Gaussian 09 GINC-KIMIK2105 CBGUSER 000000200 EM64L-G09RevD.01 15-Apr-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 323.09206099999983 0 1 AuxInfo=1/0/N:18,20,17,21,15,14,19,22,16,12,13,11,10,4,3,9,6,7,8,5,2,1/E:(17,18)/CRV:2.3,4.3,7.3,8.3,12.2,16.1,19.1,22.4/rA:37P4OOOOOOO1O1NN2NNCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s3;s4s14;s2s10s14;s2s15;s5s17;s10s12;s10s11;s11s19;s9s13s21;s14;s15;s16;s17;s18;s18;s3;s4;s20;s12;s12;s6;s7;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21696.inp" -scrdir="/scratch/" chk=000000200.chk nprocshared=8 mem=21GB #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 000000200 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 31 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 3 4 4 5 6 7 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 5 6 7 8 16 17 14 29 15 30 18 34 35 22 16 19 20 20 21 19 32 33 22 36 37 15 16 23 17 24 25 18 26 27 28 21 31 22 1.6185 1.6172 1.6171 1.5008 1.4408 1.438 1.417 0.9723 1.415 0.9723 1.4183 0.981 0.9808 1.25 1.4615 1.3681 1.3688 1.3145 1.3725 1.349 1.0145 1.0154 1.3971 1.0152 1.0145 1.5138 1.5245 1.097 1.5205 1.0961 1.0953 1.5182 1.0978 1.0954 1.0955 1.3751 1.0816 1.4324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 16 14 15 1 1 1 16 16 19 20 19 19 32 22 22 36 3 3 3 15 15 16 4 4 4 14 14 17 2 2 2 10 10 14 2 2 2 15 15 18 5 5 5 17 17 27 10 10 12 10 10 11 11 11 19 9 9 13 1 1 1 1 1 1 2 3 4 5 6 7 10 10 10 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 7 8 7 8 8 17 29 30 18 34 35 19 20 20 21 32 33 33 36 37 37 15 16 23 16 23 23 14 17 24 17 24 24 10 14 25 14 25 25 15 18 26 18 26 26 17 27 28 27 28 28 12 21 21 11 31 31 19 22 22 13 21 21 103.7412 102.8703 115.0006 103.3013 115.3102 114.9795 108.3705 107.4632 108.4556 118.4432 118.925 118.9463 127.3193 125.4234 107.2573 104.7589 123.4693 121.5044 115.0182 122.0493 120.9255 117.0251 111.8782 111.8133 107.8489 101.7806 111.0297 112.4961 111.0274 111.9713 108.5777 101.5497 111.0091 112.6174 109.2636 107.1497 106.6034 113.6842 107.7452 112.1427 106.0746 109.4792 108.2228 113.379 110.4122 109.1194 108.8421 108.8616 111.7714 110.2218 110.3776 106.7413 121.9541 104.9302 133.1156 111.8966 122.8783 125.2237 111.1569 122.2627 126.5804 118.7793 123.4869 117.7243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 5 7 8 5 6 8 17 17 17 16 16 16 29 29 29 30 30 30 1 1 1 19 19 19 20 20 20 16 16 20 20 16 16 19 19 21 21 20 20 32 32 33 33 36 36 37 37 3 3 3 16 16 16 23 23 23 3 3 3 15 15 15 23 23 23 4 4 4 14 14 14 24 24 24 2 2 2 15 15 15 26 26 26 10 10 12 12 11 11 19 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 5 5 5 6 6 6 7 7 7 16 16 16 17 17 17 14 14 14 15 15 15 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 19 19 19 19 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 18 18 18 34 34 34 35 35 35 10 14 25 15 18 26 15 16 23 14 17 24 17 27 28 2 14 25 2 14 25 12 21 12 21 11 31 11 31 10 31 19 22 10 21 10 21 9 21 9 21 4 17 24 4 17 24 4 17 24 2 10 25 2 10 25 2 10 25 2 18 26 2 18 26 2 18 26 5 27 28 5 27 28 5 27 28 11 22 11 22 9 13 9 13 53.1476 -54.2396 179.9923 175.4693 -77.4667 48.8194 -173.8126 78.4659 -48.0308 129.9548 6.3703 -113.8701 18.1534 140.8337 -100.336 -175.5931 -62.1588 62.0249 -57.8881 54.8419 179.808 150.0036 -89.8287 27.831 146.6005 -93.7704 31.155 -33.4008 86.2283 -148.8462 -0.0011 179.9937 -180.0 -0.0052 179.9972 -0.4125 -0.0039 179.5864 0.0112 -179.5676 -0.0147 179.9972 1.2679 -178.7251 -179.8177 0.1893 179.3848 0.4665 -0.5626 -179.481 -83.8689 156.9432 37.0121 156.6072 37.4193 -82.5117 36.6783 -82.5096 157.5593 -147.612 91.5654 -30.9693 -28.0423 -148.8649 88.6004 90.8481 -29.9745 -152.5092 -153.7004 86.1245 -36.6693 -35.1874 -155.3624 81.8437 83.5993 -36.5758 -159.3696 -178.6889 61.9883 -55.6762 -60.4675 -179.7903 62.5452 63.0377 -56.2851 -173.9496 0.0124 179.9999 -179.9937 -0.0062 -178.8717 -0.0084 1.1421 -179.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 222 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 37 37 37 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= 13861 NPrTT= 70631 LenC2= 11144 LenP2D= 34992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.32D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00394 0.00412 0.00486 0.00746 0.00870 0.01053 0.01247 0.01359 0.01649 0.01731 0.01760 0.01916 0.02180 0.02357 0.02591 0.03092 0.03384 0.03560 0.03735 0.04243 0.04654 0.04740 0.05151 0.05593 0.05631 0.05751 0.05975 0.06176 0.06369 0.06727 0.06939 0.07426 0.08115 0.09282 0.09972 0.10616 0.11721 0.12320 0.13313 0.13814 0.14466 0.15034 0.15244 0.15678 0.15924 0.15955 0.16064 0.16417 0.16641 0.17189 0.17506 0.18326 0.20305 0.20891 0.22715 0.23524 0.24712 0.24922 0.25046 0.25095 0.25351 0.25736 0.28278 0.29218 0.30054 0.30919 0.32356 0.33858 0.34004 0.34163 0.34252 0.34304 0.34369 0.34748 0.35044 0.35882 0.36839 0.38535 0.40441 0.40681 0.42334 0.42782 0.43783 0.44659 0.45120 0.45216 0.45385 0.45618 0.45900 0.46236 0.48515 0.49314 0.51176 0.51989 0.52418 0.52689 0.55220 0.56262 0.61074 0.62206 0.65592 0.72547 0.82683 2.62218 RFO step: Lambda=-5.24671918D-07. 1 2 3 0.00145853 0.00000401 0.00000000 0.00000131 0.00000040 0.00000040 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 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 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 3.30223 3.25853 3.18399 2.98634 2.77040 2.85575 2.72526 1.92529 2.77830 1.87376 2.79551 1.87246 1.95254 2.42800 2.79109 2.64594 2.65604 2.53861 2.66275 2.68587 1.94910 1.96701 2.59509 1.93028 1.92408 2.89357 2.94046 2.10304 2.91912 2.09467 2.09463 2.90003 2.09258 2.08341 2.09005 2.64722 2.05040 2.78379 1.81460 1.82404 1.93712 1.71182 2.01648 2.12292 1.90033 1.85313 1.89921 2.09917 1.97352 2.05701 2.16052 2.24470 1.87026 1.84149 1.99621 1.86843 1.93613 2.07706 2.09120 2.11457 1.93630 2.01881 1.95116 1.76505 1.90043 1.88092 1.95766 1.94961 1.91260 1.78000 1.91524 1.94587 1.91719 1.84994 1.90573 1.94621 1.91063 1.93306 1.79229 1.86020 1.91142 2.07434 1.91842 1.89939 1.90479 1.84370 1.94963 1.89645 1.95963 1.90537 2.17273 1.84293 2.26395 1.94235 2.12690 2.21385 1.92761 2.18880 2.16640 2.16272 2.10963 2.01083 0.98934 -0.79712 -3.11508 1.87937 -2.53243 -0.24754 -0.70231 -2.56586 1.50448 2.21604 0.11126 -1.97176 0.35851 2.55188 -1.67938 -3.05445 -1.05764 1.10371 0.80754 2.79371 -1.32415 1.82522 -2.42178 -0.35212 -3.08399 -1.03845 1.10679 -0.09301 1.95253 -2.18541 -0.05507 3.00331 -3.07366 -0.01527 -2.99770 0.15714 0.01302 -3.11533 -0.00492 3.12262 -0.00510 3.10799 -1.18433 2.06153 2.94660 -0.09073 3.12600 -0.01056 0.01293 -3.12364 -1.29543 2.89943 0.83475 2.83699 0.74867 -1.31601 0.85901 -1.22931 2.98919 -2.63149 1.56585 -0.56652 -0.53858 -2.62443 1.52639 1.45409 -0.63176 -2.76413 -2.78393 1.45268 -0.75104 -0.68995 -2.73653 1.34293 1.35275 -0.69384 -2.89756 2.67093 0.66856 -1.44078 -1.60168 2.67914 0.56980 0.61107 -1.39129 2.78255 0.01286 -3.10067 3.06527 -0.04826 -3.05821 0.07851 0.05111 -3.09534 -0.00011 0.00008 -0.00002 0.00001 -0.00001 0.00003 0.00002 -0.00003 -0.00004 0.00002 -0.00009 0.00001 -0.00016 0.00001 -0.00005 0.00000 0.00004 -0.00003 -0.00001 -0.00005 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00008 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00006 -0.00019 0.00008 0.00006 0.00000 -0.00001 -0.00004 0.00010 -0.00002 -0.00011 -0.00002 0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00008 -0.00002 -0.00004 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00004 0.00001 -0.00005 0.00004 0.00010 -0.00003 -0.00023 0.00007 0.00006 -0.00024 0.00006 0.00012 0.00017 -0.00007 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00007 -0.00009 0.00002 0.00009 -0.00008 -0.00005 0.00004 0.00000 -0.00004 0.00001 -0.00003 0.00002 0.00003 -0.00017 -0.00005 0.00003 0.00004 0.00003 0.00000 0.00000 -0.00004 -0.00028 -0.00017 -0.00010 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00008 -0.00011 -0.00006 -0.00001 -0.00005 0.00000 -0.00001 -0.00005 0.00000 0.00004 0.00001 -0.00003 0.00003 0.00000 -0.00004 -0.00001 -0.00004 -0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00001 -0.00007 -0.00006 0.00012 0.00022 -0.00002 0.00016 -0.00016 -0.00008 -0.00036 -0.00005 -0.00003 -0.00002 -0.00015 0.00005 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00004 -0.00001 0.00003 0.00010 -0.00001 0.00001 0.00004 -0.00002 0.00000 0.00005 -0.00022 0.00027 -0.00008 -0.00022 0.00028 -0.00006 -0.00007 0.00009 0.00027 -0.00006 0.00024 0.00030 0.00012 -0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00020 -0.00004 0.00001 0.00003 0.00004 -0.00004 0.00012 -0.00007 0.00002 -0.00008 0.00018 -0.00028 0.00002 0.00008 -0.00005 0.00005 -0.00009 -0.00001 0.00004 0.00010 0.00006 -0.00010 0.00013 0.00006 -0.00012 0.00003 -0.00005 -0.00005 0.00027 0.00016 0.00002 -0.00021 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0.00011 0.00010 -0.00002 0.00081 0.00080 0.00068 0.00076 0.00039 0.00019 -0.00018 -0.00079 -0.00070 -0.00018 -0.00009 0.00045 0.00035 -0.00056 -0.00051 -0.00060 -0.00014 -0.00065 -0.00019 -0.00041 -0.00024 -0.00001 0.00016 -0.00039 -0.00040 -0.00047 -0.00026 -0.00027 -0.00034 -0.00039 -0.00040 -0.00047 -0.00022 -0.00010 -0.00015 -0.00042 -0.00030 -0.00035 -0.00031 -0.00019 -0.00024 0.00076 0.00076 0.00058 0.00086 0.00087 0.00069 0.00090 0.00090 0.00073 -0.00059 -0.00058 -0.00060 -0.00054 -0.00052 -0.00055 -0.00039 -0.00037 -0.00040 0.00046 0.00041 0.00007 0.00002 0.00009 -0.00008 0.00014 -0.00002 -0.00008 0.00012 -0.00020 -0.00004 0.00007 0.00035 -0.00004 0.00009 -0.00018 -0.00006 -0.00048 -0.00001 -0.00028 -0.00003 -0.00024 0.00007 0.00004 -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00006 0.00001 0.00003 0.00002 0.00007 0.00022 -0.00003 0.00002 0.00006 -0.00004 -0.00001 0.00005 -0.00001 0.00020 -0.00002 -0.00057 0.00041 -0.00004 0.00002 0.00031 0.00020 0.00010 0.00001 0.00054 0.00022 -0.00009 0.00000 0.00001 0.00008 0.00015 0.00010 -0.00009 0.00003 0.00005 -0.00010 -0.00009 0.00016 -0.00007 0.00008 0.00001 0.00020 -0.00039 -0.00002 0.00031 -0.00012 0.00004 -0.00025 -0.00001 0.00019 0.00025 0.00013 -0.00032 0.00024 0.00005 -0.00036 -0.00012 0.00004 0.00010 0.00042 0.00006 0.00004 -0.00016 -0.00021 -0.00013 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00001 0.00006 -0.00001 -0.00006 0.00379 0.00435 0.00427 -0.00392 -0.00389 -0.00413 -0.00422 -0.00407 -0.00410 0.00205 0.00190 0.00217 -0.00202 -0.00200 -0.00204 0.00094 0.00073 0.00079 -0.00081 -0.00054 -0.00078 -0.00210 -0.00205 -0.00215 -0.00046 -0.00048 -0.00062 0.00073 0.00071 0.00057 0.00105 0.00076 0.00009 -0.00020 -0.00123 -0.00122 -0.00018 -0.00017 0.00047 0.00046 -0.00060 -0.00042 -0.00033 0.00004 -0.00062 -0.00026 -0.00026 -0.00013 -0.00009 0.00004 -0.00057 -0.00039 -0.00054 -0.00037 -0.00019 -0.00034 -0.00038 -0.00020 -0.00035 -0.00079 -0.00061 -0.00073 -0.00100 -0.00082 -0.00094 -0.00093 -0.00076 -0.00087 0.00105 0.00087 0.00078 0.00128 0.00110 0.00101 0.00133 0.00115 0.00106 -0.00229 -0.00249 -0.00209 -0.00201 -0.00221 -0.00181 -0.00195 -0.00215 -0.00174 0.00050 0.00031 0.00019 0.00000 -0.00015 -0.00028 0.00007 -0.00006 3.30214 3.25865 3.18378 2.98630 2.77047 2.85611 2.72522 1.92538 2.77813 1.87371 2.79502 1.87245 1.95226 2.42797 2.79086 2.64600 2.65608 2.53860 2.66274 2.68586 1.94905 1.96699 2.59510 1.93029 1.92407 2.89357 2.94052 2.10304 2.91914 2.09469 2.09470 2.90025 2.09255 2.08344 2.09011 2.64718 2.05040 2.78384 1.81459 1.82424 1.93710 1.71125 2.01689 2.12287 1.90035 1.85344 1.89941 2.09928 1.97353 2.05754 2.16074 2.24460 1.87026 1.84150 1.99629 1.86858 1.93623 2.07697 2.09122 2.11462 1.93620 2.01872 1.95132 1.76498 1.90051 1.88092 1.95786 1.94923 1.91258 1.78031 1.91512 1.94591 1.91694 1.84993 1.90592 1.94646 1.91076 1.93275 1.79253 1.86025 1.91105 2.07423 1.91846 1.89950 1.90520 1.84376 1.94967 1.89630 1.95941 1.90524 2.17273 1.84291 2.26395 1.94233 2.12687 2.21389 1.92764 2.18878 2.16639 2.16278 2.10962 2.01077 0.99313 -0.79277 -3.11081 1.87545 -2.53632 -0.25167 -0.70653 -2.56994 1.50038 2.21809 0.11316 -1.96958 0.35649 2.54988 -1.68141 -3.05351 -1.05691 1.10450 0.80674 2.79317 -1.32493 1.82312 -2.42382 -0.35427 -3.08445 -1.03893 1.10617 -0.09228 1.95324 -2.18484 -0.05402 3.00407 -3.07356 -0.01547 -2.99892 0.15592 0.01284 -3.11550 -0.00444 3.12308 -0.00571 3.10757 -1.18465 2.06157 2.94598 -0.09098 3.12574 -0.01069 0.01283 -3.12359 -1.29600 2.89905 0.83422 2.83662 0.74848 -1.31635 0.85863 -1.22951 2.98885 -2.63227 1.56524 -0.56725 -0.53958 -2.62525 1.52545 1.45316 -0.63251 -2.76500 -2.78287 1.45355 -0.75026 -0.68867 -2.73543 1.34394 1.35408 -0.69268 -2.89649 2.66863 0.66607 -1.44287 -1.60369 2.67693 0.56799 0.60912 -1.39344 2.78081 0.01336 -3.10036 3.06546 -0.04826 -3.05836 0.07824 0.05118 -3.09541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000055 0.005495 0.001459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.851080e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 3 3 4 4 5 6 7 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 5 6 7 8 16 17 14 29 15 30 18 34 35 22 16 19 20 20 21 19 32 33 22 36 37 15 16 23 17 24 25 18 26 27 28 21 31 22 1.7475 1.7243 1.6849 1.5803 1.466 1.5112 1.4421 1.0188 1.4702 0.9916 1.4793 0.9909 1.0332 1.2848 1.477 1.4002 1.4055 1.3434 1.4091 1.4213 1.0314 1.0409 1.3733 1.0215 1.0182 1.5312 1.556 1.1129 1.5447 1.1085 1.1084 1.5346 1.1073 1.1025 1.106 1.4009 1.085 1.4731 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 7 16 14 15 1 1 1 16 16 19 20 19 19 32 22 22 36 3 3 3 15 15 16 4 4 4 14 14 17 2 2 2 10 10 14 2 2 2 15 15 18 5 5 5 17 17 27 10 10 12 10 10 11 11 11 19 9 9 13 1 1 1 1 1 1 2 3 4 5 6 7 10 10 10 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 7 8 7 8 8 17 29 30 18 34 35 19 20 20 21 32 33 33 36 37 37 15 16 23 16 23 23 14 17 24 17 24 24 10 14 25 14 25 25 15 18 26 18 26 26 17 27 28 27 28 28 12 21 21 11 31 31 19 22 22 13 21 21 103.9687 104.5099 110.9886 98.0803 115.5357 121.6341 108.8811 106.1764 108.8167 120.2737 113.0742 117.8578 123.7887 128.6116 107.1583 105.5098 114.3746 107.0532 110.9322 119.0067 119.8167 121.1559 110.9419 115.6694 111.7935 101.1299 108.8865 107.7686 112.1656 111.7046 109.584 101.9868 109.7351 111.4904 109.8469 105.9937 109.1902 111.5098 109.4713 110.7563 102.6905 106.5815 109.5161 118.8511 109.9171 108.8273 109.1362 105.6364 111.7058 108.6588 112.2783 109.1697 124.488 105.5922 129.7149 111.2883 121.8622 126.8445 110.4438 125.4089 124.1258 123.9146 120.8728 115.2119 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 7 8 5 7 8 5 6 8 17 17 17 16 16 16 29 29 29 30 30 30 1 1 1 19 19 19 20 20 20 16 16 20 20 16 16 19 19 21 21 20 20 32 32 33 33 36 36 37 37 3 3 3 16 16 16 23 23 23 3 3 3 15 15 15 23 23 23 4 4 4 14 14 14 24 24 24 2 2 2 15 15 15 26 26 26 10 10 12 12 11 11 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 5 5 5 6 6 6 7 7 7 16 16 16 17 17 17 14 14 14 15 15 15 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 19 19 19 19 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 18 18 18 34 34 34 35 35 35 10 14 25 15 18 26 15 16 23 14 17 24 17 27 28 2 14 25 2 14 25 12 21 12 21 11 31 11 31 10 31 19 22 10 21 10 21 9 21 9 21 4 17 24 4 17 24 4 17 24 2 10 25 2 10 25 2 10 25 2 18 26 2 18 26 2 18 26 5 27 28 5 27 28 5 27 28 11 22 11 22 9 13 9 56.6849 -45.6716 -178.4808 107.6799 -145.0974 -14.1832 -40.2397 -147.0131 86.2002 126.9697 6.3746 -112.9734 20.541 146.212 -96.2213 -175.0071 -60.598 63.238 46.2688 160.0679 -75.868 104.5772 -138.7575 -20.1749 -176.6997 -59.4989 63.4143 -5.3288 111.872 -125.2148 -3.1555 172.0769 -176.1075 -0.8751 -171.7553 9.0036 0.746 -178.4952 -0.2817 178.9129 -0.2923 178.0745 -67.8569 118.1169 168.828 -5.1982 179.1067 -0.6051 0.7406 -178.9712 -74.2229 166.1252 47.8278 162.5474 42.8955 -75.4019 49.2174 -70.4345 171.2682 -150.7731 89.7167 -32.4591 -30.8583 -150.3685 87.4557 83.3133 -36.1969 -158.3727 -159.5072 83.2322 -43.0317 -39.5313 -156.7919 76.9442 77.5067 -39.7539 -166.0177 153.0328 38.3058 -82.5504 -91.7696 153.5034 32.6472 35.0117 -79.7153 159.4285 0.7366 -177.6554 175.6272 -2.7649 -175.2228 4.4986 2.9286 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 323.09206099999983 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AuxInfo=1/0/N:18,20,17,21,15,14,19,22,16,12,13,11,10,4,3,9,6,7,8,5,2,1/E:(17,18)/CRV:2.3,4.3,7.3,8.3,12.2,16.1,19.1,22.4/rA:37P4OOOOOOO1O1NN2NNCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s3;s4s14;s2s10s14;s2s15;s5s17;s10s12;s10s11;s11s19;s9s13s21;s14;s15;s16;s17;s18;s18;s3;s4;s20;s12;s12;s6;s7;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.061422 0.000000 6.385255 3.681483 0.000000 3.657846 3.697393 3.072093 0.000000 1.747462 3.696720 5.840683 3.483566 0.000000 1.724337 5.585796 7.115103 4.823672 2.735268 0.000000 1.684893 4.877701 5.216043 2.567393 2.714380 2.574676 0.000000 1.580301 6.317884 7.592183 4.634119 2.743944 2.796430 2.851191 0.000000 11.068324 6.646799 5.480915 7.935182 9.928245 11.901625 10.311766 12.112284 0.000000 7.209934 2.408527 3.312228 4.823265 5.908946 7.888715 6.748142 8.372907 4.262452 0.000000 8.867265 4.188978 5.305940 6.632151 7.377917 9.676812 8.632024 9.826878 3.708761 2.269613 0.000000 8.658520 4.459338 2.796096 5.553977 7.699575 9.331157 7.756197 9.864369 2.897190 2.496848 3.696467 0.000000 11.478176 6.887892 6.871529 8.767212 10.092453 12.366255 11.044981 12.396884 2.346403 4.608005 2.877570 4.493176 0.000000 5.518941 2.414027 1.442144 2.490953 4.688119 6.350978 4.656954 6.699455 5.669131 2.507591 4.529974 3.174076 6.579687 0.000000 4.033309 2.386541 2.450088 1.470215 3.397880 4.850456 3.163843 5.292783 7.192192 3.669008 5.680727 4.651788 7.978251 1.531214 0.000000 5.993345 1.466032 2.538719 3.720923 4.852790 6.568331 5.427215 7.275760 5.431315 1.476983 3.698912 3.027593 6.052387 1.556022 2.384463 0.000000 3.698606 1.511200 3.695128 2.495498 2.455991 4.507486 3.513660 4.903194 7.533141 3.521130 5.248501 5.256739 7.874015 2.390248 1.544729 2.422159 0.000000 2.801504 2.441819 4.975352 3.353043 1.479320 3.247915 3.143237 4.115457 8.954388 4.799296 6.452188 6.620267 9.198360 3.811549 2.651238 3.654098 1.534631 0.000000 8.353805 3.747104 3.385500 5.555893 7.162560 9.073903 7.709273 9.502466 2.919433 1.400169 2.307981 1.421302 3.722241 3.118838 4.548853 2.538137 4.732202 6.088179 0.000000 7.624524 2.867872 4.608797 5.625656 6.121552 8.364599 7.441665 8.648196 4.576517 1.405517 1.343373 3.630094 4.175457 3.611067 4.566602 2.597666 3.991442 5.133882 2.257675 0.000000 9.265316 4.588781 4.681727 6.586970 7.936128 10.066913 8.774137 10.304606 2.400695 2.230980 1.409068 2.554778 2.404029 4.279964 5.662346 3.654920 5.609642 6.944918 1.400850 2.191451 0.000000 10.619624 6.040929 5.605183 7.736819 9.337525 11.467326 10.044794 11.622567 1.284843 3.656678 2.561430 3.138484 1.373260 5.461801 6.923603 5.016746 7.005766 8.381847 2.539268 3.619079 1.473117 0.000000 5.782641 2.837163 2.123672 2.659557 4.857391 6.847281 5.053440 6.763535 5.392564 2.569214 4.143150 3.353904 6.109085 1.112880 2.164787 2.171778 2.687091 4.211615 3.083207 3.378562 3.976945 5.096988 0.000000 4.106947 2.791157 2.622371 2.117237 3.731149 4.556230 3.062955 5.531180 7.665441 4.174651 6.345750 4.923617 8.611680 2.172448 1.108454 2.735410 2.206676 2.825254 5.003410 5.203424 6.237817 7.487239 3.082635 0.000000 6.403941 2.108591 2.667103 4.277192 5.402486 6.725328 5.730086 7.807197 5.649806 2.121678 4.329909 3.038256 6.487971 2.207328 2.868922 1.108430 3.112647 4.069266 2.872127 3.322604 4.109869 5.377781 3.078440 2.784269 0.000000 3.867072 2.151286 4.143970 2.636337 2.510398 4.986840 3.877109 4.768791 7.526345 3.722264 5.072083 5.551971 7.666196 2.764114 2.185827 2.979254 1.107347 2.162901 4.890388 3.917445 5.562575 6.915413 2.594417 3.106670 3.888325 0.000000 3.588347 2.488063 5.670117 4.356830 2.069557 3.819162 4.193104 4.747577 9.091290 4.845252 6.259367 6.928196 9.098568 4.423685 3.518895 3.904905 2.157125 1.102496 6.216225 4.934493 6.929202 8.396682 4.766101 3.708035 4.306149 2.614843 0.000000 2.844526 2.906876 4.988514 3.562473 2.149852 2.781323 2.916666 4.355974 9.329265 5.223157 7.086568 6.793902 9.772599 4.060062 2.798646 3.909084 2.205735 1.106008 6.441200 5.759309 7.439902 8.861187 4.694577 2.523206 4.037097 3.081646 1.799876 0.000000 7.313477 4.063132 1.018819 3.974975 6.638692 8.054607 6.207152 8.498978 4.511883 3.029518 4.808530 1.872471 6.052951 1.984047 3.310325 2.708690 4.353431 5.713844 2.702216 4.337197 3.973651 4.742955 2.385503 3.546069 2.810471 4.712364 6.291400 5.793899 0.000000 4.496590 4.324856 2.690995 0.991551 4.467049 5.601131 3.194964 5.410602 7.691163 5.048850 6.869642 5.317741 8.748211 2.580283 2.021164 4.025756 3.324029 4.279863 5.547478 5.985222 6.627660 7.647913 2.741825 2.482999 4.493316 3.474104 5.275284 4.386538 3.580907 0.000000 7.142423 2.605605 5.178094 5.658463 5.527753 7.843916 7.190907 8.111106 5.647638 2.182387 2.174860 4.608645 5.046723 3.982618 4.605411 2.913784 3.684370 4.599832 3.289759 1.085027 3.252016 4.641629 3.774045 5.253908 3.673995 3.544679 4.223350 5.324643 5.086125 6.180924 0.000000 8.804047 4.588213 2.977339 5.865345 7.902218 9.295571 7.859297 10.112568 3.524621 2.892349 4.305924 1.031418 5.156253 3.503477 4.834590 3.159155 5.481483 6.709828 2.072178 4.111328 3.242984 3.827096 3.962077 4.877931 2.795121 5.958287 7.001467 6.730073 2.188241 5.639608 5.015355 0.000000 9.578791 5.425226 3.579626 6.345588 8.625544 10.316122 8.648106 10.729988 2.075081 3.304975 3.966692 1.040898 4.043726 4.061845 5.569911 4.021577 6.193753 7.598392 1.992807 4.223099 2.624631 2.677719 4.067621 5.887995 4.074246 6.391234 7.901265 7.808755 2.575176 6.023091 5.270993 1.707163 0.000000 2.300958 6.409681 8.093627 5.719756 3.327061 0.990862 3.410026 2.854767 12.813399 8.752944 10.458936 10.281079 13.191772 7.293348 5.798029 7.470402 5.349898 4.012055 9.973394 9.143696 10.921697 12.336659 7.743645 5.541262 7.644317 5.741169 4.421479 3.638691 9.028637 6.507876 8.551471 10.252625 11.267037 0.000000 2.352320 4.412488 4.390745 1.563048 2.850585 3.489098 1.033238 3.385452 9.429971 6.042189 7.893452 6.946545 10.199944 3.833774 2.430963 4.790997 3.019865 3.121468 6.921663 6.770103 7.970097 9.191574 4.136848 2.580007 5.200678 3.279984 4.212320 3.104583 5.362914 2.211344 6.617278 7.135743 7.795506 4.345985 0.000000 11.224230 6.639772 7.145279 8.763464 9.749906 12.110152 10.939168 12.096419 3.244130 4.532405 2.459764 4.954730 1.021462 6.649617 7.946861 6.004199 7.646867 8.893313 3.934656 3.802198 2.534494 2.071143 6.141860 8.626205 6.520908 7.375954 8.693662 9.538398 6.422477 8.856010 4.519289 5.611722 4.687959 12.890929 10.132067 0.000000 12.429165 7.881963 7.632324 9.619694 11.069240 13.341631 11.952783 13.328749 2.602875 5.572666 3.894109 5.178300 1.018179 7.450036 8.882077 6.996291 8.843937 10.190800 4.588920 5.191855 3.346079 2.076777 6.962217 9.509108 7.395760 8.622302 10.110316 10.756195 6.761777 9.539619 6.060842 5.820656 4.569658 14.175438 11.083927 1.776579 0.000000 0.7669002 0.0950630 0.0898573 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= 240 240 240 240 240 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 70631 LenC2= 11204 LenP2D= 35116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.38D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 239 239 239 239 239 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1511.79861604786 -1510.98940960696 0.809206440895 -1511.95561729440 -0.966207687441 -1512.29255685820 -0.336939563799 -1512.39175482779 -0.099197969587 -1512.46327056199 -0.071515734198 -1512.46888551037 -0.005614948385 -1512.46998828635 -0.001102775980 -1512.47006855114 -0.000080264789 -1512.47008087109 -0.000012319947 -1512.47000125194 0.000079619148 -1512.46999794812 0.000003303824 -1512.47000212864 -0.000004180522 -1512.47000210516 0.000000023481 -1512.47000215875 -0.000000053592 -1512.47000216524 -0.000000006495 -1512.47000216533 -0.000000000090 -1512.47000216536 -0.000000000027 -1512.47000216543 -0.000000000069 -1512.47000217 19 1.508678762501e+03 -7.730242410161e+03 2.623203889616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072954. IVT= 221928 IEndB= 221928 NGot= 2818572288 MDV= 2260186195 LenX= 2260186195 LenY= 2260119190 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13326311e+00 -2.13780735e-01 1.45370711e+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 15 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002382179 0.003409450 -0.016060903 -0.006917029 -0.020506999 0.014619917 0.009711916 0.021194663 0.011441297 0.024686741 0.022061729 -0.003537722 -0.013449171 -0.000485131 -0.024179015 0.001816222 -0.052342895 0.030654902 -0.019753488 0.040054723 0.042706854 0.062579381 0.020208852 -0.050450414 -0.010658448 0.036473464 0.030707638 0.030495115 0.006713738 0.006882832 -0.003339859 -0.021520184 -0.017587374 -0.002477509 0.032564256 0.021753409 0.009705781 -0.005715732 -0.004420991 -0.002455748 0.000057703 0.007672257 -0.003420188 0.002330467 -0.009528847 -0.019333573 -0.008645552 0.004865679 0.019813624 -0.004855786 -0.003618368 -0.028435239 -0.019332983 0.017152074 0.002842619 0.009407430 0.010525349 0.020774045 -0.028544429 -0.029005191 -0.030927224 -0.003329718 -0.000079642 -0.026580923 -0.023926144 -0.020826583 -0.002056596 -0.011430134 -0.007769929 0.002943257 0.002890435 0.000956758 -0.001222159 0.010096987 0.006094694 0.001882480 -0.001842494 -0.010300838 -0.001721798 -0.007318736 -0.000192351 -0.002232524 0.005588581 0.006389625 -0.018071637 0.009472900 -0.001552491 -0.003364508 -0.006515979 -0.015711808 0.003163558 -0.002032004 0.000982193 0.004597220 -0.002105723 0.000703046 -0.008915280 -0.007040446 -0.004306048 0.002444758 -0.005253209 0.000200272 -0.000434724 0.005617373 0.001043414 0.007683376 -0.001410053 -0.001225515 -0.001754647 0.006011585 0.005001818 0.062579381 0.017238202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1512.55219395856 -1512.55231553517 -0.000121576615 -1512.55231444519 0.000001089980 -1512.55229404697 0.000020398225 -1512.55229148086 0.000002566108 -1512.55229486040 -0.000003379548 -1512.55229479505 0.000000065359 -1512.55229490517 -0.000000110127 -1512.55229490665 -0.000000001475 -1512.55229490693 -0.000000000286 -1512.55229490696 -0.000000000022 -1512.55229490700 -0.000000000045 -1512.55229491 12 1.506448666963e+03 -7.696409856714e+03 2.607657507979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072954. IVT= 221928 IEndB= 221928 NGot= 2818572288 MDV= 2260186195 LenX= 2260186195 LenY= 2260119190 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= 33411 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.526694 -18.833823 -18.821371 -18.802033 -18.800729 -18.785846 -18.783812 -18.750943 -18.746988 -14.092244 -14.050678 -14.029859 -14.019024 -10.039021 -10.021389 -10.005830 -10.005266 -9.998924 -9.997362 -9.980400 -9.979852 -9.948789 -6.495029 -4.711672 -4.711132 -4.710832 -1.013323 -0.998311 -0.990021 -0.971139 -0.959184 -0.951728 -0.943006 -0.929540 -0.884838 -0.873740 -0.845146 -0.834279 -0.755827 -0.731894 -0.704378 -0.664957 -0.618881 -0.605781 -0.595521 -0.580361 -0.554668 -0.545119 -0.535652 -0.520244 -0.508740 -0.503371 -0.498380 -0.483727 -0.480305 -0.472712 -0.454344 -0.450051 -0.435450 -0.432056 -0.425666 -0.419321 -0.411662 -0.400809 -0.386509 -0.382425 -0.377992 -0.365911 -0.363242 -0.353553 -0.342807 -0.334879 -0.323287 -0.308075 -0.302210 -0.295245 -0.290384 -0.280493 -0.273969 -0.264912 -0.261559 -0.252151 -0.248116 -0.247874 -0.242758 -0.240177 -0.225117 -0.214595 -0.068789 -0.064823 -0.045132 -0.032140 0.006475 0.014880 0.023013 0.033718 0.041972 0.047382 0.051629 0.058718 0.064038 0.071438 0.077748 0.081450 0.095020 0.097827 0.104657 0.110004 0.112098 0.119157 0.125246 0.130236 0.136717 0.140295 0.156540 0.161662 0.168564 0.181111 0.183378 0.184110 0.200435 0.209396 0.212611 0.229447 0.232718 0.238057 0.246749 0.261096 0.264782 0.272968 0.284621 0.289076 0.307234 0.313843 0.321011 0.325732 0.331191 0.338371 0.344364 0.360919 0.364348 0.371129 0.378211 0.387279 0.399657 0.400686 0.407282 0.415786 0.430123 0.432006 0.438171 0.452887 0.455305 0.461196 0.475926 0.484369 0.487214 0.499634 0.509179 0.511528 0.524236 0.539999 0.549089 0.558097 0.582393 0.595833 0.606691 0.614589 0.625162 0.637910 0.652912 0.656611 0.664566 0.679125 0.694399 0.709258 0.729793 0.741633 0.744862 0.750174 0.762379 0.769605 0.782289 0.788321 0.808317 0.811532 0.823199 0.828260 0.850757 0.866791 0.874422 0.880161 0.883923 0.899537 0.909686 0.918029 0.936079 0.941556 0.952940 0.956741 0.959789 0.988797 1.005897 1.012658 1.026174 1.037651 1.051989 1.072234 1.081070 1.103215 1.132708 1.150737 1.154924 1.169441 1.186119 1.217267 1.228701 1.254805 1.299182 1.339158 1.351808 1.415658 1.426441 1.437658 1.497702 1.550961 1.567130 1.661260 1.688870 1.722626 1.756651 1.803677 4.588232 4.597141 4.691539 6.146466 22.307301 22.410303 22.449211 22.483064 22.534922 22.548114 22.583801 22.604692 22.684913 31.428328 31.441025 31.483393 31.545173 41.391715 41.425237 41.465750 41.484662 41.515540 41.539746 41.547927 41.551953 166.489323 106.133792 29.117805 29.117033 29.117784 29.117860 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5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74225 1.22732 0.95373 1.02809 1.04285 0.22138 1.83015 1.82833 1.83007 0.16520 0.16618 0.16508 0.55999 0.53458 0.56460 0.26744 0.31224 0.19325 1.13243 0.85926 0.94806 0.93678 1.00968 1.11501 1.26934 0.25890 0.36051 0.39551 1.13231 0.85947 0.94035 0.91865 1.10169 1.06132 1.28664 0.30623 0.34945 0.49112 1.13225 0.85960 0.93147 0.92830 1.20643 1.04173 1.21736 0.46838 0.28491 0.44488 1.13246 0.85934 0.94081 0.94638 1.03789 1.21039 1.14482 0.33525 0.47337 0.41546 1.13238 0.85949 0.93959 0.95217 1.10168 1.23874 1.09358 0.37121 0.50835 0.47422 1.13233 0.85951 0.93400 0.95436 1.15066 1.07201 1.22677 0.43522 0.40335 0.53224 1.13276 0.85900 0.97255 0.99465 1.09238 1.19428 1.01966 0.44151 0.49571 0.38972 1.13250 0.85926 0.96662 0.86854 1.26396 1.02306 1.09438 0.45235 0.25255 0.40906 1.15923 0.83094 0.83417 0.69487 0.97601 1.01868 1.09201 0.09834 0.13721 0.33383 1.15982 0.83027 0.88609 0.78076 0.96217 0.99814 0.94441 0.04707 0.19605 0.29988 1.15926 0.83109 0.82783 0.80456 1.12736 0.97848 0.99126 0.46000 0.26726 0.24321 1.15911 0.83131 0.82635 0.73070 1.00550 1.01806 1.12238 0.23304 0.23996 0.44515 1.17439 0.81398 0.73912 0.56438 0.88336 0.77092 0.91633 0.09580 0.05737 0.17316 1.17441 0.81396 0.74113 0.58084 0.85785 0.84401 0.85696 0.06913 0.06200 0.11694 1.17446 0.81404 0.74847 0.58202 0.74716 0.81522 0.96373 0.02563 0.05685 0.16265 1.17449 0.81395 0.75058 0.55855 0.76662 0.85043 0.91869 0.01233 0.03698 0.13361 1.17440 0.81412 0.74659 0.64744 0.78702 0.97324 0.82909 0.05763 0.20484 0.11879 1.17430 0.81418 0.75990 0.26944 0.85385 0.83064 0.88861 -0.01532 0.00628 0.18516 1.17439 0.81426 0.77758 0.44035 0.89874 0.86293 0.81242 0.11680 0.12898 0.17990 1.17424 0.81403 0.75228 0.41419 0.90709 0.83981 0.88369 0.01169 0.05906 0.22367 1.17454 0.81403 0.79199 0.21443 0.88534 0.84020 0.76532 0.14118 0.03809 0.13302 0.50974 0.23884 0.50963 0.21968 0.51287 0.23227 0.50965 0.22435 0.50971 0.23605 0.50970 0.24610 0.45069 0.14089 0.46818 0.12990 0.50738 0.20401 0.49113 0.18261 0.46544 0.16412 0.46845 0.13299 0.42907 0.13245 0.48188 0.16474 0.48796 0.17748 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 P O O O O O O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H H 1.367265 -0.285473 -0.447235 -0.515320 -0.496180 -0.671410 -0.700437 -0.592206 -0.322282 -0.175297 -0.104654 -0.690305 -0.611559 -0.188812 -0.117235 -0.090236 -0.016238 -0.353150 0.232960 -0.206354 -0.079750 0.201850 0.251424 0.270699 0.254862 0.266003 0.254243 0.244204 0.408425 0.401922 0.288606 0.326261 0.370432 0.398563 0.438477 0.353373 0.334563 0.00000 -1.94101233e+00 -1.52043757e-01 1.24984170e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9336 -0.3865 3.1768 5.8806 -164.9519 -136.5316 -138.5418 1.6777 18.1312 -2.4344 -18.2768 10.1435 8.1333 1.6777 18.1312 -2.4344 -357.9134 17.1030 48.7388 -25.5039 -114.3162 78.4705 -125.2698 16.8737 4.8943 -48.4938 -12214.8713 -1205.1780 -594.5743 249.3868 1310.6139 179.5328 -112.3271 106.9729 -73.7989 -2276.1154 -2356.9488 -304.2148 -81.0644 12.2694 77.3659 0 -1512.5522949 5.461E-9 4.789E-5 -13.5883414,7.5414498,6.0468916,1.2473214,13.4800682,-1.8098986 C01 [X(C9H15N4O8P1)] -1.9410123 -0.1520438 1.2498417 @ -0.000061976 -0.000024040 -0.000085816 -0.000075289 -0.000034727 -0.000039348 -0.000056520 -0.000024447 -0.000037878 0.000128547 -0.000070707 0.000091364 -0.000006294 0.000045252 0.000090254 0.000034910 0.000033330 0.000100032 -0.000238630 -0.000011886 -0.000133113 0.000013440 0.000037285 -0.000005456 0.000005090 0.000007621 -0.000004688 0.000070822 0.000052066 0.000015156 0.000021138 -0.000005745 0.000043749 -0.000028358 -0.000075557 -0.000012819 -0.000013535 -0.000008604 -0.000003591 0.000049204 0.000038386 0.000019239 -0.000006320 0.000079829 -0.000061240 -0.000052983 -0.000085680 0.000004508 0.000034843 -0.000009872 -0.000036617 0.000050397 -0.000014880 -0.000020293 -0.000005468 0.000016905 0.000064789 -0.000043214 -0.000038760 -0.000055631 0.000008437 0.000004894 -0.000026336 0.000001605 -0.000010827 -0.000007138 0.000007455 -0.000005028 -0.000010706 0.000005858 0.000007535 0.000002658 0.000007580 0.000041178 0.000005085 -0.000016441 0.000002967 0.000007713 -0.000002584 0.000001353 0.000007541 -0.000009511 0.000017865 0.000021335 0.000023961 0.000027138 0.000065343 -0.000027094 0.000009453 -0.000008044 0.000011340 0.000008099 -0.000002713 0.000023100 0.000022724 -0.000035327 -0.000008155 0.000017289 -0.000017882 -0.000002022 -0.000020539 -0.000004102 0.000140617 -0.000027176 0.000080047 0.000012589 -0.000001753 -0.000004612 0.000003463 -0.000000943 -0.000005462 323.09206099999983 AuxInfo=1/0/N:18,20,17,21,15,14,19,22,16,12,13,11,10,4,3,9,6,7,8,5,2,1/E:(17,18)/CRV:2.3,4.3,7.3,8.3,12.2,16.1,19.1,22.4/rA:37P4OOOOOOO1O1NN2NNCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s3;s4s14;s2s10s14;s2s15;s5s17;s10s12;s10s11;s11s19;s9s13s21;s14;s15;s16;s17;s18;s18;s3;s4;s20;s12;s12;s6;s7;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000000200 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C9H15N4O8P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.09206099999983 0 1 AuxInfo=1/0/N:18,20,17,21,15,14,19,22,16,12,13,11,10,4,3,9,6,7,8,5,2,1/E:(17,18)/CRV:2.3,4.3,7.3,8.3,12.2,16.1,19.1,22.4/rA:37P4OOOOOOO1O1NN2NNCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s3;s4s14;s2s10s14;s2s15;s5s17;s10s12;s10s11;s11s19;s9s13s21;s14;s15;s16;s17;s18;s18;s3;s4;s20;s12;s12;s6;s7;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10080.inp" -scrdir="/scratch/" chk=000000200-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000000200 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 31 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000335 0.000094 0.038453 0.012533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.674843e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2069.7513851148 258 600 258 88 88 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 37 37 37 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 0 323.09206099999983 AuxInfo=1/0/N:18,20,17,21,15,14,19,22,16,12,13,11,10,4,3,9,6,7,8,5,2,1/E:(17,18)/CRV:2.3,4.3,7.3,8.3,12.2,16.1,19.1,22.4/rA:37P4OOOOOOO1O1NN2NNCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s3;s4s14;s2s10s14;s2s15;s5s17;s10s12;s10s11;s11s19;s9s13s21;s14;s15;s16;s17;s18;s18;s3;s4;s20;s12;s12;s6;s7;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.061422 0.000000 6.385254 3.681483 0.000000 3.657846 3.697392 3.072093 0.000000 1.747462 3.696720 5.840683 3.483566 0.000000 1.724337 5.585796 7.115103 4.823673 2.735268 0.000000 1.684893 4.877701 5.216042 2.567393 2.714379 2.574676 0.000000 1.580301 6.317885 7.592183 4.634120 2.743944 2.796429 2.851191 0.000000 11.068324 6.646799 5.480915 7.935182 9.928245 11.901625 10.311766 12.112285 0.000000 7.209935 2.408528 3.312229 4.823266 5.908946 7.888716 6.748142 8.372908 4.262451 0.000000 8.867265 4.188979 5.305941 6.632151 7.377917 9.676812 8.632024 9.826878 3.708761 2.269613 0.000000 8.658520 4.459338 2.796096 5.553977 7.699575 9.331158 7.756197 9.864370 2.897190 2.496848 3.696467 0.000000 11.478176 6.887893 6.871529 8.767212 10.092454 12.366255 11.044981 12.396885 2.346403 4.608005 2.877570 4.493176 0.000000 5.518942 2.414027 1.442144 2.490953 4.688120 6.350978 4.656954 6.699455 5.669131 2.507591 4.529974 3.174076 6.579687 0.000000 4.033309 2.386541 2.450088 1.470215 3.397880 4.850457 3.163843 5.292783 7.192192 3.669010 5.680728 4.651788 7.978252 1.531214 0.000000 5.993345 1.466032 2.538719 3.720923 4.852790 6.568332 5.427215 7.275761 5.431315 1.476983 3.698912 3.027593 6.052387 1.556022 2.384463 0.000000 3.698606 1.511199 3.695128 2.495499 2.455992 4.507487 3.513660 4.903194 7.533140 3.521130 5.248501 5.256739 7.874015 2.390248 1.544730 2.422159 0.000000 2.801504 2.441819 4.975352 3.353043 1.479319 3.247916 3.143236 4.115457 8.954388 4.799296 6.452188 6.620268 9.198360 3.811549 2.651238 3.654099 1.534631 0.000000 8.353805 3.747104 3.385501 5.555892 7.162560 9.073903 7.709273 9.502467 2.919433 1.400169 2.307981 1.421302 3.722241 3.118838 4.548854 2.538138 4.732202 6.088179 0.000000 7.624525 2.867873 4.608798 5.625656 6.121553 8.364599 7.441665 8.648197 4.576516 1.405517 1.343372 3.630094 4.175456 3.611068 4.566603 2.597666 3.991443 5.133883 2.257675 0.000000 9.265316 4.588781 4.681727 6.586969 7.936128 10.066913 8.774137 10.304607 2.400695 2.230979 1.409069 2.554778 2.404030 4.279964 5.662346 3.654920 5.609642 6.944918 1.400850 2.191451 0.000000 10.619624 6.040929 5.605184 7.736818 9.337524 11.467327 10.044794 11.622567 1.284843 3.656678 2.561430 3.138484 1.373260 5.461801 6.923604 5.016746 7.005766 8.381847 2.539268 3.619079 1.473117 0.000000 5.782641 2.837163 2.123672 2.659557 4.857391 6.847281 5.053439 6.763535 5.392564 2.569214 4.143150 3.353904 6.109086 1.112880 2.164788 2.171778 2.687091 4.211614 3.083207 3.378562 3.976945 5.096988 0.000000 4.106947 2.791157 2.622370 2.117237 3.731148 4.556231 3.062955 5.531181 7.665440 4.174651 6.345749 4.923617 8.611680 2.172448 1.108454 2.735410 2.206676 2.825254 5.003410 5.203424 6.237816 7.487239 3.082634 0.000000 6.403942 2.108591 2.667103 4.277193 5.402486 6.725329 5.730086 7.807198 5.649806 2.121679 4.329909 3.038256 6.487971 2.207328 2.868923 1.108430 3.112647 4.069267 2.872127 3.322605 4.109868 5.377781 3.078441 2.784270 0.000000 3.867072 2.151286 4.143970 2.636336 2.510398 4.986840 3.877108 4.768792 7.526345 3.722264 5.072083 5.551971 7.666196 2.764114 2.185827 2.979254 1.107347 2.162900 4.890388 3.917445 5.562575 6.915413 2.594417 3.106669 3.888326 0.000000 3.588347 2.488062 5.670117 4.356830 2.069557 3.819162 4.193103 4.747577 9.091289 4.845252 6.259367 6.928196 9.098568 4.423685 3.518896 3.904905 2.157124 1.102495 6.216226 4.934493 6.929202 8.396682 4.766100 3.708035 4.306148 2.614843 0.000000 2.844527 2.906876 4.988514 3.562474 2.149852 2.781324 2.916666 4.355975 9.329265 5.223157 7.086568 6.793902 9.772599 4.060062 2.798646 3.909084 2.205735 1.106008 6.441200 5.759309 7.439901 8.861187 4.694576 2.523206 4.037098 3.081646 1.799875 0.000000 7.313476 4.063132 1.018819 3.974975 6.638692 8.054607 6.207151 8.498978 4.511883 3.029519 4.808530 1.872472 6.052952 1.984047 3.310325 2.708690 4.353431 5.713844 2.702217 4.337198 3.973651 4.742956 2.385503 3.546068 2.810472 4.712364 6.291400 5.793899 0.000000 4.496589 4.324856 2.690995 0.991551 4.467049 5.601131 3.194963 5.410603 7.691163 5.048850 6.869642 5.317742 8.748212 2.580283 2.021163 4.025756 3.324029 4.279863 5.547479 5.985222 6.627660 7.647913 2.741826 2.482999 4.493317 3.474104 5.275283 4.386538 3.580907 0.000000 7.142423 2.605606 5.178094 5.658462 5.527752 7.843916 7.190906 8.111106 5.647637 2.182387 2.174860 4.608645 5.046723 3.982617 4.605411 2.913784 3.684369 4.599832 3.289760 1.085027 3.252016 4.641629 3.774044 5.253907 3.673995 3.544678 4.223350 5.324643 5.086125 6.180924 0.000000 8.804047 4.588212 2.977339 5.865345 7.902218 9.295571 7.859296 10.112569 3.524621 2.892349 4.305925 1.031418 5.156254 3.503477 4.834590 3.159155 5.481483 6.709828 2.072178 4.111328 3.242984 3.827097 3.962078 4.877930 2.795120 5.958287 7.001466 6.730072 2.188242 5.639608 5.015355 0.000000 9.578790 5.425226 3.579626 6.345587 8.625544 10.316123 8.648106 10.729989 2.075081 3.304975 3.966692 1.040897 4.043726 4.061845 5.569911 4.021577 6.193753 7.598392 1.992807 4.223099 2.624631 2.677719 4.067621 5.887995 4.074246 6.391234 7.901265 7.808755 2.575176 6.023091 5.270993 1.707163 0.000000 2.300958 6.409681 8.093627 5.719757 3.327061 0.990862 3.410026 2.854767 12.813399 8.752945 10.458936 10.281079 13.191773 7.293349 5.798029 7.470402 5.349898 4.012055 9.973395 9.143696 10.921697 12.336659 7.743645 5.541263 7.644317 5.741169 4.421479 3.638691 9.028637 6.507876 8.551471 10.252625 11.267038 0.000000 2.352320 4.412487 4.390745 1.563049 2.850585 3.489098 1.033237 3.385453 9.429971 6.042189 7.893452 6.946545 10.199944 3.833774 2.430962 4.790996 3.019865 3.121468 6.921663 6.770103 7.970096 9.191574 4.136848 2.580007 5.200678 3.279983 4.212319 3.104582 5.362913 2.211344 6.617277 7.135743 7.795505 4.345985 0.000000 11.224229 6.639772 7.145279 8.763464 9.749905 12.110152 10.939167 12.096419 3.244129 4.532404 2.459764 4.954729 1.021462 6.649616 7.946861 6.004198 7.646866 8.893312 3.934656 3.802197 2.534494 2.071142 6.141860 8.626204 6.520907 7.375954 8.693662 9.538397 6.422476 8.856010 4.519288 5.611721 4.687959 12.890928 10.132067 0.000000 12.429165 7.881963 7.632324 9.619694 11.069239 13.341631 11.952783 13.328749 2.602875 5.572666 3.894109 5.178300 1.018179 7.450036 8.882077 6.996291 8.843937 10.190800 4.588919 5.191855 3.346080 2.076777 6.962216 9.509107 7.395760 8.622302 10.110316 10.756195 6.761777 9.539619 6.060842 5.820656 4.569658 14.175438 11.083927 1.776579 0.000000 C9H15N4O8P 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 0 323.09206099999983 AuxInfo=1/0/N:18,20,17,21,15,14,19,22,16,12,13,11,10,4,3,9,6,7,8,5,2,1/E:(17,18)/CRV:2.3,4.3,7.3,8.3,12.2,16.1,19.1,22.4/rA:37P4OOOOOOO1O1NN2NNCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s3;s4s14;s2s10s14;s2s15;s5s17;s10s12;s10s11;s11s19;s9s13s21;s14;s15;s16;s17;s18;s18;s3;s4;s20;s12;s12;s6;s7;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7669003 0.0950630 0.0898573 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= 13861 NPrTT= 70631 LenC2= 11204 LenP2D= 35116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.38D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 240 240 240 240 240 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1511.92187652830 -1511.02110528951 0.900771238788 -1511.98461369679 -0.963508407280 -1512.36866826205 -0.384054565263 -1512.45987951423 -0.091211252176 -1512.54344147338 -0.083561959147 -1512.55095674842 -0.007515275048 -1512.55183196307 -0.000875214648 -1512.55206151759 -0.000229554523 -1512.55208462306 -0.000023105464 -1512.55208848824 -0.000003865177 -1512.55221172062 -0.000123232387 -1512.55221319129 -0.000001470668 -1512.55221242639 0.000000764898 -1512.55221358726 -0.000001160867 -1512.55221363020 -0.000000042941 -1512.55221363177 -0.000000001573 -1512.55221363186 -0.000000000087 -1512.55221363186 -0.000000000002 -1512.55221363192 -0.000000000055 -1512.55221363 20 1.506449110590e+03 -7.696410674044e+03 2.607657964708e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221836 IEndB= 221836 NGot= 402653184 MDV= 402514811 LenX= 402514811 LenY= 402447806 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 2.97D+02 6.34D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.15D+02 1.64D+00. 111 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 3.42D-01 5.69D-02. 111 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.88D-04 9.23D-04. 98 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 3.70D-08 3.35D-05. 14 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 3.59D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 8.79D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 559 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.058 0.951 161.284 9.550 -8.675 120.171 355.188 4.411 333.470 15.115 -35.966 229.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4208.700S 2017-04-15T02:59:18.000+02:00 -76.52668 -18.83382 -18.82137 -18.80201 -18.80073 -18.78586 -18.78380 -18.75094 -18.74699 -14.09223 -14.05068 -14.02986 -14.01902 -10.03901 -10.02138 -10.00582 -10.00527 -9.99892 -9.99736 -9.98039 -9.97984 -9.94879 -6.49502 -4.71166 -4.71112 -4.71082 -1.01332 -0.99831 -0.99002 -0.97114 -0.95919 -0.95173 -0.94300 -0.92953 -0.88483 -0.87374 -0.84514 -0.83428 -0.75583 -0.73189 -0.70438 -0.66495 -0.61888 -0.60578 -0.59552 -0.58036 -0.55467 -0.54512 -0.53565 -0.52024 -0.50873 -0.50337 -0.49838 -0.48373 -0.48030 -0.47271 -0.45434 -0.45005 -0.43545 -0.43206 -0.42567 -0.41932 -0.41166 -0.40080 -0.38651 -0.38242 -0.37799 -0.36591 -0.36324 -0.35355 -0.34280 -0.33488 -0.32329 -0.30807 -0.30221 -0.29524 -0.29038 -0.28049 -0.27396 -0.26491 -0.26156 -0.25215 -0.24811 -0.24787 -0.24275 -0.24018 -0.22511 -0.21459 -0.06879 -0.06482 -0.04513 -0.03214 0.00648 0.01489 0.02301 0.03372 0.04197 0.04738 0.05163 0.05872 0.06404 0.07144 0.07775 0.08144 0.09503 0.09783 0.10466 0.11000 0.11210 0.11916 0.12525 0.13024 0.13671 0.14029 0.15654 0.16165 0.16856 0.18111 0.18338 0.18412 0.20044 0.20940 0.21262 0.22948 0.23271 0.23805 0.24678 0.26108 0.26479 0.27297 0.28463 0.28910 0.30723 0.31387 0.32102 0.32577 0.33119 0.33834 0.34435 0.36088 0.36435 0.37113 0.37821 0.38729 0.39966 0.40067 0.40730 0.41577 0.43013 0.43202 0.43815 0.45290 0.45530 0.46121 0.47593 0.48439 0.48721 0.49965 0.50919 0.51151 0.52424 0.54000 0.54908 0.55809 0.58238 0.59583 0.60668 0.61459 0.62516 0.63791 0.65291 0.65659 0.66458 0.67914 0.69442 0.70927 0.72981 0.74164 0.74486 0.75018 0.76240 0.76962 0.78230 0.78833 0.80833 0.81154 0.82321 0.82826 0.85077 0.86679 0.87443 0.88017 0.88392 0.89954 0.90969 0.91802 0.93609 0.94155 0.95294 0.95675 0.95979 0.98879 1.00589 1.01266 1.02618 1.03766 1.05200 1.07223 1.08108 1.10322 1.13272 1.15075 1.15493 1.16943 1.18613 1.21727 1.22873 1.25478 1.29918 1.33916 1.35178 1.41564 1.42643 1.43764 1.49769 1.55093 1.56707 1.66129 1.68887 1.72262 1.75665 1.80367 4.58825 4.59716 4.69154 6.14647 22.30730 22.41031 22.44922 22.48307 22.53493 22.54812 22.58381 22.60470 22.68491 31.42833 31.44103 31.48340 31.54518 41.39172 41.42525 41.46576 41.48467 41.51553 41.53975 41.54793 41.55196 166.48933 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 P O O O O O O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H H 1.367289 -0.285452 -0.447277 -0.515356 -0.496155 -0.671413 -0.700456 -0.592220 -0.322302 -0.175096 -0.104727 -0.690191 -0.611577 -0.188664 -0.116899 -0.090356 -0.016509 -0.353036 0.232675 -0.206359 -0.079684 0.201864 0.251369 0.270611 0.254807 0.266082 0.254248 0.244153 0.408419 0.401908 0.288657 0.326247 0.370437 0.398561 0.438466 0.353369 0.334565 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 P O O O O O O O O N N N N C C C C C C C C C 1.367289 -0.285452 -0.038858 -0.113448 -0.496155 -0.272852 -0.261990 -0.592220 -0.322302 -0.175096 -0.104727 0.006493 0.076356 0.062705 0.153712 0.164451 0.249573 0.145366 0.232675 0.082299 -0.079684 0.201864 0.00000 1.94396348e+00 5.36772785e-02 -1.25344279e+00 2.49057749e+02 9.50536527e-01 1.61284295e+02 9.55043765e+00 -8.67523420e+00 1.20170877e+02 -8.6143 -0.0014 -0.0006 0.0010 2.5911 5.1813 16.4312 36.7205 41.7428 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2352 36.6847 41.6567 51.4613 70.6333 93.1039 106.3842 121.0616 135.5876 147.2233 175.9346 187.3683 198.3830 217.5970 231.6383 239.7983 262.4864 281.3543 286.6539 302.0841 320.5907 331.8078 344.4722 361.0388 377.7484 392.0640 399.1885 435.1516 455.7964 480.5010 495.4880 512.9870 542.4824 553.9351 569.8203 614.1487 628.1461 634.6571 640.4510 656.6698 663.6507 713.7082 721.2617 762.9977 787.4895 794.1654 807.3977 868.0795 881.9380 910.8745 936.9202 950.8337 953.8838 976.0502 989.9126 1011.2579 1022.6144 1030.4464 1053.5580 1063.4815 1089.9138 1099.0156 1115.6728 1130.2154 1153.4942 1178.5258 1182.2264 1190.4972 1233.9243 1235.7359 1245.9249 1250.5132 1260.9254 1282.7593 1293.1363 1322.5204 1333.4549 1350.1782 1366.7973 1372.2586 1393.4386 1399.9565 1431.6027 1447.7731 1457.3413 1460.4781 1565.4744 1582.8633 1619.9078 1663.4540 2826.7109 2954.3023 2992.0183 3008.3764 3014.3752 3026.4992 3058.4366 3094.2781 3267.9348 3274.5897 3446.5511 3507.2374 3559.6432 3601.0469 3672.0295 8.2399 6.9162 6.9489 7.8668 7.6268 7.1534 7.0785 7.2753 7.7676 5.8821 5.0142 5.1443 7.0986 2.1481 4.0636 2.8247 4.8887 6.0289 3.9193 3.0650 4.2356 3.1851 6.4304 6.2028 9.1157 1.5113 2.7177 6.0387 7.0384 2.8123 1.3958 3.9577 3.6970 1.4389 4.1831 6.6089 7.2644 1.9870 1.5463 4.6775 5.5259 10.3436 5.9217 7.9218 8.0931 4.2457 1.5444 2.6329 1.1250 3.1121 1.3509 2.5467 4.8296 1.9957 3.6362 1.9050 2.3140 3.9768 3.7642 1.9109 2.8672 3.9831 2.7022 2.6370 3.2020 1.4768 1.7033 1.5715 1.2748 1.1677 1.6112 1.8095 1.5729 1.6772 1.4628 1.1986 1.3054 1.3011 1.2739 1.2968 5.0447 1.7153 3.8694 1.9656 2.5508 1.1253 2.5036 2.6014 2.6666 1.2168 1.0750 1.0833 1.0858 1.0819 1.0676 1.0818 1.0685 1.1059 1.0990 1.0563 1.0856 1.0454 1.0659 1.0662 1.1043 0.0013 0.0055 0.0071 0.0123 0.0224 0.0365 0.0472 0.0628 0.0841 0.0751 0.0914 0.1064 0.1646 0.0599 0.1285 0.0957 0.1985 0.2812 0.1897 0.1648 0.2565 0.2066 0.4496 0.4764 0.7664 0.1369 0.2552 0.6737 0.8615 0.3826 0.2019 0.6136 0.6410 0.2601 0.8002 1.4687 1.6888 0.4716 0.3737 1.1884 1.4340 3.1043 1.8150 2.7172 2.9570 1.5777 0.5932 1.1690 0.5155 1.5213 0.6987 1.3566 2.5891 1.1202 2.0994 1.1478 1.4257 2.4879 2.4617 1.2733 2.0068 2.8346 1.9817 1.9847 2.5102 1.2085 1.4026 1.3123 1.1435 1.0506 1.4736 1.6672 1.4734 1.6260 1.4412 1.2352 1.3676 1.3974 1.4022 1.4388 5.7712 1.9807 4.6724 2.4274 3.1919 1.4143 3.6150 3.8401 4.1228 1.9837 5.0610 5.5709 5.7273 5.7689 5.7155 5.8380 5.8889 6.2384 6.9149 6.6736 7.5981 7.5768 7.9579 8.1457 8.7731 0.6740 0.2710 2.9947 0.8399 8.6712 1.0591 10.4692 3.1666 5.8884 13.5269 7.0789 5.8472 4.6960 80.5458 4.0962 9.3767 10.1393 5.6927 69.3863 9.4129 82.2367 39.1144 52.2407 7.5892 30.3377 41.3520 78.5663 14.2944 6.9048 57.3989 62.3263 30.6028 26.2520 96.2540 32.8454 10.0884 16.3878 63.0703 49.6882 63.9711 13.5299 170.5691 115.0779 11.3020 161.7456 17.6810 27.1487 17.8705 207.0726 19.2205 71.2333 29.5937 13.4031 448.3487 302.4290 22.6536 119.0250 23.9025 5.5212 5.5705 108.3288 118.7223 61.0076 26.7569 29.1977 2.4930 9.4635 28.9864 13.3204 20.7526 39.7506 48.3131 2.3941 103.1987 6.5865 111.0022 4.7107 58.3059 19.0843 9.6679 7.9452 15.9938 20.9725 22.4235 167.2211 29.8080 246.1599 29.5667 441.9594 33.0529 1756.4970 14.3708 24.7461 11.4036 5.7413 45.0759 687.3510 6.6325 2.9596 107.9901 26.8622 65.1542 46.1328 77.8907 63.2102 15 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 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