Gaussian 09 GINC-KIMIK2075 CBGUSER 000267665 EM64L-G09RevD.01 2-Mar-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 324.24759999999975 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,5,6,17,19,18,20,13,14,11,12,7,8,15,16,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1740.inp" -scrdir="/scratch/" chk=000267665.chk nprocshared=4 mem=3GB #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 000267665 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 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 1 1 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 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 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 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 9 10 7 9 35 8 10 36 6 7 27 28 8 29 30 31 32 33 34 11 12 13 37 14 38 15 39 16 40 17 19 18 20 21 41 22 42 23 43 24 44 25 45 26 46 25 47 26 48 49 50 1.2241 1.2241 1.4814 1.3993 1.0124 1.4814 1.3993 1.0124 1.5313 1.5375 1.1081 1.1084 1.5375 1.1084 1.1081 1.1196 1.1121 1.1121 1.1196 1.4878 1.4878 1.3404 1.0881 1.3404 1.0881 1.4713 1.1012 1.4713 1.1012 1.4044 1.4063 1.4044 1.4063 1.3976 1.0891 1.3976 1.0891 1.3962 1.0895 1.3962 1.0895 1.3981 1.0891 1.3981 1.0891 1.3994 1.0892 1.3994 1.0892 1.0887 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 10 6 6 6 7 7 27 5 5 5 8 8 29 3 3 3 5 5 31 4 4 4 6 6 33 1 1 3 2 2 4 9 9 13 10 10 14 11 11 15 12 12 16 13 13 17 14 14 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 9 35 35 10 36 36 7 27 28 27 28 28 8 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 3 11 11 4 12 12 13 37 37 14 38 38 15 39 39 16 40 40 17 19 19 18 20 20 21 41 41 22 42 42 23 43 43 24 44 44 25 45 45 26 46 46 25 47 47 26 48 48 23 49 49 24 50 50 120.5232 116.448 121.6728 120.5233 116.448 121.6727 112.6929 110.3938 109.9525 109.3494 108.6891 105.4976 112.6929 109.9526 110.3938 108.6891 109.3492 105.4976 112.3835 108.5289 108.4395 109.3986 110.9685 106.9449 112.3835 108.4395 108.5288 110.9685 109.3986 106.9449 120.5586 124.1667 115.2449 120.5586 124.1666 115.245 119.8782 117.6903 122.4309 119.8782 117.6903 122.4309 124.0644 120.3091 115.6242 124.0645 120.309 115.6242 121.2368 119.1786 119.5817 121.237 119.1786 119.5817 120.0638 119.9826 119.9502 120.0639 119.9826 119.9502 120.057 120.008 119.9338 120.057 120.0081 119.9338 120.1859 119.8278 119.9864 120.1859 119.8278 119.9864 120.1815 119.8711 119.9472 120.1815 119.8711 119.9471 119.9265 120.0663 120.0071 119.9265 120.0662 120.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 35 35 35 7 7 35 35 10 10 10 36 36 36 8 8 36 36 7 7 7 27 27 27 28 28 28 6 6 6 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 3 3 2 2 4 4 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 15 15 41 41 16 16 42 42 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 46 19 19 47 47 20 20 48 48 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 5 31 32 5 31 32 1 11 1 11 6 33 34 6 33 34 2 12 2 12 8 29 30 8 29 30 8 29 30 3 31 32 3 31 32 3 31 32 4 33 34 4 33 34 4 33 34 13 37 13 37 14 38 14 38 15 39 15 39 16 40 16 40 17 19 17 19 18 20 18 20 21 41 21 41 23 43 23 43 22 42 22 42 24 44 24 44 25 45 25 45 26 46 26 46 25 47 25 47 26 48 26 48 23 49 23 49 24 50 24 50 21 49 21 49 22 50 22 50 -99.7577 21.3647 137.199 67.1682 -171.7094 -55.8751 -5.6287 176.2787 -171.8614 10.0461 -99.7563 137.2003 21.366 67.1692 -55.8742 -171.7084 -5.629 176.2787 -171.8613 10.0464 -177.7538 -56.3338 59.6575 59.6574 -178.9227 -62.9313 -56.3339 65.0861 -178.9226 -73.2426 166.1349 48.3694 49.9302 -70.6923 171.5422 164.6224 44.0 -73.7656 -73.243 48.3691 166.1346 164.622 -73.7659 43.9996 49.9298 171.5418 -70.6926 0.7645 -179.5134 178.7793 -1.4985 0.7646 -179.5133 178.7791 -1.4988 179.7622 0.3359 0.0536 -179.3726 179.7619 0.3361 0.0535 -179.3724 40.0586 -140.5513 -140.4907 38.8993 40.0575 -140.5525 -140.4922 38.8978 179.6252 0.295 0.2376 -179.0926 179.948 0.341 -0.6518 179.7413 179.6251 0.2951 0.2376 -179.0925 179.9479 0.341 -0.6518 179.7413 0.2454 -179.7526 179.5758 -0.4222 0.2455 -179.7525 179.5757 -0.4222 0.5845 -179.5877 -179.8082 0.0196 0.5846 -179.5877 -179.8082 0.0196 -0.3162 179.8204 179.6818 -0.1817 -0.3162 179.8203 179.6818 -0.1817 -0.0998 179.7638 -179.9275 -0.0639 -0.0998 179.7637 -179.9274 -0.0639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 300 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 15748 LenP2D= 46430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.03D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00271 0.00342 0.00374 0.00407 0.00614 0.00927 0.00937 0.00983 0.01055 0.01146 0.01681 0.01699 0.01747 0.01771 0.01938 0.01951 0.02000 0.02004 0.02030 0.02060 0.02068 0.02077 0.02078 0.02100 0.02101 0.02105 0.02108 0.02112 0.02113 0.02118 0.02121 0.02122 0.02132 0.02449 0.02864 0.02948 0.03422 0.03437 0.03799 0.04037 0.04465 0.04783 0.04824 0.04890 0.05326 0.05406 0.08457 0.08501 0.09491 0.09600 0.12268 0.12293 0.12456 0.12872 0.14013 0.15871 0.15980 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16039 0.16175 0.21430 0.21877 0.21951 0.22000 0.22000 0.22000 0.22000 0.22001 0.22004 0.22023 0.22064 0.22136 0.22598 0.23046 0.23468 0.23591 0.24364 0.25000 0.25000 0.25002 0.26068 0.26594 0.28747 0.28969 0.29572 0.31605 0.31852 0.32384 0.32490 0.32765 0.32767 0.32802 0.32815 0.33514 0.33552 0.33608 0.33688 0.34406 0.34546 0.34875 0.34884 0.34909 0.34912 0.34915 0.34917 0.34924 0.34952 0.34961 0.34988 0.35033 0.35425 0.35586 0.35788 0.41429 0.41526 0.41605 0.41710 0.44822 0.45028 0.45262 0.45349 0.45573 0.45609 0.45739 0.45880 0.45900 0.46157 0.46260 0.48137 0.57105 0.57951 0.79961 0.93607 RFO step: Lambda=-2.20726860D-06. 1 2 0.00142191 0.00000028 0.00000958 0.00000958 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.40926 2.40925 2.77915 2.63355 1.92930 2.77915 2.63354 1.92930 2.91720 2.92745 2.09241 2.09727 2.92745 2.09727 2.09241 2.08580 2.09314 2.09314 2.08580 2.81767 2.81767 2.58174 2.07612 2.58174 2.07612 2.77804 2.07956 2.77804 2.07956 2.69479 2.69244 2.69479 2.69244 2.66086 2.07070 2.66086 2.07070 2.66548 2.07283 2.66548 2.07283 2.67802 2.07070 2.67802 2.07070 2.67179 2.07023 2.67179 2.07023 2.07038 2.07038 2.12486 2.07878 2.07802 2.12487 2.07877 2.07802 1.98374 1.92776 1.91031 1.88218 1.88688 1.86903 1.98371 1.91032 1.92778 1.88689 1.88218 1.86903 1.97732 1.85697 1.90145 1.91175 1.92042 1.89335 1.97731 1.90144 1.85699 1.92042 1.91176 1.89334 2.12441 2.15730 2.00147 2.12441 2.15730 2.00146 2.10006 2.05914 2.12398 2.10006 2.05914 2.12398 2.23160 2.01379 2.03780 2.23160 2.01379 2.03779 2.15342 2.06766 2.06211 2.15342 2.06766 2.06211 2.10772 2.09314 2.08232 2.10772 2.09314 2.08232 2.11411 2.07626 2.09282 2.11411 2.07626 2.09281 2.10087 2.09114 2.09117 2.10087 2.09114 2.09117 2.09436 2.09293 2.09590 2.09436 2.09293 2.09590 2.08720 2.09692 2.09906 2.08720 2.09692 2.09907 -1.69027 0.41125 2.44921 1.39135 -2.79030 -0.75234 -0.02701 3.11994 -3.10867 0.03828 -1.69020 2.44931 0.41135 1.39146 -0.75222 -2.79018 -0.02727 3.12023 -3.10896 0.03855 3.10889 -1.06289 0.99077 0.99076 3.10217 -1.12735 -1.06288 1.04853 3.10219 -1.16704 3.04601 0.96613 0.97633 -1.09381 3.10950 2.99165 0.92151 -1.15837 -1.16690 0.96625 3.04612 2.99180 -1.15825 0.92163 0.97648 3.10962 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0.00038 -0.00029 0.00006 -0.00061 0.00079 0.00096 0.00111 0.00112 0.00129 0.00144 0.00096 0.00114 0.00129 0.00161 0.00173 0.00176 0.00128 0.00140 0.00143 0.00147 0.00159 0.00163 0.00161 0.00176 0.00174 0.00147 0.00163 0.00160 0.00128 0.00144 0.00141 0.00065 0.00024 0.00055 0.00014 0.00027 -0.00014 0.00095 0.00053 0.00041 0.00010 0.00084 0.00053 0.00043 0.00010 0.00086 0.00052 0.00238 0.00250 0.00271 0.00282 0.00241 0.00253 0.00275 0.00287 0.00048 0.00114 0.00036 0.00102 -0.00044 -0.00043 -0.00033 -0.00032 0.00049 0.00115 0.00037 0.00103 -0.00045 -0.00044 -0.00034 -0.00032 -0.00010 0.00012 -0.00076 -0.00053 -0.00010 0.00012 -0.00076 -0.00054 0.00003 0.00009 0.00002 0.00008 0.00004 0.00009 0.00002 0.00008 -0.00021 0.00001 -0.00043 -0.00021 -0.00021 0.00001 -0.00043 -0.00021 0.00024 0.00002 0.00019 -0.00003 0.00024 0.00002 0.00019 -0.00003 -0.00009 -0.00009 0.00006 0.00007 -0.00001 0.00006 0.00007 -0.00001 -0.00007 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00007 0.00002 0.00002 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0.00181 0.00175 0.00138 0.00151 0.00145 -0.00010 -0.00005 0.00021 0.00026 0.00171 0.00177 0.00184 0.00144 0.00151 0.00157 -0.00025 0.00014 0.00003 0.00042 -0.00047 -0.00064 -0.00079 -0.00080 -0.00097 -0.00112 -0.00064 -0.00081 -0.00097 -0.00150 -0.00164 -0.00165 -0.00118 -0.00131 -0.00133 -0.00136 -0.00150 -0.00151 -0.00150 -0.00166 -0.00165 -0.00137 -0.00152 -0.00151 -0.00118 -0.00134 -0.00133 -0.00057 -0.00013 -0.00062 -0.00017 -0.00041 0.00003 -0.00081 -0.00037 -0.00041 -0.00010 -0.00087 -0.00056 -0.00041 -0.00010 -0.00088 -0.00056 -0.00241 -0.00252 -0.00272 -0.00284 -0.00243 -0.00255 -0.00275 -0.00287 -0.00049 -0.00116 -0.00037 -0.00104 0.00045 0.00043 0.00034 0.00032 -0.00050 -0.00117 -0.00038 -0.00105 0.00046 0.00044 0.00035 0.00032 0.00011 -0.00012 0.00077 0.00054 0.00011 -0.00012 0.00077 0.00054 -0.00004 -0.00009 -0.00002 -0.00007 -0.00004 -0.00009 -0.00002 -0.00007 0.00021 -0.00001 0.00043 0.00021 0.00021 -0.00001 0.00044 0.00021 -0.00024 -0.00002 -0.00019 0.00003 -0.00024 -0.00002 -0.00019 0.00003 -0.00004 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00004 0.00003 0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00064 -0.00060 -0.00063 -0.00062 -0.00059 -0.00061 -0.00011 0.00003 -0.00013 0.00002 -0.00063 -0.00062 -0.00059 -0.00063 -0.00063 -0.00060 0.00010 -0.00017 0.00011 -0.00017 0.00032 0.00033 0.00032 0.00032 0.00032 0.00032 0.00033 0.00033 0.00032 0.00011 0.00010 0.00011 0.00010 0.00009 0.00011 0.00011 0.00009 0.00011 0.00010 0.00011 0.00009 0.00010 0.00011 0.00009 0.00009 0.00010 0.00008 0.00009 0.00011 -0.00006 -0.00004 -0.00014 -0.00011 0.00014 0.00017 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.40922 2.40922 2.77915 2.63357 1.92931 2.77915 2.63357 1.92931 2.91722 2.92745 2.09242 2.09727 2.92746 2.09727 2.09242 2.08581 2.09314 2.09314 2.08581 2.81769 2.81769 2.58173 2.07612 2.58173 2.07612 2.77805 2.07956 2.77804 2.07956 2.69479 2.69244 2.69479 2.69244 2.66086 2.07070 2.66086 2.07070 2.66549 2.07283 2.66549 2.07283 2.67802 2.07070 2.67802 2.07070 2.67179 2.07023 2.67179 2.07023 2.07038 2.07038 2.12488 2.07874 2.07804 2.12490 2.07873 2.07803 1.98376 1.92775 1.91030 1.88219 1.88689 1.86903 1.98373 1.91031 1.92777 1.88689 1.88219 1.86903 1.97732 1.85697 1.90146 1.91177 1.92042 1.89332 1.97731 1.90144 1.85699 1.92041 1.91179 1.89332 2.12443 2.15731 2.00143 2.12443 2.15732 2.00142 2.10006 2.05912 2.12400 2.10006 2.05912 2.12400 2.23160 2.01381 2.03778 2.23160 2.01381 2.03777 2.15341 2.06766 2.06211 2.15342 2.06766 2.06211 2.10772 2.09314 2.08232 2.10772 2.09315 2.08232 2.11411 2.07626 2.09282 2.11411 2.07626 2.09281 2.10087 2.09115 2.09117 2.10087 2.09115 2.09117 2.09436 2.09293 2.09590 2.09436 2.09293 2.09590 2.08720 2.09692 2.09907 2.08720 2.09692 2.09907 -1.69091 0.41065 2.44858 1.39074 -2.79089 -0.75296 -0.02712 3.11997 -3.10880 0.03830 -1.69083 2.44868 0.41075 1.39082 -0.75285 -2.79078 -0.02717 3.12006 -3.10885 0.03838 3.10921 -1.06256 0.99109 0.99108 3.10250 -1.12703 -1.06255 1.04886 3.10251 -1.16693 3.04610 0.96624 0.97643 -1.09372 3.10960 2.99176 0.92160 -1.15825 -1.16679 0.96635 3.04621 2.99190 -1.15814 0.92172 0.97657 3.10972 -1.09361 -0.00804 3.13133 3.12793 -0.01589 -0.00810 3.13128 3.12774 -0.01607 3.13829 -0.00260 -0.00099 3.14131 3.13828 -0.00261 -0.00102 3.14128 -0.00557 3.13726 3.13531 -0.00505 -0.00566 3.13718 3.13522 -0.00512 -3.14009 -0.00068 0.00027 3.13968 3.14038 -0.00125 -0.00004 3.14151 -3.14008 -0.00068 0.00027 3.13967 3.14037 -0.00126 -0.00004 3.14151 -0.00040 3.14007 -3.13983 0.00064 -0.00040 3.14006 -3.13982 0.00065 -0.00005 -3.14138 3.14158 0.00026 -0.00005 -3.14138 3.14158 0.00026 0.00030 3.14132 -3.14017 0.00085 0.00030 3.14132 -3.14016 0.00085 -0.00008 -3.14110 3.14125 0.00023 -0.00008 -3.14109 3.14125 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000025 0.006253 0.001422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.316620e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 9 10 7 9 35 8 10 36 6 7 27 28 8 29 30 31 32 33 34 11 12 13 37 14 38 15 39 16 40 17 19 18 20 21 41 22 42 23 43 24 44 25 45 26 46 25 47 26 48 49 50 1.2749 1.2749 1.4707 1.3936 1.0209 1.4707 1.3936 1.0209 1.5437 1.5491 1.1073 1.1098 1.5491 1.1098 1.1073 1.1038 1.1076 1.1076 1.1038 1.491 1.491 1.3662 1.0986 1.3662 1.0986 1.4701 1.1005 1.4701 1.1005 1.426 1.4248 1.426 1.4248 1.4081 1.0958 1.4081 1.0958 1.4105 1.0969 1.4105 1.0969 1.4171 1.0958 1.4171 1.0958 1.4139 1.0955 1.4139 1.0955 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 9 8 8 10 6 6 6 7 7 27 5 5 5 8 8 29 3 3 3 5 5 31 4 4 4 6 6 33 1 1 3 2 2 4 9 9 13 10 10 14 11 11 15 12 12 16 13 13 17 14 14 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 9 35 35 10 36 36 7 27 28 27 28 28 8 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 3 11 11 4 12 12 13 37 37 14 38 38 15 39 39 16 40 40 17 19 19 18 20 20 21 41 41 22 42 42 23 43 43 24 44 44 25 45 45 26 46 46 25 47 47 26 48 48 23 49 49 24 50 50 121.7452 119.1052 119.062 121.7461 119.1047 119.0617 113.6601 110.4527 109.4527 107.8412 108.1105 107.0874 113.6583 109.4534 110.4539 108.1106 107.8412 107.0873 113.2919 106.3968 108.9451 109.535 110.0322 108.4808 113.2912 108.9445 106.398 110.0319 109.5357 108.4805 121.7195 123.6041 114.6757 121.7196 123.6041 114.6753 120.3245 117.9802 121.6952 120.3246 117.98 121.6953 127.8611 115.3818 116.7571 127.8612 115.3819 116.7569 123.3816 118.4682 118.1501 123.3817 118.4683 118.15 120.7636 119.9282 119.308 120.7636 119.9283 119.308 121.1296 118.9609 119.9095 121.1297 118.9609 119.9094 120.3709 119.8137 119.8153 120.371 119.8137 119.8153 119.9981 119.9159 120.086 119.9981 119.9158 120.0861 119.5877 120.1448 120.2675 119.5876 120.1448 120.2676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 35 35 35 7 7 35 35 10 10 10 36 36 36 8 8 36 36 7 7 7 27 27 27 28 28 28 6 6 6 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 3 3 2 2 4 4 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 15 15 41 41 16 16 42 42 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 46 19 19 47 47 20 20 48 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 5 31 32 5 31 32 1 11 1 11 6 33 34 6 33 34 2 12 2 12 8 29 30 8 29 30 8 29 30 3 31 32 3 31 32 3 31 32 4 33 34 4 33 34 4 33 34 13 37 13 37 14 38 14 38 15 39 15 39 16 40 16 40 17 19 17 19 18 20 18 20 21 41 21 41 23 43 23 43 22 42 22 42 24 44 24 44 25 45 25 45 26 46 26 46 25 47 25 47 26 48 26 48 23 49 23 49 24 50 24 50 21 49 21 49 22 50 22 -96.8456 23.563 140.3295 79.7188 -159.8726 -43.1061 -1.5476 178.7594 -178.1134 2.1935 -96.8414 140.335 23.5685 79.7245 -43.0991 -159.8656 -1.5627 178.776 -178.13 2.2087 178.126 -60.8991 56.7671 56.7666 177.7415 -64.5923 -60.8986 60.0763 177.7425 -66.8663 174.5233 55.3552 55.9397 -62.6708 178.1612 171.409 52.7986 -66.3695 -66.8582 55.3619 174.5298 171.4173 -66.3626 52.8054 55.948 178.1681 -62.664 -0.4654 179.4053 179.2211 -0.9082 -0.4558 179.4157 179.1983 -0.9302 179.8107 -0.1486 -0.0551 179.9856 179.8094 -0.1494 -0.0572 179.984 -0.3178 179.753 179.641 -0.2882 -0.3228 179.7484 179.6354 -0.2933 -179.9132 -0.0379 0.0162 179.8915 179.9298 -0.0719 -0.0032 179.9951 -179.9128 -0.0382 0.0161 179.8907 179.9296 -0.0723 -0.0029 179.9952 -0.0235 179.9125 -179.8996 0.0364 -0.0236 179.9122 -179.899 0.0368 -0.0026 -179.9874 179.9991 0.0143 -0.0029 -179.9875 179.999 0.0144 0.0174 179.9847 -179.9186 0.0487 0.0175 179.9846 -179.9183 0.0487 -0.0044 -179.9717 179.9804 0.0131 -0.0043 -179.9713 179.9803 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 0 324.24759999999975 AuxInfo=1/0/N:25,26,21,23,22,24,5,6,17,19,18,20,13,14,11,12,7,8,15,16,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.632584 0.000000 2.279922 6.041512 0.000000 6.041544 2.279922 4.878091 0.000000 3.658675 4.874457 2.508613 3.163076 0.000000 4.874471 3.658658 3.163074 2.508613 1.531262 0.000000 2.785255 6.011510 1.481448 4.559477 1.537455 2.554415 0.000000 6.011531 2.785255 4.559474 1.481447 2.554414 1.537455 3.928072 0.000000 1.224059 6.914225 1.399304 5.614488 3.430731 4.332061 2.501687 5.573437 0.000000 6.914239 1.224060 5.614468 1.399304 4.332053 3.430720 5.573425 2.501687 6.320837 0.000000 2.399488 7.250701 2.438757 6.291158 4.643669 5.257172 3.824955 6.442132 1.487833 6.716845 0.000000 7.250726 2.399487 6.291145 2.438757 5.257168 4.643662 6.442125 3.824955 6.716854 1.487832 6.922414 0.000000 2.846985 8.305514 3.670124 7.276131 5.732241 6.472592 4.943976 7.572455 2.448971 7.676373 1.340448 7.676826 0.000000 8.305529 2.846984 7.276108 3.670124 6.472585 5.732230 7.572441 4.943976 7.676371 2.448971 7.676813 1.340448 8.376677 0.000000 4.318077 9.013991 4.922779 8.248870 7.031337 7.607483 6.289514 8.656440 3.838997 8.445690 2.484122 8.296921 1.471296 8.800270 0.000000 9.014012 4.318075 8.248851 4.922780 7.607478 7.031328 8.656429 6.289514 8.445692 3.838997 8.296912 2.484123 8.800276 1.471296 9.061337 0.000000 5.197020 9.323537 5.337658 8.841646 7.630924 8.014553 6.785426 9.144244 4.502786 8.924238 3.055940 8.873463 2.506025 9.265273 1.404411 9.584378 0.000000 9.323559 5.197022 8.841626 5.337657 8.014547 7.630915 9.144233 6.785425 8.924241 4.502786 8.873454 3.055938 9.265278 2.506026 9.584378 1.404412 10.269731 0.000000 5.141850 9.678271 6.039887 8.866564 7.920919 8.550369 7.332071 9.454844 4.867072 9.009146 3.647053 8.638979 2.481874 9.068661 1.406255 9.109986 2.428963 9.493088 0.000000 9.678295 5.141846 8.866551 6.039893 8.550369 7.920914 9.454838 7.332074 9.009154 4.867073 8.638976 3.647057 9.068672 2.481873 9.109992 1.406256 9.493094 2.428963 9.097646 0.000000 6.556785 10.235049 6.693926 9.929395 8.947398 9.249691 8.154252 10.317769 5.882606 9.875483 4.419062 9.705024 3.783044 9.940725 2.427365 10.114092 1.397564 10.821770 2.798797 9.841773 0.000000 10.235075 6.556786 9.929379 6.693926 9.249688 8.947391 10.317761 8.154252 9.875489 5.882607 9.705018 4.419061 9.940735 3.783044 10.114097 2.427365 10.821775 1.397563 9.841773 2.798797 11.237938 0.000000 6.512174 10.551324 7.261870 9.945469 9.191474 9.711641 8.610512 10.587816 6.163078 9.945207 4.843210 9.484380 3.766150 9.750344 2.427706 9.658838 2.798934 10.081961 1.396207 9.453486 2.421772 10.292459 0.000000 10.551353 6.512171 9.945458 7.261876 9.711643 9.191471 10.587812 8.610517 9.945218 6.163080 9.484381 4.843215 9.750359 3.766150 9.658848 2.427707 10.081971 2.798934 9.453490 1.396208 10.292464 2.421773 9.670926 0.000000 7.121379 10.813191 7.545589 10.437870 9.653332 10.029460 8.974978 10.985739 6.593336 10.350587 5.157016 9.988637 4.275239 10.168492 2.804106 10.147883 2.423369 10.731983 2.423255 9.820694 1.398086 10.985373 1.399372 10.091370 0.000000 10.813221 7.121378 10.437857 7.545593 10.029461 9.653328 10.985734 8.974981 10.350597 6.593337 9.988636 5.157018 10.168507 4.275239 10.147892 2.804107 10.731992 2.423369 9.820698 2.423255 10.985377 1.398087 10.091369 1.399372 10.675971 0.000000 3.349096 4.797091 2.687076 2.866051 1.108104 2.180648 2.172695 2.811597 3.217734 4.017922 4.333615 4.665442 5.277221 5.915680 6.551736 6.914553 7.301319 7.214262 7.289633 7.883318 8.582045 8.389302 8.568028 8.964478 9.149285 9.193767 0.000000 4.225028 5.423171 3.433399 3.548071 1.108426 2.175257 2.164373 2.778884 4.254756 4.864232 5.580725 5.818957 6.593431 7.092859 7.950959 8.231229 8.611676 8.513983 8.797205 9.277356 9.948578 9.759948 10.105658 10.426356 10.628530 10.646913 1.764334 0.000000 5.423178 4.225008 3.548067 3.433397 2.175258 1.108426 2.778886 2.164374 4.864235 4.254744 5.818955 5.580717 7.092861 6.593418 8.231228 7.950948 8.513981 8.611667 9.277351 8.797196 9.759943 9.948570 10.426348 10.105651 10.646905 10.628523 3.098105 2.547602 0.000000 4.797103 3.349065 2.866048 2.687071 2.180649 1.108104 2.811599 2.172693 4.017930 3.217712 4.665444 4.333599 5.915686 5.277199 6.914556 6.551716 7.214267 7.301299 7.883315 7.289619 8.389304 8.582027 8.964472 8.568015 9.193763 9.149271 2.545993 3.098105 1.764334 0.000000 2.361419 6.950856 2.121869 5.281261 2.181900 3.501160 1.119591 4.719983 2.586207 6.398969 4.055627 7.163088 4.963078 8.348939 6.396174 9.352047 7.023731 9.713785 7.364744 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1.794501 0.000000 3.234173 5.483732 1.020944 4.935007 3.003783 3.122153 2.160055 4.548877 2.089677 5.373698 2.554594 6.203472 3.917674 7.022062 5.006378 8.126096 5.137432 8.558225 6.323677 9.051599 6.494176 9.777414 7.471748 10.215425 7.549733 10.549968 3.324685 3.992039 3.402161 2.528259 2.980563 2.437834 5.274068 5.015315 0.000000 5.483639 3.234173 4.935044 1.020944 3.122061 3.003811 4.548817 2.160052 5.373828 2.089674 6.203365 2.554585 7.021712 3.917666 8.125620 5.006370 8.557865 5.137428 9.050924 6.323670 9.776957 6.494172 10.214687 7.471742 10.549331 7.549729 2.528148 3.401952 3.992036 3.324821 5.015206 5.274003 2.437788 2.980560 5.208082 0.000000 3.388908 6.436034 2.605244 6.224296 4.880024 5.080203 4.075585 6.277384 2.228749 6.305268 1.098637 6.717526 2.156549 7.233120 2.854627 8.038281 2.860533 8.406026 4.251351 8.786236 4.231494 9.418496 5.276528 9.762483 5.273359 10.057581 4.766817 5.920522 5.560006 4.268038 4.524233 4.562273 7.120813 6.713386 2.278872 6.394555 0.000000 6.435967 3.388906 6.224368 2.605233 5.080104 4.880084 6.277342 4.075578 6.305460 2.228746 6.717440 1.098637 7.232712 2.156551 8.037685 2.854633 8.405588 2.860543 8.785350 4.251357 9.417912 4.231504 9.761496 5.276537 10.056735 5.273370 4.267870 5.559780 5.920584 4.767019 6.713289 7.120778 4.562208 4.524232 6.394591 2.278856 6.887469 0.000000 2.488100 8.186083 3.980548 7.318764 5.821007 6.676315 5.047525 7.699506 2.607227 7.603125 2.089592 7.559969 1.100456 8.171921 2.197448 8.604470 3.505247 8.457187 2.658400 9.511331 4.661164 9.222986 4.067504 10.201187 4.891913 10.071203 5.291181 6.628036 7.374428 6.194850 4.819632 5.874218 8.309054 8.452391 4.452547 7.042459 3.090945 7.285914 0.000000 8.186381 2.488105 7.319182 3.980545 6.676389 5.821207 7.699734 5.047544 7.603695 2.607230 7.560345 2.089593 8.172001 1.100456 8.604368 2.197445 8.457244 3.505244 9.510930 2.658397 9.222873 4.661160 10.200659 4.067500 10.070806 4.891911 6.194801 7.374387 6.628300 5.291529 8.452575 8.309297 5.874143 4.819629 7.042866 4.452543 7.286392 3.090947 8.607395 0.000000 5.238120 7.645560 4.823354 7.891088 7.025069 7.069504 6.293551 8.120185 4.277298 7.655268 2.820635 7.833173 2.795419 7.998812 2.189392 8.553468 1.095766 8.978365 3.444048 9.004370 2.166535 9.772733 3.922886 9.799388 3.438769 10.164800 6.815024 8.091070 7.555650 6.126985 6.706767 6.739078 9.058935 8.417300 4.402975 8.101892 2.218173 8.094847 3.877607 7.953439 0.000000 7.645643 5.238125 7.891288 4.823357 7.069476 7.025193 8.120243 6.293559 7.655616 4.277304 7.833254 2.820642 7.998545 2.795420 8.552974 2.189392 8.978052 1.095765 9.003506 3.444047 9.772235 2.166534 9.798378 3.922886 10.163969 3.438769 6.126905 7.555456 8.091193 6.815327 8.417303 9.058994 6.739000 6.706769 8.102057 4.402974 8.095012 2.218186 7.953085 3.877607 8.890424 0.000000 4.831300 9.896030 6.268696 9.281962 8.141094 8.901689 7.412372 9.832429 4.937797 9.347352 4.042876 9.049029 2.677387 9.395255 2.178679 9.519745 3.438802 9.271759 1.096893 10.212288 3.915702 9.735668 2.176160 10.637686 3.439545 10.413921 7.535587 8.966192 9.632986 8.311680 7.184385 8.209099 10.503263 10.525354 6.588046 8.991980 4.734408 8.772969 2.376103 9.839797 4.351423 8.928479 0.000000 9.896700 4.831302 9.282706 6.268687 8.901902 8.141406 9.832893 7.412387 9.348321 4.937797 9.049899 4.042877 9.395865 2.677387 9.520222 2.178679 9.272449 3.438801 10.212429 1.096893 9.736202 3.915699 10.637703 2.176159 10.414119 3.439544 8.311778 9.633017 8.966562 7.536117 10.525782 10.503736 8.208962 7.184346 8.992730 6.588038 8.773956 4.734412 9.840293 2.376100 8.929475 4.351423 10.595367 0.000000 7.491931 9.506277 7.308570 10.040059 9.474782 9.455500 8.778850 10.398257 6.668728 9.596847 5.179606 9.569789 4.718196 9.446848 3.453980 9.728677 2.171999 10.156574 3.914580 9.878224 1.095769 10.689500 3.439370 10.427584 2.180185 10.823279 9.195298 10.549162 9.951637 8.462539 9.151934 9.216733 11.383120 10.611211 6.878324 10.255622 4.704070 9.871396 5.631495 9.339859 2.489250 10.265245 5.011470 9.765554 0.000000 9.506621 7.491933 10.040466 7.308569 9.455567 9.474978 10.398470 8.778856 9.597450 6.668731 9.570181 5.179610 9.446931 4.718195 9.728545 3.453979 10.156629 2.171998 9.877693 3.914576 10.689360 1.095769 10.426878 3.439369 10.822772 2.180184 8.462568 9.951497 10.549352 9.195711 10.611380 11.383326 9.216617 9.151915 10.255995 6.878322 9.871861 4.704080 9.339852 5.631491 10.265606 2.489247 9.764869 5.011467 11.181048 0.000000 7.227685 11.402918 8.345250 11.176891 10.341748 10.904361 9.625089 11.794622 7.123265 11.003144 5.945976 10.596935 4.662141 10.662426 3.458317 10.594771 3.922707 10.424315 2.175093 10.995203 3.441494 10.662136 1.095520 11.222869 2.179923 11.062265 9.754011 11.247221 11.618397 10.166687 9.520951 10.352210 12.574312 12.359955 8.455948 10.983690 6.304095 10.444584 4.739760 10.997075 5.018406 10.307100 2.503826 11.312890 4.347306 10.730261 0.000000 11.403732 7.227686 11.177734 8.345243 10.904612 10.342089 11.795159 9.625101 11.004252 7.123266 10.597973 5.945978 10.663239 4.662141 10.595478 3.458318 10.425253 3.922708 10.995565 2.175092 10.662940 3.441495 11.223112 1.095520 11.062719 2.179924 10.166842 11.618430 11.247608 9.754600 12.360464 12.574852 10.352050 9.520902 10.984532 8.455941 10.445726 6.304102 10.997769 4.739755 10.308324 5.018406 11.313086 2.503824 10.731231 4.347306 11.702243 0.000000 8.293197 11.240959 8.765269 11.506765 10.902771 11.141919 10.191377 12.041688 7.804336 11.115979 6.378429 10.829213 5.418612 10.690076 3.949571 10.693778 3.442934 10.834061 3.440232 10.844754 2.183587 11.114369 2.181932 11.126611 1.095598 11.260577 10.449631 11.922370 11.758587 10.235014 10.338962 10.775329 12.958892 12.402804 8.577092 11.531495 6.298339 10.930480 5.966400 10.780985 4.340190 10.917930 4.346406 10.935685 2.512168 11.405762 2.515257 11.426723 0.000000 11.241635 8.293200 11.507462 8.765265 11.142109 10.903064 12.042117 10.191388 11.116929 7.804339 10.830039 6.378433 10.690654 5.418614 10.694205 3.949573 10.834693 3.442934 10.844811 3.440232 11.114839 2.183587 11.126515 2.181933 11.260687 1.095598 10.235140 11.758548 11.922682 10.450173 12.403202 12.959315 10.775179 10.338925 11.532172 8.577088 10.931386 6.298349 10.781463 5.966397 10.918848 4.340189 10.935579 4.346406 11.406381 2.512166 11.426362 2.515261 11.657390 0.000000 0.1500278 0.0916197 0.0624400 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= 271 271 272 272 272 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 15822 LenP2D= 46556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.98D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 270 271 271 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1110.71848235350 -1110.65254730330 0.065935050201 -1111.00403852823 -0.351491224923 -1111.09677346494 -0.092734936712 -1111.20542259273 -0.108649127792 -1111.21102751079 -0.005604918062 -1111.21168026340 -0.000652752608 -1111.21182971240 -0.000149449004 -1111.21184389843 -0.000014186024 -1111.21210597865 -0.000262080220 -1111.21211067671 -0.000004698059 -1111.21210910259 0.000001574117 -1111.21211125515 -0.000002152558 -1111.21211127500 -0.000000019849 -1111.21211127625 -0.000000001255 -1111.21211127633 -0.000000000077 -1111.21211127634 -0.000000000013 -1111.21211128 17 1.106559922196e+03 -6.528445370557e+03 2.339933248051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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. -3.90427353e-04 6.64861729e-01 -9.88228151e-05 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012886765 -0.013106969 -0.065847113 -0.012870794 -0.013102630 0.065850412 -0.003134225 -0.009048800 -0.007655711 0.003143439 -0.009043141 0.007658008 -0.000199217 -0.002483056 -0.003679997 0.000201355 -0.002479599 0.003681388 0.010818189 -0.000770313 -0.006502882 -0.010816464 -0.000781501 0.006503567 -0.010764512 0.006382113 0.057546299 0.010756202 0.006377561 -0.057547193 -0.008101606 -0.020606173 0.005285254 0.008125127 -0.020599017 -0.005280742 0.010199700 0.019174761 -0.010617259 -0.010220940 0.019166891 0.010612315 -0.003334066 -0.011714898 -0.005964919 0.003347507 -0.011709645 0.005968768 0.000206551 -0.002349326 0.007914978 -0.000203966 -0.002351760 -0.007912762 0.000831133 0.001454052 -0.006845680 -0.000833381 0.001455224 0.006843996 0.003271720 -0.000769633 0.010211926 -0.003270373 -0.000775124 -0.010210910 -0.001871894 0.008339455 -0.006715454 0.001862981 0.008342840 0.006712824 0.002967073 0.010582432 0.003146213 -0.002979576 0.010578305 -0.003149900 0.002566206 0.001003563 -0.000010521 -0.000267418 -0.002101761 0.001526315 0.000268852 -0.002101719 -0.001525277 -0.002565519 0.000999667 0.000008928 -0.001959246 0.006882861 0.009337600 -0.002793686 0.001240445 -0.001134688 0.002792416 0.001243911 0.001134299 0.001951635 0.006882978 -0.009339926 0.001346283 0.005191883 0.007397702 -0.001352759 0.005188909 -0.007398838 -0.000973889 0.003560971 0.005928584 0.000969645 0.003560518 -0.005929222 -0.005130935 -0.003922179 0.001090599 0.005134912 -0.003916745 -0.001089792 0.001127402 -0.004056353 0.001719332 -0.001122963 -0.004058671 -0.001719196 -0.001751965 -0.001369233 -0.004004927 0.001753267 -0.001366202 0.004005717 0.002170823 0.000557615 0.004033410 -0.002171244 0.000554071 -0.004033603 -0.000574325 0.003657096 -0.002545475 0.000570435 0.003658214 0.002544586 0.001640353 0.004275242 0.001419954 -0.001645009 0.004272867 -0.001420987 0.065850412 0.011936126 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1111.23412300092 -1111.23418935706 -0.000066356140 -1111.23427134551 -0.000081988452 -1111.23426190061 0.000009444895 -1111.23427561262 -0.000013712002 -1111.23427584555 -0.000000232934 -1111.23427630297 -0.000000457416 -1111.23427632388 -0.000000020915 -1111.23427632442 -0.000000000535 -1111.23427632456 -0.000000000147 -1111.23427632451 0.000000000055 -1111.23427632 11 1.105517765987e+03 -6.518541167858e+03 2.335701965907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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 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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 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 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 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 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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13251 0.85922 0.97109 0.85756 1.08996 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0.77490 0.90849 0.91356 0.22565 0.14899 -0.01128 0.51255 0.26460 0.51242 0.29243 0.51242 0.29243 0.51255 0.26460 0.50758 0.23473 0.51400 0.27844 0.51400 0.27843 0.50758 0.23472 0.49807 0.20626 0.49807 0.20626 0.51604 0.27791 0.51604 0.27791 0.50820 0.22734 0.50820 0.22734 0.51765 0.25799 0.51765 0.25798 0.51519 0.24828 0.51519 0.24828 0.51583 0.25638 0.51583 0.25638 0.51579 0.25446 0.51579 0.25446 0.51552 0.25297 0.51552 0.25297 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 50 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.290413 -0.290411 -0.388837 -0.388833 -0.357044 -0.357056 -0.398087 -0.398097 0.241410 0.241410 -0.378648 -0.378650 -0.237456 -0.237457 0.472283 0.472284 -0.370849 -0.370852 -0.386400 -0.386399 -0.234859 -0.234859 -0.234493 -0.234494 -0.235994 -0.235995 0.222855 0.195148 0.195154 0.222852 0.257687 0.207561 0.207562 0.257693 0.295670 0.295672 0.206048 0.206047 0.264461 0.264462 0.224368 0.224369 0.236537 0.236536 0.227799 0.227798 0.229750 0.229750 0.231508 0.231507 0.00000 -3.07734164e-04 3.64935057e-01 -5.90296808e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0008 0.9276 -0.0002 0.9276 -155.2628 -124.8183 -155.8361 -0.0140 21.4478 0.0058 -9.9570 20.4874 -10.5304 -0.0140 21.4478 0.0058 -0.2802 13.5918 -0.0277 0.1103 135.1156 0.0738 -0.0392 75.2081 -0.0437 -57.7283 -14424.8456 -7222.9793 -1343.1565 -2.6755 696.3866 -0.6985 0.7955 680.8943 0.7934 -3060.8763 -2352.0228 -1526.3442 0.1621 289.7738 -0.3520 0 -1111.2342763 5.132E-9 1.553E-5 -7.40282,15.2318941,-7.8290741,-0.0104243,15.945945,0.0043291 C01 [X(C22H24N2O2)] -0.0003077 0.3649351 -0.000059 @ -0.000049425 0.000010540 0.000018078 0.000074343 0.000020659 -0.000017790 0.000017048 -0.000038793 0.000010889 -0.000002286 -0.000034106 -0.000011703 -0.000039177 0.000002039 0.000034003 0.000039663 0.000000420 -0.000034271 0.000025493 0.000008084 0.000007257 -0.000023828 0.000009222 -0.000007355 -0.000000045 0.000009382 -0.000033663 -0.000063827 -0.000016636 0.000035462 0.000028959 0.000010760 0.000007813 -0.000011606 0.000018478 -0.000008306 -0.000025977 -0.000017112 -0.000005780 0.000028228 -0.000016356 0.000005873 0.000004719 0.000015553 0.000007297 -0.000006778 0.000014535 -0.000007363 -0.000000982 -0.000008277 0.000001450 0.000000849 -0.000008227 -0.000001439 -0.000003975 -0.000010254 -0.000009324 0.000003623 -0.000010218 0.000009281 -0.000000163 0.000005699 0.000005536 0.000000104 0.000005671 -0.000005484 0.000001188 0.000007781 -0.000002679 -0.000000753 0.000007885 0.000002682 -0.000000302 -0.000000401 -0.000000486 0.000000376 -0.000000301 0.000000539 0.000024997 0.000017175 0.000000587 -0.000017272 -0.000004531 -0.000008898 0.000017566 -0.000004397 0.000008832 -0.000025239 0.000017263 -0.000000407 0.000005503 -0.000017271 0.000016902 -0.000000058 0.000009588 0.000010639 0.000000072 0.000010114 -0.000011157 -0.000005547 -0.000015888 -0.000016666 -0.000003939 -0.000009330 -0.000004901 0.000006664 -0.000008355 0.000004822 -0.000003295 0.000009781 -0.000005791 0.000004413 0.000010301 0.000005792 0.000001012 0.000002603 0.000000080 -0.000000563 0.000002645 -0.000000148 -0.000001022 -0.000000957 0.000003508 0.000001236 -0.000000907 -0.000003523 0.000001429 0.000000080 0.000001556 -0.000001379 0.000000044 -0.000001597 -0.000000848 0.000000662 -0.000000256 0.000000865 0.000000688 0.000000208 -0.000002195 -0.000002661 0.000004015 0.000002185 -0.000002666 -0.000004056 0.000000554 -0.000000007 -0.000000199 -0.000000607 -0.000000001 0.000000141 324.24759999999975 AuxInfo=1/0/N:25,26,21,23,22,24,5,6,17,19,18,20,13,14,11,12,7,8,15,16,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000267665 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,5,6,17,19,18,20,13,14,11,12,7,8,15,16,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2731.inp" -scrdir="/scratch/" chk=000267665-Freq.chk nprocshared=4 mem=3GB #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 000267665 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 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 1 1 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 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 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 1 1 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 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| 0.000309 0.000052 0.095359 0.024486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.490755e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1966.0871752928 308 720 308 93 93 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 50 50 50 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 0 324.24759999999975 AuxInfo=1/0/N:25,26,21,23,22,24,5,6,17,19,18,20,13,14,11,12,7,8,15,16,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.174639 0.000000 2.331497 5.814366 0.000000 5.814247 2.331497 4.857091 0.000000 3.654473 4.823734 2.522777 3.144179 0.000000 4.823784 3.654537 3.144299 2.522770 1.543717 0.000000 2.842731 5.920953 1.470663 4.548390 1.549139 2.588882 0.000000 5.920932 2.842753 4.548476 1.470663 2.588858 1.549143 3.977305 0.000000 1.274924 6.498462 1.393613 5.483922 3.429802 4.263745 2.502339 5.494185 0.000000 6.498251 1.274922 5.483834 1.393613 4.263565 3.429769 5.494033 2.502350 6.015577 0.000000 2.439843 6.772530 2.429069 6.209258 4.662690 5.179482 3.817255 6.355211 1.491046 6.435195 0.000000 6.772539 2.439842 6.209400 2.429064 5.179421 4.662781 6.355227 3.817260 6.435460 1.491045 6.725020 0.000000 2.888843 7.729766 3.689583 7.147564 5.772030 6.401927 4.972443 7.474523 2.479260 7.300986 1.366198 7.346825 0.000000 7.730022 2.888845 7.147937 3.689578 6.401978 5.772215 7.474713 4.972455 7.301518 2.479260 7.347138 1.366198 7.864472 0.000000 4.354881 8.460829 4.976920 8.190067 7.107834 7.576825 6.340736 8.596489 3.888340 8.139179 2.548125 8.069800 1.470075 8.367293 0.000000 8.461239 4.354882 8.190565 4.976915 7.576929 7.108062 8.596768 6.340745 8.139874 3.888340 8.070303 2.548126 8.367489 1.470074 8.721320 0.000000 5.333285 8.350360 5.385245 8.458757 7.583221 7.786209 6.838875 8.803863 4.581698 8.238343 3.095233 8.253074 2.549814 8.395973 1.426022 8.795634 0.000000 8.350666 5.333288 8.459149 5.385243 7.786267 7.583412 8.804064 6.838882 8.238922 4.581700 8.253430 3.095236 8.396006 2.549814 8.795451 1.426022 9.076655 0.000000 5.122793 9.592540 6.173934 9.225080 8.195039 8.786733 7.451275 9.743037 4.950229 9.173158 3.789534 8.929890 2.487551 9.177000 1.424776 9.340022 2.445533 9.244267 0.000000 9.593157 5.122796 9.225764 6.173928 8.786920 8.195331 9.743455 7.451288 9.174069 4.950230 8.930673 3.789536 9.177509 2.487553 9.340374 1.424777 9.244823 2.445532 9.927256 0.000000 6.683990 9.367669 6.785697 9.660714 8.964236 9.105412 8.243169 10.067250 5.982902 9.316450 4.500050 9.229930 3.830654 9.206628 2.463797 9.460449 1.408066 9.753426 2.818811 9.735498 0.000000 9.368099 6.683992 9.661202 6.785695 9.105513 8.964459 10.067523 8.243176 9.317150 5.982904 9.230437 4.500053 9.206833 3.830653 9.460450 2.463797 9.753617 1.408066 9.735112 2.818808 10.282913 0.000000 6.521175 10.493287 7.430984 10.341702 9.491012 9.978020 8.761587 10.901508 6.273664 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7.655012 8.085639 8.614248 8.172266 8.956157 9.203149 9.387577 9.246411 0.000000 4.295198 5.455009 3.447325 3.549562 1.109829 2.180806 2.168047 2.844326 4.300037 4.839440 5.636642 5.757603 6.693111 7.053349 8.075888 8.219097 8.622437 8.347963 9.104745 9.481795 10.012703 9.664016 10.434432 10.662250 10.848372 10.749072 1.783226 0.000000 5.455078 4.295351 3.549734 3.447331 2.180815 1.109828 2.844372 2.168051 4.839634 4.300071 5.757768 5.636760 7.053435 6.693334 8.219168 8.076144 8.348089 8.622636 9.481801 9.105079 9.664121 10.012933 10.662252 10.434778 10.749117 10.848673 3.103580 2.511861 0.000000 4.684270 3.256729 2.824103 2.727917 2.191740 1.107258 2.826760 2.162621 3.892515 3.215734 4.528138 4.401013 5.770216 5.342791 6.820846 6.670610 6.894319 7.256880 8.085552 7.655529 8.172219 8.614694 9.203027 8.956709 9.246305 9.388099 2.569073 3.103586 1.783225 0.000000 2.403958 6.808345 2.073062 5.213002 2.182115 3.528404 1.103760 4.766448 2.559852 6.239368 4.020601 6.951125 4.971784 8.113736 6.412053 9.135629 7.107554 9.184049 7.374613 10.340925 8.511639 10.389214 8.739499 11.428050 9.247909 11.454867 2.506472 2.447450 3.813884 3.853169 0.000000 3.767642 6.324607 2.108898 5.131321 2.191406 2.811032 1.107644 4.274660 3.314367 6.072816 4.483564 7.097509 5.708379 8.195379 7.012824 9.400992 7.380977 9.707908 8.183558 10.501904 8.765143 11.004569 9.454475 11.714364 9.717357 11.948382 3.086959 2.546497 2.615533 3.115983 1.794504 0.000000 6.324564 3.767649 5.131402 2.108892 2.811046 2.191406 4.274669 1.107644 6.072942 3.314392 7.097483 4.483510 8.195183 5.708292 9.400713 7.012709 9.707711 7.380870 10.501485 8.183423 11.004304 8.765019 11.713901 9.454326 11.947988 9.717215 3.116005 2.615518 2.546450 3.086961 4.904849 4.507131 0.000000 6.808359 2.404001 5.213125 2.073078 3.528399 2.182127 4.766480 1.103760 6.239555 2.559909 6.951157 4.020609 8.113593 4.971775 9.135393 6.412031 9.183895 7.107539 10.340545 7.374579 10.388982 8.511615 11.427618 8.739458 11.454501 9.247875 3.853102 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7.120813 6.713385 2.278872 6.394555 0.000000 6.435968 3.388906 6.224368 2.605233 5.080104 4.880084 6.277342 4.075578 6.305460 2.228746 6.717441 1.098638 7.232713 2.156552 8.037686 2.854633 8.405588 2.860543 8.785350 4.251358 9.417913 4.231504 9.761497 5.276536 10.056735 5.273370 4.267871 5.559781 5.920584 4.767019 6.713289 7.120778 4.562207 4.524232 6.394592 2.278856 6.887470 0.000000 2.488100 8.186082 3.980548 7.318764 5.821007 6.676314 5.047526 7.699505 2.607227 7.603125 2.089592 7.559969 1.100456 8.171921 2.197448 8.604470 3.505247 8.457187 2.658400 9.511331 4.661164 9.222986 4.067504 10.201186 4.891913 10.071202 5.291181 6.628036 7.374428 6.194850 4.819632 5.874217 8.309054 8.452390 4.452548 7.042459 3.090946 7.285914 0.000000 8.186381 2.488105 7.319182 3.980546 6.676389 5.821207 7.699734 5.047544 7.603695 2.607230 7.560346 2.089593 8.172001 1.100456 8.604368 2.197445 8.457244 3.505245 9.510930 2.658398 9.222874 4.661160 10.200660 4.067500 10.070806 4.891911 6.194801 7.374387 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9.871396 5.631495 9.339859 2.489249 10.265245 5.011470 9.765553 0.000000 9.506621 7.491933 10.040466 7.308569 9.455567 9.474978 10.398470 8.778856 9.597450 6.668731 9.570182 5.179610 9.446930 4.718196 9.728545 3.453979 10.156629 2.171998 9.877692 3.914577 10.689361 1.095770 10.426879 3.439369 10.822772 2.180184 8.462568 9.951498 10.549352 9.195711 10.611380 11.383326 9.216617 9.151915 10.255996 6.878322 9.871861 4.704080 9.339852 5.631492 10.265606 2.489247 9.764869 5.011467 11.181048 0.000000 7.227686 11.402917 8.345250 11.176891 10.341748 10.904360 9.625089 11.794622 7.123266 11.003144 5.945976 10.596934 4.662141 10.662426 3.458317 10.594771 3.922707 10.424315 2.175093 10.995202 3.441494 10.662136 1.095520 11.222868 2.179922 11.062265 9.754011 11.247221 11.618397 10.166687 9.520951 10.352209 12.574312 12.359955 8.455948 10.983690 6.304095 10.444584 4.739760 10.997075 5.018406 10.307100 2.503826 11.312889 4.347305 10.730261 0.000000 11.403733 7.227686 11.177734 8.345243 10.904612 10.342089 11.795159 9.625101 11.004252 7.123265 10.597974 5.945978 10.663239 4.662142 10.595477 3.458318 10.425253 3.922708 10.995565 2.175092 10.662941 3.441495 11.223112 1.095521 11.062719 2.179924 10.166842 11.618430 11.247608 9.754600 12.360464 12.574851 10.352050 9.520903 10.984533 8.455942 10.445726 6.304103 10.997769 4.739756 10.308324 5.018406 11.313085 2.503824 10.731231 4.347306 11.702243 0.000000 8.293198 11.240959 8.765269 11.506765 10.902771 11.141919 10.191378 12.041689 7.804337 11.115980 6.378430 10.829213 5.418613 10.690076 3.949572 10.693778 3.442934 10.834062 3.440233 10.844755 2.183588 11.114370 2.181932 11.126611 1.095599 11.260578 10.449632 11.922370 11.758587 10.235014 10.338963 10.775329 12.958892 12.402804 8.577093 11.531496 6.298340 10.930481 5.966400 10.780986 4.340190 10.917930 4.346407 10.935685 2.512168 11.405763 2.515257 11.426723 0.000000 11.241635 8.293200 11.507461 8.765265 11.142109 10.903063 12.042116 10.191387 11.116929 7.804338 10.830039 6.378433 10.690654 5.418613 10.694204 3.949573 10.834693 3.442934 10.844810 3.440231 11.114839 2.183587 11.126515 2.181933 11.260687 1.095598 10.235139 11.758548 11.922681 10.450173 12.403201 12.959314 10.775178 10.338925 11.532172 8.577088 10.931385 6.298349 10.781462 5.966397 10.918848 4.340188 10.935579 4.346406 11.406381 2.512166 11.426361 2.515261 11.657391 0.000000 C22H24N2O2 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 0 324.24759999999975 AuxInfo=1/0/N:25,26,21,23,22,24,5,6,17,19,18,20,13,14,11,12,7,8,15,16,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1500278 0.0916197 0.0624400 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= 20910 NPrTT= 106648 LenC2= 15822 LenP2D= 46556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.98D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 267 267 271 271 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1110.75322244422 -1110.58268478974 0.170537654483 -1111.00810917268 -0.425424382937 -1111.12162687722 -0.113517704543 -1111.22499514086 -0.103368263636 -1111.23314090451 -0.008145763657 -1111.23396077643 -0.000819871911 -1111.23409242653 -0.000131650103 -1111.23411024881 -0.000017822286 -1111.23426764529 -0.000157396477 -1111.23427080165 -0.000003156362 -1111.23426838217 0.000002419481 -1111.23427213442 -0.000003752251 -1111.23427226881 -0.000000134389 -1111.23427227160 -0.000000002784 -1111.23427227173 -0.000000000138 -1111.23427227179 -0.000000000058 -1111.23427227 17 1.105517842718e+03 -6.518541466901e+03 2.335702176619e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 402653184 MDV= 402457547 LenX= 402457547 LenY= 402362242 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652372 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= 580000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 1.16D+03 2.08D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 2.11D+02 2.17D+00. 150 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 7.27D-01 8.77D-02. 150 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 2.93D-04 1.16D-03. 88 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 6.89D-08 2.13D-05. 3 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 6.13D-12 1.57D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 1.92D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 694 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.028 -0.031 413.369 6.538 0.004 241.103 295.133 -0.072 768.305 33.536 0.016 538.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6265.400S Fri Mar 2 09:01:31 2018 -18.72189 -18.72189 -14.02409 -14.02409 -9.99514 -9.99514 -9.93272 -9.93271 -9.92482 -9.92482 -9.91689 -9.91689 -9.91500 -9.91500 -9.91445 -9.91445 -9.91401 -9.91401 -9.91337 -9.91337 -9.91293 -9.91292 -9.91181 -9.91181 -9.90066 -9.90058 -0.93449 -0.93439 -0.83934 -0.83720 -0.78666 -0.78666 -0.73196 -0.72866 -0.71821 -0.68439 -0.68262 -0.68144 -0.67253 -0.65454 -0.60891 -0.58529 -0.56880 -0.55561 -0.55249 -0.54682 -0.53477 -0.51495 -0.51111 -0.50892 -0.46947 -0.46918 -0.46175 -0.46033 -0.43786 -0.42781 -0.41388 -0.40969 -0.40962 -0.40690 -0.39982 -0.39915 -0.38113 -0.38020 -0.37999 -0.37315 -0.36365 -0.36197 -0.35358 -0.34952 -0.34852 -0.34133 -0.33918 -0.33357 -0.32737 -0.32580 -0.31317 -0.31259 -0.31087 -0.30226 -0.30226 -0.29890 -0.29170 -0.27064 -0.26961 -0.23408 -0.23408 -0.21239 -0.21118 -0.20725 -0.20687 -0.19822 -0.19760 -0.09047 -0.09036 -0.04427 -0.04427 -0.01517 -0.01464 0.04192 0.04373 0.04682 0.04975 0.08391 0.08711 0.08905 0.09862 0.10357 0.10393 0.10485 0.10553 0.11960 0.12014 0.12694 0.12752 0.12977 0.13479 0.13495 0.13638 0.13667 0.13829 0.15287 0.16019 0.16146 0.16692 0.16959 0.18012 0.18694 0.18815 0.18868 0.20088 0.20171 0.21433 0.21563 0.21816 0.22472 0.22694 0.22868 0.24460 0.24738 0.24901 0.25361 0.26002 0.26104 0.26325 0.26694 0.27192 0.27407 0.27947 0.28379 0.28423 0.29374 0.29394 0.30836 0.31280 0.31338 0.31757 0.31922 0.32569 0.32950 0.33505 0.33867 0.33996 0.34524 0.34594 0.35272 0.35413 0.36348 0.36373 0.36667 0.36798 0.37097 0.37161 0.37986 0.38519 0.39287 0.39405 0.40038 0.40059 0.40747 0.41475 0.41659 0.41986 0.42000 0.42462 0.42698 0.42913 0.43015 0.43617 0.43843 0.45629 0.45652 0.46110 0.46721 0.47753 0.47969 0.48446 0.49071 0.49547 0.49607 0.51660 0.52332 0.52857 0.54445 0.55311 0.55405 0.57084 0.58412 0.58490 0.60587 0.60713 0.61136 0.63038 0.63145 0.64472 0.65757 0.66032 0.69198 0.69498 0.70240 0.70454 0.71198 0.72737 0.73136 0.73232 0.74617 0.79222 0.79606 0.81288 0.81979 0.83533 0.84575 0.86718 0.87561 0.88857 0.88943 0.89809 0.90201 0.91238 0.91643 0.92681 0.93530 0.94966 0.95932 0.96448 0.97989 0.98390 0.99376 1.00374 1.00996 1.03055 1.03294 1.05521 1.06335 1.06940 1.11926 1.12048 1.12313 1.12393 1.13675 1.14050 1.15544 1.17516 1.19046 1.19669 1.22047 1.23984 1.26537 1.28086 1.28574 1.28824 1.32884 1.33419 1.38280 1.40985 1.41946 1.46273 1.47207 1.48458 1.51797 1.70409 1.71483 22.27103 22.27370 22.45216 22.45268 22.48712 22.51132 22.51159 22.54678 22.54678 22.57496 22.59428 22.59544 22.63663 22.65046 22.65064 22.65988 22.68222 22.68231 22.74581 22.74599 22.77355 22.77360 31.49821 31.50020 41.57057 41.57279 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 50 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.290416 -0.290414 -0.388888 -0.388885 -0.357279 -0.357289 -0.397840 -0.397852 0.241415 0.241416 -0.378673 -0.378675 -0.237418 -0.237419 0.472370 0.472369 -0.370924 -0.370926 -0.386420 -0.386420 -0.234853 -0.234852 -0.234517 -0.234516 -0.235995 -0.235997 0.222918 0.195215 0.195220 0.222915 0.257652 0.207500 0.207501 0.257658 0.295672 0.295673 0.206058 0.206057 0.264458 0.264457 0.224379 0.224380 0.236532 0.236532 0.227788 0.227787 0.229762 0.229761 0.231512 0.231512 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 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 -0.290416 -0.290414 -0.093216 -0.093212 0.060853 0.060846 0.067311 0.067307 0.241415 0.241416 -0.172615 -0.172617 0.027040 0.027039 0.472370 0.472369 -0.146545 -0.146546 -0.149888 -0.149887 -0.007065 -0.007065 -0.004755 -0.004755 -0.004484 -0.004485 0.00000 1.39834758e-04 -3.64808266e-01 -1.78600043e-05 2.08027717e+02 -3.13703717e-02 4.13369365e+02 6.53833085e+00 4.17521829e-03 2.41103461e+02 -9.6571 -3.7615 -2.2105 -0.0009 -0.0004 -0.0001 1.6489 5.1945 10.8348 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.3532 0.6156 10.7531 22.3828 23.2923 32.6771 38.4649 72.9277 73.0503 92.2182 93.7843 102.0691 124.5825 163.3910 167.4564 199.1044 205.4149 228.9060 250.9271 263.7703 267.8989 278.7427 280.2088 330.5608 372.4782 403.2506 403.2702 425.7649 484.7720 490.2898 499.8317 510.2651 523.9466 529.4899 556.2194 566.9947 569.3183 615.8696 615.8891 678.4226 680.3096 687.2407 694.5551 701.2467 701.4607 755.9736 774.5646 775.2615 808.0265 822.9898 845.5371 847.3215 847.5219 865.2625 875.0266 875.7422 921.6136 925.1699 925.2131 944.1821 978.7002 978.7173 980.6424 988.3900 988.8731 995.5993 995.6482 1003.4733 1011.9007 1012.4229 1025.8682 1026.5752 1075.5018 1083.1825 1083.2337 1096.0240 1100.1105 1103.2281 1173.4644 1173.4882 1178.1889 1187.1894 1190.5761 1191.1276 1195.6076 1216.7152 1216.8862 1235.8386 1285.4238 1286.8610 1293.9989 1294.7977 1318.6900 1324.0964 1325.1954 1334.6877 1334.7326 1349.6081 1360.4816 1373.8479 1386.0365 1386.1505 1440.2693 1440.2849 1444.7773 1445.6964 1453.8206 1466.5511 1479.9618 1481.8743 1487.5111 1489.3370 1582.4720 1582.6103 1583.2923 1584.0130 1611.4002 1611.4102 1655.1925 1655.7979 2970.4067 2974.1060 2991.5568 2992.2799 3026.2370 3049.9367 3075.0293 3075.0937 3096.6115 3096.6191 3105.9866 3106.0582 3123.8150 3123.8181 3127.9495 3127.9518 3140.4066 3140.4161 3150.9853 3151.0284 3166.8668 3166.9035 3555.2726 3555.2874 4.0111 6.4192 4.3658 4.8953 7.1302 6.3869 4.6117 4.1605 4.2533 3.9899 5.5375 4.6759 2.4995 3.1460 2.5014 3.8941 4.3545 4.7208 3.7883 5.9616 2.9807 3.4393 3.4135 2.8336 2.7605 2.7582 2.7613 2.8628 2.3377 2.7795 3.9641 3.5862 1.4605 1.2989 2.1432 6.0545 4.0334 6.4137 6.4213 3.6120 3.7290 3.5758 3.8097 1.7596 1.7505 1.5688 2.0285 2.0251 2.9957 2.8154 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