703 0.57997 0.58800 0.59899 0.60558 0.62011 0.62777 0.64016 0.66106 0.66840 0.68024 0.69138 0.71159 0.71752 0.72033 0.74423 0.76917 0.78393 0.79550 0.80442 0.84553 0.85031 0.85856 0.87483 0.87950 0.89687 0.92113 0.92455 0.92693 0.93592 0.94839 0.95256 0.95949 0.96913 0.98104 0.98810 0.99778 1.00662 1.01005 1.02559 1.03432 1.03800 1.04377 1.06618 1.07720 1.09948 1.10863 1.11088 1.13211 1.14175 1.14814 1.15272 1.15655 1.18350 1.20008 1.21504 1.22273 1.23096 1.24281 1.25242 1.27061 1.30682 1.31463 1.34566 1.42696 1.45468 1.47606 1.50355 1.50755 1.55025 1.76776 22.25535 22.43147 22.48635 22.49857 22.54685 22.57013 22.57350 22.57646 22.58394 22.58889 22.60890 22.64174 22.64647 22.67581 22.68324 22.68654 22.69780 22.72238 22.76219 22.77785 22.79400 31.51198 31.54040 41.52205 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 O N N 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 -0.270667 -0.093839 0.015295 -0.362397 -0.361474 -0.438346 -0.445913 -0.374695 -0.273346 -0.194352 0.236666 0.240882 0.398644 0.407636 -0.412239 -0.411346 -0.364957 -0.334677 -0.416245 -0.419465 -0.244582 -0.255873 -0.246408 -0.246487 0.229357 0.176541 0.178261 0.222282 0.229483 0.206170 0.209601 0.227311 0.183600 0.232214 0.224067 0.216301 0.211483 0.210339 0.255195 0.255315 0.239225 0.239336 0.230536 0.230740 0.230131 0.230699 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 O N N C C C C C C C C C C C C C C C C C C C C C -0.270667 -0.093839 0.015295 0.043501 0.039069 -0.002694 -0.009002 0.041119 0.167023 -0.194352 0.236666 0.240882 0.398644 0.407636 -0.200756 -0.201008 -0.109762 -0.079362 -0.177020 -0.180130 -0.014046 -0.025133 -0.016277 -0.015788 0.00000 1.97814985e-01 2.69377512e-01 -3.02834831e-01 2.97621050e+02 3.06266167e+01 3.14188064e+02 -3.60109722e+01 8.71220933e+00 1.74680199e+02 -34.1287 -6.1220 -3.1944 -0.0004 0.0003 0.0008 1.1758 18.6076 27.2807 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.0479 18.4726 26.9708 31.8284 51.2013 68.0383 82.3581 93.3434 113.2921 130.4958 160.5299 175.0182 187.9698 211.0276 253.1983 264.2659 294.1020 326.0772 329.1678 344.1585 388.1758 403.3694 415.5377 450.4190 476.0427 485.0292 527.5515 538.8832 587.3133 599.3268 613.9044 635.0526 644.5446 670.7878 687.6662 714.3912 725.7295 750.4485 753.6562 774.5016 780.1313 802.0671 811.3311 812.9704 843.4217 852.2703 858.9238 872.5985 888.8034 897.4168 899.8636 939.1163 956.6320 958.2913 963.9381 968.7856 984.0779 988.6296 993.9100 999.3026 1040.4164 1051.3453 1061.6444 1073.2595 1088.7026 1094.7217 1098.5130 1115.7078 1140.9567 1146.9732 1164.6024 1173.2173 1176.7205 1181.1785 1184.8703 1193.1500 1205.4349 1229.1365 1229.6595 1238.5405 1248.6118 1257.7012 1269.3924 1286.9224 1291.6297 1296.8680 1308.1756 1327.1089 1333.7709 1348.7718 1380.0920 1385.8757 1391.8849 1409.9895 1418.2809 1455.8490 1463.8208 1468.5430 1473.7466 1478.6441 1479.5786 1487.0069 1487.9203 1496.3398 1517.3924 1567.4609 1569.5364 1602.4274 1605.0775 1640.0685 2831.3699 2840.1108 2855.6793 2997.6710 3011.4682 3023.5394 3033.9513 3035.7585 3044.3989 3067.1865 3072.9869 3087.0171 3092.6381 3113.5514 3120.8666 3121.8830 3136.1693 3136.5779 3153.8328 3156.4944 3169.0515 3175.9991 1.6081 4.4944 3.2659 3.5433 4.6426 4.2045 3.5225 2.6381 3.3845 4.8882 4.6721 4.5178 3.2092 3.4197 4.9377 4.3759 4.7335 5.4474 2.1833 6.4518 3.3870 6.2238 4.3207 3.3609 4.1207 3.7906 5.5765 4.7953 3.1001 5.1302 3.5439 3.0059 4.7996 5.9426 5.6374 5.1527 1.5400 1.9487 1.5514 1.8313 2.1221 4.0364 1.1658 1.6205 2.8342 1.6993 2.6836 2.0795 1.7354 3.2421 2.6875 3.7563 1.5712 1.4997 2.1403 1.5454 1.3474 1.3425 1.3496 6.8998 2.6808 2.1797 2.9909 2.1921 2.2053 1.7906 2.3594 1.8362 1.9361 2.2323 2.0601 1.4816 1.1206 1.4015 1.2319 1.3402 1.3731 1.9853 1.7983 1.2086 1.4246 1.6176 1.1650 1.2302 1.3129 1.4914 1.2947 2.5659 1.4163 1.4404 9.6629 4.8352 1.5232 1.6625 2.0174 2.1999 1.0819 1.0823 2.6180 1.0901 1.0789 2.8118 1.1175 1.1008 6.3191 7.2464 7.0351 6.0306 6.0085 7.2248 1.0712 1.0721 1.0696 1.0573 1.0595 1.0664 1.0874 1.0866 1.0867 1.1048 1.1080 1.0838 1.1054 1.0941 1.0868 1.0868 1.0893 1.0897 1.0947 1.0964 1.0992 1.0971 0.0011 0.0009 0.0014 0.0021 0.0072 0.0115 0.0141 0.0135 0.0256 0.0490 0.0709 0.0815 0.0668 0.0897 0.1865 0.1801 0.2412 0.3413 0.1394 0.4502 0.3007 0.5966 0.4396 0.4017 0.5502 0.5254 0.9144 0.8205 0.6300 1.0857 0.7869 0.7142 1.1748 1.5754 1.5707 1.5494 0.4779 0.6466 0.5192 0.6472 0.7610 1.5299 0.4521 0.6310 1.1879 0.7272 1.1665 0.9329 0.8077 1.5384 1.2822 1.9519 0.8471 0.8115 1.1717 0.8546 0.7688 0.7731 0.7855 4.0595 1.7097 1.4195 1.9861 1.4877 1.5400 1.2643 1.6775 1.3467 1.4849 1.7303 1.6462 1.2016 0.9142 1.1521 1.0190 1.1241 1.1755 1.7671 1.6021 1.0923 1.3086 1.5076 1.1060 1.2005 1.2905 1.4779 1.3054 2.6626 1.4844 1.5439 10.8436 5.4716 1.7387 1.9473 2.3909 2.7471 1.3659 1.3753 3.3501 1.4043 1.3916 3.6631 1.4577 1.4521 8.5724 10.4897 10.2108 9.1236 9.1203 11.4498 5.0596 5.0952 5.1392 5.5976 5.6610 5.7437 5.8976 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