Gaussian 09 GINC-KIMIK2028 CBGUSER 000275283 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 396.2192999999997 0 1 AuxInfo=1/0/N:28,29,30,16,20,14,19,18,21,25,11,12,13,17,15,22,23,27,10,24,26,8,9,6,7,3,4,5,2,1/E:(1,2)(7,8)(16,17)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,25.1/rA:50OOOOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s11;s1s14;s11;s2s15;s12;s12;s16s17;s13;s3s19;s4s18;s5s22s23;s1s2;s6s7s13;s8s9s21;s3;s4;s5;s14;s16;s18;s19;s20;s21;s21;s25;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20493.inp" -scrdir="/scratch/" chk=000275283.chk nprocshared=4 mem=7GB #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 000275283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 21 21 21 22 23 25 25 28 28 28 29 29 29 30 30 30 15 25 17 25 22 28 23 29 24 30 26 49 26 27 50 27 11 12 13 14 16 18 19 21 26 15 31 17 20 32 20 23 33 22 34 35 27 36 37 24 24 38 39 40 41 42 43 44 45 46 47 48 1.3884 1.4649 1.3869 1.4674 1.3674 1.4523 1.3817 1.4554 1.3917 1.4587 1.3779 0.9964 1.2047 1.3742 0.9964 1.2063 1.4829 1.4879 1.3464 1.4205 1.397 1.4007 1.3956 1.4969 1.4927 1.3744 1.0955 1.4292 1.4135 1.0918 1.3767 1.4003 1.09 1.4102 1.0924 1.0862 1.5068 1.118 1.1183 1.4119 1.4137 1.0978 1.0981 1.0929 1.0961 1.0961 1.0959 1.0953 1.0942 1.0959 1.0942 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 22 23 24 26 27 11 11 12 10 10 14 10 10 18 10 10 21 11 11 15 1 1 14 11 11 20 2 2 15 12 12 23 12 12 22 16 16 17 13 13 13 27 27 36 3 3 19 4 4 18 5 5 22 1 1 1 2 2 38 6 6 7 8 8 9 3 3 3 40 40 41 4 4 4 43 43 44 5 5 5 46 46 47 1 2 3 4 5 6 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 25 25 28 29 30 49 50 12 13 13 14 16 16 18 19 19 21 26 26 15 31 31 14 17 17 20 32 32 15 20 20 23 33 33 22 34 34 17 35 35 27 36 37 36 37 37 19 24 24 18 24 24 22 23 23 2 38 39 38 39 39 7 13 13 9 21 21 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 106.1047 106.0321 118.7154 115.5954 112.6589 112.5526 112.9535 114.6045 123.1721 122.2218 119.0955 118.9785 121.9182 119.2048 119.7858 121.0082 125.0428 121.5535 113.4036 115.8026 121.7485 122.4488 127.8966 109.8325 122.2703 121.8433 119.7118 118.4446 109.9478 127.9925 122.0597 119.0941 121.4419 119.4625 119.6813 121.4099 118.9086 116.1031 121.5614 122.3344 110.9276 110.9989 110.5364 108.6159 110.6092 104.9841 112.1177 127.5259 120.3551 115.1147 123.448 121.2394 120.0287 121.3641 118.5461 108.0774 107.9211 107.9581 107.8181 107.8424 116.937 120.2907 109.5644 130.1223 120.4102 109.246 130.3244 109.5162 101.6416 110.6083 111.9307 110.865 111.9203 111.4062 102.0061 108.4921 111.8859 111.2537 111.4076 110.0818 102.191 109.8641 111.5992 111.0229 111.7456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 15 15 15 25 25 17 17 17 28 28 22 22 22 29 29 23 23 23 30 30 24 24 24 49 49 50 50 12 12 13 13 11 11 13 13 11 11 12 12 10 10 16 16 10 10 14 14 10 10 19 19 10 10 18 18 10 10 10 26 26 26 10 10 21 21 11 11 31 31 1 1 14 14 11 11 32 32 2 2 15 15 12 12 33 33 12 12 34 34 13 13 36 36 37 37 3 3 19 19 4 4 18 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 15 15 25 25 25 17 17 25 25 25 22 22 28 28 28 23 23 29 29 29 24 24 30 30 30 26 26 27 27 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 26 26 26 26 15 15 15 15 17 17 17 17 20 20 20 20 20 20 20 20 23 23 23 23 22 22 22 22 27 27 27 27 27 27 24 24 24 24 24 24 24 24 14 17 2 38 39 15 20 1 38 39 19 24 40 41 42 18 24 43 44 45 22 23 46 47 48 7 13 9 21 14 16 14 16 18 19 18 19 21 26 21 26 15 31 15 31 20 32 20 32 23 33 23 33 22 34 22 34 27 36 37 27 36 37 6 7 6 7 1 17 1 17 2 20 2 20 17 35 17 35 16 35 16 35 4 24 4 24 3 24 3 24 8 9 8 9 8 9 5 23 5 23 5 22 5 22 179.829 -0.4528 0.7246 117.075 -115.6738 0.4521 -179.6452 -0.7244 -117.1418 115.7491 -175.8879 3.7014 -71.2745 170.1969 51.2048 129.5261 -55.5396 51.5853 171.1038 -71.2116 110.7787 -72.1034 59.0618 177.7449 -63.5001 -1.9455 179.6141 -2.6529 178.7897 -117.0224 61.9838 63.4321 -117.5618 60.5095 -119.8807 -119.9402 59.6696 0.6537 -179.2436 -178.8579 1.2448 178.9253 -1.2004 -0.0504 179.8239 -179.4007 0.4078 -0.4238 179.3846 -179.6507 0.8004 0.7444 -178.8046 178.7558 -1.4085 -1.6416 178.1941 -99.5767 21.2783 137.352 80.3279 -158.8171 -42.7434 -91.4842 90.277 88.6074 -89.6314 -179.973 0.3405 0.1537 -179.5328 -0.0001 -179.9097 179.7369 -0.1727 0.5787 -179.7733 -179.2321 0.4159 179.8171 0.1721 -0.2908 -179.9358 176.7598 1.7031 -3.6822 -178.7389 179.7339 0.1113 -0.1059 -179.7285 -120.472 61.1599 117.2752 -61.0928 2.5572 -175.8108 -0.1197 -177.3182 179.4394 2.2408 5.0352 -177.8053 179.6697 -3.1708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 125940 LenC2= 19710 LenP2D= 59793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 3.24D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00382 0.00522 0.00635 0.00872 0.00923 0.01006 0.01061 0.01234 0.01250 0.01641 0.01713 0.01788 0.01810 0.01907 0.01937 0.01944 0.01970 0.01992 0.02014 0.02021 0.02028 0.02042 0.02049 0.02059 0.02084 0.02093 0.02113 0.02183 0.02224 0.02269 0.02514 0.03021 0.03431 0.03792 0.04742 0.05143 0.06106 0.06179 0.07357 0.09746 0.10046 0.10085 0.10131 0.10278 0.10583 0.10663 0.10900 0.11531 0.11802 0.13780 0.15673 0.15815 0.15843 0.15906 0.15971 0.15991 0.15996 0.16000 0.16000 0.16007 0.16032 0.16073 0.16082 0.16148 0.16394 0.16772 0.21311 0.21857 0.22425 0.22520 0.23091 0.23546 0.23703 0.24032 0.24454 0.24617 0.24698 0.24891 0.24962 0.24978 0.24995 0.25029 0.25292 0.25408 0.25749 0.26772 0.27681 0.31378 0.31652 0.31767 0.31928 0.32626 0.32978 0.33046 0.33426 0.33891 0.33923 0.33945 0.34088 0.34121 0.34134 0.34168 0.34212 0.34237 0.34303 0.34340 0.34496 0.34498 0.34568 0.34641 0.34822 0.35241 0.35358 0.35535 0.36323 0.37326 0.37978 0.38591 0.39697 0.40577 0.41821 0.42066 0.43142 0.44770 0.44991 0.45142 0.45646 0.45745 0.46274 0.47124 0.47595 0.48163 0.48275 0.48590 0.48909 0.49263 0.49456 0.49687 0.56275 0.60696 0.61696 0.93218 1.02041 RFO step: Lambda=-3.84931227D-07. 1 2 3 0.00231750 0.00000367 0.00000000 0.00000206 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 2.68003 2.80742 2.66836 2.81894 2.65881 2.79827 2.67586 2.80174 2.66986 2.80644 2.68256 1.87920 2.37196 2.64447 1.88205 2.36452 2.81978 2.82309 2.62578 2.71003 2.69112 2.67988 2.67728 2.87515 2.81075 2.63126 2.06770 2.66955 2.67896 2.06770 2.64164 2.65801 2.06692 2.66235 2.06743 2.06445 2.87331 2.08854 2.08497 2.69301 2.69178 2.08356 2.08657 2.08360 2.08000 2.09159 2.08801 2.07993 2.09039 2.08668 2.07994 2.08900 1.84503 1.84186 2.03195 1.99533 1.99401 1.88068 1.90257 2.01908 2.12596 2.13774 2.09739 2.09270 2.09225 2.10138 2.10231 2.07915 2.14883 2.11998 2.01429 2.04499 2.11268 2.12444 2.22310 1.92417 2.13591 2.13093 2.07454 2.07767 1.93256 2.22713 2.12344 2.09863 2.11512 2.06884 2.11186 2.11047 2.06073 2.03855 2.12492 2.11969 1.99846 1.92885 1.91647 1.87378 1.87078 1.87028 2.04677 2.14008 2.09322 2.06499 2.10914 2.10736 2.08548 2.12290 2.07476 1.87870 1.90449 1.90641 1.89976 1.89881 1.97336 2.09256 1.93267 2.25599 2.12681 1.93605 2.21970 1.93401 1.83261 1.91879 1.93249 1.92520 1.91885 1.93534 1.83948 1.91956 1.92935 1.91903 1.91979 1.92794 1.83920 1.91730 1.93114 1.92548 1.92111 3.09902 -0.03829 0.06303 2.12203 -1.99588 0.04201 -3.08759 -0.06443 -2.12649 1.99938 -2.20389 1.02264 -1.05191 -3.13912 1.08078 2.03392 -1.16982 1.03660 3.12483 -1.08973 1.99807 -1.15393 1.02127 3.10755 -1.10676 0.01758 -3.06273 0.00067 -3.10539 -2.37959 0.71781 0.79184 -2.39395 0.85254 -2.26074 -2.31911 0.85080 0.29458 -2.83229 -2.81514 0.34118 3.11381 0.02124 0.01639 -3.07618 -3.12616 0.02559 -0.02863 3.12312 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0.00011 0.00052 0.00026 -0.00023 -0.00028 -0.00077 -0.00010 -0.00020 0.00046 0.00036 0.00019 0.00043 -0.00023 0.00001 -0.00010 -0.00015 0.00031 0.00026 -0.00034 -0.00027 0.00014 0.00022 0.00028 0.00017 -0.00020 -0.00032 -0.00063 -0.00064 -0.00064 -0.00053 -0.00054 -0.00054 0.00019 0.00022 0.00009 0.00012 -0.00003 0.00005 -0.00027 -0.00020 0.00006 0.00013 -0.00001 0.00006 -0.00020 -0.00014 -0.00015 -0.00009 0.00010 0.00004 0.00001 -0.00005 -0.00021 -0.00002 -0.00029 -0.00010 0.00014 0.00014 0.00025 0.00025 0.00083 0.00085 0.00079 0.00081 0.00084 0.00086 0.00010 0.00002 0.00007 -0.00001 0.00008 0.00017 -0.00012 -0.00004 -0.00012 0.00004 -0.00002 -0.00010 0.00014 -0.00004 -0.00036 0.00008 -0.00006 0.00010 0.00000 -0.00003 -0.00003 -0.00006 0.00005 0.00010 -0.00008 -0.00021 0.00042 0.00006 0.00002 0.00005 0.00018 0.00008 -0.00035 -0.00001 0.00002 0.00006 0.00002 -0.00002 -0.00004 0.00007 0.00001 -0.00016 0.00003 -0.00001 0.00012 -0.00009 -0.00003 -0.00010 -0.00003 -0.00004 0.00003 0.00010 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0.00085 -0.00018 0.00007 0.00005 -0.00003 -0.00045 -0.00023 -0.00006 0.00016 0.00019 -0.00004 -0.00021 -0.00043 0.00086 0.00010 0.00128 0.00051 -0.00003 -0.00011 -0.00025 -0.00033 0.00001 0.00001 0.00023 0.00023 -0.00038 -0.00007 -0.00016 0.00015 0.00019 0.00056 -0.00004 0.00033 -0.00142 -0.00176 -0.00119 -0.00070 -0.00104 -0.00047 -0.00085 -0.00059 -0.00156 -0.00129 -0.00002 0.00013 0.00006 0.00021 -0.00005 0.00015 -0.00017 0.00002 -0.00007 0.00005 -0.00008 0.00004 0.00018 0.00006 -0.00005 -0.00017 -0.00048 -0.00008 -0.00077 -0.00038 0.00027 0.00045 -0.00010 0.00009 0.00412 0.00403 0.00470 0.00461 0.00391 0.00382 -0.00034 -0.00039 -0.00062 -0.00067 0.00087 0.00092 0.00045 0.00050 2.67991 2.80746 2.66835 2.81884 2.65895 2.79823 2.67550 2.80182 2.66979 2.80655 2.68256 1.87916 2.37193 2.64441 1.88211 2.36463 2.81969 2.82288 2.62620 2.71009 2.69114 2.67994 2.67746 2.87523 2.81040 2.63125 2.06772 2.66961 2.67898 2.06769 2.64160 2.65808 2.06693 2.66219 2.06746 2.06444 2.87342 2.08845 2.08494 2.69291 2.69175 2.08352 2.08660 2.08371 2.07997 2.09161 2.08794 2.07990 2.09039 2.08673 2.07991 2.08898 1.84503 1.84188 2.03097 1.99599 1.99356 1.88078 1.90238 2.01929 2.12596 2.13752 2.09742 2.09268 2.09225 2.10153 2.10232 2.07900 2.14854 2.11987 2.01470 2.04499 2.11269 2.12443 2.22314 1.92415 2.13589 2.13094 2.07459 2.07761 1.93251 2.22714 2.12348 2.09892 2.11497 2.06870 2.11171 2.11039 2.06095 2.03853 2.12491 2.11972 1.99833 1.92843 1.91642 1.87384 1.87069 1.87097 2.04751 2.13912 2.09346 2.06481 2.10958 2.10708 2.08540 2.12292 2.07483 1.87863 1.90449 1.90637 1.89979 1.89887 1.97338 2.09270 1.93254 2.25596 2.12672 1.93634 2.21950 1.93378 1.83269 1.91894 1.93250 1.92501 1.91905 1.93544 1.83937 1.91942 1.92951 1.91900 1.91981 1.92782 1.83927 1.91734 1.93112 1.92543 1.92119 3.09827 -0.03917 0.06447 2.12347 -1.99445 0.04296 -3.08685 -0.06590 -2.12793 1.99786 -2.20081 1.02547 -1.05533 3.14071 1.07707 2.03658 -1.16759 1.03525 3.12366 -1.09101 1.99662 -1.15533 1.02201 3.10824 -1.10591 0.01740 -3.06266 0.00072 -3.10542 -2.38005 0.71757 0.79177 -2.39379 0.85272 -2.26077 -2.31932 0.85037 0.29544 -2.83219 -2.81386 0.34169 3.11378 0.02112 0.01614 -3.07651 -3.12615 0.02560 -0.02840 3.12335 -3.13644 0.04285 -0.02257 -3.12646 3.11174 -0.01233 -0.00212 -3.12618 -1.96142 0.15666 2.21682 1.16700 -2.99811 -0.93795 -2.95357 0.25691 0.20096 -2.87174 -3.13475 0.00222 -0.04245 3.09452 -0.00260 3.12803 -3.14028 -0.00965 0.02067 -3.12916 -3.13110 0.00225 3.12685 -0.00653 -0.00181 -3.13519 3.13266 0.05355 -0.04565 -3.12476 -3.06311 -0.00389 0.06144 3.12066 -2.71938 0.46001 1.41601 -1.68779 -0.58930 2.59009 -0.06312 3.08855 -3.11786 0.03380 0.01561 -3.13628 3.09311 -0.05878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000029 0.009932 0.002318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.941745e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 21 21 21 22 23 25 25 28 28 28 29 29 29 30 30 30 15 25 17 25 22 28 23 29 24 30 26 49 26 27 50 27 11 12 13 14 16 18 19 21 26 15 31 17 20 32 20 23 33 22 34 35 27 36 37 24 24 38 39 40 41 42 43 44 45 46 47 48 1.4182 1.4856 1.412 1.4917 1.407 1.4808 1.416 1.4826 1.4128 1.4851 1.4196 0.9944 1.2552 1.3994 0.9959 1.2513 1.4922 1.4939 1.3895 1.4341 1.4241 1.4181 1.4168 1.5215 1.4874 1.3924 1.0942 1.4127 1.4176 1.0942 1.3979 1.4066 1.0938 1.4089 1.094 1.0925 1.5205 1.1052 1.1033 1.4251 1.4244 1.1026 1.1042 1.1026 1.1007 1.1068 1.1049 1.1007 1.1062 1.1042 1.1007 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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|-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 17 22 23 24 26 27 11 11 12 10 10 14 10 10 18 10 10 21 11 11 15 1 1 14 11 11 20 2 2 15 12 12 23 12 12 22 16 16 17 13 13 13 27 27 36 3 3 19 4 4 18 5 5 22 1 1 1 2 2 38 6 6 7 8 8 9 3 3 3 40 40 41 4 4 4 43 43 44 5 5 5 46 46 47 1 2 3 4 5 6 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 25 25 28 29 30 49 50 12 13 13 14 16 16 18 19 19 21 26 26 15 31 31 14 17 17 20 32 32 15 20 20 23 33 33 22 34 34 17 35 35 27 36 37 36 37 37 19 24 24 18 24 24 22 23 23 2 38 39 38 39 39 7 13 13 9 21 21 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 105.7122 105.5308 116.4224 114.324 114.2486 107.7552 109.0093 115.6845 121.8086 122.4837 120.1715 119.9029 119.8772 120.4005 120.4537 119.1263 123.1189 121.466 115.4102 117.1691 121.0475 121.7217 127.3741 110.2467 122.3787 122.0933 118.8622 119.0419 110.7276 127.6049 121.6639 120.2426 121.1876 118.536 121.0007 120.9213 118.0709 116.8001 121.7489 121.4491 114.5031 110.5149 109.8057 107.3599 107.1876 107.1589 117.271 122.6177 119.9326 118.3151 120.8448 120.7427 119.4891 121.6332 118.875 107.6413 109.1195 109.2291 108.8484 108.7938 113.0653 119.8946 110.7338 129.2589 121.8573 110.9273 127.1794 110.8105 105.0009 109.9383 110.7235 110.3057 109.9422 110.8867 105.3944 109.9828 110.5435 109.9524 109.996 110.4629 105.3786 109.8534 110.6463 110.3217 110.0716 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 15 15 15 25 25 17 17 17 28 28 22 22 22 29 29 23 23 23 30 30 24 24 24 49 49 50 50 12 12 13 13 11 11 13 13 11 11 12 12 10 10 16 16 10 10 14 14 10 10 19 19 10 10 18 18 10 10 10 26 26 26 10 10 21 21 11 11 31 31 1 1 14 14 11 11 32 32 2 2 15 15 12 12 33 33 12 12 34 34 13 13 36 36 37 37 3 3 19 19 4 4 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 15 15 25 25 25 17 17 25 25 25 22 22 28 28 28 23 23 29 29 29 24 24 30 30 30 26 26 27 27 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 26 26 26 26 15 15 15 15 17 17 17 17 20 20 20 20 20 20 20 20 23 23 23 23 22 22 22 22 27 27 27 27 27 27 24 24 24 24 24 24 24 14 17 2 38 39 15 20 1 38 39 19 24 40 41 42 18 24 43 44 45 22 23 46 47 48 7 13 9 21 14 16 14 16 18 19 18 19 21 26 21 26 15 31 15 31 20 32 20 32 23 33 23 33 22 34 22 34 27 36 37 27 36 37 6 7 6 7 1 17 1 17 2 20 2 20 17 35 17 35 16 35 16 35 4 24 4 24 3 24 3 24 8 9 8 9 8 9 5 23 5 23 5 22 5 177.5605 -2.1936 3.6114 121.5836 -114.3556 2.4072 -176.9059 -3.6917 -121.8389 114.5561 -126.2738 58.5931 -60.2702 180.1419 61.9241 116.5353 -67.0259 59.393 179.0394 -62.4368 114.4813 -66.1152 58.5145 178.0494 -63.4125 1.0075 -175.4814 0.0384 -177.9255 -136.3406 41.1273 45.3688 -137.1633 48.8468 -129.5306 -132.8753 48.7473 16.8784 -162.2782 -161.2954 19.548 178.4079 1.2167 0.9394 -176.2519 -179.1158 1.4661 -1.6403 178.9415 -179.6831 2.4596 -1.2843 -179.1416 178.2785 -0.7385 -0.1194 -179.1364 -112.2996 9.0767 127.0824 66.904 -171.7198 -53.714 -169.1784 14.7534 11.6036 -164.4645 -179.6069 0.12 -2.4359 177.291 -0.1464 179.2143 -179.915 -0.5543 1.1883 -179.2907 -179.3946 0.1264 179.1449 -0.3777 -0.1004 -179.623 179.5153 3.0727 -2.5713 -179.0138 -175.5186 -0.2486 3.5257 178.7957 -156.0447 26.126 80.8621 -96.9672 -33.9881 148.1826 -3.5972 176.9827 -178.6051 1.9748 0.8444 -179.7485 177.1965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2192999999997 AuxInfo=1/0/N:28,29,30,16,20,14,19,18,21,25,11,12,13,17,15,22,23,27,10,24,26,8,9,6,7,3,4,5,2,1/E:(1,2)(7,8)(16,17)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,25.1/rA:50OOOOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s11;s1s14;s11;s2s15;s12;s12;s16s17;s13;s3s19;s4s18;s5s22s23;s1s2;s6s7s13;s8s9s21;s3;s4;s5;s14;s16;s18;s19;s20;s21;s21;s25;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373413 0.000000 9.366897 9.313680 0.000000 7.300334 7.791588 4.943536 0.000000 9.387575 9.486044 2.943760 2.901697 0.000000 7.874433 8.502481 4.402309 6.729503 6.423647 0.000000 7.527737 8.705330 5.307153 6.034065 6.392963 2.241549 0.000000 6.363640 7.908115 8.474157 8.624438 9.661064 4.477913 3.803859 0.000000 4.478196 6.317785 8.155566 7.154064 8.745617 5.056461 4.026343 2.240923 0.000000 4.976324 5.609346 4.796119 4.837760 5.694254 3.185596 3.319327 4.568993 3.655784 0.000000 3.706140 4.127069 5.793097 5.223176 6.441653 4.513348 4.700925 5.088576 3.801838 1.482915 0.000000 5.928432 6.375997 3.604269 3.638434 4.206497 3.456629 3.528130 5.783628 4.851865 1.487890 2.500029 0.000000 5.566102 6.443574 5.282129 5.843733 6.522809 2.346140 2.448965 3.420510 3.086172 1.346410 2.489331 2.482531 0.000000 2.482140 3.609680 7.065710 5.686111 7.395299 5.458051 5.196910 4.848543 3.109749 2.503104 1.420511 3.563464 3.166967 0.000000 1.388410 2.306209 8.043195 6.427039 8.253145 6.696298 6.566359 5.866470 4.110442 3.731391 2.367819 4.680065 4.453667 1.374433 0.000000 4.129177 3.703546 5.742794 5.621749 6.523651 5.144476 5.777275 6.238414 5.115508 2.481495 1.396962 3.081294 3.525232 2.463268 2.757833 0.000000 2.305808 1.386902 8.007319 6.766378 8.321876 7.145131 7.392224 6.906379 5.372205 4.239053 2.756723 5.023216 5.117935 2.455456 1.429203 2.367604 0.000000 5.855695 6.435913 4.173922 2.347853 3.727656 4.689712 4.231570 6.522194 5.211664 2.491883 3.076810 1.400680 3.539778 3.765898 4.763872 3.694676 5.196260 0.000000 7.178012 7.372748 2.304476 4.178594 3.717998 3.090935 3.772794 6.473720 5.935031 2.494894 3.569879 1.395585 3.126605 4.806136 5.867957 3.797416 6.013015 2.433844 0.000000 3.610643 2.483803 6.976773 6.428568 7.543455 6.505599 7.092397 7.099177 5.821666 3.798180 2.456231 4.403627 4.782716 2.893775 2.454909 1.413498 1.376667 4.780123 5.150689 0.000000 5.288259 6.310648 6.667258 7.171923 8.008304 3.159459 3.304568 2.350271 2.465402 2.523495 3.017371 3.894434 1.496903 3.264629 4.369568 4.015563 5.122907 4.870198 4.550898 5.012368 0.000000 8.201558 8.297981 1.367386 3.721257 2.428399 4.172342 4.669013 7.747200 7.141111 3.789223 4.749040 2.426017 4.470901 5.930497 6.921539 4.846342 6.991785 2.815798 1.410242 6.088981 5.928113 0.000000 7.070946 7.481268 3.733299 1.381717 2.446136 5.445554 5.024701 7.769713 6.536564 3.774218 4.383741 2.414580 4.752628 5.116940 6.011457 4.765161 6.304564 1.400310 2.800702 5.781423 6.161434 2.428969 0.000000 8.160784 8.345386 2.493047 2.461929 1.391716 5.264119 5.254180 8.345642 7.419883 4.302561 5.088259 2.814837 5.158907 6.069585 6.988794 5.259671 7.120112 2.452113 2.448432 6.364973 6.636168 1.411928 1.413729 0.000000 1.464866 1.467395 10.105939 8.101372 10.112154 8.928051 8.805162 7.638030 5.878397 6.000160 4.586904 6.869426 6.697987 3.629621 2.280759 4.586967 2.280538 6.800096 8.026260 3.632307 6.419380 8.991562 7.917535 8.945048 0.000000 6.973967 7.910808 4.860637 6.029713 6.287249 1.377894 1.204735 3.675264 3.889063 2.478819 3.866994 2.921051 1.492734 4.566976 5.895264 4.815864 6.570182 3.946367 3.106586 6.152271 2.498814 4.250902 4.878389 5.040372 8.152810 0.000000 5.156510 6.686090 7.714549 7.488251 8.702096 4.173225 3.496308 1.374154 1.206332 3.405608 3.787855 4.693783 2.474362 3.488955 4.566564 5.004654 5.636438 5.357931 5.561048 5.853867 1.506801 6.851976 6.671560 7.352922 6.458071 3.180597 0.000000 10.576698 10.474656 1.452264 5.294123 2.650479 5.713957 6.441117 9.806426 9.448616 6.145408 7.104910 4.844039 6.664357 8.336810 9.279642 7.015014 9.211065 5.130858 3.658999 8.175313 8.077657 2.426317 4.336469 2.930234 11.282401 6.153650 9.062210 0.000000 8.560736 9.200559 5.398626 1.455418 2.944581 7.377160 6.457471 9.358785 7.996142 5.936884 6.509540 4.692391 6.768339 6.932050 7.749191 7.000946 8.179723 3.497709 5.044179 7.864803 8.130341 4.356669 2.401025 3.023996 9.429598 6.683648 8.336884 5.451615 0.000000 9.536679 9.362184 3.864465 3.160980 1.458730 7.537788 7.617889 10.648566 9.553904 6.402616 6.867116 4.962361 7.411629 7.791669 8.443793 6.721169 8.326489 4.355968 4.593462 7.525478 8.851463 3.398661 3.082849 2.372544 10.078165 7.399916 9.585419 3.467859 3.376701 0.000000 2.820232 4.474646 7.397542 5.772906 7.630387 5.417021 4.744243 4.200112 2.201980 2.742436 2.203555 3.809934 3.081445 1.095499 2.169084 3.459222 3.460696 3.908065 5.112416 3.989253 3.082522 6.228372 5.274465 6.309794 4.191813 4.328952 2.852642 8.651132 6.872508 8.163299 0.000000 5.220031 4.619674 4.944895 5.633890 6.033941 4.819966 5.786699 6.689956 5.822566 2.679364 2.157605 2.939959 3.683999 3.445389 3.849396 1.091753 3.357198 3.755445 3.248916 2.158696 4.365723 4.224433 4.625047 4.824795 5.620060 4.757755 5.548052 6.212474 6.968124 6.231772 4.353012 0.000000 5.091021 5.934960 5.263437 2.541839 4.600245 5.303916 4.550981 6.339779 4.723604 2.720392 2.961012 2.177762 3.742797 3.228933 4.162040 3.771770 4.789072 1.089957 3.427247 4.663275 4.869191 3.905640 2.156451 3.432498 6.104203 4.353211 5.103506 6.201386 3.708026 5.099901 3.244122 4.127390 0.000000 7.531077 7.641941 2.472747 5.270986 4.587484 2.433401 3.756531 6.247164 6.055754 2.727900 3.827627 2.174905 3.015135 5.134609 6.189994 3.957576 6.272742 3.430058 1.092447 5.328832 4.282409 2.161418 3.892858 3.429529 8.353071 2.890987 5.475294 3.923198 6.107467 5.462212 5.469457 3.282177 4.340856 0.000000 4.467444 2.816822 7.244648 7.000562 7.875344 7.163320 7.958490 8.049865 6.877650 4.668527 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3.555987 4.996384 5.244202 3.325770 4.349273 5.002065 1.813238 0.000000 10.039375 9.323494 3.633062 3.778325 2.131354 8.875642 7.163740 11.148891 10.098351 6.406699 6.821654 5.036949 7.464907 8.119375 8.709873 6.193486 8.233433 4.588587 4.541940 7.008725 8.762783 3.439469 3.514984 2.738423 10.390125 7.652079 9.966215 4.199502 4.511733 1.105453 8.741616 5.268395 5.368331 5.288081 6.872588 8.755537 9.107661 11.279758 10.659701 3.674816 4.704240 5.089504 4.089166 5.004922 5.394440 1.813612 1.807932 0.000000 8.348578 9.688074 6.138506 7.919020 7.806126 0.994429 2.352701 4.384519 4.141716 4.447308 5.745399 4.885347 3.243195 6.126338 7.489177 6.893845 8.388517 5.945984 4.767272 8.162710 3.639393 5.737376 6.731993 6.676166 9.697089 1.965955 3.821368 6.492258 8.192373 9.081668 5.575177 6.940779 6.382735 4.283662 9.059130 4.724726 3.379174 10.188692 10.336683 7.271901 7.039201 5.697978 8.266198 9.218418 7.557200 9.331148 9.865272 9.163540 0.000000 5.930581 7.843768 9.717427 10.110203 11.043184 4.252729 5.905718 0.995940 2.387283 5.559032 5.732001 6.928850 4.482985 5.050739 5.835216 6.969435 7.040747 7.828693 7.582722 7.570828 3.273405 8.939764 9.138282 9.662606 7.269941 4.861873 1.964209 10.556951 10.759479 11.970893 4.259214 7.642623 7.663702 7.212549 8.584867 3.664338 3.422266 7.317839 8.001423 11.252704 11.181165 10.012186 11.262974 11.562343 10.108840 11.873052 12.967859 11.921321 4.871554 0.000000 0.1931229 0.1002356 0.0747965 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= 324 324 325 325 326 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 125940 LenC2= 19449 LenP2D= 58886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 3.26D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 322 322 323 324 324 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1486.82558047712 -1486.78769842754 0.037882049579 -1487.15029986532 -0.362601437781 -1487.11474903065 0.035550834671 -1487.29934220429 -0.184593173633 -1487.31394660274 -0.014604398450 -1487.31526676320 -0.001320160465 -1487.31555080589 -0.000284042691 -1487.31558546745 -0.000034661558 -1487.31554721149 0.000038255965 -1487.31555553019 -0.000008318700 -1487.31555034284 0.000005187349 -1487.31555707469 -0.000006731855 -1487.31555728223 -0.000000207536 -1487.31555728552 -0.000000003292 -1487.31555728591 -0.000000000389 -1487.31555728599 -0.000000000077 -1487.31555728603 -0.000000000048 -1487.31555729 18 1.482319275752e+03 -9.412924443764e+03 3.478003343515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 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. 7.27706427e-01 -6.77354260e-01 4.38803177e-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 48 49 50 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007450300 0.007476988 -0.013247971 -0.007394232 -0.015723365 0.004902950 0.005376784 0.001510912 0.009904802 0.000882465 -0.011730214 -0.003453603 0.008855634 0.001190457 -0.005901514 0.003106359 -0.001923052 0.031202779 0.020738337 0.040412559 -0.057224618 -0.003795596 0.028087517 0.012398771 -0.006036669 -0.032638973 -0.061370705 0.005771026 -0.013110116 -0.002960929 0.000595708 0.012968462 -0.005078140 -0.009160193 0.008196483 0.004788003 0.000274143 0.007731250 0.000522545 0.002353175 0.007251222 -0.003823102 0.003038450 -0.015300663 0.014882697 0.005048928 -0.009302295 0.008906060 0.001401136 0.017410740 -0.011519972 0.000690990 -0.003421953 -0.000593296 0.002409485 -0.001233535 0.000328208 0.005414900 -0.001827050 0.006983024 -0.012256932 -0.006475524 0.021750756 -0.017975376 0.006366122 -0.001611250 -0.017246455 0.002274124 0.004293832 -0.007286317 0.010161157 0.003806940 -0.005023328 -0.002630272 -0.003210721 -0.014127676 -0.031722888 0.033616551 -0.000212553 0.025744817 0.045590733 0.004123517 0.008492857 0.010291856 0.000825864 -0.006369198 -0.008936454 0.009988560 0.001676919 -0.005204467 -0.000355404 -0.001611112 0.001776658 0.002036401 0.001018892 0.000858754 -0.000257974 -0.000946391 -0.001893194 0.000886763 -0.001208477 0.000027840 -0.000636521 -0.003532910 0.002350784 0.005767915 0.003010386 -0.005838986 0.000204516 -0.001768111 -0.010612269 -0.005632032 -0.003560248 -0.004299528 -0.006521557 -0.002756458 -0.003216763 0.006539768 -0.006005334 0.001060684 0.007857460 -0.002059071 0.002401496 0.004879570 0.000004292 0.000260626 0.004820887 0.001639649 -0.000137258 0.006531882 0.002351665 -0.006472383 0.002247005 0.007110046 -0.004286073 -0.002372078 -0.005305993 -0.003423421 0.003523861 -0.009432624 -0.000596228 -0.001946272 -0.006537110 0.006675068 -0.001506753 0.000542503 -0.003833345 0.001002730 -0.004497079 -0.000836225 0.061370705 0.012423738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1487.35224634694 -1487.35226866599 -0.000022319048 -1487.35226849962 0.000000166371 -1487.35226876107 -0.000000261458 -1487.35226879449 -0.000000033415 -1487.35226880334 -0.000000008848 -1487.35226880396 -0.000000000620 -1487.35226880409 -0.000000000133 -1487.35226880406 0.000000000030 -1487.35226880 9 1.480612805522e+03 -9.322602123154e+03 3.433962188976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 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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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13242 0.85925 0.95445 0.90941 1.06537 1.08269 1.25735 0.27586 0.29830 0.42676 1.13242 0.85924 0.95485 0.90907 1.04836 1.15337 1.20285 0.25351 0.37301 0.37101 1.13232 0.85942 0.94192 0.90838 1.03391 1.27701 1.11708 0.21296 0.44371 0.36590 1.13234 0.85941 0.94047 0.91933 1.20210 1.16749 1.05479 0.35999 0.41389 0.25787 1.13232 0.85943 0.93763 0.92165 1.07028 0.99834 1.35968 0.32316 0.22596 0.47591 1.13237 0.85937 0.95120 0.90028 1.20050 1.01028 1.23114 0.42961 0.24737 0.48488 1.13254 0.85913 0.97585 0.86168 1.04918 1.27692 1.04797 0.24421 0.44447 0.34334 1.13238 0.85935 0.95553 0.89151 1.12025 1.13249 1.18978 0.35484 0.36248 0.41184 1.13253 0.85915 0.97567 0.85728 1.16741 1.15833 1.05065 0.41868 0.41687 0.20758 1.17442 0.81368 0.75625 0.47883 0.90692 0.91540 0.74609 -0.12926 -0.02615 0.19041 1.17433 0.81384 0.74436 0.50423 0.87519 0.90273 0.82734 -0.05960 -0.15741 0.06294 1.17432 0.81382 0.74825 0.46980 0.88928 0.82627 0.89463 -0.12499 0.12958 -0.25242 1.17433 0.81391 0.74140 0.47460 0.86248 0.89901 0.83310 -0.05532 -0.04756 0.18130 1.17430 0.81392 0.74436 0.58775 0.86330 0.94097 0.83522 0.14736 0.21202 0.20307 1.17437 0.81388 0.76915 0.34287 0.80190 0.94509 0.81844 0.03826 -0.02883 0.14455 1.17438 0.81399 0.75049 0.57378 0.90196 0.89175 0.81461 0.16645 0.06519 0.23550 1.17439 0.81391 0.77311 0.33791 0.83062 0.85337 0.87493 -0.00023 0.06324 0.11909 1.17433 0.81390 0.74696 0.58849 0.91217 0.81174 0.90763 0.17409 0.22637 0.21403 1.17434 0.81388 0.74782 0.59465 0.89382 0.81745 0.91651 0.18529 0.22063 0.21980 1.17432 0.81413 0.74635 0.54345 0.86925 0.93936 0.82814 0.06552 0.16478 0.18694 1.17418 0.81408 0.72010 0.74700 0.87400 0.92651 0.91168 0.11228 0.17211 0.17011 1.17442 0.81385 0.76455 0.36370 0.88002 0.85905 0.80068 -0.05733 0.12692 0.00890 1.17441 0.81387 0.76372 0.34999 0.93955 0.80655 0.79583 -0.06921 0.13768 -0.00165 1.17437 0.81384 0.75717 0.39282 0.77262 0.85661 0.92035 0.03548 0.17317 0.08719 1.17463 0.81398 0.77800 0.62165 0.88941 0.67409 0.92753 0.10430 0.06378 0.15641 1.17464 0.81375 0.79969 0.27835 0.85371 0.82783 0.75543 0.12779 0.14260 0.14806 1.17472 0.81392 0.81258 0.23776 0.76756 0.77795 0.86255 0.12272 0.13594 0.08376 1.17438 0.81430 0.74795 0.69428 0.73747 0.91317 0.97542 0.09243 0.17023 0.20588 1.17438 0.81431 0.74685 0.69609 0.83731 0.92449 0.86357 0.13658 0.18902 0.14472 1.17438 0.81429 0.74718 0.69792 0.97670 0.66807 0.97859 0.20805 0.05948 0.20075 0.50493 0.17071 0.51370 0.22273 0.51052 0.21586 0.51153 0.21582 0.51055 0.23466 0.50438 0.21458 0.50210 0.21349 0.51424 0.24447 0.51406 0.24594 0.50848 0.23220 0.51429 0.25889 0.51240 0.26605 0.50999 0.24094 0.51410 0.25763 0.51224 0.25846 0.50906 0.23311 0.51420 0.25818 0.51238 0.25693 0.47373 0.14639 0.47313 0.15051 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.261851 -0.257700 -0.292597 -0.307675 -0.304364 -0.446997 -0.235299 -0.410459 -0.244151 0.173418 0.312032 0.431446 0.122754 -0.522271 0.180324 -0.388102 0.159659 -0.569716 -0.584193 -0.332244 -0.622049 0.265241 0.289269 0.016386 -0.203779 0.078150 0.210553 -0.525497 -0.527319 -0.525406 0.324367 0.263564 0.273621 0.272650 0.254787 0.281038 0.284412 0.241282 0.239992 0.259320 0.226826 0.221550 0.249075 0.228268 0.229299 0.257833 0.227619 0.230690 0.379881 0.376361 0.00000 -5.41283844e-02 -6.83475842e-01 -1.11769206e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1376 -1.7372 -0.0284 1.7429 -138.8834 -160.0499 -173.1326 -2.1215 0.0588 7.5692 18.4719 -2.6946 -15.7773 -2.1215 0.0588 7.5692 -21.1018 38.5126 -59.1734 4.5561 -50.8721 -56.0450 19.1388 -33.7974 16.8408 -3.3178 -9604.6050 -4353.5652 -1744.1167 339.6623 -80.9226 107.7847 -565.5326 -424.6154 -550.3903 -2303.1616 -2042.6662 -1171.4880 16.7110 -14.5842 262.8642 0 -1487.3522688 5.569E-9 3.817E-5 13.7334287,-2.0033795,-11.7300492,-1.5773029,0.043694,5.6275462 C01 [X(C21H20O9)] -0.0541284 -0.6834758 -0.0111769 @ 0.000029103 -0.000000267 0.000037342 -0.000006019 0.000043469 0.000005435 0.000080590 -0.000102963 0.000008714 -0.000041256 0.000056426 0.000057340 0.000000558 0.000074666 -0.000008543 -0.000007980 -0.000016416 -0.000008788 -0.000008256 -0.000027756 -0.000013192 -0.000004019 0.000020480 0.000035280 -0.000001337 0.000016722 -0.000026912 -0.000020361 -0.000170201 -0.000061200 0.000056108 0.000036816 0.000016737 -0.000072328 0.000005809 -0.000014228 0.000056050 0.000247558 -0.000017321 -0.000025291 -0.000026837 0.000003491 -0.000023814 0.000034976 -0.000027462 0.000000489 0.000001227 0.000007565 0.000006521 -0.000036811 0.000015296 0.000019139 -0.000005699 0.000031631 0.000055870 0.000025950 0.000003772 -0.000011845 -0.000004686 -0.000014969 -0.000039585 -0.000074915 0.000083144 -0.000073734 0.000064596 -0.000008053 0.000041731 -0.000055793 -0.000068034 0.000045610 -0.000021595 0.000043717 -0.000003025 -0.000029178 0.000012558 -0.000018941 -0.000044967 0.000039910 0.000000697 -0.000008418 0.000021780 -0.000070322 0.000035846 -0.000011451 0.000033829 -0.000029835 -0.000010664 -0.000000956 -0.000009364 0.000019635 -0.000005544 -0.000004673 -0.000005638 -0.000006555 -0.000004639 0.000002722 0.000002693 0.000008671 -0.000005059 -0.000013806 0.000003555 -0.000001938 0.000004165 0.000004336 0.000005063 0.000028889 -0.000000066 -0.000039156 0.000015314 0.000032296 -0.000010981 0.000002193 -0.000000756 -0.000000144 0.000001126 0.000002293 -0.000001057 0.000012656 -0.000033750 -0.000016780 0.000003638 -0.000008348 -0.000013392 -0.000001516 -0.000003962 -0.000023946 -0.000010072 0.000003619 -0.000005090 -0.000008274 0.000001642 0.000004110 -0.000004870 0.000000611 0.000000448 -0.000003939 0.000002426 -0.000011582 -0.000007972 0.000000458 -0.000007235 -0.000003211 -0.000001832 -0.000007154 -0.000003132 -0.000005799 0.000000795 0.000000988 0.000005076 -0.000016515 396.2192999999997 AuxInfo=1/0/N:28,29,30,16,20,14,19,18,21,25,11,12,13,17,15,22,23,27,10,24,26,8,9,6,7,3,4,5,2,1/E:(1,2)(7,8)(16,17)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,25.1/rA:50OOOOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s11;s1s14;s11;s2s15;s12;s12;s16s17;s13;s3s19;s4s18;s5s22s23;s1s2;s6s7s13;s8s9s21;s3;s4;s5;s14;s16;s18;s19;s20;s21;s21;s25;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000275283 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H20O9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 396.2192999999997 0 1 AuxInfo=1/0/N:28,29,30,16,20,14,19,18,21,25,11,12,13,17,15,22,23,27,10,24,26,8,9,6,7,3,4,5,2,1/E:(1,2)(7,8)(16,17)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,25.1/rA:50OOOOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s11;s1s14;s11;s2s15;s12;s12;s16s17;s13;s3s19;s4s18;s5s22s23;s1s2;s6s7s13;s8s9s21;s3;s4;s5;s14;s16;s18;s19;s20;s21;s21;s25;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26457.inp" -scrdir="/scratch/" chk=000275283-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 000275283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000291 0.000066 0.112664 0.024131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.715004e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2920.6748740818 340 800 340 109 109 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2192999999997 AuxInfo=1/0/N:28,29,30,16,20,14,19,18,21,25,11,12,13,17,15,22,23,27,10,24,26,8,9,6,7,3,4,5,2,1/E:(1,2)(7,8)(16,17)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,25.1/rA:50OOOOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s11;s1s14;s11;s2s15;s12;s12;s16s17;s13;s3s19;s4s18;s5s22s23;s1s2;s6s7s13;s8s9s21;s3;s4;s5;s14;s16;s18;s19;s20;s21;s21;s25;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.403235 0.000000 9.748690 9.686920 0.000000 7.888547 7.813901 4.952278 0.000000 9.871126 9.666828 2.880310 2.891517 0.000000 7.496782 8.786397 6.006641 7.649606 7.692571 0.000000 7.496087 8.579937 4.637001 5.582010 5.702703 2.316625 0.000000 5.749451 7.450784 8.901676 9.571916 10.351864 3.638760 5.365455 0.000000 4.793840 6.739166 8.237079 7.891757 9.103491 3.497108 4.238460 2.317820 0.000000 5.049542 5.693982 4.927614 4.949987 5.755509 3.691988 3.027138 4.842996 3.812693 0.000000 3.772390 4.202816 5.999573 5.280767 6.522942 4.906614 4.459136 5.069730 4.074485 1.492162 0.000000 6.154013 6.490712 3.716615 3.729219 4.262268 4.349591 2.944654 6.221678 5.072402 1.493915 2.527971 0.000000 5.514062 6.527447 5.379541 6.066287 6.621899 2.392164 2.480066 3.736596 2.981045 1.389502 2.518517 2.528271 0.000000 2.519422 3.646666 7.343918 6.140643 7.733418 5.276569 5.089003 4.576244 3.397881 2.536559 1.434088 3.734529 3.090185 0.000000 1.418210 2.324102 8.372202 6.789035 8.580026 6.616936 6.467217 5.442443 4.461646 3.787472 2.412254 4.842732 4.435611 1.392404 0.000000 4.182852 3.753122 5.955944 5.202503 6.341307 6.058305 5.505140 6.256229 5.468680 2.524530 1.424077 2.992139 3.696945 2.473715 2.779355 0.000000 2.322410 1.412037 8.335722 6.741280 8.446796 7.496544 7.220428 6.546769 5.755191 4.296602 2.804959 5.099899 5.186501 2.457869 1.412665 2.398096 0.000000 6.206992 6.428505 4.236276 2.423404 3.759433 5.500521 3.756876 7.224226 5.736220 2.527261 3.051118 1.418133 3.683670 4.059248 4.972464 3.305642 5.139609 0.000000 7.426431 7.625687 2.404368 4.231928 3.738663 4.361539 3.017984 6.795277 5.969101 2.526747 3.682761 1.416756 3.119092 4.974561 6.080251 3.931282 6.229281 2.444207 0.000000 3.647904 2.521296 7.241265 6.011779 7.407172 7.290196 6.843367 6.932794 6.210337 3.841280 2.486549 4.361940 4.924238 2.892176 2.454175 1.417645 1.397896 4.445379 5.321752 0.000000 5.163718 6.360997 6.652166 7.459602 8.077078 2.657284 3.744131 2.406279 2.485344 2.560419 3.030354 3.923411 1.521465 3.135246 4.298356 4.180892 5.160822 5.049095 4.471834 5.146874 0.000000 8.540398 8.559360 1.406982 3.758610 2.451359 5.503590 3.867628 8.172753 7.246234 3.825338 4.856062 2.459297 4.485769 6.161908 7.186397 4.887238 7.205152 2.832814 1.408854 6.188232 5.872809 0.000000 7.501482 7.518750 3.762602 1.416006 2.477110 6.429727 4.446030 8.523730 7.040317 3.818017 4.394549 2.449247 4.885106 5.444641 6.275862 4.406936 6.292188 1.406560 2.816375 5.462679 6.316836 2.453641 0.000000 8.581334 8.512366 2.484359 2.470295 1.412827 6.463642 4.530224 8.968278 7.734137 4.343255 5.153225 2.849721 5.234871 6.368913 7.277440 5.088065 7.234504 2.460846 2.453440 6.248072 6.686387 1.425081 1.424427 0.000000 1.485623 1.491721 10.512423 8.455200 10.492337 8.818929 8.748479 7.057213 6.262021 6.092397 4.672240 7.060365 6.722252 3.679379 2.315067 4.652541 2.312371 7.001215 8.298475 3.683794 6.397065 9.322494 8.190641 9.278792 0.000000 6.813932 7.949075 5.093259 6.240908 6.460834 1.419552 1.255189 4.224489 3.422994 2.510113 3.872849 2.999124 1.487387 4.422030 5.804941 5.005227 6.603938 4.089117 3.189417 6.302548 2.543476 4.356147 5.036264 5.179488 8.086587 0.000000 5.036694 6.728770 7.892271 8.203861 9.111963 3.001712 4.252920 1.399392 1.251251 3.600828 3.911349 4.967144 2.558445 3.471440 4.542566 5.213025 5.689849 5.886078 5.676927 6.005275 1.520487 7.036631 7.195456 7.721632 6.419548 3.169653 0.000000 10.929030 11.000231 1.480781 5.434871 2.988219 6.581571 5.059291 9.797924 9.043931 6.034069 7.217683 4.783804 6.349617 8.492418 9.587866 7.295461 9.641177 5.134252 3.555784 8.597799 7.674036 2.454894 4.438981 3.093916 11.759766 5.762578 8.789414 0.000000 8.957556 9.105992 5.456281 1.482615 3.118982 8.093326 5.852883 10.291456 8.483803 5.918243 6.439241 4.685933 6.848289 7.199920 7.940544 6.550040 8.042088 3.479955 5.047754 7.407783 8.301573 4.411550 2.435710 3.103578 9.618650 6.736403 8.912240 5.550762 0.000000 10.126207 9.586232 3.857921 3.106770 1.485106 8.870076 6.958264 11.257575 10.017800 6.490016 6.980004 5.048246 7.532982 8.198139 8.843462 6.512171 8.486597 4.385728 4.670309 7.365572 8.920154 3.490845 3.105887 2.434147 10.547786 7.597882 10.011791 4.158351 3.577585 0.000000 2.835733 4.499680 7.672987 6.501799 8.110135 4.779465 4.727620 3.919570 2.403855 2.770978 2.207353 4.042260 2.909388 1.094179 2.176729 3.470714 3.453870 4.406263 5.269720 3.985564 2.847935 6.492389 5.803217 6.731227 4.222891 4.048333 2.743970 8.704401 7.387443 8.727155 0.000000 5.276153 4.671760 5.093912 4.865159 5.580619 6.162286 5.459402 6.857459 6.159451 2.717045 2.174748 2.715469 3.927642 3.458065 3.873402 1.094182 3.392750 3.100731 3.332752 2.170938 4.608601 4.130731 3.957687 4.396267 5.688165 5.071288 5.820198 6.483771 6.245583 5.695441 4.368192 0.000000 5.457794 5.792512 5.329966 2.616810 4.629195 5.892341 4.258827 7.154422 5.462853 2.763534 2.875180 2.194056 3.938101 3.559645 4.341967 3.224553 4.593241 1.093766 3.445847 4.136424 5.155080 3.926277 2.155134 3.440243 6.241430 4.502696 5.784926 6.200217 3.654603 5.109281 3.888565 3.345567 0.000000 7.703600 7.959408 2.585025 5.325834 4.601466 3.843218 3.054607 6.361868 5.898201 2.758355 3.972136 2.190222 2.943638 5.231168 6.370847 4.281342 6.559112 3.444593 1.094039 5.673056 4.092294 2.152299 3.910196 3.432624 8.613651 2.944263 5.402083 3.743135 6.109847 5.537688 5.479281 3.700966 4.366711 0.000000 4.499103 2.835679 7.506893 6.321260 7.580377 8.193911 7.692535 7.917528 7.289995 4.722163 3.481024 5.036022 5.848753 3.984606 3.449127 2.198421 2.177413 5.040532 5.840704 1.092460 6.097511 6.547873 5.859644 6.550497 4.227520 7.194951 7.036596 8.894116 7.774313 7.335624 5.077898 2.523818 4.813700 6.201221 0.000000 4.451393 5.444712 6.985781 7.567886 8.318652 3.736125 4.616151 2.811793 3.025730 2.676719 2.599229 4.116279 2.171387 2.624141 3.558345 3.561608 4.298856 5.164832 4.769709 4.333680 1.105205 6.169696 6.477661 6.920826 5.558544 3.480816 2.129827 8.145755 8.562201 8.999344 2.642207 4.109522 5.183140 4.447853 5.259057 0.000000 6.136979 7.214393 6.666260 8.164017 8.439586 2.415615 4.016819 2.457677 3.265665 3.306821 3.922768 4.494791 2.160955 4.179473 5.276736 4.909419 6.029776 5.760600 4.727344 5.904195 1.103317 6.100935 6.927562 7.094651 7.312267 2.765976 2.126180 7.653133 8.979294 9.331399 3.945433 5.175116 6.017933 4.104629 6.770547 1.777156 0.000000 2.120322 2.122171 11.272994 9.493225 11.429566 9.281382 9.448909 7.145634 6.659716 6.798010 5.396085 7.870914 7.293445 4.378629 3.068448 5.380003 3.064725 7.938188 9.051746 4.384334 6.757214 10.137955 9.160158 10.191425 1.102572 8.683154 6.713315 12.555282 10.672311 11.494251 4.851438 6.399878 7.231510 9.265162 4.849856 5.856487 7.585847 0.000000 2.122913 2.122660 11.031627 8.484479 10.737917 9.504753 9.245698 7.861645 6.828500 6.697314 5.311068 7.543568 7.400561 4.310918 3.018691 5.286101 3.013055 7.288395 8.844441 4.308762 7.207461 9.780768 8.399996 9.585715 1.104165 8.696458 7.148912 12.226059 9.580983 10.736822 4.774735 6.296444 6.420380 9.265982 4.778510 6.449048 8.179111 1.840861 0.000000 11.210080 11.206125 2.137418 4.957769 2.286277 7.364927 5.609734 10.525562 9.578679 6.490821 7.585798 5.113645 6.961778 8.844584 9.882372 7.592509 9.884988 5.162189 4.064481 8.832274 8.362556 2.757688 4.205367 2.856231 11.986246 6.423807 9.434223 1.102596 4.914999 3.431730 9.084869 6.777566 6.178460 4.489916 9.078944 8.796916 8.453188 12.842292 12.365563 0.000000 11.754835 11.746775 2.061059 6.446946 3.851019 7.150330 5.877801 10.385925 9.826487 6.830407 8.001090 5.660146 7.070469 9.311273 10.392355 8.010769 10.392758 6.118412 4.337059 9.295628 8.296429 3.334324 5.453381 4.072877 12.559204 6.480520 9.470327 1.100689 6.588961 4.820820 9.550065 7.139826 7.200188 4.316428 9.529943 8.754097 8.151716 13.312189 13.075429 1.812768 0.000000 10.849561 11.161856 2.129684 5.646825 3.566830 5.916851 4.375139 9.307180 8.520597 5.879958 7.193964 4.736518 6.000789 8.370084 9.560535 7.485288 9.775044 5.163286 3.584101 8.846138 7.326770 2.758248 4.617532 3.453054 11.795809 5.188398 8.317192 1.106820 5.614958 4.914447 8.443313 6.791366 6.184213 3.700259 9.265641 7.930507 7.285337 12.584254 12.262354 1.813222 1.807650 0.000000 9.817279 9.915677 4.955549 2.141754 2.449848 8.246613 5.978863 10.747088 9.060210 6.341862 7.019851 4.983770 7.197343 7.910359 8.725612 7.094078 8.794172 3.973024 5.035214 8.044729 8.696023 4.140434 2.724846 2.848077 10.498267 6.941271 9.398946 4.822288 1.104929 3.065765 8.103489 6.647394 4.396001 6.043385 8.364562 9.014723 9.265145 11.530925 10.525309 4.059124 5.813731 4.939458 0.000000 9.331109 9.382286 6.446742 2.067843 3.912578 9.102981 6.878959 11.131971 9.242242 6.778174 7.134462 5.611453 7.769720 7.799672 8.401487 7.159267 8.437198 4.309051 6.060780 7.859291 9.182885 5.423977 3.330077 4.062005 9.883526 7.735692 9.739506 6.530362 1.100654 4.037654 8.016661 6.905223 4.291698 7.138207 8.156478 9.381609 9.916358 10.964609 9.730299 5.811847 7.535440 6.648225 1.812689 0.000000 8.678753 9.119093 5.721129 2.131367 3.788224 7.517288 5.257020 9.711556 7.805454 5.656353 6.274093 4.565663 6.435651 6.898100 7.734864 6.622293 8.029911 3.440278 5.043306 7.538556 7.874466 4.614368 2.734380 3.510106 9.474775 6.202045 8.332684 5.768520 1.106186 4.511080 6.926842 6.447956 3.503740 6.058470 8.045868 8.233078 8.575521 10.517181 9.436526 5.259126 6.849742 5.620609 1.810713 1.807696 0.000000 9.562022 8.982112 4.628148 2.424062 2.138100 9.065458 7.106426 11.206351 9.823028 6.383258 6.695476 5.007525 7.534482 7.808327 8.345748 6.195728 7.961726 4.089260 4.941602 6.918606 8.904645 3.964980 2.837056 2.710521 9.916319 7.721908 9.914075 5.042656 3.050971 1.104224 8.361460 5.496332 4.609605 5.911551 6.881286 8.919859 9.434430 10.901094 10.014010 4.347263 5.800398 5.683352 2.841083 3.317802 4.072848 0.000000 11.195381 10.642919 4.468948 3.896845 2.069774 9.728254 7.765032 12.261274 11.002740 7.532838 8.068333 6.069831 8.526767 9.276138 9.926626 7.612095 9.566882 5.400730 5.609363 8.447202 9.937140 4.332210 4.062835 3.327881 11.606081 8.487524 11.015887 4.457201 4.033949 1.100657 9.777626 6.787327 6.105532 6.430806 8.382908 10.056282 10.316504 12.563327 11.761161 3.555988 4.996384 5.244202 3.325770 4.349272 5.002065 1.813238 0.000000 10.039375 9.323494 3.633062 3.778326 2.131354 8.875642 7.163740 11.148891 10.098352 6.406699 6.821655 5.036949 7.464907 8.119376 8.709874 6.193487 8.233434 4.588587 4.541941 7.008725 8.762783 3.439470 3.514984 2.738423 10.390125 7.652078 9.966215 4.199502 4.511733 1.105454 8.741616 5.268395 5.368331 5.288081 6.872589 8.755537 9.107662 11.279759 10.659701 3.674816 4.704240 5.089504 4.089167 5.004922 5.394441 1.813613 1.807933 0.000000 8.348577 9.688074 6.138506 7.919019 7.806125 0.994429 2.352700 4.384518 4.141715 4.447308 5.745399 4.885347 3.243195 6.126337 7.489177 6.893844 8.388517 5.945984 4.767272 8.162709 3.639393 5.737375 6.731993 6.676166 9.697089 1.965955 3.821367 6.492258 8.192372 9.081668 5.575176 6.940778 6.382734 4.283662 9.059129 4.724725 3.379174 10.188692 10.336682 7.271901 7.039201 5.697978 8.266198 9.218418 7.557200 9.331148 9.865272 9.163540 0.000000 5.930581 7.843769 9.717427 10.110203 11.043184 4.252728 5.905718 0.995940 2.387283 5.559033 5.732002 6.928851 4.482986 5.050739 5.835215 6.969435 7.040748 7.828693 7.582722 7.570828 3.273405 8.939763 9.138281 9.662606 7.269941 4.861874 1.964210 10.556951 10.759479 11.970892 4.259214 7.642623 7.663702 7.212549 8.584867 3.664339 3.422266 7.317839 8.001424 11.252704 11.181164 10.012185 11.262974 11.562343 10.108840 11.873053 12.967859 11.921321 4.871554 0.000000 C21H20O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2192999999997 AuxInfo=1/0/N:28,29,30,16,20,14,19,18,21,25,11,12,13,17,15,22,23,27,10,24,26,8,9,6,7,3,4,5,2,1/E:(1,2)(7,8)(16,17)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,25.1/rA:50OOOOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s11;s1s14;s11;s2s15;s12;s12;s16s17;s13;s3s19;s4s18;s5s22s23;s1s2;s6s7s13;s8s9s21;s3;s4;s5;s14;s16;s18;s19;s20;s21;s21;s25;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1931229 0.1002356 0.0747965 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= 24310 NPrTT= 125940 LenC2= 19449 LenP2D= 58886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 3.26D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 324 324 324 324 324 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1486.88149025325 -1486.75516642734 0.126323825913 -1487.13248504455 -0.377318617207 -1487.16715427711 -0.034669232562 -1487.34372575790 -0.176571480796 -1487.34903046213 -0.005304704225 -1487.35166032776 -0.002629865628 -1487.35202482052 -0.000364492766 -1487.35208161003 -0.000056789507 -1487.35208734611 -0.000005736081 -1487.35225862529 -0.000171279175 -1487.35226792502 -0.000009299732 -1487.35226274447 0.000005180545 -1487.35226857178 -0.000005827310 -1487.35226877910 -0.000000207317 -1487.35226878354 -0.000000004439 -1487.35226878384 -0.000000000298 -1487.35226878404 -0.000000000203 -1487.35226878401 0.000000000026 -1487.35226878 19 1.480612712187e+03 -9.322601659250e+03 3.433961804196e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370090 IEndB= 370090 NGot= 402653184 MDV= 402415675 LenX= 402415675 LenY= 402299634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652340 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= 670000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 9.10D+02 2.16D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 2.72D+02 3.09D+00. 150 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 1.25D+00 9.31D-02. 150 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 1.14D-03 2.88D-03. 121 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 2.16D-07 4.10D-05. 19 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 2.01D-11 4.27D-07. 3 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 6.17D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 743 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.377 -14.655 311.386 10.252 -3.590 190.204 609.928 -30.398 621.515 26.013 -7.502 384.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12579.500S 2018-04-26T07:28:54.000+02:00 -18.82256 -18.81866 -18.81165 -18.79986 -18.78795 -18.78082 -18.77631 -18.76824 -18.75316 -10.04039 -10.02781 -10.02612 -9.98252 -9.97938 -9.96369 -9.96245 -9.96201 -9.94336 -9.94149 -9.93927 -9.93235 -9.93217 -9.93087 -9.92532 -9.92256 -9.92216 -9.92064 -9.91991 -9.90517 -9.90476 -1.03854 -1.01845 -1.00314 -0.97015 -0.95537 -0.95108 -0.94133 -0.93763 -0.92181 -0.80660 -0.78420 -0.75885 -0.71723 -0.69849 -0.69396 -0.68620 -0.66357 -0.64240 -0.63470 -0.61736 -0.61441 -0.60176 -0.57621 -0.56426 -0.56144 -0.54149 -0.53483 -0.50267 -0.48010 -0.47302 -0.47008 -0.46903 -0.45925 -0.45575 -0.44905 -0.44043 -0.42942 -0.42801 -0.42445 -0.41635 -0.41262 -0.40607 -0.40390 -0.40222 -0.39482 -0.39286 -0.38761 -0.38428 -0.38082 -0.37682 -0.37410 -0.36943 -0.36837 -0.35900 -0.34467 -0.34234 -0.33811 -0.33633 -0.32978 -0.32801 -0.32335 -0.32025 -0.31894 -0.30435 -0.29814 -0.29386 -0.28487 -0.27680 -0.26714 -0.25601 -0.24803 -0.23623 -0.23361 -0.22501 -0.22335 -0.22097 -0.19976 -0.19665 -0.18845 -0.10174 -0.05372 -0.04903 -0.04234 -0.03045 -0.02348 0.01755 0.01888 0.02905 0.03796 0.04328 0.04876 0.05382 0.06176 0.06546 0.08284 0.09414 0.09536 0.10668 0.11048 0.11291 0.12004 0.12439 0.12814 0.13370 0.13812 0.14207 0.14817 0.15203 0.15499 0.15768 0.16307 0.16490 0.17120 0.17162 0.17281 0.17613 0.17755 0.18076 0.18480 0.18810 0.19698 0.20382 0.20404 0.20921 0.21540 0.21720 0.22455 0.22750 0.23364 0.23617 0.23814 0.23952 0.24475 0.25249 0.25804 0.26640 0.27189 0.27466 0.27863 0.27912 0.28704 0.28857 0.29556 0.30393 0.30763 0.31393 0.31521 0.31883 0.32796 0.33162 0.33603 0.34092 0.34547 0.35613 0.35711 0.36332 0.37192 0.37346 0.37829 0.38473 0.38829 0.39453 0.39719 0.40209 0.41010 0.41288 0.41836 0.41898 0.43244 0.43449 0.44174 0.44600 0.45233 0.45868 0.46733 0.47746 0.48262 0.48930 0.49392 0.49659 0.50641 0.51280 0.52104 0.53348 0.54555 0.55325 0.56149 0.56792 0.57795 0.58041 0.59832 0.60369 0.61065 0.61145 0.61210 0.61539 0.62228 0.64018 0.64218 0.64546 0.66129 0.68180 0.70645 0.71314 0.73193 0.73625 0.74062 0.75331 0.76836 0.76880 0.77737 0.79201 0.79943 0.80993 0.81652 0.82180 0.82437 0.82963 0.83701 0.84274 0.84810 0.85506 0.86096 0.87551 0.88310 0.89392 0.90288 0.90868 0.91087 0.91888 0.93342 0.93883 0.94364 0.95204 0.95838 0.96332 0.97800 0.99653 0.99798 1.00342 1.01345 1.03436 1.04587 1.06135 1.06988 1.07037 1.08516 1.08889 1.10887 1.11427 1.12228 1.12849 1.13237 1.14383 1.14604 1.15330 1.17330 1.17561 1.18297 1.18346 1.19520 1.20173 1.20804 1.22201 1.23198 1.26625 1.37765 1.39920 1.43188 1.45993 1.46753 1.61570 1.63152 1.71246 1.72769 1.74381 1.74914 1.75753 1.77573 1.78742 22.25327 22.38502 22.40808 22.44831 22.47819 22.51687 22.53294 22.53383 22.53771 22.55605 22.58447 22.58900 22.62542 22.64763 22.65519 22.67289 22.70865 22.72124 22.76902 22.78123 22.79844 41.45302 41.47917 41.52179 41.53493 41.54223 41.54722 41.56248 41.57677 41.58080 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.261707 -0.257578 -0.292643 -0.307708 -0.304411 -0.446976 -0.235282 -0.410471 -0.244169 0.173305 0.311657 0.431376 0.122859 -0.522154 0.180355 -0.387982 0.159707 -0.569737 -0.584023 -0.332344 -0.622167 0.265345 0.289273 0.016484 -0.203990 0.078178 0.210627 -0.525572 -0.527315 -0.525463 0.324346 0.263524 0.273570 0.272675 0.254794 0.281058 0.284455 0.241334 0.240002 0.259346 0.226832 0.221567 0.249069 0.228259 0.229283 0.257830 0.227635 0.230691 0.379882 0.376376 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 29 30 O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.261707 -0.257578 -0.292643 -0.307708 -0.304411 -0.067094 -0.235282 -0.034096 -0.244169 0.173305 0.311657 0.431376 0.122859 -0.197809 0.180355 -0.124458 0.159707 -0.296167 -0.311348 -0.077551 -0.056654 0.265345 0.289273 0.016484 0.277346 0.078178 0.210627 0.182172 0.179295 0.190694 0.00000 -3.41132320e-02 -6.49526838e-01 -2.17267040e-01 3.66377187e+02 -1.46547221e+01 3.11386240e+02 1.02516561e+01 -3.58983832e+00 1.90204125e+02 -3.0651 0.0005 0.0006 0.0006 1.4333 4.1156 18.6850 27.4102 30.6865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6460 27.3718 30.6493 32.7015 38.3676 49.3088 52.8334 58.0436 68.3000 74.0843 76.7589 82.6120 93.8487 103.0555 129.8688 143.8777 153.1100 159.5482 162.4989 168.6494 193.6753 203.5916 214.4768 222.4605 243.5086 255.8934 261.7900 285.1873 319.0154 326.7595 341.3433 354.6537 363.7688 398.4056 420.7595 423.7041 436.3223 475.6099 494.9828 511.8867 529.3334 540.9953 560.0902 581.8041 587.0531 599.2178 608.1694 626.8348 638.7639 648.0945 667.9842 677.2065 686.1981 713.9555 726.8951 758.5085 771.2832 774.6137 790.1631 804.5073 825.2393 838.3393 866.6709 868.2696 879.8979 896.4158 905.6548 922.2128 937.5892 942.4831 944.7683 950.5429 977.1017 1017.3484 1029.2709 1034.8385 1061.8959 1064.5967 1066.6513 1110.3220 1111.9554 1114.4332 1119.4248 1120.0963 1135.8985 1150.5921 1154.6568 1156.0707 1158.3752 1188.3883 1214.4403 1215.9435 1227.9825 1253.7590 1270.1150 1275.5080 1295.1798 1322.1233 1350.4038 1352.6734 1361.9330 1373.3705 1394.0620 1416.7175 1426.1027 1432.8416 1434.7945 1445.9342 1454.7594 1458.2099 1459.5023 1463.7337 1474.8808 1477.6501 1483.4810 1485.6394 1487.8428 1557.4602 1571.4347 1599.1820 1602.6225 1616.2425 1632.5059 1658.4311 2974.0438 2976.1782 2979.5834 3014.9947 3016.2889 3071.7503 3076.4462 3080.5426 3081.6869 3097.2446 3121.3477 3123.0697 3124.6887 3155.4479 3158.1102 3160.0865 3165.2230 3184.8723 3511.4206 3529.9123 5.4654 5.1102 5.4712 2.5025 7.7462 6.6146 9.5179 6.2359 4.0978 4.2616 4.4427 3.3902 2.8921 4.9180 5.7128 2.8259 1.6880 2.0703 1.2385 1.3556 5.1593 3.8432 5.1705 6.0823 5.5942 5.9070 6.6861 5.3013 7.1271 4.3013 6.4421 4.1692 5.2877 4.4234 4.0589 5.1006 3.8023 5.9058 2.1914 5.5133 5.7511 5.1656 4.6718 5.2166 2.2679 2.7223 3.3235 3.4162 3.6851 1.8886 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