Gaussian 09 GINC-KIMIK2097 CBGUSER 000151543 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.20979999999975 0 1 AuxInfo=1/0/N:27,25,24,23,22,10,12,16,26,8,21,20,17,13,11,19,15,18,14,9,7,5,4,1,6,3,2/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:43OOOOO1OO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2s8;s8;s8;s1s10;s2s11;s3s11;s14;s13;s4s15s16;s5s15;s18;s3s19;s6s19;s20;s21;s22s23;s4;s6s7;s26;s8;s9;s10;s10;s12;s12;s16;s22;s23;s24;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10487.inp" -scrdir="/scratch/" chk=000151543.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151543 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 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 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 8 9 10 10 10 11 11 12 12 13 14 15 15 16 16 18 19 19 20 21 22 22 23 23 24 25 25 25 26 27 27 27 9 12 9 13 14 20 17 25 18 21 26 26 9 10 11 28 29 12 30 31 13 14 32 33 16 15 17 18 17 34 19 20 21 22 23 24 35 24 36 37 38 39 40 27 41 42 43 1.4405 1.4312 1.4455 1.3702 1.3692 1.3726 1.3633 1.4258 1.2223 1.3622 1.4041 1.2239 1.5348 1.5112 1.4867 1.0948 1.0956 1.5134 1.093 1.0969 1.3876 1.3864 1.0934 1.0955 1.3825 1.3975 1.4062 1.4717 1.3953 1.0851 1.471 1.3944 1.3975 1.3963 1.3951 1.3952 1.0868 1.3951 1.0871 1.0861 1.0949 1.0934 1.0945 1.4999 1.0921 1.095 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 17 21 9 9 9 10 10 11 1 1 1 2 2 8 8 8 8 12 12 30 8 8 13 1 1 1 10 10 32 2 2 11 3 3 11 14 14 17 13 13 17 4 4 15 5 5 15 18 18 20 3 3 19 6 6 19 20 20 24 21 21 24 22 22 23 4 4 4 38 38 39 6 6 7 26 26 26 41 41 42 1 2 3 4 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 12 13 20 25 26 10 11 28 11 28 28 2 8 29 8 29 29 12 30 31 30 31 31 13 14 14 10 32 33 32 33 33 11 16 16 11 15 15 17 18 18 17 34 34 15 16 16 15 19 19 20 21 21 19 22 22 19 23 23 24 35 35 24 36 36 23 37 37 38 39 40 39 40 40 7 27 27 41 42 43 42 43 43 108.4982 104.7065 118.3265 116.9903 114.0677 103.4262 99.7899 112.541 116.7767 113.5588 109.7601 111.5769 107.7457 107.4466 109.9248 108.4589 111.6885 103.269 115.1787 108.8365 112.486 108.8501 108.014 109.3547 130.1377 120.4524 105.9842 109.685 108.294 112.6064 111.5791 108.5825 113.9219 123.8713 122.2057 117.8553 123.9989 118.1428 121.1144 118.4703 120.4141 118.0243 120.8309 121.1444 122.5077 117.4384 120.0534 121.704 121.6434 116.6526 118.7096 120.7632 120.5272 123.8331 116.4884 119.6785 122.8089 117.6613 119.5299 120.0079 120.4661 119.526 120.1447 120.9838 118.868 120.1119 119.9346 119.9533 111.5886 108.2855 109.8652 108.692 109.7181 108.6243 125.7967 109.9883 124.2149 111.2002 108.4252 110.9243 108.2666 111.0639 106.7866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 12 12 12 9 9 9 13 13 13 9 9 20 20 14 14 25 25 17 17 17 26 26 21 21 10 10 10 11 11 11 28 28 28 9 9 9 11 11 11 28 28 28 9 9 10 10 28 28 8 8 8 30 30 30 31 31 31 8 8 14 14 8 8 13 13 2 2 11 11 3 3 11 11 14 14 18 18 14 14 17 17 13 13 34 34 5 5 15 15 18 18 21 21 18 18 20 20 3 3 19 19 6 6 19 19 20 20 35 35 21 21 36 36 6 6 6 7 7 7 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 9 9 9 12 12 12 9 9 9 13 13 14 14 20 20 17 17 25 25 25 21 21 26 26 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 2 8 29 10 32 33 1 8 29 11 16 11 15 19 22 15 16 38 39 40 19 23 7 27 1 2 29 1 2 29 1 2 29 12 30 31 12 30 31 12 30 31 13 14 13 14 13 14 1 32 33 1 32 33 1 32 33 2 16 2 16 3 15 3 15 17 34 17 34 17 18 17 18 4 16 4 16 5 19 5 19 4 15 4 15 20 21 20 21 3 22 3 22 6 23 6 23 24 35 24 35 24 36 24 36 23 37 23 37 22 37 22 37 41 42 43 41 42 43 -113.4542 7.2982 127.7829 -25.7809 -147.5944 94.0632 104.8868 -14.5838 -136.9554 8.159 -172.2015 -179.4478 1.1905 -0.6785 179.3573 90.0025 -89.7544 -48.093 -167.6798 73.8295 -120.0248 60.0048 -120.1189 60.0012 13.8639 135.6472 -103.9146 -106.8804 14.9029 135.3411 136.8195 -101.3972 19.041 -28.2899 -151.319 87.2529 80.1477 -42.8814 -164.3094 -150.5688 86.4022 -35.0259 -9.8321 172.9161 -120.3804 62.3678 108.549 -68.7029 33.881 153.8037 -83.7916 158.6794 -81.3978 41.0068 -81.6522 38.2705 160.6752 1.5975 -178.0488 179.1606 -0.4857 -1.4742 177.9257 -178.4662 0.9336 -179.8523 0.3944 -0.2417 -179.995 178.6749 -0.9323 -0.6851 179.7077 -179.778 -0.0273 -0.1784 179.5723 -179.794 0.1604 0.5959 -179.4496 -179.7475 0.4893 0.0049 -179.7582 -179.7526 0.1945 0.293 -179.7599 -0.0427 179.9204 -179.99 -0.0269 0.0899 -179.9403 -179.9639 0.0059 179.9949 -0.0682 0.0291 179.9661 179.9843 0.6731 0.0129 -179.2982 -0.0105 179.8344 -179.9481 -0.1031 -0.0106 -179.8556 179.315 -0.5299 -80.7421 160.3387 43.3842 99.3757 -19.5436 -136.498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 18915 NPrTT= 98518 LenC2= 15929 LenP2D= 50027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.59D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00246 0.00481 0.00945 0.01170 0.01347 0.01609 0.01640 0.01699 0.01779 0.01841 0.01928 0.02056 0.02096 0.02138 0.02144 0.02152 0.02154 0.02160 0.02213 0.02224 0.02237 0.02264 0.02422 0.03070 0.03646 0.03692 0.03912 0.04566 0.04820 0.05042 0.05256 0.05517 0.05753 0.06015 0.06927 0.07134 0.07411 0.07503 0.08222 0.08891 0.09156 0.10257 0.10547 0.10953 0.11254 0.11709 0.15524 0.15757 0.15876 0.15987 0.15996 0.15999 0.16032 0.16057 0.16086 0.16231 0.18161 0.20192 0.21627 0.22154 0.23488 0.23575 0.24112 0.24481 0.24635 0.24865 0.24913 0.24967 0.25024 0.25067 0.25082 0.25550 0.26087 0.27021 0.29382 0.29887 0.30963 0.32372 0.32791 0.33047 0.33904 0.34045 0.34148 0.34204 0.34224 0.34254 0.34321 0.34409 0.34429 0.34470 0.34538 0.34554 0.35019 0.35160 0.35209 0.35261 0.35407 0.36683 0.36949 0.38015 0.38531 0.40825 0.40984 0.42382 0.43288 0.43665 0.45043 0.45318 0.46209 0.46407 0.46787 0.47278 0.47581 0.48305 0.48340 0.49372 0.50240 0.51361 0.52459 0.68344 0.92905 0.93261 RFO step: Lambda=-4.13944088D-08. 1 2 3 0.00117971 0.00000267 0.00000000 0.00000247 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.69558 2.82590 2.89445 2.63181 2.65823 2.65415 2.64322 2.79789 2.41051 2.66418 2.72621 2.33324 2.97925 2.95633 2.86064 2.08282 2.07542 2.91162 2.08157 2.08610 2.66196 2.64277 2.07801 2.09081 2.65866 2.70787 2.73483 2.79722 2.66650 2.06300 2.82460 2.68953 2.70851 2.66351 2.66188 2.65781 2.06556 2.67296 2.06698 2.06833 2.08188 2.07855 2.09320 2.86341 2.08531 2.07811 2.08415 1.87064 1.87836 2.08670 2.05964 2.16502 1.80181 1.79403 1.95437 2.00141 1.94189 1.95898 1.93593 1.88822 1.88548 1.85248 1.83041 2.06989 1.79965 1.95162 1.91760 1.97394 1.92161 1.89782 1.92509 2.29415 2.06358 1.80790 1.85312 1.91003 2.00279 1.96312 1.91867 1.97406 2.16805 2.14105 2.01414 2.13202 2.13696 2.03884 2.08114 2.16318 2.06615 2.12858 2.08819 2.13985 2.01931 2.11892 2.15080 2.11009 2.02153 2.09460 2.15994 2.02855 2.11990 2.00998 2.15331 2.13001 2.02995 2.11604 2.06823 2.08165 2.13316 2.09853 2.06715 2.11725 2.10061 2.09214 2.09029 1.92091 1.82855 1.91905 1.92059 1.94882 1.92229 2.04283 2.02824 2.21057 1.95182 1.89683 1.89908 1.91659 1.89518 1.90379 -1.62400 0.40109 2.66216 -0.65791 -2.77390 1.43924 2.02474 -0.02234 -2.22717 0.03741 -3.11111 -3.00327 0.15026 -0.12986 3.01224 1.47669 -1.77201 -1.16337 3.05570 0.99050 -1.41973 1.84889 3.06511 -0.13233 0.00896 2.08766 -2.14437 -2.07752 0.00118 2.05234 2.09949 -2.10500 -0.05384 -0.39494 -2.52099 1.65316 1.54233 -0.58373 -2.69276 -2.49402 1.66311 -0.44592 0.02045 3.13176 -1.92147 1.18984 2.12345 -1.04842 0.63770 2.64968 -1.42293 2.74863 -1.52258 0.68800 -1.40757 0.60441 2.81499 -0.03773 3.11067 3.12963 -0.00515 0.01471 -3.13886 3.12406 -0.02951 -3.11373 0.05287 0.02029 -3.09630 -3.10816 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0.00053 0.00032 0.00021 0.00030 0.00020 0.00034 0.00023 -0.00023 -0.00024 -0.00025 -0.00028 -0.00029 -0.00030 -0.00030 -0.00031 -0.00032 -0.00006 -0.00003 0.00003 0.00006 0.00005 0.00009 -0.00007 -0.00003 0.00002 -0.00005 -0.00001 -0.00008 -0.00001 -0.00011 -0.00006 -0.00015 0.00001 0.00011 0.00010 0.00021 0.00000 0.00011 -0.00010 0.00001 0.00001 -0.00008 0.00008 -0.00001 0.00006 -0.00001 -0.00004 -0.00012 -0.00003 -0.00006 0.00004 0.00001 -0.00001 0.00004 -0.00009 -0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00010 0.00007 0.00005 0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00005 -0.00003 -0.00002 0.00000 0.00159 0.00139 0.00156 0.00185 0.00165 0.00182 0.00003 0.00001 -0.00011 0.00008 0.00011 0.00010 0.00011 0.00000 -0.00005 0.00018 -0.00018 0.00004 -0.00001 0.00002 -0.00007 -0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00006 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00007 -0.00006 -0.00001 -0.00002 -0.00009 -0.00002 -0.00008 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 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-0.00050 -0.00048 -0.00037 -0.00053 -0.00051 -0.00040 0.00040 0.00049 0.00046 0.00041 0.00049 0.00047 0.00041 0.00050 0.00047 0.00033 0.00044 0.00031 0.00042 0.00034 0.00045 -0.00019 -0.00024 -0.00019 -0.00025 -0.00030 -0.00026 -0.00025 -0.00030 -0.00026 -0.00003 0.00009 -0.00012 0.00000 0.00009 -0.00007 0.00021 0.00005 0.00020 -0.00003 0.00006 -0.00016 -0.00032 -0.00057 -0.00015 -0.00041 0.00020 0.00021 0.00047 0.00048 0.00003 0.00004 -0.00025 -0.00024 -0.00019 -0.00017 0.00003 0.00005 0.00005 0.00019 0.00004 0.00018 0.00043 0.00023 0.00030 0.00010 -0.00017 -0.00018 -0.00003 -0.00004 -0.00028 -0.00028 -0.00009 -0.00009 -0.00002 -0.00008 -0.00002 -0.00008 0.00003 0.00000 0.00003 0.00000 0.00003 0.00006 0.00008 0.00012 0.00310 0.00268 0.00298 0.00420 0.00378 0.00408 2.69561 2.82591 2.89434 2.63189 2.65834 2.65425 2.64333 2.79789 2.41046 2.66436 2.72603 2.33328 2.97924 2.95635 2.86056 2.08280 2.07542 2.91163 2.08157 2.08607 2.66191 2.64278 2.07799 2.09079 2.65863 2.70785 2.73490 2.79717 2.66650 2.06298 2.82450 2.68950 2.70842 2.66348 2.66189 2.65781 2.06555 2.67294 2.06697 2.06832 2.08184 2.07856 2.09318 2.86339 2.08526 2.07810 2.08421 1.87057 1.87835 2.08658 2.05982 2.16512 1.80183 1.79402 1.95437 2.00142 1.94185 1.95901 1.93593 1.88823 1.88539 1.85250 1.83050 2.06985 1.79970 1.95157 1.91762 1.97387 1.92163 1.89785 1.92511 2.29418 2.06353 1.80793 1.85308 1.91001 2.00275 1.96315 1.91871 1.97405 2.16805 2.14107 2.01406 2.13200 2.13705 2.03877 2.08116 2.16323 2.06619 2.12860 2.08814 2.14017 2.01901 2.11890 2.15082 2.11008 2.02151 2.09467 2.15996 2.02846 2.11984 2.00998 2.15336 2.13003 2.02985 2.11612 2.06826 2.08157 2.13322 2.09853 2.06708 2.11732 2.10055 2.09216 2.09033 1.92094 1.82848 1.91901 1.92061 1.94891 1.92224 2.04277 2.02848 2.21044 1.95222 1.89691 1.89850 1.91667 1.89519 1.90378 -1.62366 0.40146 2.66244 -0.65802 -2.77396 1.43918 2.02525 -0.02186 -2.22670 0.03711 -3.11153 -3.00240 0.15129 -0.13081 3.01146 1.47522 -1.77348 -1.16293 3.05613 0.99105 -1.42102 1.84759 3.06646 -0.12999 0.00847 2.08718 -2.14473 -2.07802 0.00069 2.05197 2.09896 -2.10551 -0.05424 -0.39453 -2.52051 1.65362 1.54274 -0.58324 -2.69229 -2.49361 1.66361 -0.44545 0.02078 3.13219 -1.92116 1.19026 2.12379 -1.04798 0.63752 2.64945 -1.42312 2.74838 -1.52288 0.68774 -1.40782 0.60411 2.81473 -0.03776 3.11076 3.12951 -0.00516 0.01480 -3.13893 3.12427 -0.02946 -3.11353 0.05284 0.02036 -3.09646 -3.10848 0.02524 0.04606 -3.10340 2.99870 -0.02978 -0.13461 3.12010 2.89195 -0.20791 -0.25811 2.92521 -3.03777 -0.00187 0.07963 3.11554 -2.87274 0.25353 0.22818 -2.92874 -0.06350 3.07735 3.09229 -0.05004 0.17388 -3.10094 -2.98250 0.02586 -3.10656 0.01765 0.03573 -3.12324 3.02672 -0.09102 0.01106 -3.10668 0.00426 3.12758 -3.11941 0.00391 -0.02691 3.13294 3.09013 -0.03321 -0.78793 -2.90701 1.30539 2.29276 0.17367 -1.89711 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.009890 0.001180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.539872e-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 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 8 9 10 10 10 11 11 12 12 13 14 15 15 16 16 18 19 19 20 21 22 22 23 23 24 25 25 25 26 27 27 27 9 12 9 13 14 20 17 25 18 21 26 26 9 10 11 28 29 12 30 31 13 14 32 33 16 15 17 18 17 34 19 20 21 22 23 24 35 24 36 37 38 39 40 27 41 42 43 1.4264 1.4954 1.5317 1.3927 1.4067 1.4045 1.3987 1.4806 1.2756 1.4098 1.4426 1.2347 1.5766 1.5644 1.5138 1.1022 1.0983 1.5408 1.1015 1.1039 1.4086 1.3985 1.0996 1.1064 1.4069 1.4329 1.4472 1.4802 1.4111 1.0917 1.4947 1.4232 1.4333 1.4095 1.4086 1.4065 1.093 1.4145 1.0938 1.0945 1.1017 1.0999 1.1077 1.5153 1.1035 1.0997 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 14 17 21 9 9 9 10 10 11 1 1 1 2 2 8 8 8 8 12 12 30 8 8 13 1 1 1 10 10 32 2 2 11 3 3 11 14 14 17 13 13 17 4 4 15 5 5 15 18 18 20 3 3 19 6 6 19 20 20 24 21 21 24 22 22 23 4 4 4 38 38 39 6 6 7 26 26 26 41 41 42 1 2 3 4 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 12 13 20 25 26 10 11 28 11 28 28 2 8 29 8 29 29 12 30 31 30 31 31 13 14 14 10 32 33 32 33 33 11 16 16 11 15 15 17 18 18 17 34 34 15 16 16 15 19 19 20 21 21 19 22 22 19 23 23 24 35 35 24 36 36 23 37 37 38 39 40 39 40 40 7 27 27 41 42 43 42 43 43 107.1797 107.6221 119.5589 118.0085 124.0465 103.2361 102.7902 111.9771 114.6724 111.2623 112.2414 110.9207 108.1871 108.0299 106.139 104.8745 118.5958 103.1125 111.8196 109.8704 113.0986 110.1001 108.7372 110.2996 131.445 118.2344 103.5848 106.1761 109.4367 114.7514 112.4786 109.9318 113.1055 124.2201 122.6732 115.4015 122.1559 122.4389 116.8167 119.2407 123.941 118.3817 121.9586 119.6443 122.6046 115.6977 121.4052 123.2318 120.8993 115.8251 120.0118 123.7555 116.2272 121.4611 115.1633 123.3756 122.0408 116.3077 121.2403 118.5011 119.2697 122.2213 120.237 118.4391 121.3094 120.3564 119.8705 119.7649 110.0598 104.7679 109.9536 110.0417 111.6593 110.1389 117.0455 116.2093 126.6562 111.8312 108.6801 108.8094 109.8122 108.5857 109.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 12 12 12 9 9 9 13 13 13 9 9 20 20 14 14 25 25 17 17 17 26 26 21 21 10 10 10 11 11 11 28 28 28 9 9 9 11 11 11 28 28 28 9 9 10 10 28 28 8 8 8 30 30 30 31 31 31 8 8 14 14 8 8 13 13 2 2 11 11 3 3 11 11 14 14 18 18 14 14 17 17 13 13 34 34 5 5 15 15 18 18 21 21 18 18 20 20 3 3 19 19 6 6 19 19 20 20 35 35 21 21 36 36 6 6 6 7 7 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 9 9 9 12 12 12 9 9 9 13 13 14 14 20 20 17 17 25 25 25 21 21 26 26 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 2 8 29 10 32 33 1 8 29 11 16 11 15 19 22 15 16 38 39 40 19 23 7 27 1 2 29 1 2 29 1 2 29 12 30 31 12 30 31 12 30 31 13 14 13 14 13 14 1 32 33 1 32 33 1 32 33 2 16 2 16 3 15 3 15 17 34 17 34 17 18 17 18 4 16 4 16 5 19 5 19 4 15 4 15 20 21 20 21 3 22 3 22 6 23 6 23 24 35 24 35 24 36 24 36 23 37 23 37 22 37 22 37 41 42 43 41 42 -93.0482 22.9808 152.5306 -37.6956 -158.9329 82.4623 116.0088 -1.2802 -127.6075 2.1434 -178.2536 -172.0748 8.6093 -7.4402 172.5884 84.6081 -101.5287 -66.6559 175.0785 56.7514 -81.3446 105.9333 175.6176 -7.5818 0.5135 119.6138 -122.8632 -119.0329 0.0674 117.5904 120.292 -120.6076 -3.0847 -22.6282 -144.4422 94.7192 88.3687 -33.4453 -154.2838 -142.897 95.289 -25.5495 1.1716 179.4364 -110.092 68.1728 121.665 -60.0702 36.5377 151.8157 -81.5277 157.4849 -87.2371 39.4195 -80.6477 34.6303 161.2869 -2.1616 178.2284 179.3146 -0.2953 0.8427 -179.8436 178.9955 -1.6908 -178.4035 3.0291 1.1627 -177.4047 -178.0845 1.4791 2.6478 -177.7886 171.8014 -1.7182 -7.7396 178.7408 165.6953 -11.9147 -14.7741 167.6159 -174.0406 -0.0972 4.561 178.5043 -164.5986 14.5154 13.0717 -167.8143 -3.6629 176.3061 177.1583 -2.8727 9.9721 -177.6606 -170.8831 1.4842 -177.9767 1.0275 2.0526 -178.9433 173.4197 -5.2104 0.635 -177.9951 0.2425 179.1974 -178.7306 0.2242 -1.5435 179.5006 177.0466 -1.9093 -45.3227 -166.7133 74.6222 131.1248 9.7342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.20979999999975 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3.223823 2.181306 4.178858 1.093419 4.628222 5.038730 6.094174 5.769028 6.414194 7.191366 7.263306 6.337133 8.484261 6.839507 8.860200 8.119738 8.762444 10.684517 10.580911 4.149216 3.791719 2.695293 2.384651 0.000000 2.057397 3.412260 4.191186 5.963788 6.607761 8.112434 10.418983 2.828279 2.851652 2.170269 3.028515 1.095524 3.360948 3.754536 4.579141 4.282553 4.810200 5.686656 5.967020 5.285139 7.216341 6.061460 7.797669 7.290792 7.167988 9.325867 9.268265 3.887781 3.812411 2.440116 3.044230 1.777410 0.000000 4.770992 2.710055 5.279385 2.599978 4.910563 7.434906 9.458602 4.492866 4.069449 5.578178 3.406837 5.342912 2.150850 3.912133 3.418199 1.085072 2.165751 4.660575 5.912125 6.097604 7.141027 7.452622 8.324422 8.459884 3.260884 8.298238 7.804172 5.072589 4.747986 5.968869 6.475111 6.359509 4.914682 0.000000 6.888951 7.038498 2.576138 7.192887 5.715560 5.243580 6.799397 4.913266 6.434090 4.653871 4.803908 5.919163 6.155614 3.942334 4.812834 6.769359 6.185305 4.624781 3.401867 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6.684122 5.077446 4.731902 6.411171 6.017603 3.674006 4.273049 6.451691 5.705789 3.844667 2.493853 1.409466 2.834788 0.000000 9.285049 8.691310 4.195958 6.822756 4.358978 2.394164 4.488635 7.178521 8.641844 7.203856 6.402188 8.359456 7.448883 5.080643 4.988342 7.451681 6.337501 3.866772 2.476410 2.793918 1.408605 2.447365 0.000000 8.636849 8.346209 3.668079 7.319470 5.148949 3.701079 5.845051 6.516533 8.055827 6.413140 6.015694 7.692757 7.231578 4.841884 5.151904 7.501215 6.581475 4.357341 2.864273 2.420033 2.447767 1.406452 1.414467 0.000000 7.941569 5.752554 5.758782 1.480579 2.962453 5.710617 5.721734 6.647077 6.947665 7.659508 5.174439 7.920734 4.626426 4.638081 3.339822 3.363263 2.468524 3.542192 5.026765 5.922323 5.885614 7.301158 7.265263 7.877595 0.000000 10.550708 9.193255 5.786934 5.605327 2.833397 1.442648 1.234700 8.521274 9.683970 8.992878 7.271635 9.887020 7.806045 5.907423 4.977718 7.205144 5.812979 3.508269 3.366860 4.680836 2.519172 5.262993 3.453666 4.748635 5.471984 0.000000 10.536681 9.112242 5.641214 5.911786 3.124849 2.511594 2.460559 8.342558 9.527881 8.991995 7.168079 10.018689 7.766593 5.840486 5.046523 7.271248 5.949180 3.678414 3.506372 4.618252 2.912245 5.153685 3.688946 4.748762 5.562227 1.515253 0.000000 3.194379 3.251455 3.068233 6.320885 6.602026 7.946631 9.697603 1.102179 2.236267 2.216480 2.183894 3.334427 3.171135 3.038562 4.374462 4.457247 4.925238 5.458790 5.461228 4.429739 6.777500 4.998352 7.172009 6.399654 7.079872 8.645147 8.287226 0.000000 2.051996 2.101394 5.189960 6.712046 7.929116 9.774238 11.302236 2.312824 1.098264 3.300952 3.219984 3.264186 3.099088 4.571954 5.573807 4.388239 5.460443 6.953795 7.372139 6.590993 8.779812 7.365353 9.384806 8.755459 7.475174 10.381332 10.093681 2.515917 0.000000 3.355913 4.142979 2.835529 6.300046 6.440344 7.167862 9.194742 2.223009 3.377239 1.101520 2.716676 2.217871 3.773814 3.075017 4.320035 4.825397 5.035968 5.198777 4.912309 3.863455 6.038422 4.251463 6.290658 5.518576 7.464545 8.240064 8.345847 2.815683 4.286103 0.000000 2.803030 4.299943 3.979628 7.574837 7.862438 8.714794 10.727422 2.200007 2.998005 1.103917 3.486579 2.182116 4.427823 4.247431 5.624547 5.735851 6.225844 6.618160 6.343254 5.150739 7.499317 5.356004 7.645955 6.689633 8.632833 9.706590 9.617681 2.383512 3.561648 1.792540 0.000000 2.088455 4.173900 5.485826 7.703623 8.659655 9.707982 11.614683 3.398820 3.255875 2.236486 4.317159 1.099634 4.635652 5.278012 6.362486 5.780382 6.538137 7.519232 7.528615 6.614406 8.699873 7.045392 9.030247 8.285383 8.972166 10.762425 10.940800 4.164986 4.007917 2.801294 2.456665 0.000000 2.135767 3.079048 4.617094 5.975603 7.155292 8.443809 10.190164 2.878194 2.791691 2.213965 3.161801 1.106409 3.233798 4.057843 4.894244 4.167986 4.896266 6.109815 6.363020 5.713178 7.587508 6.447891 8.150274 7.650898 7.295487 9.425034 9.690682 3.928226 3.824360 2.492354 3.101279 1.806335 0.000000 5.011414 2.777651 5.325418 2.577921 5.091261 7.605523 8.421798 4.585761 4.240479 5.544668 3.463276 5.293855 2.190226 3.921338 3.476615 1.091691 2.169492 4.750282 5.982619 6.187424 7.265803 7.530435 8.436639 8.551817 3.422534 7.920071 8.029487 5.323577 4.796781 5.724581 6.546137 6.296272 4.670673 0.000000 6.919602 7.001075 2.560943 7.311391 5.813461 5.328392 7.497676 4.823384 6.397787 4.625137 4.756546 6.053193 6.131025 3.961659 4.853614 6.783973 6.237301 4.691561 3.467489 2.165138 3.927366 1.093046 3.451619 2.193678 8.024657 6.342457 6.151387 4.569714 7.016624 3.874313 4.696445 6.591900 6.265474 7.871876 0.000000 10.344973 9.753307 5.288510 7.612084 5.025273 2.574063 4.356235 8.265601 9.726370 8.245406 7.478512 9.379127 8.493619 6.145994 5.958992 8.427097 7.256052 4.736174 3.453508 3.886797 2.155929 3.444891 1.093799 2.192050 7.983519 3.491671 3.861145 8.259269 10.477450 7.302445 8.669892 10.015525 9.141597 9.380782 4.370090 0.000000 9.306857 9.214836 4.543409 8.408628 6.223677 4.567696 6.631586 7.233675 8.797179 7.000750 6.895287 8.319272 8.166189 5.803595 6.213893 8.519873 7.647101 5.451718 3.958764 3.416449 3.436561 2.170120 2.176194 1.094515 8.968961 5.577839 5.545101 7.044414 9.467011 6.106162 7.135362 8.813448 8.358534 9.580583 2.534488 2.526476 0.000000 8.353707 6.261187 5.449193 2.127154 2.217141 4.921745 4.854862 6.777771 7.295728 7.787579 5.304611 8.248564 5.033764 4.530247 3.202471 3.941680 2.812458 3.004580 4.405584 5.411299 5.135151 6.730838 6.504823 7.190485 1.101685 4.537597 4.504685 7.085843 7.817085 7.505804 8.704955 9.306594 7.694618 4.239840 7.521570 7.177068 8.268019 0.000000 8.756549 6.573842 6.715103 2.057226 3.552244 6.100608 5.789069 7.613163 7.844937 8.551337 6.134630 8.706119 5.503658 5.601871 4.257142 4.157962 3.334545 4.320560 5.783309 6.790293 6.489728 8.152508 7.894892 8.628266 1.099923 5.772564 6.035046 8.108432 8.397961 8.322707 9.559527 9.726884 7.992851 4.019425 8.928314 8.521449 9.717670 1.803911 0.000000 7.733448 5.403917 6.040382 2.130347 3.814073 6.613666 6.669774 6.528764 6.653599 7.697446 5.148709 7.920317 4.444690 4.849049 3.748867 3.237473 2.743457 4.217938 5.673868 6.397612 6.651777 7.779899 7.988809 8.478255 1.107672 6.346084 6.234985 6.900460 7.039359 7.656867 8.631065 8.993485 7.378230 3.139657 8.405043 8.766610 9.559460 1.827962 1.809895 0.000000 10.583505 9.354977 5.475812 6.630196 3.819885 2.725416 3.233468 8.299807 9.596818 8.868270 7.270734 10.015334 8.043318 5.933666 5.383835 7.729332 6.467977 4.056088 3.486686 4.348453 2.739013 4.601444 3.112293 4.052820 6.404463 2.181125 1.103500 8.143115 10.143516 8.192947 9.387297 10.890395 9.785085 8.577931 5.550905 3.235780 4.726316 5.366070 6.972142 7.022512 0.000000 11.480219 9.939868 6.672014 6.524760 3.886788 3.414408 2.610796 9.290575 10.421677 10.014140 8.092692 11.024912 8.606153 6.803789 5.940323 8.025534 6.706420 4.618869 4.588614 5.695775 3.986447 6.212444 4.684671 5.759496 5.957615 2.138384 1.099687 9.207237 10.939252 9.402414 10.641784 11.969119 10.686540 8.706807 7.188516 4.711228 6.485675 4.871983 6.319200 6.588299 1.802673 0.000000 9.699773 8.162898 5.003638 5.086741 2.457572 2.887657 3.089259 7.517917 8.628597 8.297711 6.308839 9.291846 6.837053 5.043142 4.215232 6.333483 5.055704 2.985141 3.115462 4.192046 3.005852 4.955627 3.994878 4.859995 4.685461 2.142423 1.102885 7.460997 9.151165 7.746371 8.952055 10.259933 8.979353 7.083238 5.897492 4.432923 5.764356 3.621091 5.279819 5.265834 1.791609 1.794034 0.000000 0.3479213 0.1239331 0.0959530 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= 289 289 289 289 289 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18915 NPrTT= 98518 LenC2= 15829 LenP2D= 49499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.01D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 289 289 289 289 289 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1296.15096242463 -1295.59222847577 0.558733948859 -1296.16140202202 -0.569173546251 -1296.53671462680 -0.375312604773 -1296.56690110556 -0.030186478759 -1296.61413231392 -0.047231208364 -1296.61716106645 -0.003028752528 -1296.61810084207 -0.000939775624 -1296.61815076558 -0.000049923509 -1296.61815992857 -0.000009162989 -1296.61838418950 -0.000224260933 -1296.61838478635 -0.000000596845 -1296.61838480513 -0.000000018779 -1296.61838507006 -0.000000264933 -1296.61838509639 -0.000000026329 -1296.61838509997 -0.000000003576 -1296.61838510011 -0.000000000143 -1296.61838510019 -0.000000000078 -1296.61838510007 0.000000000112 -1296.61838510 19 1.292916172381e+03 -8.042020039176e+03 2.946964266922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060896769. IVT= 296476 IEndB= 296476 NGot= 2818572288 MDV= 1771584432 LenX= 1771584432 LenY= 1771492787 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.43365835e-01 1.77768821e+00 1.94311710e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023500184 -0.013108438 0.009916329 -0.010522908 -0.010316304 0.003110352 -0.007388960 0.013400425 0.003359499 0.001161876 -0.009815780 -0.027392606 0.043926272 -0.055793976 -0.014489887 0.018672277 -0.013921743 -0.030801922 0.018324228 -0.000809351 -0.019628164 0.008451329 -0.004858812 0.006456066 -0.034080374 0.022097032 0.021363626 0.000833340 0.020851754 -0.000184031 0.006694919 0.015022208 0.002455362 0.011806595 0.009574889 -0.024585373 0.015163378 -0.011376026 -0.008272146 -0.025831264 -0.017620710 0.000253411 0.031215345 0.007262011 -0.002104011 -0.006159036 -0.014997105 -0.001987261 -0.019304116 0.000001477 0.007524075 -0.028616837 0.028298191 0.008872742 -0.014446694 -0.021192527 -0.004586555 0.018953323 0.022553903 0.000057177 -0.007846454 0.028885128 0.003999983 -0.007490989 0.015950029 0.004749057 0.011489866 0.008609243 -0.000557586 -0.002556387 0.003844265 0.001708098 0.008600411 -0.010148201 0.010458004 -0.006084909 -0.005499843 0.027583112 0.008963892 -0.013905279 0.012044474 -0.001755680 0.004524758 0.005029041 -0.006882002 -0.007409421 0.001071854 0.005904385 0.000205138 -0.000040773 -0.001425760 0.005771643 0.002978756 -0.005708081 0.002060819 -0.002165535 0.006278846 -0.001337838 -0.008038046 -0.000900295 -0.005145721 -0.001500832 -0.005468247 0.002039167 0.001296255 0.005659291 -0.002839361 -0.002094594 0.001768471 0.005096634 0.000554088 0.004801865 0.003883849 0.005265683 0.002722260 -0.001468256 -0.004295413 -0.006663469 -0.004507912 0.006956837 -0.004663415 0.004925656 0.003485758 0.004301385 0.001078800 0.004267885 -0.008397492 0.000135585 -0.002092788 0.055793976 0.013549133 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1296.67104930136 -1296.67106882544 -0.000019524078 -1296.67106804105 0.000000784391 -1296.67106895946 -0.000000918415 -1296.67106899209 -0.000000032630 -1296.67106900388 -0.000000011788 -1296.67106900449 -0.000000000613 -1296.67106900469 -0.000000000201 -1296.67106900472 -0.000000000023 -1296.67106900 9 1.290758953431e+03 -7.951562156524e+03 2.903367047429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060896769. IVT= 296476 IEndB= 296476 NGot= 2818572288 MDV= 1771584432 LenX= 1771584432 LenY= 1771492787 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.850003 -18.811139 -18.807750 -18.794706 -18.780669 -18.761175 -18.753078 -10.037326 -10.021850 -10.006311 -10.005999 -10.003850 -9.996982 -9.989712 -9.989128 -9.963618 -9.950678 -9.949841 -9.942892 -9.941639 -9.936325 -9.935967 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0.977370 0.986047 0.988793 1.009871 1.016044 1.032211 1.042623 1.051680 1.062452 1.082208 1.087233 1.090889 1.103615 1.115586 1.125937 1.128419 1.150669 1.160266 1.164205 1.170142 1.179660 1.187196 1.193805 1.205886 1.226135 1.235402 1.245061 1.256775 1.277069 1.367048 1.382488 1.427195 1.454267 1.638584 1.672965 1.699172 1.739403 1.765517 1.798304 1.847685 22.243524 22.390575 22.412198 22.459668 22.507051 22.520990 22.528820 22.536997 22.557422 22.580377 22.598416 22.600657 22.617448 22.633422 22.648577 22.677743 22.707446 22.717917 22.759239 22.803107 41.498945 41.506016 41.515365 41.541107 41.552632 41.572283 41.591013 29.114748 29.115620 29.114888 29.116718 29.117082 29.116680 29.116559 15.958953 15.959980 15.954176 15.953691 15.954673 15.955802 15.956457 15.953294 15.958597 15.956760 15.951759 15.955668 15.951892 15.950700 15.953688 15.958490 15.953739 15.956784 15.952722 15.954584 2.546988 2.339072 2.519900 2.492055 2.572167 2.656473 2.724295 1.626213 1.699062 1.610236 1.722276 1.767500 1.762743 1.719657 1.649057 1.667477 1.668436 1.700169 1.719283 1.800101 1.616414 1.674823 1.624284 1.703663 1.813854 1.627858 1.258745 1.431571 1.595301 1.626747 1.430753 1.521476 1.518717 1.424858 1.341048 1.651567 1.307194 1.511975 1.395917 1.435014 1.373645 1.490241 1.421128 1.462646 1.485072 2.059070 1.513920 1.820799 1.699233 1.501618 1.434740 1.420853 1.670034 1.610968 1.681551 1.878369 2.170433 1.717116 2.144810 1.675897 2.318262 1.763402 2.115931 1.958363 2.180081 2.260856 1.916583 1.814724 2.429488 1.914701 1.565118 1.717207 1.790576 2.238877 1.849587 2.418095 2.296140 1.920879 2.150857 1.974636 2.094826 1.513586 1.782340 1.553231 1.532605 1.381851 1.554557 1.734600 1.412127 1.573449 1.682644 1.473874 1.490440 1.635616 1.589863 1.605073 1.429769 1.632361 1.677401 1.665183 1.223380 1.463319 1.501155 1.530170 1.797897 1.794714 1.927945 1.649343 1.906556 1.373483 1.571646 1.430127 1.692719 1.569641 1.435466 1.589734 1.429214 1.406588 1.903543 1.538567 1.583142 1.676983 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2.846553 3.089587 2.854737 2.995231 2.907097 3.200371 3.038011 3.139905 5.130258 5.196163 5.277138 5.354044 5.370151 5.445341 5.351211 57.409012 57.403660 57.407545 57.399842 57.409711 57.406615 57.393678 57.406969 57.409731 57.412169 57.390761 57.397513 57.404187 57.396265 57.383242 57.399852 57.396521 57.393933 57.386024 57.390923 105.844960 105.844270 105.846396 105.843342 105.842371 105.841289 105.841532 1.290758953431D+03 PT13365.800S Sat Sep 2 17:23:04 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 H H H H H H H H H H H H H H H H -0.174940 -0.183918 -0.233533 -0.236812 -0.169595 -0.209347 -0.145475 -0.289358 -0.127985 -0.473984 0.074787 -0.330309 0.311130 0.049301 0.028139 -0.587398 0.253894 0.044538 -0.003569 0.233915 0.290352 -0.407570 -0.403069 -0.190759 -0.525538 0.158676 -0.773490 0.293733 0.238306 0.259096 0.232968 0.236101 0.213340 0.285140 0.266130 0.277073 0.245724 0.217046 0.248620 0.213671 0.256691 0.263575 0.274701 0.00000 -18.76117 -18.75308 -10.03733 -10.02185 -10.00631 -10.00600 -10.00385 -9.99698 -9.98971 -9.98913 -9.96362 -9.95068 -9.94984 -9.94289 -9.94164 -9.93632 -9.93597 -9.93576 -9.93121 -9.92710 -9.92262 -9.91074 -1.03604 -1.00921 -1.00800 -0.96236 -0.96011 -0.95044 -0.94380 -0.81745 -0.80351 -0.76003 -0.73348 -0.72637 -0.70618 -0.69947 -0.68808 -0.68190 -0.63474 -0.62365 -0.61712 -0.58835 -0.57401 -0.56277 -0.54499 -0.53022 -0.52484 -0.50682 -0.49494 -0.47685 -0.47104 -0.45980 -0.45873 -0.44955 -0.44372 -0.43573 -0.43429 -0.42752 -0.41316 -0.40936 -0.40606 -0.40201 -0.39823 -0.38576 -0.38484 -0.37743 -0.37243 -0.36891 -0.36660 -0.36046 -0.35730 -0.35317 -0.35155 -0.34205 -0.33723 -0.33257 -0.32497 -0.31602 -0.31445 -0.30893 -0.29776 -0.28154 -0.26650 -0.25219 -0.25052 -0.24674 -0.22884 -0.22479 -0.21783 -0.21634 -0.20662 -0.10991 -0.07028 -0.05931 -0.05178 -0.04240 -0.00213 0.02129 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0.91896 0.93032 0.93910 0.94720 0.95974 0.96669 0.96945 0.97737 0.98605 0.98879 1.00987 1.01604 1.03221 1.04262 1.05168 1.06245 1.08221 1.08723 1.09089 1.10361 1.11559 1.12594 1.12842 1.15067 1.16027 1.16420 1.17014 1.17966 1.18720 1.19380 1.20589 1.22614 1.23540 1.24506 1.25678 1.27707 1.36705 1.38249 1.42720 1.45427 1.63858 1.67297 1.69917 1.73940 1.76552 1.79830 1.84769 22.24352 22.39058 22.41220 22.45967 22.50705 22.52099 22.52882 22.53700 22.55742 22.58038 22.59842 22.60066 22.61745 22.63342 22.64858 22.67774 22.70745 22.71792 22.75924 22.80311 41.49894 41.50602 41.51537 41.54111 41.55263 41.57228 41.59101 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13244 0.85926 0.95633 0.88962 1.13589 1.21327 1.05407 0.33694 0.38249 0.22573 1.13245 0.85918 0.95683 0.91115 1.03981 1.08914 1.26795 0.23951 0.28859 0.44923 1.13228 0.85936 0.94360 0.90911 1.06504 1.12679 1.25743 0.23685 0.29981 0.44603 1.13230 0.85946 0.93946 0.90781 1.27037 1.05265 1.11363 0.38033 0.23385 0.38392 1.13251 0.85916 0.96900 0.88924 1.22479 1.15958 0.98783 0.35277 0.30435 0.36801 1.13234 0.85934 0.94470 0.90612 1.14382 1.11607 1.17586 0.31688 0.27055 0.39836 1.13255 0.85912 0.98314 0.84377 1.04497 1.06480 1.26345 0.31345 0.29708 0.37071 1.17431 0.81401 0.72338 0.61801 0.84010 0.87414 0.91912 0.04556 0.06132 0.21506 1.17463 0.81388 0.76413 0.56376 0.88916 0.70990 0.85945 0.12218 0.07719 0.12646 1.17430 0.81419 0.72909 0.62750 0.91510 0.89207 0.85632 0.18000 0.14249 0.11529 1.17420 0.81385 0.74113 0.40827 0.90680 0.89369 0.85377 -0.00152 -0.08908 0.22604 1.17445 0.81414 0.74878 0.62429 0.82887 0.89317 0.85450 0.13623 0.16285 0.08557 1.17444 0.81375 0.77528 0.35162 0.77830 0.96377 0.80137 0.01643 -0.12306 0.16163 1.17440 0.81360 0.76450 0.40584 0.92953 0.78196 0.83096 -0.03083 0.09430 0.19076 1.17423 0.81379 0.73889 0.47524 0.90353 0.88682 0.85170 -0.10860 -0.11657 0.25179 1.17427 0.81403 0.74325 0.57345 0.90691 0.92629 0.82051 0.16612 0.18042 0.25397 1.17447 0.81380 0.76778 0.39925 0.91030 0.82318 0.77904 -0.00401 -0.02434 0.15567 1.17450 0.81366 0.77680 0.35954 0.90481 0.88018 0.72010 0.03885 0.07123 0.17665 1.17426 0.81379 0.74362 0.46812 0.89743 0.90619 0.83293 -0.05403 -0.09483 0.23783 1.17442 0.81371 0.77180 0.35783 0.74972 0.96532 0.82241 0.04379 -0.10258 0.18863 1.17444 0.81381 0.76836 0.37286 0.85736 0.87050 0.79914 0.00980 -0.05442 0.14903 1.17431 0.81406 0.74695 0.56419 0.92823 0.90961 0.80217 0.08180 0.14409 0.23642 1.17434 0.81403 0.74923 0.56662 0.93798 0.89824 0.79318 0.17793 0.03431 0.24011 1.17442 0.81412 0.75756 0.54275 0.90654 0.94260 0.75157 -0.03069 0.11438 0.21645 1.17439 0.81428 0.75000 0.69309 0.92489 0.85080 0.84541 0.15856 0.15004 0.15161 1.17475 0.81397 0.81291 0.23549 0.74675 0.75900 0.88997 0.10675 0.09146 0.12784 1.17417 0.81431 0.72923 0.71121 0.95720 0.94579 0.84618 0.23714 0.20807 0.14420 0.51292 0.20886 0.51719 0.22841 0.50978 0.24310 0.51377 0.25118 0.51534 0.24152 0.51428 0.26099 0.50598 0.21180 0.51064 0.22334 0.50990 0.22378 0.51401 0.24415 0.50642 0.22879 0.51337 0.24939 0.51329 0.28163 0.50536 0.25053 0.50572 0.23459 0.50051 0.21482 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 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 H H H H H H H H H H H H H H H H -0.186045 -0.233830 -0.276292 -0.273771 -0.247252 -0.264028 -0.173051 -0.285003 -0.100743 -0.446347 0.072849 -0.322856 0.286488 0.044988 0.129168 -0.559229 0.204858 0.083677 0.074696 0.214948 0.239126 -0.401833 -0.385982 -0.189700 -0.513068 0.241100 -0.767508 0.278221 0.254399 0.247116 0.235049 0.243139 0.224734 0.282214 0.266017 0.266327 0.241836 0.264791 0.237244 0.205076 0.244114 0.259688 0.284674 0.00000 -9.76692564e-01 2.36371207e+00 1.79344195e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4825 6.0080 4.5585 7.9397 -180.2934 -138.8741 -153.4116 9.2070 12.7902 -8.2930 -22.7670 18.6523 4.1148 9.2070 12.7902 -8.2930 27.7087 22.8945 -28.0904 -8.6442 129.1213 77.7703 -21.3293 7.5776 9.6335 -14.9599 -11228.8517 -3122.5831 -513.3631 569.6367 160.5862 308.7231 -50.9742 -65.9470 -31.0640 -2198.3873 -1623.2919 -707.6547 -126.2120 23.0991 15.8742 0 -1296.671069 7.313E-9 1.598E-5 -16.9267407,13.8675119,3.0592289,6.8451899,9.5091785,-6.1656661 C01 [X(C20H16O7)] -0.9766926 2.3637121 1.793442 @ 0.000004533 -0.000016597 0.000016548 -0.000006354 -0.000006616 -0.000011270 -0.000027387 0.000030125 0.000013786 -0.000009851 -0.000035714 -0.000006650 -0.000004196 0.000002658 0.000002515 0.000021409 -0.000062600 -0.000012216 -0.000005561 -0.000013390 -0.000001871 0.000009356 -0.000047149 0.000020819 -0.000003324 0.000024757 -0.000021539 -0.000022691 0.000029131 -0.000005622 -0.000017338 0.000010582 -0.000001144 0.000012140 -0.000013275 -0.000002542 0.000010486 0.000009024 0.000007531 0.000007106 -0.000048125 -0.000006252 0.000005448 0.000009888 0.000007677 0.000004068 -0.000007133 -0.000003848 0.000004540 0.000043075 0.000012949 -0.000001763 0.000021950 -0.000009082 -0.000001163 -0.000022071 -0.000002864 0.000039850 0.000008545 -0.000011095 -0.000042530 0.000029633 0.000020942 -0.000001310 -0.000005903 -0.000005305 -0.000000366 0.000007606 -0.000001049 0.000006928 0.000007703 -0.000004325 0.000024566 0.000000102 0.000024566 -0.000005091 0.000057930 0.000005843 0.000022270 0.000016257 0.000000429 -0.000009950 0.000009096 -0.000009648 0.000003062 -0.000000067 0.000005381 -0.000001525 -0.000015334 -0.000007076 0.000013197 -0.000001305 -0.000008638 -0.000004234 -0.000004133 0.000005060 -0.000005683 -0.000000998 -0.000001379 0.000004679 0.000000117 0.000004171 -0.000005135 -0.000002181 -0.000006260 -0.000001866 -0.000003606 -0.000002508 -0.000003633 -0.000000258 -0.000005207 -0.000004093 0.000002682 -0.000001756 -0.000003363 -0.000002754 0.000002782 0.000002486 -0.000002197 -0.000001348 -0.000007047 -0.000006049 0.000003122 0.000002255 0.000008080 0.000004788 -0.000002923 -0.000011488 -0.000008417 352.20979999999975 AuxInfo=1/0/N:27,25,24,23,22,10,12,16,26,8,21,20,17,13,11,19,15,18,14,9,7,5,4,1,6,3,2/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:43OOOOO1OO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2s8;s8;s8;s1s10;s2s11;s3s11;s14;s13;s4s15s16;s5s15;s18;s3s19;s6s19;s20;s21;s22s23;s4;s6s7;s26;s8;s9;s10;s10;s12;s12;s16;s22;s23;s24;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000151543 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H16O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.20979999999975 0 1 AuxInfo=1/0/N:27,25,24,23,22,10,12,16,26,8,21,20,17,13,11,19,15,18,14,9,7,5,4,1,6,3,2/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:43OOOOO1OO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2s8;s8;s8;s1s10;s2s11;s3s11;s14;s13;s4s15s16;s5s15;s18;s3s19;s6s19;s20;s21;s22s23;s4;s6s7;s26;s8;s9;s10;s10;s12;s12;s16;s22;s23;s24;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12477.inp" -scrdir="/scratch/" chk=000151543-Freq.chk nprocshared=8 mem=21GB #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 000151543 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 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 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000233 0.000061 0.115682 0.026295 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.641933e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2460.7650282627 302 712 302 96 96 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 43 43 43 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 0 352.20979999999975 AuxInfo=1/0/N:27,25,24,23,22,10,12,16,26,8,21,20,17,13,11,19,15,18,14,9,7,5,4,1,6,3,2/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:43OOOOO1OO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2s8;s8;s8;s1s10;s2s11;s3s11;s14;s13;s4s15s16;s5s15;s18;s3s19;s6s19;s20;s21;s22s23;s4;s6s7;s26;s8;s9;s10;s10;s12;s12;s16;s22;s23;s24;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.437432 0.000000 5.255102 4.705882 0.000000 6.856670 4.851492 4.969261 0.000000 8.150484 6.531858 4.163829 2.868436 0.000000 9.719014 8.622642 4.940125 5.464404 2.809514 0.000000 11.413825 9.967563 6.860757 5.949719 3.467574 2.285950 0.000000 2.433944 2.484755 3.007001 5.716650 6.310474 7.753321 9.497523 0.000000 1.426441 1.531676 4.477126 6.025923 7.232407 8.989678 10.578602 1.576552 0.000000 2.385906 3.502893 3.395185 6.542521 6.996844 8.015185 9.956720 1.564422 2.462186 0.000000 3.393006 2.337440 2.371125 4.230650 4.889152 6.588551 8.179523 1.513783 2.415313 2.591536 0.000000 1.495401 3.184012 4.622591 6.690328 7.683064 8.906592 10.743054 2.432083 2.351820 1.540762 3.241589 0.000000 3.339580 1.392694 3.664443 3.666124 5.146767 7.251773 8.576002 2.399044 2.361609 3.479744 1.408650 3.547875 0.000000 4.700062 3.628066 1.406673 3.756885 3.684746 5.206113 6.850809 2.655153 3.802816 3.402227 1.398494 4.268858 2.409150 0.000000 5.730539 4.221624 2.485486 2.496472 2.426463 4.455158 5.782750 3.941809 4.821572 4.705319 2.481727 5.340103 2.833938 1.432943 0.000000 4.606791 2.474425 4.234629 2.378907 4.404895 6.802551 7.823534 3.746131 3.726803 4.730511 2.470514 4.723298 1.406902 2.830172 2.492729 0.000000 5.647778 3.729610 3.767663 1.398734 3.004436 5.463777 6.412508 4.333338 4.750022 5.219849 2.838744 5.488079 2.420280 2.453335 1.447210 1.411053 0.000000 7.094950 5.698086 2.906590 3.032130 1.275588 3.019578 4.365436 5.167853 6.215198 5.780132 3.814932 6.558558 4.312993 2.513286 1.480227 3.869040 2.584112 0.000000 7.401396 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1.794033 0.000000 C20H16O7 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 0 352.20979999999975 AuxInfo=1/0/N:27,25,24,23,22,10,12,16,26,8,21,20,17,13,11,19,15,18,14,9,7,5,4,1,6,3,2/CRV:3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:43OOOOO1OO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2s8;s8;s8;s1s10;s2s11;s3s11;s14;s13;s4s15s16;s5s15;s18;s3s19;s6s19;s20;s21;s22s23;s4;s6s7;s26;s8;s9;s10;s10;s12;s12;s16;s22;s23;s24;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3479213 0.1239331 0.0959530 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= 18915 NPrTT= 98518 LenC2= 15829 LenP2D= 49499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.01D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 289 289 289 289 289 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1296.23036014137 -1296.31005480454 -0.079694663170 -1296.33792804678 -0.027873242249 -1295.78952126186 0.548406784925 -1296.63242031705 -0.842899055189 -1296.62702503826 0.005395278790 -1296.61858813028 0.008436907978 -1296.66944977510 -0.050861644818 -1296.67099416281 -0.001544387716 -1296.67103997556 -0.000045812747 -1296.67105339998 -0.000013424422 -1296.67109553604 -0.000042136055 -1296.67108770046 0.000007835582 -1296.67109670259 -0.000009002129 -1296.67109677644 -0.000000073856 -1296.67109688178 -0.000000105341 -1296.67109689293 -0.000000011148 -1296.67109689378 -0.000000000851 -1296.67109689386 -0.000000000075 -1296.67109689389 -0.000000000038 -1296.67109689 20 1.290758826759e+03 -7.951561992280e+03 2.903367040364e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1060897265. IVT= 296972 IEndB= 296972 NGot= 2818572288 MDV= 1771583936 LenX= 1771583936 LenY= 1771492291 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1060613181. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 8.88D+02 1.99D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 3.60D+02 2.55D+00. 129 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 1.17D+00 6.23D-02. 129 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 8.04D-04 1.73D-03. 109 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 1.41D-07 2.43D-05. 16 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 2.18D-11 3.34D-07. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 5.25D-15 6.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 644 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.274 -4.464 280.167 12.453 -5.807 132.760 659.172 -34.439 569.206 58.899 -39.017 231.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4606.700S Sat Sep 2 17:32:52 2017 -18.85001 -18.81114 -18.80775 -18.79471 -18.78067 -18.76118 -18.75306 -10.03733 -10.02185 -10.00632 -10.00600 -10.00385 -9.99698 -9.98971 -9.98912 -9.96362 -9.95069 -9.94985 -9.94289 -9.94164 -9.93632 -9.93597 -9.93576 -9.93122 -9.92709 -9.92262 -9.91074 -1.03604 -1.00921 -1.00800 -0.96236 -0.96010 -0.95044 -0.94379 -0.81746 -0.80352 -0.76003 -0.73348 -0.72637 -0.70618 -0.69947 -0.68808 -0.68190 -0.63474 -0.62365 -0.61712 -0.58835 -0.57401 -0.56277 -0.54499 -0.53022 -0.52484 -0.50682 -0.49494 -0.47685 -0.47104 -0.45980 -0.45873 -0.44955 -0.44372 -0.43573 -0.43429 -0.42752 -0.41316 -0.40936 -0.40606 -0.40201 -0.39823 -0.38576 -0.38484 -0.37743 -0.37243 -0.36891 -0.36660 -0.36046 -0.35730 -0.35317 -0.35155 -0.34204 -0.33723 -0.33257 -0.32498 -0.31602 -0.31445 -0.30893 -0.29776 -0.28154 -0.26650 -0.25219 -0.25051 -0.24674 -0.22884 -0.22479 -0.21783 -0.21634 -0.20661 -0.10992 -0.07027 -0.05931 -0.05178 -0.04241 -0.00213 0.02129 0.02776 0.04216 0.04877 0.06065 0.06260 0.07762 0.08517 0.08726 0.09306 0.10246 0.10639 0.10878 0.11191 0.12278 0.12463 0.12609 0.12711 0.13111 0.13532 0.14615 0.14984 0.15440 0.15533 0.15870 0.16712 0.17860 0.18091 0.18742 0.18817 0.19468 0.19579 0.20147 0.20336 0.20687 0.21304 0.22212 0.22373 0.22716 0.23411 0.23985 0.24512 0.24762 0.25372 0.25450 0.25648 0.27030 0.27484 0.27870 0.28706 0.28955 0.29771 0.29904 0.30459 0.31462 0.31782 0.32022 0.32255 0.32595 0.33043 0.33393 0.33777 0.34250 0.35251 0.35702 0.35961 0.36080 0.36397 0.37254 0.37994 0.38208 0.38398 0.38898 0.39531 0.40029 0.40525 0.41365 0.41478 0.41738 0.42118 0.43273 0.43698 0.44853 0.45746 0.47115 0.48229 0.49312 0.49891 0.50252 0.51112 0.51653 0.52897 0.53635 0.54926 0.55213 0.57018 0.57781 0.58820 0.59689 0.59793 0.60603 0.61937 0.63289 0.65089 0.66081 0.66722 0.67144 0.69207 0.71353 0.74805 0.75049 0.75840 0.78431 0.78862 0.80422 0.82125 0.82942 0.84048 0.84990 0.85791 0.86507 0.88208 0.88630 0.89634 0.90099 0.90827 0.91896 0.93033 0.93910 0.94721 0.95975 0.96670 0.96946 0.97738 0.98605 0.98880 1.00988 1.01606 1.03220 1.04265 1.05173 1.06246 1.08221 1.08723 1.09087 1.10362 1.11556 1.12592 1.12842 1.15068 1.16026 1.16420 1.17014 1.17964 1.18721 1.19381 1.20590 1.22613 1.23540 1.24507 1.25678 1.27710 1.36706 1.38247 1.42719 1.45427 1.63855 1.67295 1.69917 1.73940 1.76550 1.79830 1.84768 22.24352 22.39057 22.41220 22.45967 22.50705 22.52099 22.52882 22.53700 22.55742 22.58038 22.59841 22.60066 22.61745 22.63342 22.64857 22.67774 22.70745 22.71792 22.75924 22.80311 41.49894 41.50602 41.51536 41.54111 41.55263 41.57229 41.59102 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 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 H H H H H H H H H H H H H H H H -0.186003 -0.233826 -0.276275 -0.273771 -0.247303 -0.264035 -0.173000 -0.285043 -0.100827 -0.446195 0.072801 -0.322932 0.286389 0.045015 0.129307 -0.559275 0.204760 0.083851 0.074700 0.214943 0.239064 -0.401908 -0.385824 -0.189680 -0.513034 0.241023 -0.767552 0.278230 0.254423 0.247112 0.235033 0.243135 0.224757 0.282195 0.266032 0.266289 0.241835 0.264780 0.237230 0.205075 0.244127 0.259696 0.284679 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 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 -0.186003 -0.233826 -0.276275 -0.273771 -0.247303 -0.264035 -0.173000 -0.006813 0.153596 0.035951 0.072801 0.144961 0.286389 0.045015 0.129307 -0.277080 0.204760 0.083851 0.074700 0.214943 0.239064 -0.135876 -0.119535 0.052155 0.194051 0.241023 0.020951 0.00000 1.14757202e+00 -2.30460477e+00 1.76880421e+00 3.49274310e+02 -4.46363607e+00 2.80167223e+02 1.24528668e+01 -5.80651670e+00 1.32759656e+02 -3.2254 -0.0003 0.0004 0.0004 3.1468 6.0228 22.0791 32.2097 45.1581 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5369 32.1819 45.1521 51.4925 59.7409 81.6082 90.1229 104.0055 121.1214 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