Gaussian 09 GINC-KIMIK2072 CBGUSER 000253645 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 374.20049999999975 0 1 AuxInfo=1/0/N:28,26,24,17,27,19,25,22,21,16,20,14,13,23,18,15,12,11,10,9,8,7,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,18.2,19.2,20.2,22.1,23.1,24.1/rA:47OOOOO1O1O1NN2N2N2NCCCCCC3C3C3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s1s8s13;s1s14;s4s16;s8s10;s8s9;s9s18;s2s5;s3s6;s11s12s20;s21;s4s7;s22;s10s11;s25;s13;s14;s15;s16;s17;s17;s19;s24;s24;s24;s26;s26;s26;s27;s12;s12;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19385.inp" -scrdir="/scratch/" chk=000253645.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253645 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 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 21 22 24 24 24 25 26 26 26 27 28 28 28 15 16 13 21 14 22 17 25 21 22 25 15 18 19 19 20 18 27 23 27 23 43 44 14 15 29 16 30 31 17 32 33 34 20 35 23 24 26 36 37 38 28 39 40 41 42 45 46 47 1.428 1.4572 1.4425 1.3926 1.4452 1.3942 1.4515 1.3853 1.2036 1.2052 1.207 1.4834 1.4014 1.4436 1.3324 1.4076 1.3737 1.3611 1.3825 1.3698 1.3689 1.0074 1.0088 1.5483 1.5541 1.1173 1.5454 1.1159 1.1195 1.5298 1.1166 1.1073 1.1087 1.4374 1.0936 1.4269 1.4865 1.4836 1.1007 1.1029 1.1034 1.4864 1.1044 1.1024 1.1023 1.104 1.1023 1.1027 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 13 14 17 15 15 18 19 18 23 23 23 43 2 2 2 14 14 15 3 3 3 13 13 16 1 1 1 8 8 13 1 1 1 14 14 17 4 4 4 16 16 33 8 8 10 8 8 9 9 9 18 2 2 5 3 3 6 11 11 12 21 21 21 36 36 37 4 4 7 22 22 22 39 39 40 10 10 11 25 25 25 45 45 46 1 2 3 4 8 8 8 9 10 11 12 12 12 13 13 13 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 16 21 22 25 18 19 19 20 27 27 43 44 44 14 15 29 15 29 29 13 16 30 16 30 30 8 13 31 13 31 31 14 17 32 17 32 32 16 33 34 33 34 34 10 20 20 9 35 35 18 23 23 5 24 24 6 26 26 12 20 20 36 37 38 37 38 38 7 28 28 39 40 41 40 41 41 11 42 42 45 46 47 46 47 47 111.6681 118.0603 117.2196 118.2317 126.6893 126.9527 106.146 106.15 113.4586 118.7174 120.8407 120.2038 118.945 111.3478 103.2623 109.0989 104.6437 112.7268 115.3535 107.6275 108.0542 109.4013 106.2761 111.6532 113.5848 106.9079 107.5645 105.4562 112.0946 110.6669 113.6502 106.9987 109.3496 103.2034 113.0648 112.3088 111.3153 107.5797 110.4411 102.4996 112.7729 112.4265 110.5887 129.8698 105.6555 124.4727 111.8913 120.8902 127.2173 110.1519 132.8634 116.9843 121.9223 107.5801 130.4972 121.0005 108.2388 130.7575 118.5927 118.8642 122.5428 110.9981 112.4949 110.4527 108.2138 107.2729 107.1898 121.935 108.3954 129.6588 110.4094 112.6504 111.0079 107.2938 107.0903 108.1568 127.502 116.7392 115.7587 110.7872 110.6227 112.6505 107.0439 107.8966 107.6118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 15 21 21 21 13 13 22 22 22 14 14 25 25 25 17 17 18 18 18 19 19 19 15 15 19 19 15 15 18 18 20 20 19 19 27 27 18 18 27 27 23 23 43 43 44 44 2 2 2 15 15 15 29 29 29 2 2 2 14 14 14 29 29 29 3 3 3 13 13 13 30 30 30 1 1 1 14 14 14 32 32 32 8 8 10 10 9 9 18 18 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 7 7 7 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 15 15 15 16 16 16 13 13 13 21 21 14 14 14 22 22 17 17 17 25 25 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 18 18 27 27 23 23 27 27 23 23 23 23 14 14 14 14 14 14 14 14 14 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 20 20 20 20 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 28 8 13 31 14 17 32 14 15 29 5 24 13 16 30 6 26 16 33 34 7 28 1 13 31 1 13 31 10 20 10 20 9 35 9 35 8 35 18 23 8 20 11 42 12 20 10 42 11 20 11 20 3 16 30 3 16 30 3 16 30 1 8 31 1 8 31 1 8 31 1 17 32 1 17 32 1 17 32 4 33 34 4 33 34 4 33 34 9 23 9 23 11 12 11 12 36 37 38 36 37 38 39 40 41 39 40 41 45 46 47 45 46 47 -103.3113 17.2575 138.8639 -10.9238 111.8654 -129.5726 -91.2202 157.0032 33.8299 2.8999 -176.8954 140.3019 -105.3123 18.8098 4.6925 -175.8964 -100.7981 22.666 140.5073 -3.7388 177.3484 169.1627 51.5295 -76.4841 -16.8742 -134.5074 97.479 -4.8618 175.6444 -179.8423 0.6639 -175.727 4.6529 -0.7638 179.6161 0.5089 -179.9005 -0.0688 179.7005 -179.6527 -0.244 0.0113 179.9766 179.6769 -0.1571 0.1892 -179.7763 0.5779 -179.5946 179.3854 -0.7871 14.2066 -101.3584 134.2833 125.1046 9.5396 -114.8188 -108.7896 135.6455 11.2871 100.4291 -142.3301 -15.9166 -16.1957 101.0452 -132.5414 -140.6452 -23.4043 103.0092 -115.2184 124.3345 -2.6615 0.0576 -120.3895 112.6145 123.2118 2.7647 -124.2313 86.1219 -35.906 -161.769 -154.7801 83.192 -42.6711 -27.2614 -149.2893 84.8477 -0.3945 179.7952 -179.9233 0.2665 -179.8059 0.367 -0.049 -179.876 -135.5229 -14.1025 105.6225 44.7056 166.126 -74.149 106.4486 -13.4825 -134.9459 -74.2178 165.8512 44.3878 125.8816 -115.5743 4.9125 -52.9199 65.6242 -173.889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 282 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 47 47 47 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= 21321 NPrTT= 110391 LenC2= 17659 LenP2D= 53797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.10D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00029 0.00079 0.00226 0.00305 0.00555 0.00810 0.00926 0.01055 0.01240 0.01418 0.01690 0.01727 0.01841 0.01870 0.01963 0.02099 0.02102 0.02124 0.02334 0.02579 0.02883 0.03227 0.03482 0.03600 0.03977 0.04208 0.04464 0.04569 0.04789 0.05036 0.05123 0.05369 0.05550 0.05780 0.05982 0.06191 0.06957 0.07316 0.07351 0.07444 0.07463 0.07565 0.07630 0.07716 0.07817 0.08093 0.08303 0.10061 0.11466 0.12710 0.13688 0.14825 0.15078 0.15671 0.15861 0.15988 0.15999 0.16008 0.16013 0.16034 0.16053 0.16481 0.16621 0.16659 0.16908 0.17360 0.17507 0.19536 0.20351 0.22207 0.23062 0.23309 0.24039 0.24167 0.24847 0.24992 0.25004 0.25016 0.25086 0.25164 0.25253 0.25314 0.26149 0.26374 0.27425 0.28955 0.29930 0.31262 0.31665 0.31792 0.31898 0.31952 0.32783 0.32857 0.32936 0.33200 0.33264 0.33284 0.33348 0.33380 0.33407 0.33426 0.33526 0.33571 0.33724 0.33890 0.33973 0.34173 0.34356 0.35009 0.35257 0.35574 0.37032 0.37398 0.38157 0.39626 0.40426 0.42214 0.43474 0.44610 0.45993 0.46192 0.46398 0.46694 0.47889 0.49312 0.49735 0.51179 0.51746 0.53411 0.55771 0.90754 0.98899 1.02146 RFO step: Lambda=-1.33584383D-09. 1 2 0.00047168 0.00000042 0.00000041 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 2.75999 2.82506 2.79987 2.66062 2.77093 2.69122 2.80331 2.65769 2.35866 2.35339 2.36142 2.80469 2.65019 2.67266 2.54449 2.65970 2.58276 2.58546 2.60114 2.58484 2.58578 1.92333 1.92351 2.92893 2.91446 2.08115 2.91935 2.09201 2.08399 2.88733 2.08773 2.08663 2.08477 2.68303 2.05892 2.69495 2.85461 2.84464 2.07708 2.08562 2.08555 2.85413 2.08985 2.08104 2.07853 2.06731 2.07805 2.08858 2.08147 1.91354 2.04080 2.02324 2.04338 2.18332 2.23002 1.86177 1.82398 1.94778 2.06719 2.07801 2.09053 2.11464 1.93409 1.83049 1.92079 1.77694 1.99649 1.99448 1.96813 1.91273 1.90933 1.81223 1.89592 1.96491 1.91221 1.85439 1.88884 1.94112 1.91791 1.94747 1.83783 1.92271 1.87348 1.97638 1.92139 1.92745 1.92044 1.91334 1.83542 1.94457 1.91587 1.93121 2.24091 1.83412 2.20813 1.96296 2.12850 2.19171 1.94171 2.31077 2.03070 2.15073 1.91560 2.21684 2.13595 1.91964 2.22744 2.07593 2.07591 2.13135 1.91504 1.92079 1.92188 1.91866 1.91459 1.87250 2.15342 1.92265 2.20711 1.88106 1.94195 1.92047 1.88600 1.89925 1.93355 2.23664 2.02668 2.01986 1.91473 1.90526 1.93518 1.89798 1.93047 1.87938 -1.79153 0.30705 2.40065 0.09293 2.22967 -1.95413 -1.56659 2.81205 0.65909 0.03011 -3.10653 1.71237 -2.56152 -0.39945 0.15184 -2.97178 -1.73196 0.41241 2.48905 -0.07174 3.06461 3.06843 1.02360 -1.14164 -0.22792 -2.27276 1.84519 -0.11632 3.03196 -3.13037 0.01791 -3.03124 0.11573 -0.02169 3.12528 0.01527 -3.13194 -0.00327 3.13584 -3.13648 -0.00292 0.00309 -3.14118 3.13791 -0.00512 0.00085 -3.13807 -0.00366 3.13941 -3.14098 0.00209 0.74879 -1.32019 2.86823 2.68803 0.61905 -1.47572 -1.43481 2.77940 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1.91355 2.04081 2.02323 2.04339 2.18332 2.23002 1.86177 1.82398 1.94778 2.06719 2.07801 2.09053 2.11464 1.93410 1.83050 1.92079 1.77694 1.99648 1.99447 1.96814 1.91273 1.90934 1.81224 1.89590 1.96489 1.91222 1.85439 1.88884 1.94112 1.91790 1.94746 1.83784 1.92272 1.87349 1.97637 1.92139 1.92744 1.92044 1.91334 1.83542 1.94457 1.91586 1.93122 2.24091 1.83412 2.20813 1.96296 2.12850 2.19171 1.94171 2.31077 2.03070 2.15074 1.91561 2.21682 2.13594 1.91961 2.22748 2.07593 2.07591 2.13135 1.91503 1.92088 1.92180 1.91875 1.91449 1.87252 2.15342 1.92266 2.20709 1.88106 1.94193 1.92048 1.88598 1.89926 1.93355 2.23664 2.02668 2.01986 1.91473 1.90525 1.93520 1.89794 1.93047 1.87942 -1.79153 0.30706 2.40065 0.09289 2.22963 -1.95418 -1.56661 2.81202 0.65907 0.03022 -3.10629 1.71234 -2.56153 -0.39947 0.15182 -2.97181 -1.73195 0.41242 2.48907 -0.07174 3.06459 3.06846 1.02361 -1.14162 -0.22789 -2.27274 1.84522 -0.11630 3.03197 -3.13037 0.01791 -3.03124 0.11570 -0.02168 3.12526 0.01525 -3.13192 -0.00326 3.13584 -3.13647 -0.00291 0.00308 -3.14120 3.13790 -0.00510 0.00085 -3.13806 -0.00365 3.13939 -3.14096 0.00208 0.74875 -1.32024 2.86820 2.68800 0.61901 -1.47574 -1.43485 2.77935 0.68460 1.44238 -2.76105 -0.61268 -0.57425 1.50550 -2.62931 -2.73595 -0.65619 1.49218 -2.55697 1.62443 -0.54267 -0.45022 -2.55201 1.56408 1.59706 -0.50473 -2.67182 1.17975 -0.94615 -3.09158 -3.05058 1.10670 -1.03874 -0.88679 -3.01269 1.12506 -0.00954 3.13411 3.13857 -0.00096 -3.13390 0.00624 0.00510 -3.13795 -3.13696 -1.02339 1.03736 0.00996 2.12353 -2.09891 1.45378 -0.61095 -2.76079 -1.66866 2.54979 0.39995 2.82282 -1.38227 0.68544 -0.32424 1.75385 -2.46162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.002981 0.000472 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.079600e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 21 22 24 24 24 25 26 26 26 27 28 28 28 15 16 13 21 14 22 17 25 21 22 25 15 18 19 19 20 18 27 23 27 23 43 44 14 15 29 16 30 31 17 32 33 34 20 35 23 24 26 36 37 38 28 39 40 41 42 45 46 47 1.4605 1.495 1.4816 1.4079 1.4663 1.4241 1.4834 1.4064 1.2481 1.2454 1.2496 1.4842 1.4024 1.4143 1.3465 1.4075 1.3667 1.3682 1.3765 1.3678 1.3683 1.0178 1.0179 1.5499 1.5423 1.1013 1.5449 1.107 1.1028 1.5279 1.1048 1.1042 1.1032 1.4198 1.0895 1.4261 1.5106 1.5053 1.0991 1.1037 1.1036 1.5103 1.1059 1.1012 1.0999 1.094 1.0997 1.1052 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 13 14 17 15 15 18 19 18 23 23 23 43 2 2 2 14 14 15 3 3 3 13 13 16 1 1 1 8 8 13 1 1 1 14 14 17 4 4 4 16 16 33 8 8 10 8 8 9 9 9 18 2 2 5 3 3 6 11 11 12 21 21 21 36 36 37 4 4 7 22 22 22 39 39 40 10 10 11 25 25 25 45 45 46 1 2 3 4 8 8 8 9 10 11 12 12 12 13 13 13 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 16 21 22 25 18 19 19 20 27 27 43 44 44 14 15 29 15 29 29 13 16 30 16 30 30 8 13 31 13 31 31 14 17 32 17 32 32 16 33 34 33 34 34 10 20 20 9 35 35 18 23 23 5 24 24 6 26 26 12 20 20 36 37 38 37 38 38 7 28 28 39 40 41 40 41 41 11 42 42 45 46 47 46 47 47 109.638 116.929 115.923 117.0772 125.095 127.7707 106.6714 104.5062 111.5994 118.4415 119.061 119.7787 121.1599 110.8152 104.8796 110.0534 101.8112 114.3904 114.2754 112.7653 109.5911 109.3966 103.8332 108.628 112.5811 109.5616 106.2485 108.2225 111.2177 109.8882 111.5817 105.2999 110.1632 107.3427 113.2382 110.0873 110.4348 110.033 109.6263 105.1619 111.4156 109.771 110.6501 128.3947 105.0876 126.5165 112.4694 121.9541 125.5757 111.2518 132.3973 116.3507 123.2279 109.756 127.0154 122.3809 109.987 127.6228 118.9419 118.9408 122.1172 109.7234 110.053 110.1156 109.9311 109.698 107.2866 123.3817 110.1597 126.4579 107.7766 111.2653 110.0346 108.0597 108.8192 110.7843 128.1501 116.1205 115.7292 109.7062 109.1636 110.8775 108.746 110.6079 107.6805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 15 21 21 21 13 13 22 22 22 14 14 25 25 25 17 17 18 18 18 19 19 19 15 15 19 19 15 15 18 18 20 20 19 19 27 27 18 18 27 27 23 23 43 43 44 44 2 2 2 15 15 15 29 29 29 2 2 2 14 14 14 29 29 29 3 3 3 13 13 13 30 30 30 1 1 1 14 14 14 32 32 32 8 8 10 10 9 9 18 18 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 7 7 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 15 15 15 16 16 16 13 13 13 21 21 14 14 14 22 22 17 17 17 25 25 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 18 18 27 27 23 23 27 27 23 23 23 23 14 14 14 14 14 14 14 14 14 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 20 20 20 20 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 8 13 31 14 17 32 14 15 29 5 24 13 16 30 6 26 16 33 34 7 28 1 13 31 1 13 31 10 20 10 20 9 35 9 35 8 35 18 23 8 20 11 42 12 20 10 42 11 20 11 20 3 16 30 3 16 30 3 16 30 1 8 31 1 8 31 1 8 31 1 17 32 1 17 32 1 17 32 4 33 34 4 33 34 4 33 34 9 23 9 23 11 12 11 12 36 37 38 36 37 38 39 40 41 39 40 41 45 46 47 45 46 -102.647 17.5926 137.5469 5.3243 127.7504 -111.9634 -89.759 161.1186 37.7633 1.725 -177.9908 98.1113 -146.7643 -22.8865 8.6998 -170.2702 -99.2342 23.6295 142.6122 -4.1102 175.5894 175.8083 58.6479 -65.4112 -13.0589 -130.2193 105.7216 -6.6647 173.7187 -179.3573 1.0261 -173.6774 6.6309 -1.2427 179.0656 0.8746 -179.447 -0.1874 179.6702 -179.7069 -0.1675 0.1773 -179.9761 179.7888 -0.2931 0.0489 -179.7982 -0.2099 179.8748 -179.9649 0.1198 42.9026 -75.6411 164.3374 154.0126 35.469 -84.5525 -82.2083 159.248 39.2265 82.6405 -158.199 -35.1058 -32.9031 86.2573 -150.6495 -156.7598 -37.5994 85.4939 -146.505 93.0721 -31.0947 -25.7984 -146.2213 89.6119 91.5035 -28.9194 -153.0862 67.5938 -54.2118 -177.1356 -174.7874 63.4071 -59.5168 -50.8103 -172.6158 64.4603 -0.5461 179.5713 179.8278 -0.0548 -179.5593 0.356 0.2926 -179.7921 -179.8359 -58.7468 59.3244 0.4618 121.551 -120.3779 83.3133 -34.9884 -158.1651 -95.5884 146.1098 22.9332 161.7723 -79.1584 39.3097 -18.5395 100.5298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 374.20049999999975 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5.341418 2.540141 1.815356 0.000000 2.599944 5.205828 5.417686 3.713303 6.854275 5.995352 2.180806 2.195090 2.169587 4.594555 5.613861 5.273977 4.099365 3.998487 2.913142 3.429073 3.290206 3.297091 1.089535 3.240248 6.490365 6.236396 4.627544 7.571823 3.178631 7.661393 5.527240 4.471072 4.588567 3.767539 3.549672 4.378223 2.570946 4.290088 0.000000 6.243421 3.335540 4.734647 8.202845 2.633246 6.111131 9.396649 6.906721 9.161914 6.515927 8.851695 10.708048 4.595993 5.307411 5.700019 5.992156 7.423636 7.185615 8.224477 8.595838 2.147254 5.228014 9.347768 1.099143 9.120490 4.989966 7.523011 9.951735 4.694204 6.175129 5.535682 5.551306 8.036773 7.533279 8.540189 0.000000 5.089151 2.645394 4.095813 6.791143 3.181416 6.026711 8.133738 6.310201 8.597944 6.575447 9.026325 10.599164 4.064057 4.571655 4.913892 4.827057 6.242754 6.922767 7.487135 8.293391 2.154833 5.015871 9.270262 1.103664 7.708503 4.968494 7.781859 8.390190 4.580160 5.608990 4.756328 4.172630 6.992180 6.411739 7.594693 1.803676 0.000000 5.325297 2.650817 4.986370 7.629499 3.176421 6.587097 8.531673 5.995606 8.261132 5.751912 8.141399 9.913838 4.048126 5.085158 4.729276 5.487109 7.006431 6.335026 7.298629 7.743261 2.155598 5.813662 8.557278 1.103627 8.326459 5.992240 6.837606 9.082043 4.300768 6.014922 4.273793 5.098752 7.559258 7.371620 7.601737 1.801070 1.777624 0.000000 6.297465 4.354547 2.828370 7.268926 2.761957 3.010141 8.707219 6.787333 8.621738 6.746893 8.700965 10.154963 4.507155 4.096406 6.007428 5.265394 6.099558 7.103138 7.808494 8.227232 3.516383 2.122620 8.973244 4.304158 8.459484 1.105901 7.653328 9.569229 4.445119 4.449102 6.584511 5.134986 6.598875 5.671197 8.062050 4.151518 4.464890 5.339594 0.000000 6.032172 4.742341 2.512603 6.279935 3.963806 3.287678 8.047315 7.029968 8.796373 7.588184 9.588959 10.743918 4.864146 3.971577 6.165483 4.735513 5.289080 7.648031 7.840826 8.685392 4.297241 2.163604 9.624181 4.958332 7.598378 1.101239 8.635241 8.576163 5.153918 4.393895 6.844095 4.427632 5.966818 4.645319 7.853988 5.029422 4.720400 6.016184 1.786291 0.000000 6.922368 5.632909 3.322400 7.293467 4.316869 2.673109 8.775573 7.377704 8.894301 7.579694 9.264147 10.422694 5.424923 4.572939 6.817199 5.678941 6.084202 7.734233 8.161523 8.647389 5.077271 2.147151 9.384206 5.991287 8.528794 1.099912 8.408107 9.674616 5.378139 4.599329 7.592914 5.678876 6.495558 5.402465 8.331486 5.924566 6.033564 7.018709 1.793767 1.811676 0.000000 6.595116 5.737639 7.014502 9.239539 5.552135 6.517128 8.655108 4.552259 5.196947 2.094412 2.089731 4.452511 5.020359 6.173397 5.168486 7.181938 8.100210 3.257650 5.497259 3.812005 5.907734 7.033525 3.326149 6.989230 9.367248 8.077095 1.093972 10.678021 4.090130 5.935194 5.154397 7.896147 7.682553 8.657534 6.552582 7.368448 7.870177 6.786948 7.712320 8.879737 8.579127 0.000000 7.947835 8.729376 9.290385 9.793923 9.138080 8.434652 8.291376 5.586455 4.119448 4.796215 2.548354 1.017783 7.503892 8.079157 6.985587 8.658462 8.859548 4.482266 5.354320 3.356888 9.401483 9.311568 2.064263 10.671638 9.412321 10.687382 3.908361 10.695532 6.907930 7.396214 7.256072 9.680307 7.967459 9.511633 6.287217 11.282448 11.301147 10.529062 10.745822 11.444636 11.018438 4.564499 0.000000 6.959706 8.304896 8.682781 8.472097 9.054187 8.026576 6.776051 4.782662 2.813511 4.846260 3.288054 1.017876 6.999085 7.365666 6.260126 7.690518 7.679398 4.048748 4.153790 2.651977 9.181590 8.853729 2.071688 10.466615 7.953646 10.315511 4.425003 9.189824 6.633836 6.662914 6.637124 8.746900 6.714478 8.384328 4.926623 11.198551 10.942073 10.367030 10.522088 10.954079 10.691552 5.350777 1.773144 0.000000 5.103294 7.943077 7.737968 3.317880 9.941449 9.017866 2.644372 6.555281 6.670742 9.036456 10.262299 9.676079 7.442073 6.838285 6.402307 5.406687 4.588552 7.856244 5.753305 7.882331 9.254057 8.832667 9.230398 9.860892 2.147196 9.904771 10.110480 1.099656 8.352977 6.997460 6.768792 5.601005 4.621837 5.267805 4.672816 10.894731 9.361333 9.944470 10.528626 9.580907 10.599854 11.084099 10.686468 9.097532 0.000000 4.233617 6.771882 6.853446 2.806040 8.873433 8.505434 3.053762 6.153788 6.868449 8.537409 10.124299 9.949787 6.565413 6.081583 5.613520 4.550251 4.147054 7.528531 5.721162 7.869576 8.047234 8.105270 9.276143 8.458870 2.144436 9.045395 9.741794 1.105231 7.581331 6.512318 5.838677 4.455449 4.539827 4.861334 4.734650 9.495639 7.870498 8.515619 9.561592 8.628704 9.858143 10.618577 10.960534 9.532979 1.792194 0.000000 5.048414 7.560471 6.952282 2.529838 9.409772 8.396047 3.267308 6.916985 7.448443 9.355087 10.854138 10.529887 7.208159 6.359056 6.485719 4.889056 3.992038 8.292166 6.366455 8.538602 8.737745 8.041177 9.937736 9.267603 2.163348 8.920783 10.536105 1.101466 8.195609 6.634187 6.955763 4.827438 4.390346 4.377249 5.324710 10.233168 8.632156 9.511879 9.611136 8.444921 9.591606 11.442587 11.546603 10.041899 1.809726 1.781633 0.000000 0.1771419 0.1476092 0.0986340 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= 300 300 301 301 301 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 21321 NPrTT= 110391 LenC2= 17732 LenP2D= 53963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.45D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 301 301 302 302 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1419.19499924584 -1419.03483158236 0.160167663486 -1419.50184484877 -0.467013266411 -1419.56705836940 -0.065213520633 -1419.68920236264 -0.122143993243 -1419.69515403456 -0.005951671916 -1419.69586756683 -0.000713532268 -1419.69599463146 -0.000127064632 -1419.69601395534 -0.000019323880 -1419.69608562647 -0.000071671134 -1419.69608953638 -0.000003909905 -1419.69608736554 0.000002170840 -1419.69609040409 -0.000003038555 -1419.69609050564 -0.000000101548 -1419.69609050847 -0.000000002832 -1419.69609050879 -0.000000000315 -1419.69609050890 -0.000000000107 -1419.69609051 17 1.414496664833e+03 -8.858265230918e+03 3.255903512621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 402653184 MDV= 402445435 LenX= 402445435 LenY= 402343870 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. 1.51505346e+00 -1.85232258e-01 9.72176428e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002677226 0.004415829 0.017206409 -0.000495919 0.002035379 0.017477923 -0.001642804 -0.010725299 0.011233212 0.016892261 -0.000449598 0.000310523 -0.007677577 -0.017918674 -0.066459630 0.011942167 0.030699098 -0.061207273 -0.063311233 0.021273411 0.005298111 -0.009721603 0.008892423 -0.005770356 -0.008263405 0.008001185 -0.004719896 0.010667406 -0.001580967 0.005606507 -0.000248418 0.002492247 -0.000086983 0.004778856 -0.001163835 0.002908278 -0.014650648 0.004583475 -0.001842171 -0.002194244 0.004997309 -0.004641048 -0.012172627 0.005198893 0.002447305 0.003511565 0.003192980 -0.003995853 0.007200568 -0.004834792 -0.013750903 -0.012761351 0.003724276 -0.006469468 0.004408036 -0.019030432 0.005017901 0.009663738 -0.007341959 0.005807676 0.009079150 0.016220942 0.053002470 -0.007197501 -0.022612686 0.046543820 -0.000866537 -0.005974070 -0.000984844 0.002114087 -0.016331520 0.014075569 0.051016330 -0.013503924 -0.003603985 0.015495859 -0.016466312 0.003660138 -0.003571158 0.002988557 -0.001780888 0.014412693 0.012926912 0.010550964 0.004344181 0.005156355 0.007164701 0.000215436 0.001009904 0.007710881 -0.001499722 -0.002464170 -0.012871379 -0.000873722 -0.000028179 -0.013012226 0.001234971 -0.003624540 0.000331143 -0.005320167 -0.004517257 0.001688338 -0.003747189 -0.000351397 -0.002654020 -0.000355005 -0.001851110 -0.002588855 -0.000776193 0.002195808 -0.003659528 -0.001513865 -0.000853829 -0.001765127 -0.000536131 0.000571219 -0.002067226 -0.002497020 0.002985040 -0.001743199 0.000272694 0.000763077 -0.002584366 0.003056594 0.005675525 0.001610548 -0.007619749 -0.005373520 -0.004120526 0.005006066 0.006937531 0.002597673 -0.002499755 0.001338141 0.000375106 -0.002395592 0.000511993 0.001321505 -0.003580750 -0.001789436 -0.001566953 0.066459630 0.014229592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1419.72568051222 -1419.72570907502 -0.000028562798 -1419.72570901790 0.000000057124 -1419.72570908775 -0.000000069848 -1419.72570908915 -0.000000001402 -1419.72570908966 -0.000000000515 -1419.72570908968 -0.000000000016 -1419.72570908961 0.000000000071 -1419.72570909 8 1.413566650654e+03 -8.845032953929e+03 3.249851500399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 402653184 MDV= 402445435 LenX= 402445435 LenY= 402343870 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. (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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0.065786 0.078756 0.080884 0.090812 0.096817 0.100966 0.101882 0.107207 0.109377 0.111910 0.115715 0.117925 0.124701 0.125895 0.130471 0.134857 0.139024 0.143942 0.147555 0.152157 0.154554 0.155224 0.159035 0.163059 0.164175 0.167707 0.171372 0.173433 0.180712 0.184099 0.192734 0.200440 0.206790 0.210797 0.218176 0.219707 0.227789 0.236846 0.240870 0.243739 0.246888 0.250104 0.251619 0.256048 0.256780 0.260736 0.265834 0.272057 0.273614 0.282724 0.286826 0.295837 0.296726 0.303663 0.308992 0.313507 0.316058 0.331485 0.335129 0.342981 0.346749 0.349548 0.351882 0.364810 0.368175 0.370999 0.376281 0.379345 0.385130 0.389980 0.396982 0.402430 0.407424 0.413950 0.415543 0.429052 0.433447 0.444307 0.448085 0.468321 0.472311 0.478437 0.485161 0.489842 0.495590 0.496665 0.515661 0.517815 0.535758 0.537728 0.550318 0.553138 0.566568 0.577569 0.587518 0.591815 0.601979 0.616469 0.617294 0.631588 0.633650 0.645901 0.657009 0.663422 0.669341 0.691514 0.698184 0.705795 0.715134 0.735103 0.745667 0.746586 0.756460 0.773689 0.779696 0.788567 0.809208 0.829836 0.841541 0.845137 0.847641 0.850030 0.866980 0.875044 0.882186 0.889491 0.897029 0.901041 0.907222 0.925194 0.930944 0.945026 0.959766 0.970922 0.973632 0.998488 1.009876 1.018391 1.022015 1.041903 1.049735 1.060340 1.062317 1.069905 1.075905 1.088260 1.092113 1.097427 1.105308 1.116567 1.124773 1.138377 1.176760 1.183410 1.186914 1.193185 1.201990 1.216043 1.245099 1.259040 1.286336 1.321086 1.333037 1.353280 1.402472 1.416493 1.471811 1.478933 1.482865 1.562897 1.618416 1.658067 1.691318 1.737587 1.752687 1.777623 1.862592 22.347564 22.353250 22.364746 22.368449 22.415983 22.466686 22.505793 22.507251 22.562310 22.583761 22.597055 22.599459 22.600168 22.606472 22.626505 22.716226 31.451075 31.493055 31.526517 31.547440 31.569523 41.491642 41.499798 41.503095 41.513666 41.520361 41.537179 41.560907 29.115492 29.115234 29.115847 29.116704 29.116842 29.116738 29.116763 22.044019 22.045864 22.046090 22.047148 22.046361 15.957997 15.957864 15.958402 15.959149 15.956484 15.956989 15.956464 15.957781 15.952803 15.957304 15.955113 15.956523 15.950934 15.954677 15.954834 15.954614 2.399299 2.523930 2.481081 2.278114 2.405698 2.375718 2.830815 2.734424 1.863500 1.951195 2.056370 2.132800 1.796056 1.700783 1.583735 1.831301 1.604171 1.582881 1.680826 1.739559 1.783043 1.745249 1.812681 1.545372 1.680723 1.612761 1.572689 1.605278 1.814052 1.409890 1.482719 1.538078 1.577155 1.682670 1.562964 1.688955 1.734301 1.532480 1.656892 1.324443 1.555580 1.657436 1.540863 1.890525 1.392794 1.464515 1.458917 1.591430 1.468637 1.348327 1.290384 1.565333 1.378285 1.583080 1.438997 1.561978 1.851393 2.051308 1.515325 2.102264 2.052831 2.240149 2.393583 2.382043 2.271130 2.034625 1.806794 2.274824 2.365200 2.407496 1.683395 2.377563 1.939712 1.928630 1.662294 2.224083 1.770765 2.256220 2.268943 1.881005 2.043744 2.248728 2.377218 2.222587 1.799993 1.605263 1.717954 1.838234 1.463680 1.780311 1.694606 1.597448 1.569769 1.739795 1.349765 1.465906 1.622270 1.550431 1.384585 1.420520 1.362359 1.533521 1.786416 1.564394 1.609721 1.590116 1.685191 1.611617 1.237069 1.533567 1.991782 1.486038 1.779554 1.903316 1.892362 1.827808 1.898931 1.787711 1.819654 1.622029 1.699772 1.966604 1.592124 1.576137 1.471878 1.584937 1.605154 1.427661 1.436967 1.435824 1.507337 1.419936 1.702913 1.651208 1.664378 1.676367 1.626926 1.754055 1.745005 1.640378 1.782770 1.719136 2.085435 1.633528 2.158352 1.838999 2.269839 2.323715 2.278561 2.375065 2.132767 1.821944 2.071555 2.060220 1.956592 2.175171 2.281463 2.018879 2.203774 2.093497 2.005115 2.168703 2.155192 2.218791 2.228042 2.721971 2.401181 2.926282 2.402730 2.714057 2.950666 2.106219 2.600831 2.006953 1.949790 2.611916 2.093032 1.987546 3.039974 2.580281 2.519374 2.300129 2.491716 2.406393 2.383654 2.554071 2.553011 2.304272 2.347566 2.266029 2.264751 2.497472 2.172297 2.333390 2.314697 2.531244 2.530321 2.559352 2.560059 2.556591 2.625551 2.682241 2.769365 2.774401 2.800534 2.878198 2.880616 2.678083 2.749574 2.766647 2.957083 2.833605 2.804154 2.854854 2.794872 2.692045 2.871027 2.777728 2.889065 2.799945 2.845729 2.838387 2.821266 2.834876 2.819962 2.625808 2.719288 2.860191 2.796683 2.795950 2.786442 2.758942 2.747357 2.848405 2.762907 2.951276 2.719017 3.029703 2.913134 2.750901 2.754864 2.698688 2.998823 3.207215 2.810986 3.233334 3.504617 3.170929 3.281144 3.539979 3.625257 3.527610 3.927965 3.719349 4.221641 5.089200 5.145016 5.109846 4.979108 5.066625 5.193816 5.398458 57.406762 57.405833 57.404614 57.405446 57.413560 57.402460 57.400584 57.406722 57.401417 57.401670 57.388124 57.387583 57.389098 57.389175 57.374589 57.395694 80.071598 80.072798 80.070869 80.070029 80.068871 105.847414 105.845551 105.847292 105.847736 105.845618 105.842103 105.839826 1.413566650654D+03 PT38757.200S 2018-02-12T13:35:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.240504 -0.261541 -0.264582 -0.243036 -0.202567 -0.204758 -0.216927 -0.235523 -0.076240 -0.053355 -0.067096 -0.606927 -0.112866 -0.117369 -0.113758 -0.077842 -0.373113 0.132296 -0.228052 -0.097949 0.326807 0.320121 0.155098 -0.787401 0.312427 -0.782167 -0.366174 -0.774268 0.324562 0.283339 0.293967 0.275489 0.264149 0.257381 0.354417 0.240605 0.263025 0.256094 0.260670 0.259624 0.248365 0.239698 0.330949 0.342241 0.249504 0.251482 0.261706 0.00000 -18.77614 -18.77336 -14.06885 -14.02291 -14.00235 -14.00180 -13.99469 -10.04666 -10.04614 -10.04397 -10.02190 -9.99341 -9.99095 -9.98754 -9.98335 -9.97539 -9.97421 -9.96335 -9.95955 -9.93524 -9.91954 -9.91615 -9.91546 -1.03062 -1.01960 -1.01950 -0.98830 -0.95329 -0.94835 -0.94660 -0.94306 -0.90066 -0.86040 -0.82481 -0.79079 -0.75941 -0.73842 -0.70814 -0.70069 -0.69122 -0.68912 -0.64963 -0.61385 -0.60058 -0.58841 -0.57772 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0.31351 0.31606 0.33149 0.33513 0.34298 0.34675 0.34955 0.35188 0.36481 0.36817 0.37100 0.37628 0.37934 0.38513 0.38998 0.39698 0.40243 0.40742 0.41395 0.41554 0.42905 0.43345 0.44431 0.44808 0.46832 0.47231 0.47844 0.48516 0.48984 0.49559 0.49666 0.51566 0.51781 0.53576 0.53773 0.55032 0.55314 0.56657 0.57757 0.58752 0.59181 0.60198 0.61647 0.61729 0.63159 0.63365 0.64590 0.65701 0.66342 0.66934 0.69151 0.69818 0.70580 0.71513 0.73510 0.74567 0.74659 0.75646 0.77369 0.77970 0.78857 0.80921 0.82984 0.84154 0.84514 0.84764 0.85003 0.86698 0.87504 0.88219 0.88949 0.89703 0.90104 0.90722 0.92519 0.93094 0.94503 0.95977 0.97092 0.97363 0.99849 1.00988 1.01839 1.02201 1.04190 1.04973 1.06034 1.06232 1.06991 1.07590 1.08826 1.09211 1.09743 1.10531 1.11657 1.12477 1.13838 1.17676 1.18341 1.18691 1.19319 1.20199 1.21604 1.24510 1.25904 1.28634 1.32109 1.33304 1.35328 1.40247 1.41649 1.47181 1.47893 1.48287 1.56290 1.61842 1.65807 1.69132 1.73759 1.75269 1.77762 1.86259 22.34756 22.35325 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1.17416 0.81432 0.72649 0.72164 0.93612 0.92439 0.88845 0.21032 0.19418 0.17007 1.17471 0.81403 0.81693 0.21749 0.82215 0.77814 0.81556 0.06747 0.07827 0.09416 1.17415 0.81433 0.72709 0.72362 0.91096 0.88389 0.95795 0.18601 0.17580 0.21814 1.17447 0.81423 0.78227 0.47159 0.83838 0.93729 0.77870 0.19639 0.16145 0.21096 1.17416 0.81434 0.72783 0.71518 0.93011 0.92704 0.89114 0.19801 0.20025 0.17350 0.50187 0.13678 0.50420 0.21336 0.51116 0.19221 0.51157 0.22515 0.50624 0.24449 0.51127 0.24229 0.49913 0.14856 0.50517 0.24824 0.50250 0.24600 0.50213 0.24323 0.49785 0.22257 0.50478 0.25158 0.50468 0.24748 0.51553 0.24073 0.48690 0.18078 0.48644 0.16786 0.50459 0.24683 0.50120 0.24305 0.50406 0.24570 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 O O O O O O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.252708 -0.262322 -0.270084 -0.248141 -0.245997 -0.222697 -0.253680 -0.217902 -0.083525 -0.060775 -0.063082 -0.610206 -0.145265 -0.090812 -0.117169 -0.062901 -0.339215 0.147023 -0.237985 -0.099231 0.329679 0.321185 0.162251 -0.760137 0.321089 -0.771950 -0.365722 -0.751568 0.361354 0.282438 0.296628 0.263287 0.249272 0.246437 0.352308 0.246588 0.251497 0.254644 0.279576 0.243634 0.247844 0.243734 0.332316 0.345706 0.248586 0.255754 0.250247 0.00000 1.67566556e+00 -1.72573982e-01 1.10997936e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2591 -0.4386 2.8213 5.1276 -146.6390 -153.7959 -158.4904 -9.2923 6.0268 -9.3662 6.3361 -0.8208 -5.5153 -9.2923 6.0268 -9.3662 59.5805 -46.0656 87.7943 58.3200 52.3141 -23.1895 6.9066 20.7496 56.3410 61.4955 -6458.4859 -5677.1123 -2178.5622 -40.5013 -561.8647 282.3109 -272.4233 -651.4886 -289.2226 -1654.6569 -1266.2373 -1094.9022 -179.8481 -58.4646 20.7059 0 -1419.7257091 3.816E-9 4.218E-6 4.7107144,-0.6102361,-4.1004783,-6.9085788,4.4807896,-6.9635087 C01 [X(C16H19N5O7)] 1.6756656 -0.172574 1.1099794 @ 0.000001444 -0.000001522 -0.000001253 -0.000001299 -0.000008167 -0.000009308 0.000000165 0.000009301 0.000016911 -0.000004665 0.000005958 0.000004764 0.000000371 -0.000004705 -0.000008175 0.000006504 0.000001033 0.000007607 -0.000005701 0.000001433 0.000001820 -0.000001312 -0.000000964 0.000000962 -0.000002152 -0.000001130 0.000000346 0.000001229 -0.000000273 -0.000000427 0.000001299 -0.000003294 -0.000002204 -0.000000011 -0.000001477 -0.000002080 0.000003453 -0.000005229 0.000003847 0.000001612 -0.000003925 -0.000001749 0.000000852 0.000002268 -0.000000523 -0.000004743 0.000002102 0.000003792 0.000000217 0.000001898 0.000000885 0.000000635 -0.000001629 -0.000001626 0.000000255 -0.000001719 -0.000000174 -0.000000413 -0.000000287 -0.000002735 0.000001341 0.000015741 0.000008809 -0.000000599 -0.000006816 -0.000025330 0.000000677 0.000000305 -0.000000606 0.000001416 0.000001446 0.000001683 0.000003544 -0.000005268 0.000000728 0.000002231 0.000007808 0.000001254 -0.000001304 -0.000000662 -0.000004572 -0.000004506 -0.000004550 0.000009253 0.000000453 0.000000598 -0.000001881 0.000000788 0.000001384 0.000000835 -0.000000797 -0.000001583 -0.000001082 0.000000128 0.000000862 0.000001073 -0.000000725 0.000001124 0.000002225 -0.000000599 0.000001134 0.000002633 -0.000001775 -0.000000509 0.000001455 0.000001878 -0.000001636 -0.000002944 0.000000580 -0.000002030 -0.000001582 -0.000000472 -0.000003055 -0.000003472 0.000003147 0.000001138 0.000000300 0.000001413 0.000002367 0.000000939 0.000002905 0.000001991 -0.000000388 0.000001887 -0.000001942 -0.000003866 0.000000503 -0.000001671 -0.000002354 -0.000000101 -0.000001146 -0.000001099 -0.000002845 0.000001425 0.000002645 -0.000004314 0.000001185 0.000001709 -0.000002592 0.000002690 0.000002956 374.20049999999975 AuxInfo=1/0/N:28,26,24,17,27,19,25,22,21,16,20,14,13,23,18,15,12,11,10,9,8,7,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,18.2,19.2,20.2,22.1,23.1,24.1/rA:47OOOOO1O1O1NN2N2N2NCCCCCC3C3C3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s1s8s13;s1s14;s4s16;s8s10;s8s9;s9s18;s2s5;s3s6;s11s12s20;s21;s4s7;s22;s10s11;s25;s13;s14;s15;s16;s17;s17;s19;s24;s24;s24;s26;s26;s26;s27;s12;s12;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000253645 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H19N5O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.20049999999975 0 1 AuxInfo=1/0/N:28,26,24,17,27,19,25,22,21,16,20,14,13,23,18,15,12,11,10,9,8,7,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,18.2,19.2,20.2,22.1,23.1,24.1/rA:47OOOOO1O1O1NN2N2N2NCCCCCC3C3C3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s1s8s13;s1s14;s4s16;s8s10;s8s9;s9s18;s2s5;s3s6;s11s12s20;s21;s4s7;s22;s10s11;s25;s13;s14;s15;s16;s17;s17;s19;s24;s24;s24;s26;s26;s26;s27;s12;s12;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21688.inp" -scrdir="/scratch/" chk=000253645-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 000253645 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 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000204 0.000054 0.095626 0.025230 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.073552e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2761.8891130488 318 748 318 103 103 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 47 47 47 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 0 374.20049999999975 AuxInfo=1/0/N:28,26,24,17,27,19,25,22,21,16,20,14,13,23,18,15,12,11,10,9,8,7,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,18.2,19.2,20.2,22.1,23.1,24.1/rA:47OOOOO1O1O1NN2N2N2NCCCCCC3C3C3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s1s8s13;s1s14;s4s16;s8s10;s8s9;s9s18;s2s5;s3s6;s11s12s20;s21;s4s7;s22;s10s11;s25;s13;s14;s15;s16;s17;s17;s19;s24;s24;s24;s26;s26;s26;s27;s12;s12;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.989580 0.000000 3.635893 2.827125 0.000000 2.988363 5.376879 4.522927 0.000000 5.007069 2.337965 3.001263 7.041514 0.000000 5.111298 4.469849 2.340669 5.906121 3.727073 0.000000 3.228582 6.179781 5.891700 2.339526 7.975844 6.806155 0.000000 2.405719 3.700637 4.539356 4.855462 5.098001 5.010768 4.151914 0.000000 4.195809 5.985967 6.373232 5.765363 7.179591 6.294435 4.214342 2.295420 0.000000 4.515109 4.125835 5.411439 7.175058 4.595635 5.328814 6.635871 2.493119 3.651609 0.000000 6.476338 6.568422 7.480576 8.815451 6.812277 6.833488 7.778429 4.102977 3.779430 2.460677 0.000000 7.008764 7.990182 8.515432 8.798942 8.568113 7.795722 7.274703 4.685358 3.104898 4.239356 2.364300 0.000000 2.402548 1.481627 2.512204 4.848451 2.776961 3.618785 5.326846 2.497642 4.695919 3.195121 5.502004 6.729883 0.000000 2.416669 2.495906 1.466312 3.859674 3.412470 2.750928 4.745377 3.112205 4.948574 4.348213 6.374586 7.249100 1.549920 0.000000 1.460524 2.397366 3.700818 4.365883 4.230993 4.819124 4.302505 1.484180 3.725662 3.110698 5.235617 6.121302 1.542267 2.399877 0.000000 1.494959 3.019877 2.460841 2.467389 4.613252 4.108926 3.599538 3.294174 4.996225 5.177914 7.165644 7.737243 2.435941 1.544854 2.415706 0.000000 2.478726 4.528254 3.324684 1.483449 5.909173 4.464684 2.784327 3.964771 5.036425 6.098619 7.749871 7.901475 3.753688 2.565870 3.560562 1.527909 0.000000 3.753145 4.309035 5.276939 6.212003 5.223590 5.285456 5.404753 1.402419 2.333534 1.366739 2.723234 3.695969 3.127583 3.979530 2.561825 4.528440 5.216052 0.000000 2.865104 4.941698 5.363316 4.571395 6.395654 5.696418 3.261471 1.414311 1.346488 3.597945 4.528648 4.357595 3.721919 3.902993 2.602780 3.735689 3.880712 2.259446 0.000000 4.592005 5.660754 6.317829 6.640709 6.552351 6.053691 5.395743 2.240351 1.407453 2.488612 2.414175 2.445621 4.398189 4.970119 3.681775 5.374518 5.723977 1.419796 2.177923 0.000000 4.352604 1.407938 3.050887 6.511269 1.248149 4.436289 7.486492 4.837725 7.074187 4.690226 7.084932 8.758008 2.463124 3.284569 3.696608 4.128640 5.571513 5.184957 6.140785 6.570965 0.000000 4.843768 3.860982 1.424135 5.590005 3.158925 1.245361 6.841878 5.253991 6.857042 5.720271 7.544521 8.626672 3.380602 2.450310 4.702811 3.697720 4.266776 5.721673 6.052730 6.667611 3.714868 0.000000 5.968101 6.682088 7.376964 8.039862 7.250830 6.802668 6.757719 3.573973 2.592577 2.871695 1.376466 1.368337 5.467182 6.127431 4.936745 6.704578 7.069160 2.418071 3.588619 1.426107 7.418211 7.541812 0.000000 5.224564 2.387885 4.186801 7.273479 2.471835 5.806859 8.395984 6.020236 8.304474 5.889233 8.303686 10.036452 3.771687 4.554543 4.736145 5.084734 6.559526 6.423025 7.306854 7.830107 1.510596 4.933342 8.682517 0.000000 3.270813 6.089756 5.650022 1.406390 7.934443 6.876348 1.249607 4.826028 5.307305 7.295272 8.700389 8.396686 5.462213 4.726894 4.604300 3.348481 2.465338 6.175601 4.211363 6.378819 7.356932 6.708465 7.777495 8.125417 0.000000 6.031787 4.602980 2.399931 6.599818 3.448500 2.470979 8.120196 6.647341 8.344731 6.937190 8.819059 10.044419 4.531605 3.751364 5.937903 4.826810 5.425232 7.090839 7.510213 8.106796 4.069477 1.505321 8.932504 4.965599 7.836108 0.000000 5.820610 5.425962 6.580826 8.384249 5.575259 6.136305 7.657134 3.624635 4.103797 1.368167 1.367841 3.605200 4.511515 5.574865 4.448546 6.469538 7.279457 2.261981 4.456395 2.718400 5.833483 6.695305 2.357762 7.008481 8.428911 7.881685 0.000000 4.394621 7.101163 6.813063 2.392317 9.070838 8.237687 2.466918 6.134319 6.594697 8.596096 10.032644 9.677960 6.690946 6.019273 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4.209786 6.030887 5.935505 8.071343 8.768604 2.930319 2.186199 3.073957 1.104780 2.175718 5.425179 4.737223 6.371420 3.965896 3.906040 7.692096 4.643701 3.712369 4.742658 7.269202 4.612776 3.983380 3.087468 3.663295 0.000000 2.706228 4.970915 3.879205 2.126083 6.271835 4.512546 2.360828 3.519931 4.162627 5.716580 7.084203 7.002929 3.920947 2.867059 3.551368 2.187642 1.104194 4.687937 3.149515 4.964145 6.048419 4.613406 6.282534 7.173640 2.546759 5.929767 6.783208 4.026395 4.583251 2.576523 4.537091 3.099483 0.000000 3.434576 4.954502 3.106900 2.067311 5.988786 4.096241 3.701427 4.819523 5.871299 6.745511 8.388493 8.586740 4.246500 2.810844 4.391675 2.166088 1.103213 5.964911 4.805447 6.488281 5.787417 3.840875 7.765209 6.775978 3.261805 4.855271 7.893684 4.418310 5.002645 2.837761 5.341418 2.540140 1.815355 0.000000 2.599945 5.205827 5.417686 3.713303 6.854275 5.995352 2.180805 2.195090 2.169587 4.594555 5.613862 5.273977 4.099365 3.998487 2.913143 3.429074 3.290206 3.297092 1.089536 3.240249 6.490365 6.236396 4.627544 7.571823 3.178630 7.661393 5.527240 4.471072 4.588568 3.767539 3.549673 4.378222 2.570946 4.290088 0.000000 6.243421 3.335541 4.734647 8.202846 2.633246 6.111131 9.396649 6.906722 9.161915 6.515928 8.851695 10.708049 4.595993 5.307412 5.700019 5.992156 7.423637 7.185615 8.224478 8.595838 2.147254 5.228015 9.347769 1.099144 9.120490 4.989966 7.523011 9.951735 4.694204 6.175130 5.535682 5.551307 8.036773 7.533279 8.540190 0.000000 5.089150 2.645394 4.095813 6.791144 3.181415 6.026711 8.133738 6.310201 8.597944 6.575446 9.026324 10.599164 4.064058 4.571655 4.913891 4.827056 6.242754 6.922766 7.487136 8.293391 2.154832 5.015871 9.270263 1.103664 7.708503 4.968494 7.781858 8.390190 4.580159 5.608991 4.756328 4.172631 6.992179 6.411739 7.594693 1.803676 0.000000 5.325297 2.650817 4.986370 7.629499 3.176421 6.587097 8.531673 5.995606 8.261132 5.751912 8.141398 9.913838 4.048126 5.085158 4.729276 5.487108 7.006431 6.335025 7.298629 7.743261 2.155597 5.813662 8.557279 1.103627 8.326459 5.992240 6.837606 9.082043 4.300767 6.014922 4.273793 5.098752 7.559257 7.371620 7.601737 1.801070 1.777624 0.000000 6.297464 4.354547 2.828370 7.268926 2.761957 3.010141 8.707218 6.787333 8.621738 6.746893 8.700965 10.154963 4.507155 4.096406 6.007428 5.265393 6.099558 7.103138 7.808494 8.227232 3.516383 2.122620 8.973244 4.304158 8.459483 1.105901 7.653328 9.569229 4.445118 4.449102 6.584510 5.134985 6.598874 5.671197 8.062050 4.151518 4.464889 5.339594 0.000000 6.032171 4.742342 2.512603 6.279935 3.963807 3.287678 8.047314 7.029969 8.796373 7.588185 9.588959 10.743918 4.864146 3.971578 6.165484 4.735513 5.289080 7.648031 7.840827 8.685392 4.297241 2.163604 9.624182 4.958333 7.598377 1.101239 8.635241 8.576162 5.153918 4.393895 6.844096 4.427632 5.966818 4.645319 7.853989 5.029423 4.720401 6.016185 1.786291 0.000000 6.922367 5.632910 3.322401 7.293467 4.316870 2.673109 8.775573 7.377704 8.894301 7.579694 9.264148 10.422694 5.424923 4.572940 6.817200 5.678941 6.084202 7.734233 8.161523 8.647390 5.077271 2.147151 9.384207 5.991287 8.528794 1.099912 8.408107 9.674616 5.378139 4.599330 7.592914 5.678876 6.495557 5.402466 8.331486 5.924567 6.033564 7.018709 1.793767 1.811676 0.000000 6.595116 5.737639 7.014503 9.239539 5.552135 6.517128 8.655108 4.552259 5.196948 2.094412 2.089730 4.452511 5.020360 6.173397 5.168486 7.181939 8.100210 3.257650 5.497259 3.812004 5.907734 7.033525 3.326149 6.989230 9.367248 8.077095 1.093972 10.678022 4.090131 5.935194 5.154397 7.896146 7.682553 8.657534 6.552582 7.368448 7.870177 6.786948 7.712321 8.879737 8.579128 0.000000 7.947835 8.729375 9.290385 9.793923 9.138080 8.434652 8.291376 5.586455 4.119448 4.796215 2.548354 1.017783 7.503892 8.079156 6.985587 8.658462 8.859548 4.482266 5.354320 3.356888 9.401483 9.311568 2.064263 10.671638 9.412321 10.687382 3.908361 10.695532 6.907930 7.396213 7.256071 9.680306 7.967459 9.511633 6.287217 11.282449 11.301147 10.529062 10.745822 11.444636 11.018439 4.564499 0.000000 6.959706 8.304896 8.682781 8.472097 9.054187 8.026576 6.776051 4.782661 2.813511 4.846260 3.288054 1.017876 6.999085 7.365665 6.260125 7.690518 7.679398 4.048748 4.153789 2.651977 9.181590 8.853729 2.071687 10.466614 7.953646 10.315511 4.425003 9.189824 6.633836 6.662913 6.637124 8.746900 6.714479 8.384328 4.926623 11.198551 10.942073 10.367029 10.522088 10.954079 10.691552 5.350777 1.773144 0.000000 5.103294 7.943077 7.737968 3.317880 9.941450 9.017866 2.644372 6.555282 6.670742 9.036456 10.262300 9.676079 7.442073 6.838285 6.402308 5.406687 4.588552 7.856245 5.753306 7.882332 9.254058 8.832667 9.230399 9.860892 2.147197 9.904772 10.110480 1.099657 8.352978 6.997460 6.768794 5.601005 4.621838 5.267805 4.672816 10.894732 9.361333 9.944470 10.528626 9.580907 10.599854 11.084100 10.686468 9.097532 0.000000 4.233617 6.771882 6.853446 2.806040 8.873433 8.505433 3.053762 6.153788 6.868448 8.537409 10.124299 9.949786 6.565412 6.081583 5.613520 4.550251 4.147054 7.528531 5.721162 7.869576 8.047234 8.105270 9.276143 8.458870 2.144437 9.045395 9.741793 1.105232 7.581331 6.512318 5.838678 4.455449 4.539827 4.861334 4.734649 9.495639 7.870498 8.515619 9.561592 8.628705 9.858143 10.618577 10.960533 9.532979 1.792194 0.000000 5.048414 7.560471 6.952281 2.529837 9.409772 8.396046 3.267307 6.916985 7.448442 9.355086 10.854138 10.529887 7.208158 6.359055 6.485719 4.889056 3.992038 8.292166 6.366454 8.538601 8.737745 8.041177 9.937736 9.267602 2.163348 8.920783 10.536105 1.101465 8.195609 6.634187 6.955764 4.827437 4.390345 4.377249 5.324709 10.233168 8.632155 9.511879 9.611135 8.444921 9.591606 11.442587 11.546602 10.041898 1.809726 1.781633 0.000000 C16H19N5O7 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 0 374.20049999999975 AuxInfo=1/0/N:28,26,24,17,27,19,25,22,21,16,20,14,13,23,18,15,12,11,10,9,8,7,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,18.2,19.2,20.2,22.1,23.1,24.1/rA:47OOOOO1O1O1NN2N2N2NCCCCCC3C3C3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s1s8s13;s1s14;s4s16;s8s10;s8s9;s9s18;s2s5;s3s6;s11s12s20;s21;s4s7;s22;s10s11;s25;s13;s14;s15;s16;s17;s17;s19;s24;s24;s24;s26;s26;s26;s27;s12;s12;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1771419 0.1476092 0.0986340 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= 21321 NPrTT= 110391 LenC2= 17732 LenP2D= 53963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.45D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 299 301 301 302 302 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1419.21611909798 -1418.92947573365 0.286643364324 -1419.50428932216 -0.574813588503 -1419.57408527027 -0.069795948113 -1419.71457583345 -0.140490563181 -1419.72399819273 -0.009422359273 -1419.72539568732 -0.001397494596 -1419.72558089000 -0.000185202680 -1419.72562115037 -0.000040260365 -1419.72568548218 -0.000064331811 -1419.72568909358 -0.000003611405 -1419.72568680435 0.000002289234 -1419.72569021567 -0.000003411325 -1419.72569035942 -0.000000143750 -1419.72569036481 -0.000000005391 -1419.72569036505 -0.000000000237 -1419.72569036520 -0.000000000148 -1419.72569036528 -0.000000000080 -1419.72569037 18 1.413566829671e+03 -8.845033697486e+03 3.249852064401e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326356 IEndB= 326356 NGot= 402653184 MDV= 402444911 LenX= 402444911 LenY= 402343346 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652392 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= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 4.55D+02 1.34D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 2.63D+02 2.93D+00. 141 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 9.26D-01 7.76D-02. 141 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 7.21D-04 2.15D-03. 114 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 1.25D-07 3.61D-05. 17 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 1.45D-11 3.16D-07. 2 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 3.43D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 697 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.672 -0.133 248.168 24.095 -0.442 169.157 484.405 -1.486 436.921 83.478 -3.832 304.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10351.800S 2018-02-12T14:19:15.000+01:00 -18.82359 -18.82228 -18.81829 -18.79865 -18.77745 -18.77613 -18.77336 -14.06883 -14.02291 -14.00236 -14.00179 -13.99470 -10.04665 -10.04614 -10.04398 -10.02189 -9.99341 -9.99095 -9.98754 -9.98335 -9.97537 -9.97421 -9.96334 -9.95956 -9.93523 -9.91953 -9.91616 -9.91546 -1.03061 -1.01959 -1.01950 -0.98830 -0.95329 -0.94835 -0.94659 -0.94306 -0.90066 -0.86040 -0.82480 -0.79080 -0.75941 -0.73841 -0.70813 -0.70069 -0.69122 -0.68912 -0.64963 -0.61384 -0.60058 -0.58841 -0.57771 -0.56011 -0.54206 -0.52652 -0.51975 -0.50226 -0.49648 -0.48210 -0.47203 -0.46238 -0.45603 -0.45350 -0.44840 -0.44447 -0.43801 -0.43367 -0.42815 -0.41846 -0.41756 -0.41488 -0.40937 -0.40596 -0.39955 -0.39731 -0.39217 -0.38163 -0.37764 -0.37363 -0.36982 -0.36921 -0.36470 -0.34955 -0.34903 -0.34142 -0.33486 -0.33425 -0.31894 -0.31507 -0.31245 -0.30523 -0.28831 -0.27705 -0.26612 -0.26155 -0.25182 -0.24887 -0.24419 -0.24289 -0.23900 -0.23834 -0.22787 -0.20134 -0.19650 -0.06433 -0.05998 -0.05726 -0.05635 -0.03766 -0.01223 -0.00196 0.02454 0.03915 0.06342 0.06578 0.07876 0.08088 0.09082 0.09682 0.10098 0.10189 0.10721 0.10939 0.11191 0.11572 0.11793 0.12471 0.12590 0.13049 0.13486 0.13904 0.14395 0.14755 0.15216 0.15454 0.15523 0.15904 0.16306 0.16418 0.16772 0.17137 0.17344 0.18074 0.18410 0.19274 0.20046 0.20681 0.21081 0.21820 0.21972 0.22779 0.23686 0.24088 0.24374 0.24689 0.25011 0.25162 0.25605 0.25680 0.26074 0.26584 0.27206 0.27361 0.28277 0.28683 0.29584 0.29677 0.30368 0.30901 0.31351 0.31607 0.33151 0.33516 0.34297 0.34677 0.34954 0.35192 0.36473 0.36817 0.37101 0.37629 0.37937 0.38515 0.39003 0.39701 0.40243 0.40748 0.41396 0.41556 0.42907 0.43347 0.44431 0.44809 0.46835 0.47231 0.47845 0.48516 0.48987 0.49560 0.49670 0.51567 0.51782 0.53577 0.53774 0.55033 0.55313 0.56656 0.57758 0.58752 0.59181 0.60199 0.61648 0.61731 0.63159 0.63365 0.64589 0.65702 0.66340 0.66935 0.69153 0.69817 0.70581 0.71514 0.73513 0.74568 0.74662 0.75646 0.77371 0.77971 0.78856 0.80924 0.82983 0.84155 0.84512 0.84764 0.85002 0.86698 0.87505 0.88219 0.88950 0.89701 0.90104 0.90722 0.92521 0.93095 0.94502 0.95977 0.97091 0.97364 0.99850 1.00986 1.01840 1.02203 1.04191 1.04974 1.06035 1.06231 1.06992 1.07591 1.08829 1.09211 1.09742 1.10531 1.11657 1.12477 1.13838 1.17677 1.18342 1.18691 1.19318 1.20197 1.21607 1.24511 1.25904 1.28635 1.32109 1.33305 1.35329 1.40250 1.41649 1.47181 1.47895 1.48286 1.56291 1.61841 1.65806 1.69135 1.73758 1.75266 1.77763 1.86259 22.34757 22.35325 22.36476 22.36845 22.41598 22.46669 22.50580 22.50725 22.56231 22.58377 22.59705 22.59946 22.60017 22.60647 22.62651 22.71623 31.45107 31.49307 31.52652 31.54744 31.56953 41.49164 41.49980 41.50310 41.51367 41.52036 41.53719 41.56092 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 O O O O O O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.252688 -0.262335 -0.270130 -0.248145 -0.246068 -0.222662 -0.253656 -0.217921 -0.083544 -0.060819 -0.063095 -0.610210 -0.145220 -0.090830 -0.116985 -0.062922 -0.339189 0.147065 -0.238039 -0.099236 0.329891 0.321106 0.162241 -0.760174 0.321015 -0.771988 -0.365697 -0.751539 0.361362 0.282404 0.296500 0.263299 0.249261 0.246423 0.352377 0.246595 0.251505 0.254652 0.279572 0.243651 0.247852 0.243721 0.332314 0.345705 0.248588 0.255748 0.250246 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O O N N N N N C C C C C C C C C C C C C C C C -0.252688 -0.262335 -0.270130 -0.248145 -0.246068 -0.222662 -0.253656 -0.217921 -0.083544 -0.060819 -0.063095 0.067808 0.216142 0.191574 0.179515 0.200377 0.156495 0.147065 0.114338 -0.099236 0.329891 0.321106 0.162241 -0.007422 0.321015 -0.000913 -0.121976 0.003044 0.00000 -1.83415254e+00 6.23104748e-01 -5.63648468e-01 2.69671860e+02 -1.32968487e-01 2.48167641e+02 2.40951237e+01 -4.41580627e-01 1.69157168e+02 -5.9465 -0.0004 -0.0003 0.0006 3.2395 6.8543 18.8879 27.1553 38.6396 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8647 27.1476 38.6366 40.4285 45.2304 48.3880 51.5914 56.2733 58.6089 73.2785 79.6494 94.8088 98.7047 110.9597 129.7530 133.8138 160.0764 179.9675 189.4497 216.4219 221.3277 251.0131 252.5050 264.2159 287.0794 289.4301 303.7584 313.1911 354.2839 381.1142 404.8316 444.6534 492.2234 511.1485 516.0671 531.4896 549.8587 552.2110 555.0796 559.9599 562.4628 566.2485 593.6509 610.4919 622.8474 642.5194 649.5896 664.1803 697.5661 707.2026 740.8562 761.3298 782.8930 798.0123 805.0897 835.5886 852.9249 866.3760 896.6337 905.5039 928.8594 936.6026 956.6790 960.3919 983.0402 995.2830 1003.0874 1011.8104 1015.7075 1031.4556 1040.6385 1043.0523 1044.7433 1046.1249 1061.5826 1104.1673 1123.8583 1136.9377 1175.7459 1183.6174 1194.9146 1202.0192 1210.5136 1225.9356 1245.7940 1251.7046 1262.7801 1282.9073 1298.7860 1309.9965 1317.0813 1324.2753 1334.0318 1348.6167 1362.0449 1371.0186 1378.2924 1379.9704 1382.6897 1385.7878 1387.2738 1427.7684 1443.5482 1452.0163 1452.8227 1453.0986 1454.3828 1455.0814 1456.9922 1461.6746 1537.6776 1577.8318 1631.9756 1659.5453 1662.2204 1676.1976 3003.9871 3008.4940 3009.7996 3024.4662 3026.2059 3044.1410 3061.2398 3089.8573 3098.0255 3099.5025 3101.1010 3101.9426 3142.3132 3144.3720 3145.3679 3166.4616 3210.3216 3539.4531 3694.8651 6.0405 5.0579 5.0371 1.9438 1.6314 3.4978 2.3063 3.4902 5.3240 2.2719 3.6657 4.5738 7.3356 6.6329 1.0599 5.7332 5.6798 6.5937 6.4428 5.6472 6.0638 5.1448 8.5809 6.9345 3.4981 4.8640 7.0995 4.9582 4.7065 2.9787 3.6570 3.7957 3.0915 8.5699 1.2379 4.0256 1.0469 3.5618 3.8963 3.1751 4.0994 3.4909 5.8062 5.2936 6.3705 5.6680 5.4757 10.1177 5.4880 6.2174 6.0878 5.5466 5.0319 10.0651 4.6752 5.2209 7.2708 4.7064 4.5297 1.2788 1.4309 3.5442 4.4834 2.4841 2.1733 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