Gaussian 09 GINC-KIMIK2035 CBGUSER 000042397 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.2273999999999 0 1 AuxInfo=1/0/N:21,22,20,19,18,17,14,15,16,9,6,11,13,12,10,5,7,4,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44NNC3C3C3CC3C3CC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s5;s3;s1;s6;s8s9;s4;s4s7;s2s11;s5;s7;s8;s10;s14s15;s16;s17s19;s2;s2;s6;s6;s9;s9;s11;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13890.inp" -scrdir="/scratch/" chk=000042397.chk nprocshared=4 mem=7GB #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 000042397 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 14 14 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 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 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 2 2 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 (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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 3 4 8 13 21 22 5 7 11 12 6 14 9 23 24 12 15 10 16 10 25 26 17 13 27 28 29 30 31 18 32 18 33 19 34 20 35 36 20 37 38 39 40 41 42 43 44 1.4017 1.3858 1.435 1.4589 1.4637 1.4636 1.413 1.4049 1.485 1.3701 1.5015 1.4103 1.5197 1.0966 1.0975 1.4114 1.4093 1.4081 1.4109 1.5073 1.0979 1.0978 1.4122 1.5366 1.0939 1.0949 1.0809 1.0974 1.0985 1.3881 1.0886 1.3909 1.0866 1.3959 1.0788 1.3923 1.0883 1.0862 1.3854 1.0863 1.0855 1.0961 1.0969 1.0943 1.0958 1.0958 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 4 13 13 21 1 1 5 1 1 11 3 3 6 5 5 5 9 9 23 3 3 12 1 1 10 6 6 6 10 10 25 8 8 9 4 4 4 13 13 27 4 4 7 2 2 2 11 11 30 5 5 18 7 7 18 8 8 19 10 10 20 14 14 15 16 16 20 17 17 19 2 2 2 39 39 40 2 2 2 42 42 43 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 21 21 21 22 22 22 22 22 22 4 8 8 21 22 22 5 7 7 11 12 12 6 14 14 9 23 24 23 24 24 12 15 15 10 16 16 10 25 26 25 26 26 9 17 17 13 27 28 27 28 28 7 29 29 11 30 31 30 31 31 18 32 32 18 33 33 19 34 34 20 35 35 15 36 36 20 37 37 19 38 38 39 40 41 40 41 41 42 43 44 43 44 44 107.5995 128.351 124.0359 110.5847 110.5838 110.3149 131.825 107.4628 120.677 126.7754 109.7716 122.8831 123.8072 117.579 118.6028 111.0873 109.5377 109.1069 112.0158 107.7747 107.1884 107.6745 120.0728 132.2526 123.0168 118.2127 118.7704 112.2268 112.1953 107.5864 109.3464 109.5342 105.7067 124.5215 118.7784 116.6214 112.6893 106.9737 111.8031 108.0421 106.2856 111.0398 107.4623 127.6888 124.8464 111.6285 109.0582 109.2498 110.9971 108.5544 107.2391 121.966 119.6947 118.3376 119.6021 120.5413 119.8519 121.3761 124.274 113.5561 121.6638 120.2677 118.0676 120.085 120.0208 119.8942 119.9163 120.0195 120.0286 119.4941 120.1851 120.3203 112.5567 110.2959 111.865 107.6066 109.2491 104.9048 110.6136 110.5953 112.2064 106.4889 108.3716 108.3601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 8 3 3 8 8 3 3 4 4 21 21 21 22 22 22 13 13 13 22 22 22 13 13 13 21 21 21 1 1 7 7 1 1 5 5 1 1 1 12 12 12 1 1 11 11 3 3 3 14 14 14 3 3 6 6 5 5 5 23 23 23 24 24 24 3 3 15 15 3 3 12 12 1 1 16 16 1 1 10 10 6 6 25 25 26 26 8 8 9 9 4 4 4 27 27 27 28 28 28 5 5 32 32 7 7 33 33 8 8 34 34 10 10 35 35 16 16 37 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 3 3 3 3 4 4 4 4 8 8 8 8 13 13 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 5 5 5 5 7 7 7 7 11 11 11 11 11 11 12 12 12 12 6 6 6 6 6 6 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 10 10 10 10 16 16 16 16 10 10 10 10 10 10 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 7 5 7 11 12 11 12 10 16 10 16 11 30 31 11 30 31 39 40 41 39 40 41 42 43 44 42 43 44 6 14 6 14 12 15 12 15 13 27 28 13 27 28 7 29 7 29 9 23 24 9 23 24 18 32 18 32 10 25 26 10 25 26 10 25 26 4 29 4 29 18 33 18 33 9 17 9 17 19 34 19 34 8 17 8 17 8 17 20 35 20 35 2 30 31 2 30 31 2 30 31 15 36 15 36 14 36 14 36 20 37 20 37 19 38 19 38 17 38 17 38 -179.5032 -1.7098 -0.8187 176.9747 -170.3275 1.1481 10.9174 -177.607 22.5649 -157.3287 -158.9483 21.1582 -61.9173 61.0931 178.0138 175.5898 -61.3997 55.5209 -52.1326 -172.3203 71.3264 70.5173 -49.6705 -166.0238 -59.1787 -176.9081 61.9704 178.1709 60.4415 -60.6799 -2.1943 176.5778 -179.7467 -0.9747 1.6363 -178.3083 179.7246 -0.22 149.9914 -91.4149 30.347 -20.4472 98.1466 -140.0916 -0.126 -179.5698 171.7461 -7.6977 -41.1321 83.1419 -159.8074 140.1076 -95.6184 21.4324 1.4245 -179.0638 -179.7377 -0.2259 80.3162 -43.273 -159.1238 -42.5407 -166.1299 78.0192 -160.2096 76.2012 -39.6496 -0.9431 178.5205 178.9921 -1.5442 1.0253 -179.7651 -178.9034 0.3062 3.6014 -179.7385 -176.5056 0.1545 179.5868 10.4581 -0.3114 -169.44 -62.3694 120.905 62.7993 -113.9263 178.2037 1.4781 0.123 -179.5211 177.0452 -2.599 -178.8465 59.2544 -58.3696 63.1862 -58.7129 -176.337 -56.0576 -177.9567 64.4193 -0.6507 179.4337 179.8312 -0.0844 -0.5986 179.3171 -179.8137 0.102 0.1877 -177.6411 170.3986 -7.4302 -0.2504 179.4913 179.4012 -0.857 0.0939 -179.6475 177.9225 -1.8188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13767 LenP2D= 43734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.50D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00170 0.00353 0.00527 0.00689 0.00778 0.00976 0.01403 0.01428 0.01540 0.01633 0.01852 0.01903 0.01939 0.01999 0.02061 0.02067 0.02070 0.02100 0.02121 0.02167 0.02189 0.02208 0.02220 0.02237 0.02240 0.02445 0.02533 0.03236 0.03915 0.04164 0.04714 0.05253 0.05509 0.05586 0.05600 0.06643 0.07035 0.07085 0.07398 0.07515 0.08700 0.09060 0.09278 0.09416 0.09536 0.11638 0.12498 0.12687 0.14894 0.15748 0.15768 0.15919 0.15944 0.15993 0.15996 0.16000 0.16003 0.16018 0.16044 0.16066 0.16170 0.16267 0.16528 0.17927 0.18949 0.20507 0.20698 0.21891 0.22153 0.22557 0.23149 0.23500 0.24011 0.24183 0.24579 0.25035 0.25458 0.27931 0.28942 0.29525 0.31046 0.33024 0.33817 0.33882 0.33917 0.33930 0.33978 0.34007 0.34058 0.34114 0.34139 0.34159 0.34197 0.34284 0.34415 0.34604 0.34962 0.34985 0.35050 0.35224 0.35234 0.35269 0.35388 0.35878 0.36101 0.36455 0.36677 0.37339 0.38347 0.39560 0.39920 0.40722 0.41421 0.42107 0.43546 0.43661 0.43998 0.44268 0.45647 0.46078 0.46587 0.47072 0.47422 0.51117 0.59975 RFO step: Lambda=-1.44804937D-08. 1 2 0.00070185 0.00000033 0.00000022 0.00000004 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 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 D120 D121 D122 2.69584 2.70622 2.71842 2.79931 2.79129 2.79287 2.68241 2.71855 2.85716 2.62944 2.87516 2.67499 2.94611 2.09451 2.09020 2.72913 2.67835 2.69404 2.68389 2.86623 2.09217 2.08785 2.67619 2.93019 2.09441 2.08576 2.05739 2.11750 2.08943 2.68659 2.07325 2.65860 2.07013 2.66279 2.06564 2.66806 2.07264 2.07059 2.66912 2.06987 2.06949 2.11816 2.08725 2.08501 2.08695 2.08806 2.11709 1.88749 2.19733 2.17504 1.97763 1.95601 1.94782 2.28399 1.87285 2.12553 2.15107 1.89634 2.23061 2.15465 2.03036 2.09525 1.96712 1.94337 1.88997 1.89217 1.90988 1.85805 1.87319 2.09702 2.31282 2.11512 2.07970 2.08796 1.93914 1.89698 1.90735 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0.00001 0.00000 0.00004 0.00037 0.00043 0.00042 0.00021 0.00028 0.00027 0.00000 -0.00004 0.00013 0.00009 0.00002 0.00009 0.00008 0.00006 0.00013 0.00012 0.00006 0.00003 0.00002 -0.00001 -0.00003 -0.00004 -0.00003 -0.00008 -0.00010 -0.00008 -0.00008 -0.00010 -0.00008 0.00002 0.00006 -0.00003 0.00001 0.00001 0.00000 0.00006 0.00005 0.00003 0.00000 0.00009 0.00006 -0.00001 0.00001 -0.00007 -0.00005 -0.00001 0.00002 0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00026 0.00036 0.00033 0.00017 0.00027 0.00025 0.00018 0.00028 0.00026 -0.00001 0.00002 0.00002 0.00004 -0.00003 -0.00005 -0.00002 -0.00004 0.00003 0.00006 0.00001 0.00004 -0.00004 0.00003 -0.00008 -0.00001 0.00003 -0.00004 -0.00001 -0.00007 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00007 0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00011 0.00000 0.00012 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00004 0.00004 -0.00006 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00007 0.00008 -0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00012 0.00001 -0.00013 0.00000 -0.00002 -0.00009 -0.00001 -0.00008 0.00011 0.00000 0.00004 0.00012 0.00000 0.00005 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00008 -0.00009 -0.00008 -0.00003 -0.00003 -0.00002 0.00001 -0.00005 -0.00001 -0.00007 -0.00001 0.00002 0.00001 0.00004 0.00078 0.00082 0.00080 0.00064 0.00068 0.00066 -0.00002 -0.00005 0.00010 0.00007 0.00001 0.00008 0.00008 0.00008 0.00014 0.00014 0.00006 0.00004 0.00000 -0.00002 -0.00003 -0.00005 -0.00003 -0.00010 -0.00012 -0.00010 -0.00009 -0.00011 -0.00009 0.00002 0.00005 -0.00002 0.00001 0.00001 0.00001 0.00005 0.00005 0.00004 0.00000 0.00010 0.00007 -0.00002 0.00003 -0.00008 -0.00004 -0.00001 0.00003 0.00002 0.00006 0.00000 0.00004 0.00000 0.00003 -0.00004 0.00000 0.00059 0.00072 0.00070 0.00052 0.00065 0.00063 0.00054 0.00067 0.00064 -0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00005 -0.00002 -0.00005 0.00004 0.00008 -0.00001 0.00003 -0.00005 0.00002 -0.00008 -0.00001 0.00003 -0.00004 -0.00001 -0.00008 2.69582 2.70626 2.71840 2.79929 2.79130 2.79288 2.68242 2.71855 2.85715 2.62944 2.87517 2.67500 2.94608 2.09451 2.09020 2.72914 2.67835 2.69405 2.68391 2.86623 2.09217 2.08785 2.67620 2.93014 2.09443 2.08577 2.05738 2.11752 2.08942 2.68659 2.07325 2.65861 2.07014 2.66279 2.06564 2.66806 2.07264 2.07059 2.66912 2.06987 2.06949 2.11817 2.08724 2.08503 2.08695 2.08805 2.11709 1.88747 2.19734 2.17505 1.97756 1.95603 1.94785 2.28397 1.87287 2.12553 2.15096 1.89634 2.23073 2.15467 2.03035 2.09524 1.96713 1.94340 1.88994 1.89220 1.90985 1.85804 1.87318 2.09703 2.31282 2.11514 2.07970 2.08794 1.93915 1.89699 1.90734 1.94379 1.90139 1.87380 2.12162 2.06589 2.09266 1.95329 1.92836 1.93852 1.90533 1.87632 1.85878 1.89365 2.18795 2.20086 1.95692 1.94654 1.88655 1.91733 1.88818 1.86478 2.13908 2.06421 2.07959 2.06819 2.10300 2.11194 2.11092 2.08388 2.08795 2.12953 2.06433 2.08932 2.10417 2.08229 2.09627 2.09176 2.08800 2.10329 2.07916 2.09977 2.10412 1.97233 1.91058 1.92969 1.88614 1.88489 1.87731 1.91496 1.91253 1.98151 1.88454 1.88552 1.88211 3.04924 -0.04852 -0.31520 2.87022 -3.00180 0.03843 0.35911 -2.88386 0.79744 -2.31383 -2.60222 0.56970 -1.24828 0.91028 2.95522 2.81148 -1.31315 0.73179 -1.07428 3.10588 1.04077 1.15343 -0.94961 -3.01471 -0.99084 -3.05713 1.12067 3.05310 0.98682 -1.11857 -0.08866 3.13528 3.00371 -0.05554 0.04051 -3.11748 -3.06210 0.06310 2.33726 -1.81876 0.24004 -0.68267 1.44450 -2.77989 -0.01281 -3.11548 3.02144 -0.08123 -0.53796 1.59290 -2.65326 2.51837 -1.63395 0.40307 0.00613 3.12097 -3.05610 0.05874 1.38475 -0.75994 -2.79981 -0.77472 -2.91942 1.32389 -2.79451 1.34399 -0.69589 -0.01729 3.08502 -3.13965 -0.03734 -0.01813 3.13418 3.10223 -0.02865 -0.09253 3.13261 3.01860 -0.03945 -3.12186 0.05159 0.04958 -3.06016 -1.12749 1.92930 0.99001 -2.23639 3.05356 -0.17284 0.00078 -3.14104 -3.05869 0.08267 -3.06984 1.03853 -0.99110 1.07302 -1.10180 -3.13143 -0.93665 -3.11148 1.14208 0.03719 -3.13666 -3.07742 0.03191 -0.03024 -3.13932 3.10058 -0.00849 -0.01993 3.13947 3.08974 -0.03405 0.02862 -3.13059 -3.11274 0.01123 -0.01891 3.14035 3.10473 -0.01920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.003846 0.000702 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.968905e-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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 3 4 8 13 21 22 5 7 11 12 6 14 9 23 24 12 15 10 16 10 25 26 17 13 27 28 29 30 31 18 32 18 33 19 34 20 35 36 20 37 38 39 40 41 42 43 44 1.4266 1.4321 1.4385 1.4813 1.4771 1.4779 1.4195 1.4386 1.5119 1.3914 1.5215 1.4155 1.559 1.1084 1.1061 1.4442 1.4173 1.4256 1.4203 1.5167 1.1071 1.1048 1.4162 1.5506 1.1083 1.1037 1.0887 1.1205 1.1057 1.4217 1.0971 1.4069 1.0955 1.4091 1.0931 1.4119 1.0968 1.0957 1.4124 1.0953 1.0951 1.1209 1.1045 1.1033 1.1044 1.105 1.1203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 13 13 21 1 1 5 1 1 11 3 3 6 5 5 5 9 9 23 3 3 12 1 1 10 6 6 6 10 10 25 8 8 9 4 4 4 13 13 27 4 4 7 2 2 2 11 11 30 5 5 18 7 7 18 8 8 19 10 10 20 14 14 15 16 16 20 17 17 19 2 2 2 39 39 40 2 2 2 42 42 43 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 21 21 21 22 22 22 22 22 22 4 8 8 21 22 22 5 7 7 11 12 12 6 14 14 9 23 24 23 24 24 12 15 15 10 16 16 10 25 26 25 26 26 9 17 17 13 27 28 27 28 28 7 29 29 11 30 31 30 31 31 18 32 32 18 33 33 19 34 34 20 35 35 15 36 36 20 37 37 19 38 38 39 40 41 40 41 41 42 43 44 43 44 44 108.1451 125.8977 124.6208 113.31 112.0711 111.6021 130.8629 107.3063 121.784 123.2473 108.652 127.8044 123.4521 116.3311 120.0488 112.7077 111.3468 108.2872 108.4134 109.4282 106.4585 107.3258 120.1506 132.5149 121.1877 119.1581 119.6315 111.1047 108.6887 109.2831 111.37 108.9416 107.3619 121.5601 118.3661 119.9006 111.9132 110.4844 111.0727 109.1681 107.5056 106.5009 108.4981 125.3601 126.1002 112.1245 111.5322 108.0867 109.8572 108.183 106.8428 122.5604 118.2705 119.1518 118.4991 120.4927 121.0053 120.9458 119.3984 119.6309 122.0136 118.2763 119.7101 120.5597 119.3063 120.108 119.8497 119.6323 120.5101 119.1263 120.3083 120.5575 113.0064 109.4653 110.564 108.0691 107.9958 107.5626 109.7186 109.5799 113.5329 107.9766 108.0319 107.8366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 8 3 3 8 8 3 3 4 4 21 21 21 22 22 22 13 13 13 22 22 22 13 13 13 21 21 21 1 1 7 7 1 1 5 5 1 1 1 12 12 12 1 1 11 11 3 3 3 14 14 14 3 3 6 6 5 5 5 23 23 23 24 24 24 3 3 15 15 3 3 12 12 1 1 16 16 1 1 10 10 6 6 25 25 26 26 8 8 9 9 4 4 4 27 27 27 28 28 28 5 5 32 32 7 7 33 33 8 8 34 34 10 10 35 35 16 16 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 3 3 3 3 4 4 4 4 8 8 8 8 13 13 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 5 5 5 5 7 7 7 7 11 11 11 11 11 11 12 12 12 12 6 6 6 6 6 6 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 10 10 10 10 16 16 16 16 10 10 10 10 10 10 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 7 5 7 11 12 11 12 10 16 10 16 11 30 31 11 30 31 39 40 41 39 40 41 42 43 44 42 43 44 6 14 6 14 12 15 12 15 13 27 28 13 27 28 7 29 7 29 9 23 24 9 23 24 18 32 18 32 10 25 26 10 25 26 10 25 26 4 29 4 29 18 33 18 33 9 17 9 17 19 34 19 34 8 17 8 17 8 17 20 35 20 35 2 30 31 2 30 31 2 30 31 15 36 15 36 14 36 14 36 20 37 20 37 19 38 19 38 17 38 17 174.7097 -2.78 -18.0594 164.4509 -171.9836 2.2011 20.5826 -165.2327 45.6914 -132.5672 -149.0955 32.6459 -71.5277 52.1553 169.3192 161.0787 -75.2383 41.9256 -61.5505 177.9544 59.6331 66.0879 -54.4072 -172.7286 -56.7663 -175.1556 64.2142 174.9315 56.5422 -64.0879 -5.0799 179.6412 172.1005 -3.1785 2.3212 -178.62 -175.4456 3.6132 133.8704 -104.254 13.7074 -39.1506 82.7249 -159.3137 -0.7332 -178.5014 173.1101 -4.6582 -30.8236 91.2618 -152.0249 144.2878 -93.6268 23.0865 0.3478 178.8162 -175.102 3.3664 79.3421 -43.5382 -160.4157 -44.3829 -167.2632 75.8593 -160.1084 77.0113 -39.8662 -0.9916 176.7558 -179.8874 -2.14 -1.039 179.5747 177.742 -1.6444 -5.3034 179.4856 172.9471 -2.2639 -178.8682 2.9542 2.8456 -175.3319 -64.5998 110.5389 56.7221 -128.1392 174.9558 -9.9054 0.0449 -179.9701 -175.2481 4.737 -175.9223 59.4618 -56.8258 61.45 -63.1658 -179.4535 -53.697 -178.3129 65.3995 2.1322 -179.7184 -176.3232 1.8261 -1.732 -179.8665 177.651 -0.4835 -1.1439 179.8737 177.0295 -1.9529 1.6424 -179.3708 -178.3424 0.6443 -1.0848 179.931 177.8885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2273999999999 AuxInfo=1/0/N:21,22,20,19,18,17,14,15,16,9,6,11,13,12,10,5,7,4,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44NNC3C3C3CC3C3CC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s5;s3;s1;s6;s8s9;s4;s4s7;s2s11;s5;s7;s8;s10;s14s15;s16;s17s19;s2;s2;s6;s6;s9;s9;s11;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.986926 0.000000 1.401720 5.989338 0.000000 1.385750 3.799833 2.249390 0.000000 2.569620 7.368646 1.412992 3.642668 0.000000 3.189955 8.125328 2.571389 4.513554 1.501515 0.000000 2.262809 5.660883 1.404854 2.242729 2.448611 3.850155 0.000000 1.435038 5.427872 2.553500 2.491131 3.235242 3.179105 3.665881 0.000000 3.045447 7.582894 2.985897 4.378396 2.491218 1.519738 4.339936 2.580770 0.000000 2.498803 6.678229 3.105251 3.756497 3.189003 2.512917 4.441452 1.408069 1.507340 0.000000 2.566959 2.478311 3.689923 1.484952 5.047686 5.741997 3.667446 3.086275 5.334465 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4.518917 3.228451 3.986755 6.024947 6.741431 4.859312 5.942204 1.804272 0.000000 3.303252 4.070998 3.313916 2.203712 4.599460 5.885296 2.214418 4.631230 6.077796 5.785631 2.867425 1.080879 2.677040 4.972836 2.980833 5.080569 7.032592 4.336418 6.468176 7.328012 4.637212 4.636963 6.247997 6.694462 5.791102 7.172622 3.319892 3.804411 0.000000 4.166612 2.092443 4.798993 2.784686 6.202305 7.246565 4.093122 5.094489 7.076694 6.410561 2.184904 2.692012 1.097414 6.858771 5.080915 5.004326 7.403760 6.398647 6.239166 7.338690 2.648963 2.651422 7.549136 8.172284 6.775144 8.126055 2.484197 3.051185 2.136997 0.000000 3.877148 2.095679 4.554367 2.740672 5.879175 6.795439 4.090331 4.679220 6.344477 5.802053 2.154522 2.904641 1.098502 6.629786 5.144118 4.771131 6.776213 6.329463 5.928699 6.838671 3.353945 2.607556 7.301271 7.646253 5.828727 7.325461 3.046077 2.460446 2.733833 1.767925 0.000000 4.707445 9.323478 3.407443 5.635572 2.166801 2.694287 3.871453 5.367350 4.003261 5.085038 7.093533 5.260856 7.927421 1.088593 3.382825 6.703399 6.256203 2.132188 7.614889 7.423477 9.907666 10.206073 3.175588 2.331347 4.121009 4.513601 7.560119 7.400643 6.055967 7.945474 7.674389 0.000000 4.435445 6.927179 3.425499 4.180331 3.918555 5.418242 2.173312 5.835018 6.171237 6.523303 5.416985 2.912566 5.495981 3.390987 1.086582 6.786472 7.923625 2.149409 8.133461 8.634515 7.539547 7.386493 5.879931 5.832124 5.892067 7.165524 5.888235 6.186757 2.911546 5.028923 5.260503 4.273128 0.000000 2.729358 4.273215 4.066725 2.704555 5.088007 5.249626 4.672493 2.206478 4.771300 3.427853 2.315786 4.000565 3.786691 6.353348 6.047464 1.078751 3.832467 6.761690 2.077434 3.331839 4.125539 5.725006 5.120693 6.336764 5.059340 5.566623 1.949971 2.193598 4.682434 4.336013 4.415861 7.211283 6.708540 0.000000 4.664953 8.373813 5.203421 5.870845 4.958056 3.774152 6.575925 3.418902 2.668000 2.174397 6.321277 6.905293 7.694866 6.220038 7.559608 3.854997 1.088270 7.397910 3.373634 2.132756 8.724203 9.675822 3.724548 4.266821 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4.446494 3.433087 3.947937 5.954525 6.589804 4.525002 5.615181 1.772428 0.000000 3.344542 4.378626 3.375316 2.207892 4.678908 5.954219 2.263590 4.666541 6.046115 5.826185 2.965362 1.088722 2.988226 5.050919 3.048151 5.120354 7.078039 4.411228 6.519330 7.388957 4.826844 5.151395 6.468717 6.721265 5.596728 7.130560 3.301854 3.976915 0.000000 4.177729 2.160639 4.869939 2.793450 6.254476 7.214370 4.233766 5.111416 6.801034 6.296912 2.200065 2.836301 1.120532 6.946371 5.263394 5.236492 7.330779 6.546644 6.453612 7.410368 2.706951 2.868304 7.748828 8.057373 6.246298 7.785240 2.545214 3.091704 2.360279 0.000000 3.737012 2.105668 4.536206 2.740352 5.775207 6.483024 4.288891 4.510708 5.778615 5.410796 2.167223 3.190286 1.105680 6.617012 5.421149 4.906219 6.425762 6.487931 6.012182 6.693677 3.398631 2.550013 7.152654 7.246112 5.072334 6.643005 3.082883 2.500637 3.210990 1.787760 0.000000 4.723306 9.355970 3.404154 5.698510 2.162995 2.720547 3.902597 5.343695 4.118251 5.137819 7.157724 5.316884 7.958251 1.097115 3.440765 6.553873 6.248511 2.178169 7.454919 7.331613 10.176478 10.153112 3.182873 2.377137 4.229203 4.667411 7.746261 7.388328 6.142139 8.019604 7.605482 0.000000 4.494335 7.247565 3.471899 4.243668 3.994528 5.510317 2.187361 5.865145 6.257559 6.619519 5.558010 2.951757 5.790137 3.454700 1.095468 6.716416 7.989264 2.183374 8.073680 8.645515 7.805533 7.882295 6.067454 5.898004 5.882688 7.263345 5.971566 6.371673 2.982128 5.263976 5.670762 4.349937 0.000000 2.675617 4.758628 3.888284 2.738946 4.884750 5.136149 4.484130 2.176256 4.735430 3.446659 2.604861 3.905589 4.137644 6.094880 5.807404 1.093087 3.893076 6.484881 2.168732 3.429908 4.894539 6.180623 5.016000 6.239090 5.007552 5.577782 2.310991 2.462433 4.606642 4.659928 4.690205 6.956261 6.472623 0.000000 4.653032 8.056620 5.223783 5.888785 4.968453 3.751797 6.627992 3.429023 2.715968 2.163365 6.247490 6.939945 7.435463 6.246848 7.632298 3.897776 1.096795 7.456274 3.429976 2.175153 8.846920 9.046486 3.544486 4.297279 3.542592 2.303701 6.729754 5.496369 7.980434 8.268884 7.238027 6.450583 8.677348 4.989417 0.000000 5.308197 9.174298 3.906596 5.710418 3.466072 4.722339 3.426773 6.399253 5.903930 6.682664 7.197788 4.768510 7.694474 2.178697 2.174032 7.478581 7.973736 1.095708 8.651677 8.881034 9.871822 9.851809 5.230394 4.684136 5.719428 6.690137 7.702866 7.763874 5.206661 7.409401 7.415704 2.492626 2.520837 7.540482 8.405613 0.000000 4.634728 6.309597 5.818694 5.061498 6.441735 6.121663 6.732749 3.449240 5.457713 3.945622 4.699724 6.319930 6.100956 7.767336 8.023596 2.170596 3.433763 8.462246 1.095327 2.183027 6.376426 7.667081 5.732957 7.149080 6.008028 5.902690 4.425662 4.072857 7.069391 6.833583 6.567828 8.421616 8.802750 2.491296 4.343352 9.514306 0.000000 5.375694 7.817326 6.337084 6.279788 6.487987 5.604309 7.585977 3.937592 4.718303 3.461072 6.197285 7.530383 7.517381 7.843400 8.775492 3.437997 2.180197 8.872481 2.183366 1.095127 8.249095 8.986028 5.163617 6.398540 5.462197 4.675939 6.308918 5.364439 8.460255 8.385407 7.648074 8.231700 9.727558 4.339559 2.508150 9.889722 2.525357 0.000000 6.118281 2.175393 7.064718 4.782865 8.476131 9.302725 6.548855 6.670589 8.758968 7.928872 3.608431 5.105904 2.799038 9.279713 7.611139 6.270624 8.661913 8.916484 7.191900 8.347501 1.120884 2.802037 9.670672 10.246080 8.336713 9.682244 3.244740 4.188591 4.596506 2.563021 3.737117 10.359251 7.551039 5.483523 9.664148 9.783298 7.193649 9.150042 0.000000 6.640260 2.118751 7.806986 5.509030 9.160873 9.736745 7.583306 6.855614 8.941766 7.970570 4.063611 6.192567 3.417346 10.149012 8.794106 6.293315 8.459532 10.001342 6.919555 7.994219 1.104525 2.648689 10.068801 10.698716 8.557996 9.734232 3.757912 4.178630 5.921056 3.736254 4.211812 11.185551 8.897941 5.651562 9.408442 10.950137 6.800990 8.645280 1.801208 0.000000 5.281863 2.131679 6.451560 4.167466 7.811964 8.425722 6.272289 5.495809 7.793423 6.743907 2.786403 4.916833 2.739245 8.808339 7.520075 4.832482 7.281219 8.693163 5.581387 6.786998 1.103342 3.402006 8.651508 9.443036 7.548932 8.659933 2.151580 3.077511 4.770409 3.033592 3.772497 9.847104 7.696744 4.047109 8.307104 9.662808 5.474157 7.518076 1.799419 1.781236 0.000000 5.902548 2.122560 6.791667 4.966480 7.965110 8.514308 6.576994 6.407771 7.577876 7.157718 3.994686 5.453596 2.682419 8.825693 7.640888 6.597493 7.934840 8.703955 7.436018 8.063110 3.397649 1.104365 9.201741 9.224579 6.813110 8.272747 4.639282 3.991291 5.286897 3.245818 2.304660 9.770302 7.789214 6.391645 8.661159 9.587112 7.829351 8.858358 3.819438 3.644516 4.231014 0.000000 6.931264 2.121252 7.975174 5.879661 9.239741 9.777962 7.742797 7.282520 8.828502 8.160781 4.602332 6.458673 3.405822 10.166914 8.871645 7.132158 8.768068 10.022287 7.827011 8.618049 2.667423 1.104955 10.337083 10.588603 8.195644 9.530406 4.870077 4.587918 6.187932 3.861358 3.575369 11.155320 8.967222 6.760055 9.567896 10.930375 7.979337 9.311450 3.133479 2.391701 3.649509 1.787113 0.000000 6.513344 2.182100 7.315519 5.291837 8.617377 9.399991 6.792171 7.205071 8.678295 8.190908 4.305185 5.495919 2.805778 9.345415 7.746237 7.249113 9.047182 8.981614 8.210323 9.061630 2.793635 1.120318 10.032370 10.166354 7.965667 9.502089 4.640440 4.679855 4.999333 2.774814 2.927510 10.367837 7.671399 6.782280 9.887116 9.795555 8.480535 9.900081 2.689272 3.085579 3.826410 1.800195 1.798440 0.000000 0.3478777 0.2137248 0.1462314 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= 256 257 257 257 257 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13744 LenP2D= 43473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.81D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 256 256 257 257 257 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -883.195684035098 -883.278465942560 -0.082781907463 -883.483922395153 -0.205456452593 -882.797405342201 0.686517052952 -883.524954025733 -0.727548683531 -883.594063667373 -0.069109641640 -883.594467844965 -0.000404177592 -883.594489702604 -0.000021857639 -883.594498887465 -0.000009184861 -883.594468589356 0.000030298110 -883.594469259212 -0.000000669856 -883.594468977975 0.000000281237 -883.594469556820 -0.000000578845 -883.594469572005 -0.000000015186 -883.594469572714 -0.000000000708 -883.594469572927 -0.000000000213 -883.594469572960 -0.000000000034 -883.594469573 17 8.803718224591e+02 -5.528251299254e+03 2.026265450327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.62939294e-01 -4.05840571e-01 -1.19620006e-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 7 7 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 0.012235681 -0.027390709 0.005596660 -0.004413515 -0.010031505 0.002980786 0.027028845 -0.007664751 0.000130018 -0.028300814 0.008557271 0.007407694 0.007950601 0.003073121 -0.006071283 0.002434677 0.012145745 0.004309414 0.010174409 0.024719796 -0.000257729 -0.007977072 0.010150475 -0.004097128 -0.001920596 -0.011766416 -0.000565322 0.009777907 -0.011044416 0.014761012 -0.007532672 0.004107212 0.000811266 -0.007111956 0.017020263 -0.004350571 0.008639588 -0.003031967 0.006496942 0.006996277 -0.016573247 0.003586510 -0.007983800 0.007343236 -0.001731267 0.000942414 -0.009152769 -0.014845058 0.001892099 0.002550810 -0.000607943 -0.005406874 0.017911951 -0.002190342 -0.008135251 0.000356076 -0.003910813 0.005793252 -0.016790704 0.003707304 -0.008844750 -0.013658114 0.002258310 -0.002018427 -0.005377684 0.009108728 0.001101853 -0.007909855 -0.003744025 0.005709799 0.003396052 -0.001211201 0.000357189 0.008199487 0.002976120 0.000130871 -0.006566739 0.001622298 -0.006329966 -0.008917283 -0.004118275 -0.001164533 -0.007263078 -0.000805004 -0.004645286 0.000741683 0.000255231 0.001850357 0.012129591 -0.009590312 0.000906579 0.001746278 0.004498317 0.005315313 -0.003725831 0.001382406 -0.004487550 0.004949147 -0.000500140 -0.003643574 0.009794850 0.000678085 0.005759356 0.001612929 0.002786378 0.003431356 0.005535240 -0.000069671 -0.005315603 -0.002078714 -0.002584757 0.001070704 -0.006908044 0.000302602 0.000699054 0.010374226 -0.011317889 -0.005802121 -0.000040442 0.002343828 0.005602267 -0.002498214 -0.002104897 0.003749948 0.002151569 0.004603369 -0.004826068 -0.003372139 -0.001051973 -0.003689968 0.013195613 -0.006877680 0.028300814 0.008140020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.618359165372 -883.618373042854 -0.000013877481 -883.618372962550 0.000000080304 -883.618373126428 -0.000000163879 -883.618373132193 -0.000000005765 -883.618373135949 -0.000000003755 -883.618373136189 -0.000000000240 -883.618373136251 -0.000000000062 -883.618373136220 0.000000000031 -883.618373136 9 8.789826721020e+02 -5.484735593675e+03 2.005434396870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -14.047646 -13.988648 -9.951052 -9.934969 -9.928675 -9.919341 -9.917836 -9.909389 -9.908929 -9.908629 -9.908308 -9.907353 -9.906820 -9.906442 -9.902593 -9.902110 -9.900792 -9.897263 -9.891415 -9.889963 -9.889467 -9.884054 -0.899578 -0.834373 -0.788158 -0.764220 -0.734181 -0.712855 -0.700233 -0.683932 -0.662844 -0.641965 -0.634977 -0.626766 -0.592792 -0.586446 -0.560248 -0.537114 -0.526341 -0.515775 -0.512442 -0.500146 -0.463549 -0.441374 -0.434683 -0.430397 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2.772806 2.728326 2.899671 2.620024 2.696698 2.717382 2.714287 2.793936 2.735231 2.618313 2.895589 2.793400 2.822159 2.922929 2.894275 2.760123 2.734288 2.796023 2.958955 2.827632 3.260209 2.978205 3.025554 3.663244 4.071338 57.408712 57.409015 57.408017 57.398745 57.401295 57.409056 57.405435 57.399223 57.413263 57.404423 57.405889 57.396625 57.387697 57.390982 57.391642 57.396852 57.400152 57.394470 57.386850 57.383549 80.071680 80.070247 8.789826721020D+02 PT11740.100S 2017-05-15T01:26:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N N 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 -0.297003 -0.044211 -0.041715 0.394830 0.442648 -0.564270 0.337197 0.190013 -0.591999 0.391999 -0.530740 -0.601624 -0.401641 -0.464662 -0.479095 -0.297136 -0.441771 -0.242933 -0.301705 -0.248714 -0.661194 -0.639401 0.243446 0.225198 0.241016 0.225820 0.227134 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1.20221 1.22159 1.23280 1.24602 1.26371 1.27454 1.28750 1.31136 1.31417 1.34617 1.37740 1.40926 1.43568 1.45580 1.49288 1.52123 1.57160 22.31179 22.37038 22.48653 22.53372 22.54764 22.57904 22.58084 22.59427 22.59886 22.62352 22.63448 22.66679 22.67775 22.68207 22.69340 22.70063 22.73478 22.77114 22.79258 22.81720 31.53586 31.56311 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 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 -14.04765 -13.98865 -9.95105 -9.93497 -9.92868 -9.91934 -9.91784 -9.90939 -9.90893 -9.90863 -9.90831 -9.90735 -9.90682 -9.90644 -9.90259 -9.90211 -9.90079 -9.89726 -9.89142 -9.88996 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-0.12334 0.01509 1.17423 0.81412 0.72073 0.66012 0.85583 0.91330 0.91985 0.11246 0.17977 0.18348 1.17425 0.81402 0.73310 0.61043 0.90920 0.91433 0.83345 0.14059 0.18047 0.27907 1.17437 0.81414 0.73131 0.64361 0.81059 0.87322 0.93248 0.04905 0.13617 0.20133 1.17437 0.81405 0.74836 0.57395 0.91972 0.90036 0.79661 0.19457 0.06972 0.25966 1.17435 0.81407 0.74755 0.56992 0.91437 0.92042 0.78606 0.12223 0.16355 0.25202 1.17435 0.81402 0.75240 0.53646 0.85265 0.92491 0.84822 0.20839 0.02002 0.18891 1.17439 0.81402 0.75277 0.55891 0.85075 0.91408 0.84863 0.22330 0.05522 0.22288 1.17439 0.81415 0.75221 0.51924 0.91377 0.91553 0.78102 0.03170 0.10601 0.23519 1.17440 0.81413 0.75288 0.54969 0.83959 0.91758 0.85238 0.16028 0.03931 0.16141 1.17440 0.81415 0.75398 0.52901 0.83329 0.93742 0.83806 0.11488 0.14909 0.10756 1.17429 0.81433 0.73363 0.69155 0.90416 0.93255 0.83850 0.18887 0.21407 0.12766 1.17431 0.81432 0.73444 0.68263 0.89890 0.91004 0.86207 0.19392 0.19797 0.14900 0.51023 0.25421 0.51440 0.26375 0.50960 0.25691 0.51517 0.26912 0.51329 0.26522 0.50914 0.22672 0.51419 0.22875 0.51279 0.30573 0.51497 0.25404 0.51664 0.25884 0.51613 0.24408 0.51722 0.22517 0.51653 0.24904 0.51668 0.26346 0.51586 0.25427 0.51579 0.25484 0.50812 0.30473 0.51313 0.26435 0.51563 0.25692 0.51371 0.25757 0.51320 0.26529 0.50904 0.30397 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 N N 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 -0.348827 -0.079285 -0.043707 0.402502 0.449931 -0.539260 0.338899 0.203381 -0.594418 0.373396 -0.533881 -0.588905 -0.366268 -0.451378 -0.464527 -0.320335 -0.414958 -0.243216 -0.261656 -0.251834 -0.619612 -0.617604 0.235560 0.221858 0.233484 0.215714 0.221490 0.264142 0.257059 0.181474 0.230990 0.224529 0.239788 0.257607 0.234427 0.219861 0.229871 0.229370 0.187152 0.222522 0.227449 0.228720 0.221510 0.186982 0.00000 -4.23571251e-01 -3.75376674e-01 1.30921804e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0766 -0.9541 0.3328 1.4765 -116.8748 -124.1341 -131.5464 -6.5106 7.5897 1.0692 7.3103 0.0509 -7.3613 -6.5106 7.5897 1.0692 18.9915 -21.2800 28.0327 25.0524 12.0335 20.1011 0.9363 -12.1229 -8.7940 -16.1123 -5702.7085 -3277.4678 -681.4500 -11.2141 53.8571 -23.5892 27.5799 23.7654 74.9508 -1600.3894 -1132.2306 -735.8117 20.2659 47.3315 -22.3618 0 -883.6183731 2.522E-9 7.458E-6 5.4350508,0.0378726,-5.4729234,-4.8404963,5.6427271,0.7949573 C01 [X(C20H22N2)] -0.4235713 -0.3753767 0.1309218 @ 0.000023166 -0.000012253 0.000002362 -0.000000963 0.000006564 0.000003811 -0.000022996 -0.000002094 -0.000001955 -0.000024653 0.000013771 0.000004542 0.000001074 -0.000008607 0.000013216 -0.000005713 -0.000016348 -0.000008194 0.000005491 0.000001623 0.000005981 0.000010637 0.000025239 0.000001869 -0.000003857 0.000003534 -0.000000885 -0.000000687 -0.000003628 -0.000006849 0.000018568 -0.000010022 0.000005542 0.000007918 0.000004992 0.000001715 -0.000000410 -0.000009288 0.000012176 0.000006419 -0.000001517 0.000001811 0.000003040 0.000004560 0.000004525 -0.000013171 -0.000005470 -0.000002150 0.000003145 -0.000008572 -0.000001454 0.000004588 -0.000001735 0.000011552 -0.000012818 -0.000002921 -0.000011043 0.000000250 0.000005865 -0.000011618 0.000002864 0.000008097 -0.000002755 -0.000004242 0.000001702 0.000007407 0.000003207 -0.000003622 0.000002921 -0.000002370 -0.000005184 0.000004520 0.000001868 -0.000008751 0.000002739 -0.000001277 -0.000007752 -0.000001004 -0.000003036 0.000003095 -0.000013203 -0.000002657 0.000006514 -0.000002961 0.000004791 0.000002340 0.000003676 -0.000003085 -0.000001598 -0.000002898 0.000004278 0.000004986 -0.000006606 0.000002231 -0.000004534 0.000006315 0.000004942 0.000001836 0.000010628 -0.000006740 0.000011540 -0.000003731 -0.000006258 -0.000007745 -0.000006142 0.000003315 -0.000002323 0.000007801 0.000001434 0.000001809 -0.000008679 -0.000005826 -0.000002629 -0.000007934 -0.000000583 0.000008723 -0.000000453 0.000000855 0.000007693 -0.000009248 0.000004571 0.000002302 -0.000004063 -0.000001834 -0.000001978 -0.000000130 0.000002891 0.000002940 -0.000002986 0.000001636 -0.000001156 0.000001834 268.2273999999999 AuxInfo=1/0/N:21,22,20,19,18,17,14,15,16,9,6,11,13,12,10,5,7,4,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44NNC3C3C3CC3C3CC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s5;s3;s1;s6;s8s9;s4;s4s7;s2s11;s5;s7;s8;s10;s14s15;s16;s17s19;s2;s2;s6;s6;s9;s9;s11;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000042397 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:21,22,20,19,18,17,14,15,16,9,6,11,13,12,10,5,7,4,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44NNC3C3C3CC3C3CC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s5;s3;s1;s6;s8s9;s4;s4s7;s2s11;s5;s7;s8;s10;s14s15;s16;s17s19;s2;s2;s6;s6;s9;s9;s11;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15160.inp" -scrdir="/scratch/" chk=000042397-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 000042397 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 14 14 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 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 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 2 2 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 (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| 0.000092 0.000019 0.040751 0.009683 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.316710e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1716.7001428620 264 616 264 78 78 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 44 44 44 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 0 268.2273999999999 AuxInfo=1/0/N:21,22,20,19,18,17,14,15,16,9,6,11,13,12,10,5,7,4,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44NNC3C3C3CC3C3CC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s5;s3;s1;s6;s8s9;s4;s4s7;s2s11;s5;s7;s8;s10;s14s15;s16;s17s19;s2;s2;s6;s6;s9;s9;s11;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.971892 0.000000 1.426577 6.056433 0.000000 1.432070 3.851526 2.314824 0.000000 2.588380 7.379641 1.419469 3.709541 0.000000 3.198867 7.988962 2.590512 4.567600 1.521468 0.000000 2.307747 5.851165 1.438596 2.301505 2.497121 3.908671 0.000000 1.438525 5.388986 2.551668 2.541850 3.219249 3.170460 3.688815 0.000000 2.967347 7.189122 2.998174 4.313677 2.564507 1.559012 4.372085 2.568344 0.000000 2.495144 6.436624 3.151740 3.779568 3.238365 2.536514 4.511852 1.425625 1.516743 0.000000 2.590555 2.515711 3.761633 1.511945 5.104616 5.748186 3.776224 3.110217 5.178868 4.362673 0.000000 2.293794 4.530889 2.322218 1.391438 3.676734 4.894978 1.444193 3.662966 4.988664 4.778633 2.607907 0.000000 3.763231 1.481328 4.697158 2.537750 6.045330 6.800224 4.389767 4.473015 6.176115 5.580108 1.550588 3.080517 0.000000 3.794137 8.337566 2.408558 4.660269 1.415544 2.544702 2.806303 4.599137 3.801597 4.638074 6.141357 4.222873 6.922045 0.000000 3.650262 7.066967 2.475195 3.697971 2.899218 4.416036 1.417322 4.962442 5.203872 5.613446 5.138604 2.619351 5.588255 2.456488 0.000000 2.465221 5.218960 3.689946 3.022165 4.466779 4.426369 4.598911 1.420251 3.859713 2.460014 3.068368 4.264950 4.574909 5.791900 5.916219 0.000000 3.770817 7.151561 4.519292 4.942224 4.512232 3.553378 5.874497 2.440569 2.539212 1.416178 5.253154 6.057061 6.518630 5.875333 6.980728 2.801109 0.000000 4.213434 8.219337 2.811274 4.669529 2.488191 3.869527 2.427125 5.314800 4.963237 5.650972 6.168481 3.831931 6.747433 1.421680 1.406872 6.403626 6.966767 0.000000 3.764635 6.090901 4.916930 4.404803 5.464119 5.078954 5.948388 2.461876 4.363455 2.850512 4.258444 5.670857 5.692825 6.823552 7.230286 1.409086 2.435090 7.591346 0.000000 4.280634 7.006844 5.261868 5.210184 5.492036 4.730126 6.496557 2.842539 3.850983 2.473635 5.224836 6.445370 6.577141 6.868938 7.701693 2.441661 1.411875 7.846289 1.412440 0.000000 5.702652 1.477090 6.807608 4.496610 8.185381 8.851100 6.515997 6.056683 8.161980 7.245592 3.112900 5.111753 2.471393 9.125637 7.709969 5.586876 7.865411 8.932857 6.387957 7.496797 0.000000 6.059695 1.477922 7.014524 4.960898 8.288096 8.914912 6.708684 6.565048 8.056011 7.481118 3.811695 5.438665 2.454356 9.155246 7.801074 6.555142 8.228633 8.960930 7.403410 8.197890 2.444063 0.000000 3.595965 8.468937 3.138815 4.990244 2.184272 1.108367 4.462841 3.280403 2.179592 2.647536 6.115564 5.399606 7.331565 3.108645 4.982496 4.287683 3.348626 4.418558 4.758472 4.373578 9.197579 9.515038 0.000000 4.198174 8.877804 3.424961 5.512499 2.143453 1.106084 4.588829 4.237062 2.191141 3.461534 6.722894 5.704255 7.667618 2.622881 4.832243 5.511762 4.339272 4.018908 6.098047 5.609476 9.813032 9.707673 1.773857 0.000000 2.883494 6.670219 2.886951 4.025636 2.681638 2.182287 4.067488 2.876375 1.107128 2.179457 4.869883 4.608689 5.628593 3.803720 4.896316 4.245379 3.321159 4.781988 4.925865 4.558272 7.774486 7.384550 3.079348 2.627212 0.000000 4.042842 8.009147 4.084595 5.371578 3.481610 2.188338 5.449093 3.459658 1.104841 2.146882 6.128569 6.081562 7.093360 4.571281 6.203394 4.606644 2.595175 5.827628 4.827960 4.006384 9.020847 8.818822 2.613149 2.399583 1.782253 0.000000 3.214582 2.778235 4.361927 2.164988 5.709077 6.370195 4.306644 3.570318 5.911691 4.927894 1.108313 3.094334 2.182021 6.720353 5.623969 3.113403 5.672395 6.694833 4.219484 5.398130 2.807184 4.211276 6.578903 7.401878 5.751639 6.863572 0.000000 2.712136 2.690109 4.063983 2.168929 5.258878 5.613748 4.418289 2.749104 4.785094 3.825946 1.103739 3.466263 2.156888 6.449613 5.822254 2.622794 4.530590 6.696273 3.592922 4.446494 3.433087 3.947936 5.954526 6.589804 4.525002 5.615182 1.772428 0.000000 3.344542 4.378626 3.375317 2.207892 4.678908 5.954219 2.263590 4.666542 6.046114 5.826185 2.965362 1.088723 2.988226 5.050919 3.048151 5.120354 7.078040 4.411228 6.519331 7.388958 4.826844 5.151394 6.468718 6.721266 5.596728 7.130561 3.301854 3.976915 0.000000 4.177729 2.160638 4.869939 2.793451 6.254477 7.214370 4.233766 5.111417 6.801034 6.296912 2.200065 2.836302 1.120533 6.946371 5.263394 5.236492 7.330779 6.546644 6.453613 7.410368 2.706952 2.868304 7.748828 8.057373 6.246299 7.785240 2.545215 3.091705 2.360279 0.000000 3.737012 2.105667 4.536207 2.740352 5.775207 6.483024 4.288891 4.510708 5.778614 5.410796 2.167223 3.190286 1.105680 6.617012 5.421149 4.906219 6.425761 6.487931 6.012181 6.693677 3.398631 2.550012 7.152655 7.246113 5.072333 6.643005 3.082883 2.500636 3.210990 1.787760 0.000000 4.723305 9.355969 3.404154 5.698510 2.162994 2.720547 3.902597 5.343695 4.118251 5.137819 7.157723 5.316883 7.958251 1.097115 3.440765 6.553873 6.248511 2.178168 7.454920 7.331613 10.176478 10.153111 3.182873 2.377137 4.229203 4.667411 7.746261 7.388328 6.142139 8.019604 7.605482 0.000000 4.494335 7.247565 3.471899 4.243668 3.994528 5.510317 2.187361 5.865145 6.257558 6.619518 5.558010 2.951757 5.790137 3.454699 1.095467 6.716416 7.989263 2.183373 8.073680 8.645515 7.805533 7.882295 6.067454 5.898003 5.882687 7.263344 5.971566 6.371672 2.982129 5.263976 5.670762 4.349936 0.000000 2.675617 4.758629 3.888284 2.738946 4.884751 5.136149 4.484130 2.176257 4.735430 3.446659 2.604861 3.905589 4.137645 6.094880 5.807404 1.093087 3.893075 6.484881 2.168731 3.429908 4.894540 6.180623 5.016000 6.239090 5.007552 5.577782 2.310992 2.462434 4.606643 4.659929 4.690206 6.956261 6.472623 0.000000 4.653033 8.056620 5.223783 5.888786 4.968453 3.751797 6.627992 3.429023 2.715968 2.163366 6.247490 6.939944 7.435463 6.246849 7.632299 3.897776 1.096795 7.456275 3.429976 2.175153 8.846921 9.046487 3.544487 4.297280 3.542592 2.303701 6.729754 5.496370 7.980434 8.268884 7.238028 6.450584 8.677348 4.989416 0.000000 5.308197 9.174298 3.906596 5.710419 3.466072 4.722339 3.426773 6.399254 5.903930 6.682664 7.197788 4.768510 7.694474 2.178697 2.174032 7.478581 7.973736 1.095708 8.651677 8.881034 9.871823 9.851808 5.230394 4.684136 5.719428 6.690137 7.702867 7.763874 5.206662 7.409401 7.415704 2.492625 2.520837 7.540483 8.405613 0.000000 4.634728 6.309597 5.818694 5.061497 6.441736 6.121664 6.732749 3.449240 5.457713 3.945623 4.699724 6.319929 6.100956 7.767336 8.023596 2.170596 3.433764 8.462246 1.095328 2.183027 6.376425 7.667081 5.732957 7.149080 6.008028 5.902691 4.425662 4.072857 7.069391 6.833583 6.567827 8.421616 8.802750 2.491295 4.343352 9.514306 0.000000 5.375695 7.817326 6.337085 6.279788 6.487987 5.604310 7.585977 3.937592 4.718303 3.461072 6.197285 7.530383 7.517381 7.843400 8.775493 3.437998 2.180198 8.872481 2.183366 1.095127 8.249095 8.986028 5.163618 6.398541 5.462196 4.675939 6.308918 5.364440 8.460255 8.385407 7.648074 8.231700 9.727558 4.339559 2.508149 9.889723 2.525358 0.000000 6.118282 2.175394 7.064719 4.782865 8.476132 9.302725 6.548855 6.670590 8.758968 7.928872 3.608431 5.105905 2.799038 9.279713 7.611140 6.270625 8.661913 8.916485 7.191900 8.347502 1.120883 2.802037 9.670673 10.246081 8.336713 9.682245 3.244740 4.188591 4.596507 2.563021 3.737117 10.359251 7.551040 5.483523 9.664149 9.783298 7.193649 9.150043 0.000000 6.640260 2.118751 7.806986 5.509029 9.160873 9.736745 7.583306 6.855614 8.941765 7.970570 4.063611 6.192567 3.417345 10.149012 8.794105 6.293315 8.459531 10.001342 6.919554 7.994218 1.104524 2.648689 10.068801 10.698716 8.557996 9.734232 3.757912 4.178629 5.921055 3.736253 4.211812 11.185551 8.897940 5.651563 9.408442 10.950137 6.800989 8.645280 1.801207 0.000000 5.281863 2.131679 6.451561 4.167466 7.811965 8.425722 6.272289 5.495810 7.793423 6.743907 2.786403 4.916834 2.739245 8.808339 7.520076 4.832482 7.281219 8.693164 5.581387 6.786999 1.103342 3.402006 8.651509 9.443036 7.548932 8.659933 2.151580 3.077511 4.770410 3.033592 3.772497 9.847104 7.696745 4.047110 8.307104 9.662808 5.474157 7.518076 1.799419 1.781235 0.000000 5.902548 2.122560 6.791667 4.966480 7.965110 8.514309 6.576994 6.407771 7.577876 7.157718 3.994686 5.453596 2.682419 8.825693 7.640888 6.597494 7.934840 8.703955 7.436018 8.063111 3.397649 1.104365 9.201742 9.224580 6.813110 8.272747 4.639282 3.991291 5.286897 3.245818 2.304660 9.770302 7.789214 6.391645 8.661160 9.587112 7.829351 8.858358 3.819438 3.644516 4.231014 0.000000 6.931264 2.121252 7.975174 5.879661 9.239741 9.777963 7.742797 7.282520 8.828502 8.160781 4.602332 6.458674 3.405822 10.166914 8.871645 7.132158 8.768068 10.022287 7.827010 8.618050 2.667423 1.104956 10.337084 10.588603 8.195645 9.530406 4.870077 4.587918 6.187932 3.861358 3.575370 11.155320 8.967223 6.760056 9.567896 10.930375 7.979337 9.311450 3.133479 2.391701 3.649509 1.787113 0.000000 6.513344 2.182100 7.315519 5.291837 8.617378 9.399992 6.792171 7.205072 8.678295 8.190908 4.305185 5.495919 2.805778 9.345415 7.746237 7.249113 9.047182 8.981614 8.210323 9.061631 2.793636 1.120318 10.032370 10.166354 7.965667 9.502089 4.640439 4.679855 4.999333 2.774814 2.927510 10.367837 7.671399 6.782281 9.887117 9.795555 8.480535 9.900082 2.689272 3.085579 3.826409 1.800195 1.798440 0.000000 C20H22N2 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 0 268.2273999999999 AuxInfo=1/0/N:21,22,20,19,18,17,14,15,16,9,6,11,13,12,10,5,7,4,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44NNC3C3C3CC3C3CC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s5;s3;s1;s6;s8s9;s4;s4s7;s2s11;s5;s7;s8;s10;s14s15;s16;s17s19;s2;s2;s6;s6;s9;s9;s11;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3478777 0.2137248 0.1462314 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= 15576 NPrTT= 79134 LenC2= 13744 LenP2D= 43473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.81D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 256 256 257 257 257 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -883.258937586863 -883.326693440205 -0.067755853343 -883.501797424996 -0.175103984791 -882.967028676663 0.534768748333 -883.570783705248 -0.603755028585 -883.617487633006 -0.046703927758 -883.618469110494 -0.000981477488 -883.618501499783 -0.000032389288 -883.618511960169 -0.000010460386 -883.618408443775 0.000103516394 -883.618408568750 -0.000000124975 -883.618408874903 -0.000000306153 -883.618409094918 -0.000000220015 -883.618409135280 -0.000000040362 -883.618409136428 -0.000000001149 -883.618409136824 -0.000000000396 -883.618409136803 0.000000000021 -883.618409137 17 8.789824753882e+02 -5.484735269639e+03 2.005434242252e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135284. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 6.40D+02 1.56D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.31D+02 2.46D+00. 132 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 5.45D-01 5.00D-02. 132 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.66D-04 7.52D-04. 76 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 2.32D-08 1.80D-05. 6 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 3.47D-12 2.61D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.54D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 613 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.035 17.699 288.195 -26.804 3.199 147.324 468.454 32.546 554.910 -81.782 12.842 266.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4839.100S 2017-05-15T01:47:07.000+02:00 -14.04765 -13.98865 -9.95106 -9.93497 -9.92867 -9.91935 -9.91784 -9.90939 -9.90893 -9.90863 -9.90831 -9.90735 -9.90683 -9.90645 -9.90259 -9.90211 -9.90079 -9.89726 -9.89142 -9.88996 -9.88946 -9.88406 -0.89958 -0.83438 -0.78816 -0.76422 -0.73418 -0.71286 -0.70023 -0.68393 -0.66284 -0.64196 -0.63498 -0.62677 -0.59279 -0.58645 -0.56025 -0.53711 -0.52634 -0.51578 -0.51244 -0.50015 -0.46355 -0.44138 -0.43469 -0.43040 -0.42121 -0.41386 -0.41258 -0.40289 -0.39468 -0.38939 -0.38434 -0.37820 -0.37040 -0.36829 -0.35595 -0.34718 -0.34425 -0.34344 -0.33885 -0.33152 -0.32383 -0.31981 -0.31589 -0.31203 -0.30552 -0.30137 -0.29848 -0.29420 -0.28331 -0.27855 -0.24372 -0.22457 -0.21729 -0.18870 -0.16999 -0.15957 -0.04817 -0.03953 -0.03110 -0.00347 0.02816 0.07320 0.08209 0.08782 0.09205 0.10225 0.10594 0.10821 0.10916 0.11423 0.11769 0.12191 0.12449 0.12888 0.13653 0.13860 0.14561 0.14840 0.15045 0.15181 0.15351 0.16314 0.16414 0.16994 0.17576 0.18145 0.18663 0.19215 0.19428 0.20247 0.20663 0.21023 0.21565 0.21882 0.22616 0.23272 0.23656 0.23864 0.24925 0.25502 0.26007 0.26684 0.26931 0.27236 0.27565 0.28085 0.28771 0.29992 0.30507 0.30992 0.31149 0.31944 0.32392 0.33414 0.33586 0.34016 0.34745 0.34945 0.35227 0.35740 0.36065 0.36913 0.37181 0.37463 0.37774 0.38128 0.38294 0.38973 0.39328 0.39816 0.40428 0.40584 0.41078 0.41683 0.42535 0.43530 0.43786 0.44488 0.44955 0.45243 0.46174 0.47055 0.47693 0.49094 0.49668 0.50287 0.51951 0.52688 0.54076 0.54762 0.55521 0.55998 0.57968 0.59221 0.59915 0.60404 0.61768 0.62179 0.63438 0.63872 0.65003 0.66060 0.67170 0.68276 0.69059 0.70938 0.73455 0.76175 0.76439 0.77799 0.79485 0.80682 0.83571 0.83899 0.84821 0.88541 0.89490 0.90667 0.92197 0.92489 0.93523 0.94102 0.94361 0.95528 0.97591 0.98274 0.99943 1.00935 1.02686 1.02970 1.04124 1.04529 1.07397 1.09037 1.09367 1.10355 1.11792 1.12489 1.13259 1.14786 1.15446 1.16841 1.17521 1.20222 1.22159 1.23280 1.24603 1.26371 1.27454 1.28749 1.31135 1.31417 1.34616 1.37740 1.40926 1.43568 1.45581 1.49288 1.52123 1.57162 22.31179 22.37038 22.48653 22.53372 22.54764 22.57904 22.58083 22.59426 22.59886 22.62352 22.63448 22.66679 22.67775 22.68207 22.69340 22.70063 22.73478 22.77114 22.79257 22.81720 31.53585 31.56311 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 N N 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 -0.348882 -0.079280 -0.043689 0.402451 0.449893 -0.539216 0.338925 0.203326 -0.594460 0.373404 -0.533818 -0.588870 -0.366373 -0.451364 -0.464519 -0.320327 -0.414948 -0.243233 -0.261609 -0.251842 -0.619616 -0.617612 0.235554 0.221863 0.233496 0.215711 0.221485 0.264142 0.257060 0.181501 0.231010 0.224524 0.239788 0.257618 0.234426 0.219870 0.229865 0.229376 0.187165 0.222526 0.227452 0.228727 0.221511 0.186989 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 N N C C C C C C C C C C C C C C C C C C C C -0.348882 -0.079280 -0.043689 0.402451 0.449893 -0.081800 0.338925 0.203326 -0.145253 0.373404 -0.048190 -0.331810 0.046137 -0.226840 -0.224731 -0.062709 -0.180523 -0.023363 -0.031745 -0.022466 0.017527 0.019616 0.00000 4.24220918e-01 3.79618118e-01 1.15565221e-01 2.69035120e+02 1.76993037e+01 2.88194567e+02 -2.68042899e+01 3.19910461e+00 1.47324203e+02 -7.1941 0.0006 0.0006 0.0008 4.1582 7.3048 26.6679 36.1660 48.9256 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4083 36.0178 48.9193 63.8544 97.3178 118.1883 138.7971 157.9961 168.1739 204.6144 216.2750 229.2086 252.1054 265.2698 303.1302 311.8691 318.0532 343.3259 358.4466 367.2989 427.1942 443.4285 455.8852 479.4820 486.1230 529.7753 545.0589 568.1866 571.2003 592.0181 599.2685 624.8913 655.1785 668.8937 735.9358 748.5067 759.5582 765.1540 776.1763 779.1420 795.3659 818.3356 831.7368 870.0486 886.9943 892.7284 913.2941 941.7495 951.1585 961.5054 981.1243 984.3412 1015.9824 1022.0336 1031.1904 1036.5468 1051.2852 1055.5437 1062.9167 1070.2214 1090.9844 1110.5984 1130.1418 1147.0719 1156.3129 1165.4128 1173.4727 1175.9160 1186.6806 1205.8806 1215.4305 1226.1038 1257.3050 1265.0552 1266.7661 1295.9374 1298.5839 1311.3495 1313.8004 1326.2798 1349.2047 1357.1538 1374.2306 1381.2436 1404.8297 1419.4689 1431.8097 1441.7470 1442.2505 1456.7482 1463.3851 1463.5130 1467.7683 1471.8664 1474.0577 1478.8681 1480.3642 1485.9205 1492.2380 1562.0079 1588.0738 1602.4734 1610.8510 1613.0369 2844.0803 2844.5667 2864.0335 2974.2085 2975.9338 2992.5854 3019.4199 3028.1819 3033.2835 3035.4976 3055.8542 3063.0278 3078.6937 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