Gaussian 09 GINC-KIMIK2124 CBGUSER 000029337 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.1729999999998 0 1 AuxInfo=1/0/N:23,24,18,17,14,13,19,20,21,22,12,11,15,16,8,7,9,10,5,6,1,2,3,4/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)/CRV:9.3,10.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:48O1O1OOO1O1NNNNCCCCC3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4;s7;s8;s11;s12;s1s7s12;s2s8s11;s13;s14;s9s18;s10s17;s5s9;s6s10;s21;s22;s11;s12;s13;s14;s13;s14;s7;s8;s17;s18;s17;s18;s19;s19;s20;s20;s3;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11659.inp" -scrdir="/scratch/" chk=000029337.chk nprocshared=8 mem=31GB #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 000029337 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 2 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 (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 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 19 19 20 20 21 22 23 23 23 24 24 24 15 16 9 41 10 42 21 22 11 15 31 12 16 32 19 21 20 22 13 16 25 14 15 26 17 27 29 18 28 30 20 33 35 19 34 36 37 38 39 40 23 24 43 44 45 46 47 48 1.2299 1.2296 1.404 0.9724 1.404 0.9724 1.2318 1.2316 1.4546 1.382 1.0156 1.4539 1.3829 1.0156 1.4367 1.3737 1.4368 1.3737 1.522 1.5209 1.0954 1.5207 1.5175 1.0967 1.5305 1.0976 1.0968 1.5299 1.0937 1.0973 1.5251 1.0974 1.0972 1.5251 1.0967 1.0966 1.0962 1.0962 1.0962 1.0964 1.5085 1.5085 1.0936 1.0934 1.0934 1.0935 1.0936 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 9 10 11 11 15 12 12 16 3 3 19 4 4 20 7 7 7 13 13 16 8 8 8 14 14 15 11 11 11 17 17 27 12 12 12 18 18 28 1 1 7 2 2 8 13 13 13 20 20 33 14 14 14 19 19 34 9 9 9 18 18 37 10 10 10 17 17 39 5 5 9 6 6 10 21 21 21 43 43 44 22 22 22 46 46 47 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 41 42 15 31 31 16 32 32 19 21 21 20 22 22 13 16 25 16 25 25 14 15 26 15 26 26 17 27 29 27 29 29 18 28 30 28 30 30 7 12 12 8 11 11 20 33 35 33 35 35 19 34 36 34 36 36 18 37 38 37 38 38 17 39 40 39 40 40 9 23 23 10 24 24 43 44 45 44 45 45 46 47 48 47 48 48 100.3966 100.4262 122.6541 118.3813 116.9565 123.6979 117.8904 117.6396 113.0045 123.4987 123.4967 113.002 123.5048 123.4932 110.9598 107.9162 108.2774 111.5579 110.528 107.4584 112.7158 108.6992 105.7639 112.0955 109.9699 107.2643 111.41 110.5167 110.7821 110.0533 107.4185 106.4992 111.3757 109.9555 109.3988 109.9164 109.7694 106.294 123.322 121.9522 114.5229 122.8296 123.0491 113.8548 112.5919 109.4973 109.8201 109.3364 109.1057 106.2909 112.5572 109.5646 110.1024 108.7148 108.6542 107.086 112.4311 109.052 108.7316 110.7677 108.2801 107.431 112.4265 108.7569 108.5128 110.7038 108.8086 107.4881 123.7871 120.3953 115.8166 123.799 120.3876 115.8123 109.7768 109.8072 109.829 108.8903 108.8164 109.6997 109.8367 109.7786 109.8285 108.8553 109.6935 108.8263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 42 42 15 15 15 31 31 31 11 11 31 31 16 16 16 32 32 32 12 12 32 32 3 3 3 21 21 21 3 3 19 19 4 4 4 22 22 22 4 4 20 20 7 7 7 16 16 16 25 25 25 7 7 13 13 25 25 8 8 8 15 15 15 26 26 26 8 8 14 14 26 26 11 11 11 27 27 27 29 29 29 12 12 12 28 28 28 30 30 30 13 13 13 33 33 33 35 35 35 14 14 14 34 34 34 36 36 36 5 5 5 9 9 9 6 6 6 10 10 10 3 3 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 9 9 10 10 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 16 16 16 16 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 22 22 22 22 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 19 21 20 22 13 16 25 13 16 25 1 12 1 12 14 15 26 14 15 26 2 11 2 11 18 37 38 18 37 38 5 23 5 23 17 39 40 17 39 40 6 24 6 24 17 27 29 17 27 29 17 27 29 2 8 2 8 2 8 18 28 30 18 28 30 18 28 30 1 7 1 7 1 7 20 33 35 20 33 35 20 33 35 19 34 36 19 34 36 19 34 36 10 39 40 10 39 40 10 39 40 9 37 38 9 37 38 9 37 38 43 44 45 43 44 45 46 47 48 46 47 48 -86.1436 93.8581 86.6481 -93.348 -171.221 -48.7159 67.3137 25.4014 147.9065 -96.0638 -161.5807 13.3258 2.0183 176.9248 80.8291 -44.0747 -158.9793 -88.8508 146.2454 31.3407 -165.6483 8.5822 4.0557 178.2862 -89.9961 33.2608 150.1166 90.0022 -146.7409 -29.8851 179.9998 -0.3662 0.0017 179.6357 -89.9966 32.9642 149.6047 89.9994 -147.0397 -30.3992 -179.9975 -0.3693 0.0068 179.635 -81.0768 41.6058 159.4039 158.5561 -78.7614 39.0367 39.0586 161.7412 -80.4607 -149.7788 36.0051 -27.6415 158.1424 93.6572 -80.5589 55.5286 -66.5645 177.0563 178.5573 56.4642 -59.915 -62.2128 175.6941 59.3149 -153.2573 31.7586 81.4748 -93.5093 -39.3327 145.6832 177.5341 -60.6107 55.7442 54.586 176.4412 -67.2039 -60.9694 60.8859 177.2407 177.5527 56.4651 -61.0581 -60.3316 178.5808 61.0577 56.2408 -64.8468 177.6301 -178.8737 59.2653 -58.6459 59.1799 -62.6811 179.4077 -56.6796 -178.5406 63.5482 61.1222 -61.1695 -178.7289 -177.3057 60.4026 -57.1568 -61.0887 176.6196 59.0602 -1.1202 118.5619 -120.7249 179.2324 -61.0855 59.6278 119.3976 -0.2607 -119.8784 -60.2442 -179.9026 60.4798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 14999 LenP2D= 45482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.69D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00060 0.00146 0.00183 0.00222 0.00344 0.00396 0.00451 0.00465 0.00594 0.00620 0.00688 0.00848 0.01106 0.01236 0.01253 0.01323 0.01389 0.01907 0.02038 0.02119 0.02686 0.03375 0.03486 0.03533 0.03596 0.03655 0.03813 0.04020 0.04126 0.04404 0.04622 0.04837 0.04866 0.04918 0.04971 0.05188 0.05387 0.05511 0.05587 0.05741 0.06449 0.06912 0.07137 0.07209 0.07267 0.07409 0.08094 0.08395 0.08505 0.08602 0.09836 0.09901 0.12124 0.12180 0.12285 0.12430 0.12970 0.13202 0.15742 0.15812 0.15919 0.15964 0.15996 0.16087 0.16115 0.16314 0.16551 0.16689 0.16815 0.18260 0.19089 0.20316 0.21542 0.21749 0.21930 0.22147 0.22491 0.22762 0.22972 0.23223 0.23786 0.24257 0.24682 0.24969 0.25179 0.25183 0.25981 0.26620 0.27314 0.29132 0.29544 0.29634 0.29938 0.30205 0.30331 0.30681 0.31194 0.31605 0.32614 0.33906 0.33970 0.33985 0.34019 0.34036 0.34055 0.34063 0.34096 0.34153 0.34182 0.34223 0.34304 0.34335 0.34358 0.34399 0.34411 0.34434 0.34540 0.34573 0.35258 0.35336 0.38476 0.40093 0.40461 0.44084 0.44253 0.45068 0.45302 0.45871 0.47366 0.49472 0.51099 0.52271 0.52882 0.82118 0.90107 0.90743 0.91189 RFO step: Lambda=-3.62723547D-09. 1 2 0.00090156 0.00000030 0.00000040 0.00000037 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.39467 2.39448 2.76725 1.88401 2.76803 1.88270 2.39627 2.39401 2.79265 2.60396 1.93593 2.79453 2.60430 1.93597 2.79442 2.65147 2.78525 2.65775 2.92033 2.92056 2.10686 2.94488 2.90379 2.09137 2.91957 2.09259 2.08819 2.91626 2.08900 2.09215 2.91447 2.09635 2.09600 2.92306 2.09730 2.09168 2.08866 2.08553 2.09395 2.08659 2.87176 2.87273 2.07827 2.08804 2.08527 2.08425 2.07816 2.08909 1.83177 1.83240 2.20505 2.05307 2.01887 2.20521 2.06147 2.01012 2.00818 2.04401 2.13191 1.97486 2.04273 2.14871 1.93834 1.95213 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0.00015 0.00017 0.00015 -0.00044 -0.00050 -0.00047 -0.00044 -0.00051 -0.00047 -0.00048 -0.00043 -0.00050 -0.00042 -0.00038 -0.00045 2.39466 2.39449 2.76721 1.88401 2.76808 1.88270 2.39630 2.39401 2.79264 2.60397 1.93593 2.79454 2.60431 1.93597 2.79440 2.65142 2.78521 2.65775 2.92036 2.92056 2.10686 2.94491 2.90379 2.09135 2.91956 2.09259 2.08819 2.91626 2.08901 2.09215 2.91449 2.09635 2.09600 2.92307 2.09730 2.09169 2.08866 2.08553 2.09396 2.08659 2.87178 2.87273 2.07827 2.08805 2.08527 2.08426 2.07816 2.08908 1.83183 1.83233 2.20503 2.05307 2.01890 2.20508 2.06150 2.01014 2.00820 2.04408 2.13193 1.97485 2.04267 2.14874 1.93833 1.95217 1.91400 1.92976 1.87901 1.84689 1.97353 1.95666 1.88482 1.91713 1.88523 1.83988 1.97936 1.90037 1.86401 1.92657 1.92419 1.86488 1.96317 1.91246 1.87220 1.92557 1.91608 1.87141 2.14665 2.10764 2.02877 2.13987 2.11782 2.02532 1.93553 1.90610 1.94804 1.91306 1.88732 1.87253 1.98737 1.90702 1.94069 1.87721 1.88046 1.86624 1.99504 1.87802 1.84547 1.93742 1.90897 1.89456 1.97124 1.89674 1.84430 1.92131 1.93575 1.89140 2.08027 2.16770 2.03463 2.09012 2.16480 2.02738 1.88667 1.94630 1.93579 1.90550 1.91655 1.87299 1.93771 1.88680 1.94171 1.92368 1.87384 1.90008 -1.73622 1.85762 1.82724 -1.79812 -2.68066 -0.51549 1.52790 0.58593 2.75110 -1.48870 -3.01430 0.11083 0.00444 3.12956 1.67272 -0.50618 -2.52549 -1.34052 2.76376 0.74445 -3.02123 0.10033 -0.00470 3.11686 -1.36459 0.79572 2.81785 1.29968 -2.82319 -0.80107 2.89160 -0.28522 0.23652 -2.94030 -1.34648 0.79081 2.81756 2.31252 -1.83338 0.19337 -2.92039 0.26439 -0.31467 2.87011 -1.19941 0.95283 2.96068 2.90591 -1.22503 0.78282 0.89613 3.04837 -1.22696 -2.76868 0.39268 -0.59871 2.56264 1.43112 -1.69072 1.15907 -0.98951 -3.01552 -2.92392 1.21068 -0.81533 -0.92566 -3.07424 1.18293 -2.77228 0.38539 1.30117 -1.82435 -0.72589 2.43178 -3.09251 -0.98247 1.08508 1.05288 -3.12026 -1.05271 -1.00343 1.10662 -3.10902 3.13108 1.03200 -1.02392 -1.01088 -3.10996 1.11730 1.04787 -1.05121 -3.10713 3.13837 1.01488 -1.07823 1.03244 -1.09105 3.09903 -1.00362 -3.12712 1.06296 1.21204 -0.91605 -3.00615 -2.95538 1.19972 -0.89039 -0.94909 -3.07717 1.11590 -0.01164 2.08310 -2.11364 -3.11604 -1.02130 1.06514 2.20165 0.08962 -1.99579 -0.98519 -3.09722 1.10056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.003232 0.000902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.038634e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 19 19 20 20 21 22 23 23 23 24 24 24 15 16 9 41 10 42 21 22 11 15 31 12 16 32 19 21 20 22 13 16 25 14 15 26 17 27 29 18 28 30 20 33 35 19 34 36 37 38 39 40 23 24 43 44 45 46 47 48 1.2672 1.2671 1.4644 0.997 1.4648 0.9963 1.2681 1.2669 1.4778 1.378 1.0245 1.4788 1.3781 1.0245 1.4787 1.4031 1.4739 1.4064 1.5454 1.5455 1.1149 1.5584 1.5366 1.1067 1.545 1.1074 1.105 1.5432 1.1055 1.1071 1.5423 1.1093 1.1092 1.5468 1.1098 1.1069 1.1053 1.1036 1.1081 1.1042 1.5197 1.5202 1.0998 1.1049 1.1035 1.1029 1.0997 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 9 10 11 11 15 12 12 16 3 3 19 4 4 20 7 7 7 13 13 16 8 8 8 14 14 15 11 11 11 17 17 27 12 12 12 18 18 28 1 1 7 2 2 8 13 13 13 20 20 33 14 14 14 19 19 34 9 9 9 18 18 37 10 10 10 17 17 39 5 5 9 6 6 10 21 21 21 43 43 44 22 22 22 46 46 47 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 41 42 15 31 31 16 32 32 19 21 21 20 22 22 13 16 25 16 25 25 14 15 26 15 26 26 17 27 29 27 29 29 18 28 30 28 30 30 7 12 12 8 11 11 20 33 35 33 35 35 19 34 36 34 36 36 18 37 38 37 38 38 17 39 40 39 40 40 9 23 23 10 24 24 43 44 45 44 45 45 46 47 48 47 48 48 104.9526 104.9886 126.3399 117.6322 115.6725 126.3493 118.1134 115.1713 115.0603 117.1129 122.1494 113.1513 117.0398 123.1122 111.0584 111.8488 109.6642 110.5687 107.6612 105.8183 113.0768 112.1116 107.9909 109.844 108.0136 105.4145 113.4081 108.883 106.8008 110.3849 110.2486 106.8486 112.4812 109.5769 107.2674 110.3282 109.7834 107.2231 122.9936 120.7567 116.2429 122.6056 121.3426 116.0416 110.8998 109.2118 111.6129 109.6105 108.1338 107.2887 113.8685 109.2627 111.1939 107.5541 107.7438 106.9282 114.3099 107.602 105.7362 111.0056 109.3762 108.5493 112.942 108.6732 105.6714 110.0852 110.911 108.3688 119.1901 124.2017 116.5746 119.7546 124.0345 116.1605 108.0995 111.5153 110.9105 109.1791 109.809 107.3138 111.0247 108.106 111.249 110.2197 107.3643 108.8645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 42 42 15 15 15 31 31 31 11 11 31 31 16 16 16 32 32 32 12 12 32 32 3 3 3 21 21 21 3 3 19 19 4 4 4 22 22 22 4 4 20 20 7 7 7 16 16 16 25 25 25 7 7 13 13 25 25 8 8 8 15 15 15 26 26 26 8 8 14 14 26 26 11 11 11 27 27 27 29 29 29 12 12 12 28 28 28 30 30 30 13 13 13 33 33 33 35 35 35 14 14 14 34 34 34 36 36 36 5 5 5 9 9 9 6 6 6 10 10 3 3 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 9 9 10 10 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 16 16 16 16 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 22 22 22 22 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 19 21 20 22 13 16 25 13 16 25 1 12 1 12 14 15 26 14 15 26 2 11 2 11 18 37 38 18 37 38 5 23 5 23 17 39 40 17 39 40 6 24 6 24 17 27 29 17 27 29 17 27 29 2 8 2 8 2 8 18 28 30 18 28 30 18 28 30 1 7 1 7 1 7 20 33 35 20 33 35 20 33 35 19 34 36 19 34 36 19 34 36 10 39 40 10 39 40 10 39 40 9 37 38 9 37 38 9 37 38 43 44 45 43 44 45 46 47 48 46 47 -99.4686 106.4573 104.6857 -103.028 -153.5987 -29.5435 87.5312 33.5731 157.6283 -85.297 -172.6965 6.3646 0.2544 179.3155 95.8924 -28.9543 -144.65 -76.7975 158.3558 42.6601 -173.1405 5.7056 -0.2636 178.5824 -78.184 45.5935 161.4511 74.4519 -161.7706 -45.913 165.6649 -16.3539 13.555 -168.4638 -77.1642 45.2942 161.4172 132.4746 -105.0671 11.0559 -167.3306 15.1471 -18.0283 164.4494 -68.7368 54.5772 169.618 166.483 -70.2031 44.8378 51.3307 174.6446 -70.3146 -158.6194 22.5188 -34.2902 146.848 82.0126 -96.8493 66.4108 -56.6963 -172.777 -167.5216 69.3713 -46.7094 -53.0339 -176.1409 67.7784 -158.8657 22.0507 74.5207 -104.5629 -41.6173 139.299 -177.1963 -56.298 62.1638 60.318 -178.7837 -60.3219 -57.4994 63.3988 -178.1393 179.3772 59.1119 -58.6839 -57.9374 -178.2027 64.0015 60.0204 -60.2449 -178.0407 179.829 58.1636 -61.7641 59.1666 -62.4988 177.5735 -57.4913 -179.1567 60.9157 69.4382 -52.4928 -172.2461 -169.3403 68.7286 -51.0246 -54.3876 -176.3186 63.9281 -0.6418 119.3818 -121.0756 -178.5108 -58.4872 61.0554 126.1726 5.1596 -114.3212 -56.4232 -177.4362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.1729999999998 AuxInfo=1/0/N:23,24,18,17,14,13,19,20,21,22,12,11,15,16,8,7,9,10,5,6,1,2,3,4/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)/CRV:9.3,10.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:48O1O1OOO1O1NNNNCCCCC3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4;s7;s8;s11;s12;s1s7s12;s2s8s11;s13;s14;s9s18;s10s17;s5s9;s6s10;s21;s22;s11;s12;s13;s14;s13;s14;s7;s8;s17;s18;s17;s18;s19;s19;s20;s20;s3;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.325003 0.000000 5.643558 6.111650 0.000000 8.244062 6.881134 8.126521 0.000000 7.696418 5.592795 3.584079 9.347211 0.000000 6.973967 7.494927 9.126880 3.583990 11.017238 0.000000 2.300032 3.522364 5.475560 6.324981 6.984517 5.549960 0.000000 3.534532 2.295257 5.177008 7.989628 5.413115 7.964105 2.659337 0.000000 6.036711 5.620239 1.404018 8.690791 2.299230 9.849293 5.738900 4.770567 0.000000 7.337150 6.475987 8.152597 1.403998 9.575112 2.299171 5.461483 7.407644 8.739387 0.000000 3.608874 2.421757 5.136467 5.614935 6.105937 5.659739 1.454561 2.434522 5.220495 4.983077 0.000000 2.406397 3.620799 4.555483 8.268351 5.632778 7.946748 2.439970 1.453908 4.417180 7.630384 2.817214 0.000000 4.749381 2.836830 6.307739 4.531195 7.111624 4.664822 2.452740 3.727347 6.442125 3.820337 1.521967 4.294636 0.000000 3.185552 4.268512 3.092851 8.279692 4.568084 8.385534 3.297706 2.476640 3.003971 7.845553 3.377130 1.520652 4.885362 0.000000 1.229921 4.108724 5.146527 7.577498 6.803410 6.730836 1.382006 2.414777 5.368129 6.756034 2.488970 1.517452 3.765079 2.520118 0.000000 4.111929 1.229612 5.413997 6.798207 5.563647 7.032317 2.406246 1.382924 5.101559 6.261428 1.520914 2.501478 2.516079 3.265570 2.888772 0.000000 5.259495 4.223695 6.336556 3.201228 7.624058 3.534031 3.168592 4.948575 6.749586 2.462107 2.521795 5.216031 1.530503 5.522185 4.480156 3.840597 0.000000 4.571284 4.526395 3.201265 9.250408 3.533979 9.715608 4.605920 2.938297 2.462093 8.958065 4.398283 2.519709 5.852482 1.529915 3.876732 3.836421 6.617014 0.000000 5.631200 5.690563 2.368933 9.659293 2.856927 10.437745 5.731883 4.379317 1.436661 9.540790 5.443568 3.885673 6.832650 2.540979 5.060812 5.082964 7.362867 1.525074 0.000000 6.579093 5.172188 7.753975 2.368963 8.857516 2.857018 4.495121 6.246170 8.156799 1.436760 3.887955 6.643140 2.541979 7.030384 5.856086 5.035525 1.525071 8.083422 8.829898 0.000000 7.073405 5.586566 2.446901 8.600481 1.231807 10.209829 6.406593 5.262850 1.373709 8.825788 5.602347 5.258932 6.629548 4.023629 6.251445 5.357210 6.947847 3.318106 2.475770 8.229944 0.000000 7.474357 7.464355 8.817813 2.446934 10.601067 1.231616 5.878870 8.129365 9.543283 1.373687 5.721097 8.176663 4.668908 8.442220 7.103429 7.099845 3.318030 9.688079 10.283076 2.475798 9.777413 0.000000 7.734988 6.100878 2.811801 7.807837 2.381868 9.814641 6.822834 6.141093 2.442861 8.239938 5.899407 6.167572 6.671150 4.962724 6.909074 5.939932 6.696387 4.598915 3.808597 7.838283 1.508508 9.222674 0.000000 8.620079 8.791621 9.477959 2.811815 11.427788 2.381645 7.172376 9.429104 10.320841 2.442811 7.010867 9.388786 6.043634 9.495366 8.325020 8.422261 4.598856 10.734207 11.173098 3.808640 10.529283 1.508538 9.808874 0.000000 3.867679 2.939813 4.166638 5.409702 5.390281 5.883503 2.077246 2.839081 4.359784 4.985601 1.095372 2.962226 2.164584 2.988311 2.823644 2.124298 2.624444 3.994981 4.789544 4.103937 4.741673 5.771546 4.923310 6.907837 0.000000 2.591199 4.337369 5.233062 9.322395 6.167721 8.796492 3.269960 2.045238 5.004027 8.629395 3.821839 1.096711 5.241671 2.157382 2.119727 3.324284 6.226420 2.781973 4.182087 7.617872 5.909707 9.115591 6.968180 10.346540 4.054370 0.000000 4.771299 3.225288 7.219626 5.028709 8.027983 4.498585 2.589154 4.018055 7.344277 4.092962 2.166088 4.606679 1.097560 5.467120 3.900570 2.927350 2.167736 6.481096 7.594776 2.752598 7.597880 4.749227 7.726321 6.220895 3.059291 5.414685 0.000000 3.521602 4.056312 2.544716 7.311653 4.318373 7.690265 3.086746 2.790646 2.689586 6.975254 2.883354 2.154973 4.293507 1.093737 2.740717 3.103763 4.732624 2.162621 2.791963 6.244999 3.583586 7.627364 4.243932 8.619276 2.199412 3.062493 5.034766 0.000000 5.666120 2.449916 6.594637 4.553043 6.867795 5.314504 3.378756 3.992320 6.555514 4.092998 2.168837 4.832216 1.096776 5.347279 4.586750 2.626746 2.133153 6.077595 7.017716 2.761189 6.519677 5.153156 6.506939 6.476379 2.650133 5.771138 1.758211 4.732540 0.000000 2.992756 5.310014 3.090628 8.769686 5.213716 8.640344 3.752328 3.409950 3.321300 8.295475 4.135412 2.150526 5.617980 1.097263 2.760526 4.240380 6.083729 2.163385 2.759365 7.604747 4.552387 8.750699 5.447220 9.722578 3.713329 2.480092 6.152251 1.753189 6.204156 0.000000 2.521264 4.308349 6.097421 5.974457 7.863797 4.715761 1.015645 3.655843 6.523848 4.959451 2.133478 3.366535 2.585178 4.157570 2.052813 3.296786 2.941408 5.542887 6.592830 4.115168 7.208983 5.178417 7.492650 6.473943 2.697959 4.106753 2.512018 3.876254 3.650652 4.452922 0.000000 4.307708 2.525149 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7.791814 5.124831 2.488360 6.549856 3.101523 5.368457 2.540655 6.457350 3.266423 6.123070 0.000000 4.499581 5.591616 4.226684 10.960862 4.060145 11.677697 5.236643 3.501303 3.455461 10.560595 5.546840 2.810408 7.016449 2.177917 4.138475 4.788371 8.061759 1.109842 2.158689 9.470877 4.173898 11.660246 5.537992 12.905672 5.660323 2.518692 7.210939 3.098854 7.350526 2.513284 6.113390 3.310925 8.084841 0.000000 4.696375 4.980104 7.542154 3.567769 9.566026 3.907573 2.855219 5.238387 8.380248 2.734409 2.881087 5.303819 2.208962 6.066453 4.157329 4.350833 1.109153 7.481856 8.468385 2.161857 8.869272 3.690620 8.863955 4.904795 3.113509 6.098320 2.559849 5.646797 3.119579 6.284217 2.196933 6.191913 1.786669 8.029183 0.000000 5.081874 4.387148 3.590266 10.115593 2.835264 11.187670 5.003866 2.818662 2.736330 9.861489 4.826752 2.835768 6.245492 2.200399 4.299371 3.845890 7.367550 1.106872 2.159024 8.717739 2.961580 11.064197 4.182093 12.289965 4.787813 3.074517 6.600176 2.572653 6.344150 3.110127 5.985583 2.474951 7.275048 1.781095 7.568520 0.000000 5.356514 6.951795 2.614274 11.183379 3.834838 12.474652 6.131286 5.131042 2.096856 11.048870 6.441856 4.268262 7.984724 2.806224 5.169502 6.098728 8.682927 2.199988 1.105272 10.197767 3.383812 12.230890 4.580417 13.276073 6.126979 4.445245 8.458664 3.106068 8.344513 2.612276 6.855580 5.224199 8.409081 2.565206 8.594823 3.089826 0.000000 6.421952 6.828467 3.363291 11.958190 2.532748 13.266161 6.915412 5.205254 2.071193 11.830401 6.960177 4.750911 8.462180 3.524986 6.009354 6.231193 9.386543 2.177915 1.103613 10.829993 2.675384 13.056666 4.157178 14.177319 6.715669 4.809070 8.896752 3.864304 8.631473 3.801929 7.785102 4.951451 9.145196 2.422784 9.467984 2.508853 1.793229 0.000000 7.318842 4.948067 9.045347 2.590101 10.367370 3.548500 5.087679 6.411135 9.735813 2.108545 4.209594 7.117281 2.775238 7.930683 6.449402 5.105463 2.186359 9.066463 10.076318 1.108070 9.796336 3.142740 9.497876 4.314143 4.357316 7.947083 3.130532 7.373570 2.543945 8.482353 4.881090 7.099286 2.537371 9.721332 3.087325 8.787989 10.479433 10.960754 0.000000 6.644943 5.405530 9.551914 3.342433 11.004667 2.359994 4.677691 6.408729 10.223461 2.066584 4.271276 6.908275 2.815341 7.936188 5.987554 5.289340 2.193948 9.182571 10.325905 1.104176 10.471390 2.552172 10.396551 4.047967 4.744704 7.580974 2.616844 7.576150 3.144587 8.345882 4.236215 7.168328 3.104791 9.675416 2.514668 9.035891 10.624021 11.230505 1.793921 0.000000 6.443431 7.129485 0.996974 10.066057 4.109126 12.094350 6.484669 6.010818 1.972743 10.290549 6.441172 5.465886 7.832492 3.974432 6.037952 6.435106 8.197973 3.975836 2.942716 9.661925 2.956989 11.576368 3.158868 12.394870 5.687477 6.128316 8.613057 3.382025 8.054249 3.983330 7.082841 6.305566 7.588055 4.865596 8.245217 4.431135 2.796886 3.694459 9.836964 10.345496 0.000000 7.815564 7.128070 8.987155 0.996281 11.265594 4.092832 5.975830 7.994587 10.078108 1.973066 5.528088 8.215755 4.689149 8.595117 7.254335 6.879984 3.231150 9.929556 10.597181 2.953448 10.378584 2.935490 9.874189 3.109986 5.170105 9.169901 5.352902 7.843503 4.913983 8.840790 5.450581 8.873566 2.750882 10.701697 3.431241 9.930143 10.733125 11.623391 3.290575 3.871483 9.521012 0.000000 8.766581 6.394636 3.858331 10.627402 2.574149 12.934387 7.938173 6.377704 3.389011 11.004668 7.135089 6.795463 8.214987 5.812444 7.840472 6.473221 8.955621 5.212950 4.648906 10.113443 2.134793 12.397711 1.099774 13.294873 6.437756 7.476893 9.021229 5.184055 7.864804 6.561628 8.776095 6.186009 8.339547 6.157418 9.496307 4.668478 5.465754 4.754647 9.825245 10.827836 4.243569 10.412885 0.000000 8.458890 7.176959 2.838930 10.614608 3.189336 13.036202 7.895632 6.792907 2.792610 11.046315 7.325097 6.850685 8.519319 5.594778 7.712708 6.967019 9.041709 5.172994 4.247903 10.316718 2.182191 12.431293 1.104943 13.231369 6.500229 7.570348 9.387714 4.887242 8.361269 6.082556 8.629749 6.805481 8.332155 6.153982 9.422437 5.001263 4.749492 4.526052 10.179895 11.088660 2.859231 10.237216 1.796895 0.000000 7.397682 5.497777 2.627922 9.072223 3.189969 11.410002 6.475068 5.400322 2.800524 9.446704 5.724444 5.682274 6.832824 4.683991 6.487255 5.363807 7.412762 4.539756 4.144547 8.642112 2.173496 10.837400 1.103478 11.702426 4.900264 6.527390 7.715823 3.835591 6.610848 5.375606 7.229435 5.487581 6.738702 5.619146 7.884181 4.195145 4.804792 4.663300 8.461357 9.400206 3.179682 8.780680 1.802692 1.778845 0.000000 10.061407 9.121827 11.970794 2.561584 14.008847 3.213747 8.235130 10.257277 12.983856 2.765318 7.822632 10.609827 6.582925 11.254916 9.566271 9.062618 5.253628 12.593324 13.420390 4.091601 13.219532 2.174970 12.729232 1.102937 7.756214 11.448212 6.855502 10.615101 6.697034 11.524108 7.600262 11.082645 5.282890 13.274234 5.414849 12.523536 13.595431 14.422047 4.269966 4.433210 12.550642 3.069146 13.169798 13.165779 11.631125 0.000000 10.079650 9.819595 12.800007 3.842059 14.912083 2.572727 8.499318 10.725584 13.794942 3.388634 8.351443 10.953082 7.101634 11.734062 9.760062 9.635640 5.800122 13.139862 14.062793 4.647624 14.154234 2.135278 13.821220 1.099714 8.466742 11.675035 7.135358 11.228180 7.413682 11.902371 7.730033 11.583379 6.095074 13.705027 5.680390 13.152856 14.164424 15.076969 5.112692 4.608847 13.387587 4.201837 14.328500 14.282155 12.741046 1.806726 0.000000 9.238335 9.296411 11.501849 2.879019 13.876901 3.157700 7.703990 10.043108 12.600881 2.816691 7.589950 10.147559 6.549062 10.732516 8.940258 8.992643 5.070093 12.167576 12.949297 4.273029 13.019611 2.179729 12.627995 1.105497 7.514008 10.953573 6.814406 10.139958 6.935917 10.837049 6.923039 10.957408 5.106792 12.802728 4.874332 12.253467 12.985370 13.997672 4.842651 4.588064 12.010461 2.853383 13.202649 12.990952 11.546481 1.779433 1.793784 0.000000 0.3907894 0.0743041 0.0698832 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= 275 275 275 275 275 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 14075 LenP2D= 42705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.77D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 268 268 268 268 268 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1215.98363992374 -1215.35201735986 0.631622563879 -1216.39877820449 -1.046760844631 -1216.60770010050 -0.208921896008 -1216.63625784638 -0.028557745886 -1216.65012222996 -0.013864383580 -1216.65270889464 -0.002586664680 -1216.65281507464 -0.000106179992 -1216.65282619789 -0.000011123250 -1216.65304405151 -0.000217853629 -1216.65303749020 0.000006561312 -1216.65304507894 -0.000007588734 -1216.65304518199 -0.000000103053 -1216.65304521589 -0.000000033899 -1216.65304521977 -0.000000003881 -1216.65304521999 -0.000000000221 -1216.65304522001 -0.000000000016 -1216.65304522 17 1.212911521772e+03 -7.131853211723e+03 2.559310893861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306686. IVT= 271510 IEndB= 271510 NGot= 4160749568 MDV= 3294511523 LenX= 3294511523 LenY= 3294428138 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18599731e+00 -1.71306825e+00 1.38028745e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 8 7 7 7 7 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 -0.002886032 0.030948979 0.041133821 -0.004690324 -0.008792206 -0.050327663 -0.026571385 -0.006554925 0.005542188 -0.014480041 -0.020749151 -0.003764359 0.035660223 0.019392959 -0.035269385 0.006538608 0.055469716 0.000422838 -0.000466364 0.007282583 0.008644464 -0.004146603 -0.001407565 -0.011878644 0.018328457 0.011211765 -0.016605034 -0.001949471 0.027747358 -0.007356717 -0.004066657 0.010972194 -0.006374196 -0.002428547 0.013676869 -0.007606422 -0.006608599 -0.011472498 -0.001312788 0.005829609 -0.004110974 0.005229463 -0.003951310 -0.025188854 -0.019386435 0.019473736 0.001528164 0.030203835 0.002655798 0.003029054 0.004642349 -0.002947395 0.002258007 0.001388850 0.015012652 0.014520670 -0.008141983 0.004217549 0.017526449 -0.008722040 -0.031925325 -0.028261361 0.016659144 -0.018370058 -0.043254430 0.009558397 -0.004812878 -0.001635796 0.003473532 -0.000999823 -0.005803094 -0.000446356 0.001742341 -0.013103760 -0.000030912 0.002857879 0.004060734 0.006511303 -0.000767192 0.006463535 -0.000657406 -0.003930634 -0.006582975 0.000066362 0.006887764 0.000849091 -0.005354893 -0.000398679 0.002266832 0.005842315 -0.005534262 0.001984061 0.004446916 0.002417584 -0.000125266 -0.006852843 0.005713159 -0.007113851 0.000167547 0.005612651 0.006442739 0.000407561 -0.003808929 0.002118336 0.007006081 -0.000005193 -0.002130768 -0.005459999 0.000632074 0.001082185 0.006886907 0.004790875 -0.003374890 -0.003124515 -0.000302224 -0.003302290 -0.004785533 -0.003845639 0.004941581 -0.000368655 0.003724448 -0.012203387 0.025967903 0.017613599 -0.021036762 0.009536186 0.002772476 -0.000183300 -0.003515076 -0.003046724 -0.005944154 0.006731609 -0.007412771 -0.001228420 0.004031782 -0.002680512 -0.007528909 -0.002230350 -0.000469268 0.004162960 0.001696562 0.001021357 -0.008847236 0.003374288 0.055469716 0.013450888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1216.68950701463 -1216.68953258448 -0.000025569848 -1216.68972360516 -0.000191020684 -1216.68971266199 0.000010943170 -1216.68972486242 -0.000012200430 -1216.68972531175 -0.000000449332 -1216.68972535108 -0.000000039329 -1216.68972535786 -0.000000006774 -1216.68972535852 -0.000000000666 -1216.68972535863 -0.000000000106 -1216.68972535856 0.000000000067 -1216.68972536 11 1.211124370307e+03 -6.960153614599e+03 2.474898753247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306686. IVT= 271510 IEndB= 271510 NGot= 4160749568 MDV= 3294511523 LenX= 3294511523 LenY= 3294428138 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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105.850573 105.850743 105.846270 105.845380 105.844242 105.842687 1.211124370307D+03 PT16940.800S Wed May 3 07:44:32 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O N N N N 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 -0.226600 -0.229382 -0.363072 -0.357512 -0.236666 -0.243051 -0.365306 -0.367610 -0.077399 -0.083481 -0.137240 -0.226970 -0.470599 -0.360069 0.113496 0.156876 -0.397726 -0.380317 -0.434338 -0.384627 0.217534 0.205828 -0.757686 -0.764798 0.259387 0.267399 0.234630 0.230514 0.254457 0.235731 0.331626 0.327469 0.192496 0.210749 0.231172 0.257651 0.217728 0.263709 0.249484 0.250867 0.359196 0.356513 0.258709 0.218637 0.241026 0.252425 0.254633 0.214507 0.00000 -18.74315 -14.08366 -14.07981 -14.04372 -14.04333 -10.01675 -10.01528 -10.01306 -10.01029 -9.97306 -9.96924 -9.95217 -9.94478 -9.92032 -9.91638 -9.91500 -9.91364 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O N N N N 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 -0.260057 -0.261992 -0.398591 -0.396788 -0.266349 -0.266268 -0.364935 -0.361050 -0.091072 -0.104511 -0.130014 -0.169262 -0.421008 -0.366805 0.106749 0.145012 -0.372134 -0.373925 -0.400194 -0.347877 0.250575 0.240118 -0.752111 -0.762540 0.246793 0.247252 0.229883 0.241314 0.251472 0.230434 0.326178 0.330648 0.199900 0.204857 0.196297 0.241514 0.215844 0.260687 0.237159 0.262115 0.365786 0.363998 0.253695 0.226944 0.252972 0.258519 0.252739 0.228027 0.00000 6.72639047e-01 -1.96250724e+00 1.94910899e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7097 -4.9882 4.9541 7.2352 -155.1272 -141.9884 -154.9684 16.7184 8.9659 -20.1391 -4.4325 8.7062 -4.2737 16.7184 8.9659 -20.1391 34.6404 -37.8347 32.3106 67.9640 -93.3819 179.0788 -17.8331 -30.4321 -12.8604 -27.8381 -17264.6900 -2247.6307 -1312.9763 1474.3240 274.9215 240.8357 -246.7474 30.8410 -206.2145 -2984.0082 -2713.8210 -597.5058 -351.2907 -30.2319 110.0290 0 -1216.6897254 5.876E-9 4.173E-6 -3.2954572,6.4728758,-3.1774187,12.4297167,6.6659096,-14.972936 C01 [X(C14H24N4O6)] 0.672639 -1.9625072 1.949109 @ -0.000002596 0.000001412 -0.000002067 0.000003021 -0.000003839 -0.000000951 0.000005218 0.000000936 0.000005412 -0.000004698 -0.000007229 -0.000003017 0.000009407 0.000002035 -0.000006290 -0.000003851 0.000007752 -0.000008221 0.000000307 -0.000009887 0.000009065 0.000000880 0.000009904 -0.000010916 -0.000004592 -0.000002688 -0.000008798 0.000006346 0.000012055 -0.000004270 -0.000002807 0.000005729 -0.000004355 0.000001592 0.000002061 0.000006228 -0.000000138 -0.000001073 0.000001153 -0.000002276 -0.000002756 0.000004765 0.000001141 0.000004798 0.000001793 0.000001187 -0.000003497 0.000004622 0.000002521 0.000002737 -0.000001739 -0.000000982 0.000001670 0.000003553 0.000002123 0.000000018 0.000002060 -0.000008978 -0.000004386 0.000003766 -0.000007770 0.000004425 0.000017540 0.000009508 -0.000014111 0.000002508 -0.000005452 -0.000001187 -0.000002390 0.000000975 0.000001671 0.000002093 -0.000001584 -0.000000814 -0.000000117 -0.000000013 -0.000002251 0.000000350 -0.000000360 0.000000318 -0.000001875 -0.000002186 -0.000001118 -0.000000418 0.000000744 -0.000002527 0.000000074 0.000000375 0.000000301 -0.000000030 -0.000002327 -0.000001254 -0.000000698 0.000001060 0.000000562 -0.000000443 0.000000245 -0.000000803 0.000000445 0.000000852 -0.000000041 0.000000606 0.000000341 0.000000498 0.000001386 0.000002102 0.000000051 -0.000000517 -0.000000920 -0.000001307 0.000001579 0.000001180 0.000001933 0.000002652 0.000001959 0.000002931 -0.000006820 0.000000265 0.000001290 -0.000000920 -0.000003753 -0.000001852 0.000001652 0.000000291 0.000003156 -0.000000387 0.000001936 0.000000920 0.000000851 0.000002564 -0.000002650 0.000001578 0.000000900 -0.000000407 0.000002098 -0.000002390 -0.000000821 -0.000004745 -0.000000743 0.000001120 -0.000003313 -0.000000627 -0.000003789 -0.000004530 320.1729999999998 AuxInfo=1/0/N:23,24,18,17,14,13,19,20,21,22,12,11,15,16,8,7,9,10,5,6,1,2,3,4/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)/CRV:9.3,10.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:48O1O1OOO1O1NNNNCCCCC3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4;s7;s8;s11;s12;s1s7s12;s2s8s11;s13;s14;s9s18;s10s17;s5s9;s6s10;s21;s22;s11;s12;s13;s14;s13;s14;s7;s8;s17;s18;s17;s18;s19;s19;s20;s20;s3;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000029337 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C14H24N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.1729999999998 0 1 AuxInfo=1/0/N:23,24,18,17,14,13,19,20,21,22,12,11,15,16,8,7,9,10,5,6,1,2,3,4/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)/CRV:9.3,10.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:48O1O1OOO1O1NNNNCCCCC3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4;s7;s8;s11;s12;s1s7s12;s2s8s11;s13;s14;s9s18;s10s17;s5s9;s6s10;s21;s22;s11;s12;s13;s14;s13;s14;s7;s8;s17;s18;s17;s18;s19;s19;s20;s20;s3;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14990.inp" -scrdir="/scratch/" chk=000029337-Freq.chk nprocshared=8 mem=31GB #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 000029337 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 2 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 (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| 0.000154 0.000044 0.082256 0.024893 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.792654e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2057.4407008693 288 672 288 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1729999999998 AuxInfo=1/0/N:23,24,18,17,14,13,19,20,21,22,12,11,15,16,8,7,9,10,5,6,1,2,3,4/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)/CRV:9.3,10.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:48O1O1OOO1O1NNNNCCCCC3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4;s7;s8;s11;s12;s1s7s12;s2s8s11;s13;s14;s9s18;s10s17;s5s9;s6s10;s21;s22;s11;s12;s13;s14;s13;s14;s7;s8;s17;s18;s17;s18;s19;s19;s20;s20;s3;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.470030 0.000000 5.818908 6.141430 0.000000 8.155824 6.933733 9.463679 0.000000 7.657536 6.114205 3.598719 11.480586 0.000000 8.110439 7.753678 11.392491 3.606571 13.188312 0.000000 2.325140 3.661245 5.684165 6.170756 7.370329 6.486104 0.000000 3.655234 2.320941 5.054043 8.036598 5.334911 8.581991 2.751279 0.000000 6.221818 6.137850 1.464369 10.462755 2.304801 12.209853 6.213617 4.928139 0.000000 7.427224 6.550688 9.622661 1.464775 11.544803 2.313318 5.500928 7.520935 10.533174 0.000000 3.704324 2.455880 5.554581 5.585178 6.890754 6.380349 1.477808 2.481525 6.038752 5.095169 0.000000 2.441022 3.702823 4.616148 8.412308 5.539383 8.874807 2.476386 1.478804 4.610764 7.865010 2.942571 0.000000 4.787317 2.868122 6.963443 4.521838 8.206185 5.054361 2.492649 3.725745 7.493424 3.867992 1.545374 4.358821 0.000000 3.137901 4.518970 3.179700 8.918334 4.534555 9.859737 3.426724 2.534154 3.193787 8.588529 3.761098 1.558365 5.300363 0.000000 1.267203 4.217640 5.275487 7.510101 6.869708 7.728702 1.377954 2.501749 5.632946 6.849605 2.548735 1.536621 3.781513 2.532875 0.000000 4.217780 1.267108 5.462716 6.833627 5.959472 7.547387 2.504484 1.378138 5.571305 6.367686 1.545493 2.549900 2.540656 3.472993 2.958626 0.000000 5.269494 4.311150 7.438689 3.163664 9.196838 4.037993 3.119441 5.027915 8.216516 2.514573 2.583052 5.382123 1.544969 6.132386 4.494949 3.923630 0.000000 4.468749 5.023840 3.235045 10.206689 3.383703 11.216239 4.819930 3.126348 2.542161 9.923979 4.943095 2.578600 6.449218 1.543216 3.908506 4.241982 7.436000 0.000000 5.536818 6.221697 2.483038 10.965626 2.825854 12.305734 5.976196 4.550599 1.478742 10.844569 6.067031 3.974038 7.590745 2.589587 5.111708 5.507342 8.425476 1.546816 0.000000 6.625060 5.174694 8.899824 2.452659 10.491293 2.866841 4.522109 6.263596 9.656365 1.473893 3.938030 6.764772 2.542744 7.613922 5.892286 5.066226 1.542268 8.868476 9.897319 0.000000 7.185229 5.972652 2.446601 10.670005 1.268053 12.567377 6.833586 5.200339 1.403097 10.819108 6.372697 5.268883 7.712343 4.083098 6.416919 5.692631 8.535303 3.269944 2.522598 9.874574 0.000000 8.231366 7.695325 10.920383 2.448807 12.867295 1.266855 6.482946 8.610028 11.831491 1.406420 6.248014 8.904180 4.967886 9.725201 7.786637 7.504300 3.707995 11.093900 12.067235 2.532816 12.161368 0.000000 7.939279 6.196354 2.776818 10.169516 2.466526 12.440561 7.245088 5.906987 2.487139 10.515595 6.579797 6.127124 7.761735 5.009138 7.089207 6.068468 8.423408 4.535746 3.871056 9.675610 1.519672 11.900818 0.000000 9.433719 9.019000 11.815059 2.765654 13.951463 2.464070 7.756274 9.951104 12.829689 2.484797 7.526794 10.193396 6.319829 10.895211 9.046102 8.834518 4.949766 12.288217 13.159610 3.864745 13.166532 1.520182 12.788221 0.000000 4.153669 2.879533 4.838890 5.345821 6.496922 6.756891 2.129737 3.004146 5.500734 5.142529 1.114899 3.345848 2.162549 3.701223 3.059446 2.137971 2.737439 4.881156 5.768907 4.164438 5.817388 6.417157 5.834370 7.550640 0.000000 2.594520 4.392290 5.335869 9.342818 5.896700 9.497700 3.258698 2.103008 5.124734 8.690961 3.879349 1.106706 5.172188 2.172549 2.118970 3.346954 6.247238 2.745840 4.203396 7.563642 5.808717 9.644332 6.844742 10.976354 4.409558 0.000000 4.759617 3.166927 7.726062 5.099422 8.780646 4.834949 2.693096 3.866096 8.147648 4.172807 2.173033 4.494241 1.107352 5.681345 3.857484 2.855006 2.192032 6.797583 8.072311 2.797660 8.397060 5.029290 8.586514 6.489854 3.077239 5.113263 0.000000 3.610434 4.272787 2.504385 8.198395 4.395272 9.501146 3.337529 2.769791 2.889282 8.022247 3.390406 2.192027 4.917227 1.105453 2.849141 3.300855 5.617845 2.188338 2.835002 7.115050 3.697151 9.235977 4.329344 10.330378 3.024836 3.088267 5.497448 0.000000 5.706170 2.432486 7.154870 4.602287 8.051335 5.465859 3.410397 3.965851 7.600616 4.152211 2.143933 4.885958 1.105024 5.747220 4.599092 2.615190 2.188546 6.719946 7.825688 2.772003 7.617440 5.303684 7.546479 6.604818 2.518696 5.714671 1.776695 5.287641 0.000000 2.768844 5.493007 3.399289 9.255631 5.258324 10.097355 3.705503 3.450604 3.596854 8.897853 4.373414 2.162974 5.880209 1.107118 2.629191 4.360602 6.529225 2.182608 2.843341 8.042726 4.729144 9.971380 5.663207 11.089694 4.303423 2.520566 6.224937 1.781149 6.469602 0.000000 2.515700 4.478802 6.357264 5.696016 8.314243 5.777086 1.024452 3.764009 7.025191 4.924860 2.153539 3.398995 2.648329 4.267093 2.042397 3.417706 2.795142 5.725743 6.809426 4.129158 7.708942 5.793770 8.047331 7.029637 2.681390 4.079379 2.767340 4.142039 3.710660 4.359173 0.000000 4.476211 2.500595 5.345427 8.864212 4.921061 9.397672 3.765001 1.024470 4.940293 8.367926 3.402055 2.159671 4.517535 2.982827 3.418458 2.037108 5.905395 3.057816 4.495546 7.055055 5.027262 9.455809 5.848038 10.816515 3.874346 2.414769 4.594040 3.328313 4.583080 3.964434 4.769452 0.000000 5.602023 4.499610 6.882526 2.876464 8.829657 4.726294 3.485777 5.250426 7.775057 2.770560 2.798267 5.574928 2.178421 6.056636 4.795788 4.139337 1.109340 7.339072 8.159400 2.181207 8.062464 4.123612 7.791814 5.124831 2.488361 6.549857 3.101523 5.368457 2.540655 6.457351 3.266423 6.123070 0.000000 4.499582 5.591616 4.226684 10.960862 4.060145 11.677697 5.236643 3.501303 3.455461 10.560595 5.546840 2.810408 7.016449 2.177918 4.138476 4.788371 8.061760 1.109842 2.158689 9.470877 4.173897 11.660246 5.537991 12.905673 5.660323 2.518692 7.210939 3.098854 7.350526 2.513284 6.113391 3.310924 8.084842 0.000000 4.696376 4.980104 7.542154 3.567769 9.566026 3.907573 2.855219 5.238387 8.380249 2.734409 2.881087 5.303819 2.208962 6.066453 4.157329 4.350833 1.109154 7.481856 8.468385 2.161858 8.869272 3.690620 8.863955 4.904795 3.113509 6.098321 2.559848 5.646796 3.119580 6.284217 2.196933 6.191913 1.786670 8.029183 0.000000 5.081874 4.387148 3.590266 10.115593 2.835264 11.187670 5.003866 2.818662 2.736329 9.861489 4.826751 2.835768 6.245492 2.200399 4.299372 3.845890 7.367550 1.106871 2.159024 8.717739 2.961580 11.064196 4.182092 12.289965 4.787812 3.074518 6.600176 2.572652 6.344150 3.110127 5.985583 2.474951 7.275048 1.781095 7.568519 0.000000 5.356514 6.951795 2.614274 11.183380 3.834838 12.474652 6.131286 5.131042 2.096856 11.048871 6.441856 4.268263 7.984724 2.806225 5.169503 6.098728 8.682928 2.199988 1.105271 10.197767 3.383811 12.230890 4.580417 13.276073 6.126980 4.445246 8.458664 3.106068 8.344513 2.612276 6.855581 5.224199 8.409082 2.565206 8.594823 3.089826 0.000000 6.421951 6.828467 3.363291 11.958190 2.532749 13.266161 6.915411 5.205255 2.071193 11.830401 6.960177 4.750911 8.462180 3.524987 6.009354 6.231193 9.386544 2.177916 1.103613 10.829993 2.675383 13.056666 4.157178 14.177319 6.715669 4.809070 8.896752 3.864304 8.631473 3.801929 7.785103 4.951450 9.145196 2.422784 9.467984 2.508852 1.793229 0.000000 7.318842 4.948067 9.045347 2.590101 10.367370 3.548500 5.087679 6.411135 9.735814 2.108546 4.209594 7.117281 2.775238 7.930683 6.449402 5.105463 2.186359 9.066463 10.076318 1.108070 9.796336 3.142741 9.497876 4.314143 4.357316 7.947083 3.130532 7.373570 2.543945 8.482354 4.881090 7.099286 2.537371 9.721332 3.087326 8.787989 10.479433 10.960753 0.000000 6.644943 5.405531 9.551915 3.342433 11.004667 2.359993 4.677692 6.408729 10.223462 2.066584 4.271276 6.908275 2.815341 7.936188 5.987554 5.289340 2.193948 9.182571 10.325906 1.104176 10.471390 2.552172 10.396552 4.047968 4.744704 7.580974 2.616844 7.576150 3.144587 8.345883 4.236215 7.168328 3.104792 9.675417 2.514668 9.035892 10.624022 11.230505 1.793922 0.000000 6.443431 7.129484 0.996974 10.066057 4.109126 12.094350 6.484668 6.010818 1.972743 10.290548 6.441171 5.465885 7.832491 3.974431 6.037952 6.435105 8.197974 3.975836 2.942715 9.661925 2.956989 11.576367 3.158868 12.394870 5.687477 6.128316 8.613056 3.382024 8.054248 3.983330 7.082841 6.305565 7.588055 4.865596 8.245217 4.431134 2.796886 3.694459 9.836964 10.345496 0.000000 7.815564 7.128070 8.987155 0.996282 11.265593 4.092833 5.975829 7.994586 10.078108 1.973065 5.528087 8.215755 4.689149 8.595116 7.254335 6.879984 3.231150 9.929556 10.597181 2.953449 10.378583 2.935490 9.874188 3.109987 5.170104 9.169901 5.352902 7.843502 4.913982 8.840790 5.450580 8.873566 2.750881 10.701697 3.431241 9.930142 10.733125 11.623390 3.290576 3.871484 9.521012 0.000000 8.766581 6.394636 3.858332 10.627403 2.574149 12.934388 7.938173 6.377705 3.389011 11.004668 7.135090 6.795463 8.214988 5.812444 7.840473 6.473221 8.955622 5.212950 4.648907 10.113443 2.134794 12.397711 1.099775 13.294874 6.437756 7.476894 9.021229 5.184055 7.864804 6.561628 8.776096 6.186009 8.339547 6.157417 9.496308 4.668477 5.465753 4.754647 9.825245 10.827837 4.243569 10.412885 0.000000 8.458891 7.176959 2.838931 10.614608 3.189337 13.036202 7.895632 6.792907 2.792610 11.046315 7.325097 6.850686 8.519319 5.594779 7.712709 6.967019 9.041710 5.172995 4.247904 10.316719 2.182191 12.431293 1.104943 13.231369 6.500229 7.570349 9.387714 4.887242 8.361269 6.082556 8.629750 6.805481 8.332156 6.153982 9.422437 5.001263 4.749492 4.526052 10.179895 11.088660 2.859231 10.237216 1.796896 0.000000 7.397682 5.497776 2.627922 9.072223 3.189969 11.410001 6.475067 5.400322 2.800524 9.446703 5.724443 5.682273 6.832824 4.683990 6.487254 5.363807 7.412762 4.539756 4.144547 8.642112 2.173496 10.837400 1.103479 11.702425 4.900264 6.527390 7.715822 3.835590 6.610847 5.375606 7.229435 5.487580 6.738702 5.619146 7.884180 4.195145 4.804792 4.663300 8.461357 9.400206 3.179682 8.780679 1.802693 1.778846 0.000000 10.061407 9.121827 11.970794 2.561583 14.008846 3.213748 8.235130 10.257277 12.983856 2.765317 7.822632 10.609826 6.582924 11.254916 9.566270 9.062618 5.253628 12.593323 13.420390 4.091601 13.219532 2.174970 12.729232 1.102937 7.756213 11.448212 6.855502 10.615101 6.697034 11.524108 7.600262 11.082644 5.282889 13.274234 5.414848 12.523536 13.595431 14.422046 4.269966 4.433210 12.550642 3.069146 13.169798 13.165779 11.631124 0.000000 10.079650 9.819595 12.800007 3.842059 14.912082 2.572728 8.499318 10.725584 13.794942 3.388634 8.351442 10.953081 7.101633 11.734062 9.760062 9.635639 5.800122 13.139861 14.062793 4.647623 14.154234 2.135277 13.821220 1.099714 8.466742 11.675034 7.135357 11.228179 7.413681 11.902371 7.730033 11.583379 6.095074 13.705027 5.680389 13.152856 14.164424 15.076968 5.112692 4.608846 13.387586 4.201837 14.328500 14.282155 12.741045 1.806727 0.000000 9.238336 9.296412 11.501849 2.879019 13.876902 3.157701 7.703990 10.043109 12.600882 2.816691 7.589950 10.147560 6.549062 10.732516 8.940258 8.992644 5.070093 12.167577 12.949297 4.273029 13.019611 2.179729 12.627995 1.105497 7.514008 10.953574 6.814406 10.139958 6.935918 10.837049 6.923039 10.957409 5.106792 12.802729 4.874332 12.253467 12.985371 13.997672 4.842652 4.588064 12.010462 2.853384 13.202649 12.990952 11.546481 1.779433 1.793784 0.000000 C14H24N4O6 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 0 320.1729999999998 AuxInfo=1/0/N:23,24,18,17,14,13,19,20,21,22,12,11,15,16,8,7,9,10,5,6,1,2,3,4/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)/CRV:9.3,10.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:48O1O1OOO1O1NNNNCCCCC3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4;s7;s8;s11;s12;s1s7s12;s2s8s11;s13;s14;s9s18;s10s17;s5s9;s6s10;s21;s22;s11;s12;s13;s14;s13;s14;s7;s8;s17;s18;s17;s18;s19;s19;s20;s20;s3;s4;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3907893 0.0743041 0.0698832 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= 18528 NPrTT= 94104 LenC2= 14075 LenP2D= 42705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.77D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 268 268 268 268 268 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1216.03007425485 -1215.09185165073 0.938222604122 -1216.10180273697 -1.009951086236 -1216.62526655575 -0.523463818783 -1216.63935033252 -0.014083776773 -1216.68373437329 -0.044384040772 -1216.68918267457 -0.005448301280 -1216.68955100163 -0.000368327056 -1216.68963030010 -0.000079298472 -1216.68964217436 -0.000011874258 -1216.68964753715 -0.000005362787 -1216.68968683054 -0.000039293394 -1216.68968723699 -0.000000406450 -1216.68968701894 0.000000218050 -1216.68968739472 -0.000000375777 -1216.68968741467 -0.000000019949 -1216.68968741512 -0.000000000456 -1216.68968741522 -0.000000000096 -1216.68968741521 0.000000000006 -1216.68968742 19 1.211124573038e+03 -6.960153679737e+03 2.474898718414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878307166. IVT= 271990 IEndB= 271990 NGot= 4160749568 MDV= 3294511043 LenX= 3294511043 LenY= 3294427658 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= 41616 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049414. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 2.45D+02 6.05D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.50D+02 2.01D+00. 144 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 3.44D-01 5.11D-02. 144 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.82D-04 1.09D-03. 89 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.75D-08 1.55D-05. 5 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.77D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 6.15D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 672 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.671 -9.657 187.388 7.379 9.057 177.294 323.209 -13.950 345.208 13.118 27.531 347.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3427.400S Wed May 3 07:51:55 2017 -18.83115 -18.82570 -18.74623 -18.74523 -18.74338 -18.74315 -14.08367 -14.07981 -14.04372 -14.04334 -10.01675 -10.01530 -10.01305 -10.01028 -9.97306 -9.96924 -9.95217 -9.94477 -9.92032 -9.91638 -9.91500 -9.91365 -9.90731 -9.90414 -1.01382 -1.00911 -0.96555 -0.95521 -0.95054 -0.94717 -0.87738 -0.85149 -0.81299 -0.80890 -0.74481 -0.73756 -0.70610 -0.69711 -0.67187 -0.66513 -0.62171 -0.61908 -0.58330 -0.56716 -0.55489 -0.53969 -0.53932 -0.50957 -0.49474 -0.48263 -0.47558 -0.47293 -0.45893 -0.44262 -0.43697 -0.43521 -0.42811 -0.42331 -0.41694 -0.40959 -0.39035 -0.38916 -0.38719 -0.38103 -0.37680 -0.36935 -0.36763 -0.36330 -0.36221 -0.35628 -0.35327 -0.34915 -0.34771 -0.34554 -0.33665 -0.32924 -0.32189 -0.31880 -0.31731 -0.31312 -0.30982 -0.30481 -0.28347 -0.28003 -0.23720 -0.23278 -0.22339 -0.21969 -0.21501 -0.21199 -0.20936 -0.20928 -0.04496 -0.04001 -0.03927 -0.03719 -0.01504 -0.01222 0.03303 0.03681 0.03831 0.05142 0.07164 0.07929 0.08119 0.08970 0.09309 0.09814 0.10486 0.11006 0.11233 0.11501 0.11592 0.12214 0.12606 0.13671 0.14193 0.14419 0.14758 0.14972 0.15336 0.16289 0.16489 0.16777 0.17071 0.17186 0.17863 0.18071 0.18167 0.18760 0.19545 0.19886 0.20359 0.21240 0.21387 0.21670 0.22740 0.23675 0.24292 0.24795 0.24979 0.25415 0.25675 0.26111 0.26868 0.27053 0.27559 0.27739 0.28468 0.28833 0.29041 0.30753 0.30821 0.31757 0.32677 0.33349 0.33852 0.34879 0.35322 0.36019 0.37057 0.37729 0.37986 0.38567 0.39723 0.40060 0.40524 0.41450 0.42460 0.42973 0.43379 0.44057 0.45225 0.45854 0.47019 0.47798 0.48490 0.48906 0.49367 0.50014 0.50357 0.52954 0.53306 0.55826 0.56060 0.56604 0.57563 0.58702 0.58996 0.60791 0.61949 0.63889 0.64800 0.65253 0.66416 0.68174 0.69865 0.70711 0.73446 0.74406 0.76034 0.76437 0.76810 0.77369 0.78186 0.79286 0.80092 0.80333 0.80596 0.81594 0.82591 0.83029 0.83391 0.84016 0.84846 0.84913 0.86303 0.86625 0.87195 0.89064 0.89360 0.89977 0.90878 0.92350 0.94983 0.96304 0.97658 0.98361 1.00487 1.00614 1.01286 1.02662 1.04012 1.06250 1.06632 1.07366 1.07960 1.08843 1.09343 1.10646 1.12405 1.13383 1.14255 1.16425 1.17493 1.18091 1.19535 1.23935 1.26510 1.27695 1.29469 1.30045 1.37537 1.39321 1.41252 1.42734 1.47808 1.53976 1.61861 1.62287 1.64777 1.67451 1.68710 1.71320 22.37867 22.38459 22.40445 22.43627 22.51604 22.52874 22.57290 22.58014 22.60725 22.60860 22.63087 22.63178 22.65718 22.66429 31.42200 31.43628 31.44240 31.50650 41.42436 41.42783 41.53465 41.54287 41.55111 41.56351 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O N N N N 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 -0.260017 -0.261976 -0.398585 -0.396796 -0.266373 -0.266302 -0.364908 -0.361036 -0.090957 -0.104487 -0.129722 -0.169347 -0.421082 -0.366869 0.106674 0.144930 -0.372179 -0.373807 -0.400265 -0.347837 0.250476 0.240141 -0.752056 -0.762526 0.246707 0.247292 0.229891 0.241323 0.251475 0.230432 0.326166 0.330649 0.199909 0.204818 0.196295 0.241482 0.215907 0.260685 0.237152 0.262116 0.365767 0.363995 0.253688 0.226927 0.252965 0.258524 0.252733 0.228009 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N N N N C C C C C C C C C C C C C C -0.260017 -0.261976 -0.032817 -0.032802 -0.266373 -0.266302 -0.038742 -0.030387 -0.090957 -0.104487 0.116985 0.077945 0.060284 0.104886 0.106674 0.144930 0.024025 0.072493 0.076327 0.151430 0.250476 0.240141 -0.018476 -0.023260 0.00000 8.04958175e-01 1.58113260e+00 -2.22593968e+00 2.33670752e+02 -9.65686133e+00 1.87387507e+02 7.37882481e+00 9.05663182e+00 1.77293550e+02 -12.6589 -3.8669 0.0002 0.0002 0.0006 3.3913 6.5728 10.2158 13.8292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.9901 7.8939 13.6842 19.2716 26.7747 42.8263 57.5996 67.1945 72.2056 96.9432 103.1011 107.6111 111.4202 114.3500 118.6375 141.0435 147.9261 157.6454 167.2118 179.7546 236.3111 256.3489 259.7133 280.2039 288.7155 304.7216 306.2150 359.1191 365.1068 371.7203 385.7182 393.1888 416.8942 444.4546 461.3807 483.6009 508.9418 521.4019 547.2589 550.1546 559.9773 564.4752 587.1312 600.1735 618.6543 672.7055 678.1595 710.5600 724.8306 735.6037 748.2906 777.3448 809.5546 835.0382 848.4006 885.8873 937.4506 939.2747 957.4839 972.9989 981.1039 998.7110 1024.8520 1031.0970 1032.5179 1048.1638 1061.4721 1073.3365 1081.0674 1103.1231 1108.2320 1112.6495 1117.7784 1151.4302 1182.6539 1195.2102 1226.7596 1236.1571 1260.9481 1269.4107 1276.2236 1287.4768 1292.2356 1295.0722 1296.1076 1301.6823 1313.6776 1322.3947 1347.5113 1348.2489 1359.5914 1362.2729 1362.8217 1373.1681 1378.1720 1379.4320 1380.4793 1390.5875 1413.1062 1431.5327 1438.4972 1445.8164 1447.0602 1448.9599 1456.7242 1458.4387 1459.3089 1462.8205 1471.8732 1478.5949 1597.1093 1602.3600 1630.1127 1633.4786 2914.1085 2963.0862 2972.6564 2988.0888 2997.4216 2999.8045 3000.0746 3000.7792 3014.4230 3016.0300 3018.2878 3035.5052 3068.0951 3069.6903 3078.3557 3086.1892 3088.4010 3088.6849 3137.2888 3138.4501 3469.5340 3484.0182 3508.5202 3515.1015 5.3384 5.9127 6.6424 6.6858 5.2457 5.3875 5.5143 4.4997 3.8767 1.1329 3.5195 4.5336 1.2604 2.4575 3.7471 2.6784 2.2719 4.9793 5.1748 5.2604 5.5344 4.4236 4.3358 2.6410 1.7451 1.8299 1.3174 2.6930 4.9909 2.0827 2.7041 3.7534 3.4674 10.6888 4.2217 4.0512 2.9931 3.6525 5.5494 5.8811 3.1256 3.1383 2.9688 1.9737 1.7158 3.1384 2.0925 2.6665 3.3541 2.2297 1.6304 2.5238 1.8956 2.2909 1.8012 3.5046 2.9443 3.0135 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