Gaussian 09 GINC-KIMIK2070 CBGUSER 000273223 EM64L-G09RevD.01 13-Mar-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 252.13549999999987 0 1 AuxInfo=1/0/N:15,18,19,13,16,17,9,8,10,14,11,12,7,6,4,5,2,3,1/E:(2,3)(5,6)(11,12)(15,16)(17,18)/CRV:7.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:37OOOO1O1O1CCC3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s9;s2s4s7;s3s5s7;s10;s1s6s10;s13;s2;s3;s16;s17;s8;s8;s9;s13;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3751.inp" -scrdir="/scratch/" chk=000273223.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273223 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 16 16 16 16 16 16 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 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 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 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 (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 1 1 2 2 3 3 4 5 6 7 7 7 7 8 8 9 9 10 10 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 14 11 16 12 17 11 12 14 8 9 11 12 20 21 10 22 13 14 15 23 24 25 26 27 18 28 29 19 30 31 32 33 34 35 36 37 1.4395 1.3956 1.366 1.4704 1.3688 1.4702 1.2049 1.2012 1.2035 1.5455 1.5102 1.5358 1.542 1.1075 1.1099 1.3386 1.0938 1.502 1.4941 1.5276 1.1094 1.1126 1.0953 1.0969 1.1009 1.5117 1.1045 1.106 1.5115 1.1058 1.1044 1.101 1.0978 1.0976 1.0985 1.1015 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 12 8 8 8 9 9 11 1 1 1 7 7 20 7 7 10 9 9 13 2 2 4 3 3 5 10 10 10 15 15 23 1 1 6 13 13 13 25 25 26 2 2 2 18 18 28 3 3 3 19 19 30 16 16 16 32 32 33 17 17 17 35 35 36 1 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 16 17 9 11 12 11 12 12 7 20 21 20 21 21 10 22 22 13 14 14 4 7 7 5 7 7 15 23 24 23 24 24 6 10 10 25 26 27 26 27 27 18 28 29 28 29 29 19 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 120.2847 117.9861 117.8922 109.7199 111.2746 109.8241 108.328 108.982 108.6637 112.4158 107.5745 102.7623 111.2731 112.1921 110.2292 121.4571 115.7743 122.7484 123.5176 120.7938 115.6449 123.5757 109.6474 126.7687 123.9241 108.0751 128.0008 110.8883 110.6974 109.6164 110.0204 109.6391 105.8532 114.3884 117.1656 128.4091 111.2495 111.7857 111.0904 107.8031 107.4219 107.278 109.8575 108.2883 100.2268 112.9876 113.578 111.0424 109.7499 100.2522 108.251 113.5992 113.0433 111.0723 111.4232 111.8476 111.3577 107.2555 107.1853 107.5252 111.8243 111.4847 111.5232 106.8388 107.6383 107.2699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 16 16 11 11 11 17 17 12 12 12 9 9 9 11 11 11 12 12 12 8 8 11 11 12 12 8 8 9 9 12 12 8 8 9 9 11 11 7 7 22 22 9 9 9 14 14 14 9 9 13 13 10 10 10 23 23 23 24 24 24 2 2 2 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 8 8 14 14 11 11 16 16 16 12 12 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 7 20 21 6 10 4 7 18 28 29 5 7 19 30 31 1 20 21 1 20 21 1 20 21 10 22 10 22 10 22 2 4 2 4 2 4 3 5 3 5 3 5 13 14 13 14 15 23 24 15 23 24 1 6 1 6 25 26 27 25 26 27 25 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 41.0879 -81.7547 161.9095 171.8379 -10.1839 0.5297 179.5535 -76.8097 47.016 163.3683 2.6231 -177.2886 75.5579 -164.6274 -48.2438 -47.5847 73.1531 -162.8208 -167.4555 -46.7177 77.3084 72.1854 -167.0768 -43.0507 27.2235 -154.3692 148.8769 -32.7158 -93.0598 85.3475 0.0012 178.9859 -120.6915 58.2932 121.0426 -59.9727 61.734 -118.173 -178.0468 2.0461 -60.1952 119.8978 -179.6225 2.885 2.0828 -175.4096 -104.9607 17.4446 133.8467 72.65 -164.9447 -48.5426 -13.5282 164.1217 168.7907 -13.5594 178.3988 57.821 -61.9784 55.6007 -64.9771 175.2235 -60.422 179.0002 59.2008 69.1154 -50.9255 -171.2658 -51.9239 -171.9648 67.695 -179.5642 60.3949 -59.9453 50.2342 -69.3018 170.8182 -61.0637 179.4004 59.5204 171.1867 51.6508 -68.2293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57744 LenC2= 10169 LenP2D= 32556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.31D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00295 0.00397 0.00451 0.00600 0.00612 0.00693 0.00748 0.00775 0.01082 0.01261 0.01493 0.01562 0.01955 0.02103 0.02332 0.04155 0.04212 0.04547 0.04702 0.05111 0.05139 0.05236 0.05485 0.05528 0.05548 0.05585 0.05629 0.05671 0.05675 0.05731 0.05840 0.05886 0.06355 0.08146 0.09287 0.10942 0.11562 0.11606 0.11775 0.12797 0.13688 0.13743 0.13934 0.15385 0.15897 0.15991 0.15995 0.16000 0.16000 0.16002 0.16008 0.16027 0.16067 0.17504 0.20524 0.21757 0.22066 0.22358 0.23784 0.24552 0.24781 0.24902 0.24996 0.25003 0.25108 0.26306 0.27181 0.27652 0.28648 0.29614 0.29877 0.30435 0.31177 0.31314 0.32039 0.32306 0.32440 0.32673 0.32719 0.32962 0.33043 0.33087 0.33196 0.33240 0.33457 0.33553 0.33649 0.33837 0.33918 0.33949 0.34014 0.34034 0.34225 0.34366 0.35549 0.35666 0.37303 0.44547 0.51092 0.51913 0.55542 0.86362 1.02818 1.03510 RFO step: Lambda=-9.93491428D-07. 1 2 3 0.00281680 0.00000506 0.00000000 0.00000693 0.00000567 0.00000567 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 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 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 2.80389 2.67358 2.61504 2.83993 2.62221 2.83874 2.36349 2.35262 2.36033 2.92330 2.87365 2.91747 2.95439 2.08757 2.07433 2.57660 2.07112 2.86697 2.83402 2.93491 2.09008 2.08988 2.08804 2.08715 2.08354 2.89097 2.08557 2.08086 2.89122 2.08099 2.08627 2.08356 2.08526 2.08939 2.08513 2.08331 2.08958 2.05574 2.03517 2.03408 1.89629 1.96065 1.91723 1.90867 1.90913 1.87142 1.93286 1.89913 1.83851 1.91476 1.95875 1.91790 2.12571 2.04048 2.11560 2.14525 2.09762 2.03594 2.17233 1.95282 2.15802 2.17811 1.90836 2.19668 1.95880 1.90352 1.90883 1.91351 1.89706 1.88050 2.06349 2.05281 2.16624 1.92308 1.93507 1.92830 1.89271 1.89021 1.89336 1.93010 1.88733 1.80068 1.94913 1.96225 1.92759 1.92947 1.80144 1.88749 1.96309 1.94916 1.92646 1.93619 1.93818 1.91080 1.90425 1.88654 1.88648 1.93818 1.93705 1.91069 1.90061 1.88813 1.88785 0.85405 -1.25190 2.97562 2.89230 -0.28645 0.01732 -3.13018 -1.50375 0.63538 2.67754 0.03527 -3.09887 1.45413 -2.72607 -0.68475 -0.92139 1.17525 -2.97058 -3.03541 -0.93877 1.19859 1.16641 -3.02014 -0.88278 0.50518 -2.69236 2.65085 -0.54669 -1.58765 1.49799 -0.16963 2.96611 -2.27653 0.85920 1.93833 -1.20912 1.15462 -1.97942 -3.04863 0.10051 -0.98061 2.16853 3.08766 0.04978 0.00441 -3.03347 -1.72140 0.40251 2.45500 1.31990 -2.83938 -0.78689 -0.19017 2.91188 3.04882 -0.13232 3.11563 1.02017 -1.07954 0.99744 -1.09802 3.08545 -1.05399 3.13373 1.03402 1.14507 -0.97578 -3.05753 -0.95755 -3.07840 1.12303 -3.13567 1.02666 -1.05509 0.98016 -1.13664 3.06388 -1.02332 -3.14012 1.06039 3.08259 0.96578 -1.11689 -0.00001 0.00018 0.00021 0.00000 0.00003 0.00008 0.00008 0.00027 -0.00012 -0.00005 0.00003 0.00006 0.00003 -0.00006 0.00001 0.00001 0.00003 0.00001 0.00007 -0.00005 -0.00001 0.00000 0.00003 0.00004 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00000 0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00006 0.00003 0.00005 -0.00002 -0.00003 0.00006 -0.00001 -0.00005 0.00005 0.00000 -0.00005 0.00002 -0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00004 -0.00006 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00005 0.00003 0.00006 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00000 0.00003 -0.00005 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00002 0.00012 -0.00005 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00007 -0.00011 0.00007 -0.00011 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00003 -0.00033 -0.00002 0.00019 -0.00001 0.00029 -0.00011 0.00015 0.00015 0.00010 -0.00022 0.00008 0.00000 0.00003 -0.00002 0.00006 0.00009 0.00001 0.00008 0.00002 0.00001 0.00001 0.00004 0.00004 0.00003 -0.00007 0.00008 0.00001 0.00001 0.00004 0.00004 0.00000 -0.00006 0.00004 0.00002 0.00004 -0.00003 0.00002 0.00044 -0.00019 -0.00006 0.00012 -0.00013 0.00036 -0.00011 0.00006 -0.00031 0.00035 0.00004 0.00018 -0.00012 -0.00027 -0.00017 -0.00006 0.00019 -0.00017 -0.00014 -0.00010 0.00029 0.00021 -0.00001 -0.00023 -0.00014 -0.00008 0.00021 0.00049 -0.00037 -0.00002 -0.00016 0.00013 -0.00008 -0.00020 0.00009 0.00009 -0.00016 -0.00004 0.00001 -0.00007 0.00016 0.00010 0.00025 0.00001 0.00010 -0.00003 -0.00015 -0.00017 0.00016 0.00032 -0.00005 -0.00014 -0.00008 -0.00018 0.00016 -0.00010 -0.00037 0.00015 0.00022 -0.00006 -0.00014 0.00025 -0.00036 0.00011 -0.00008 0.00021 -0.00190 -0.00200 -0.00192 0.00245 0.00191 -0.00057 -0.00016 0.00336 0.00349 0.00336 -0.00017 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-0.00016 0.00014 0.00005 0.00017 -0.00005 -0.00004 0.00012 -0.00026 -0.00017 -0.00067 -0.00091 0.00841 -0.00240 -0.00104 -0.00033 0.00048 0.00055 0.00023 0.00173 0.00195 -0.00347 -0.00350 -0.00404 0.00224 0.00263 0.00254 0.00222 0.00261 0.00252 0.00232 0.00271 0.00262 -0.00117 -0.00248 -0.00049 -0.00180 -0.00157 -0.00288 0.00263 0.00334 0.00211 0.00282 0.00298 0.00369 0.00016 0.00038 0.00061 0.00084 -0.00041 -0.00019 -0.00167 -0.00138 -0.00030 -0.00001 -0.00008 0.00021 0.00011 -0.00033 -0.00005 -0.00015 0.00324 -0.00826 0.00349 -0.00801 0.00062 0.00056 0.00053 0.00053 0.00047 0.00044 0.00021 0.00015 0.00012 -0.00084 -0.00072 -0.00093 -0.00108 -0.00096 -0.00116 -0.00009 0.00003 -0.00018 0.00125 0.00115 0.00139 0.00108 0.00098 0.00122 0.00182 0.00173 0.00197 2.80376 2.67411 2.61543 2.83976 2.62219 2.83883 2.36342 2.35280 2.36006 2.92352 2.87391 2.91789 2.95441 2.08728 2.07433 2.57652 2.07127 2.86703 2.83449 2.93462 2.09009 2.08988 2.08816 2.08733 2.08375 2.89088 2.08567 2.08082 2.89124 2.08091 2.08634 2.08376 2.08544 2.08939 2.08531 2.08347 2.08956 2.05646 2.03488 2.03377 1.89665 1.96126 1.91750 1.90818 1.90888 1.87088 1.93316 1.89917 1.83849 1.91499 1.95800 1.91810 2.12639 2.04016 2.11518 2.14537 2.09778 2.03564 2.17239 1.95286 2.15792 2.17839 1.90800 2.19677 1.95868 1.90349 1.90852 1.91381 1.89715 1.88058 2.06347 2.05233 2.16630 1.92310 1.93505 1.92855 1.89276 1.89000 1.89327 1.93042 1.88743 1.80121 1.94897 1.96208 1.92704 1.93011 1.80138 1.88755 1.96282 1.94926 1.92599 1.93636 1.93823 1.91080 1.90404 1.88639 1.88662 1.93822 1.93722 1.91064 1.90056 1.88824 1.88759 0.85388 -1.25257 2.97471 2.90071 -0.28885 0.01628 -3.13051 -1.50327 0.63593 2.67778 0.03700 -3.09691 1.45066 -2.72957 -0.68879 -0.91914 1.17789 -2.96804 -3.03319 -0.93616 1.20111 1.16872 -3.01743 -0.88017 0.50402 -2.69484 2.65036 -0.54849 -1.58922 1.49511 -0.16700 2.96945 -2.27442 0.86202 1.94131 -1.20542 1.15478 -1.97904 -3.04802 0.10135 -0.98103 2.16834 3.08600 0.04841 0.00411 -3.03348 -1.72148 0.40271 2.45511 1.31957 -2.83943 -0.78704 -0.18692 2.90362 3.05231 -0.14032 3.11625 1.02073 -1.07901 0.99796 -1.09755 3.08589 -1.05378 3.13389 1.03414 1.14423 -0.97650 -3.05845 -0.95863 -3.07936 1.12187 -3.13576 1.02669 -1.05526 0.98141 -1.13549 3.06527 -1.02224 -3.13915 1.06161 3.08441 0.96751 -1.11492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000042 0.008298 0.002816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.079745e-06 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 1 1 2 2 3 3 4 5 6 7 7 7 7 8 8 9 9 10 10 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 14 11 16 12 17 11 12 14 8 9 11 12 20 21 10 22 13 14 15 23 24 25 26 27 18 28 29 19 30 31 32 33 34 35 36 37 1.4838 1.4148 1.3838 1.5028 1.3876 1.5022 1.2507 1.245 1.249 1.5469 1.5207 1.5439 1.5634 1.1047 1.0977 1.3635 1.096 1.5171 1.4997 1.5531 1.106 1.1059 1.1049 1.1045 1.1026 1.5298 1.1036 1.1011 1.53 1.1012 1.104 1.1026 1.1035 1.1057 1.1034 1.1024 1.1058 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 11 12 8 8 8 9 9 11 1 1 1 7 7 20 7 7 10 9 9 13 2 2 4 3 3 5 10 10 10 15 15 23 1 1 6 13 13 13 25 25 26 2 2 2 18 18 28 3 3 3 19 19 30 16 16 16 32 32 33 17 17 17 35 35 36 1 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 16 17 9 11 12 11 12 12 7 20 21 20 21 21 10 22 22 13 14 14 4 7 7 5 7 7 15 23 24 23 24 24 6 10 10 25 26 27 26 27 27 18 28 29 28 29 29 19 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 117.7854 116.6066 116.544 108.6495 112.3368 109.849 109.3585 109.3852 107.2245 110.7447 108.8119 105.3387 109.7074 112.2278 109.8876 121.7944 116.9111 121.215 122.914 120.185 116.6507 124.4655 111.8884 123.6452 124.7968 109.3409 125.8608 112.2311 109.0639 109.3677 109.6359 108.6936 107.7448 118.229 117.6172 124.1165 110.1844 110.8714 110.4837 108.4442 108.3009 108.4816 110.5868 108.1359 103.1714 111.6771 112.4289 110.4425 110.5505 103.2147 108.1455 112.4765 111.6786 110.3778 110.9357 111.0495 109.4806 109.1054 108.0908 108.0875 111.0494 110.9847 109.4744 108.8967 108.1816 108.1659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 14 14 14 8 8 16 16 11 11 11 17 17 12 12 12 9 9 9 11 11 11 12 12 12 8 8 11 11 12 12 8 8 9 9 12 12 8 8 9 9 11 11 7 7 22 22 9 9 9 14 14 14 9 9 13 13 10 10 10 23 23 23 24 24 24 2 2 2 28 28 28 29 29 29 3 3 3 30 30 30 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 8 8 8 14 14 11 11 16 16 16 12 12 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 7 20 21 6 10 4 7 18 28 29 5 7 19 30 31 1 20 21 1 20 21 1 20 21 10 22 10 22 10 22 2 4 2 4 2 4 3 5 3 5 3 5 13 14 13 14 15 23 24 15 23 24 1 6 1 6 25 26 27 25 26 27 25 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 48.9333 -71.7288 170.4905 165.7166 -16.4122 0.9926 -179.3463 -86.1587 36.4044 153.412 2.0209 -177.5521 83.3153 -156.1924 -39.2332 -52.7915 67.3371 -170.2015 -173.9159 -53.7873 68.6741 66.8302 -173.0412 -50.5798 28.9448 -154.2608 151.8824 -31.3233 -90.9659 85.8285 -9.719 169.9454 -130.4358 49.2286 111.0583 -69.2773 66.1549 -113.4125 -174.6736 5.7591 -56.185 124.2477 176.9101 2.8524 0.2526 -173.8051 -98.629 23.0621 140.6612 75.6246 -162.6844 -45.0852 -10.8959 166.8386 174.6844 -7.5811 178.5127 58.4515 -61.853 57.1491 -62.9121 176.7834 -60.3891 179.5497 59.2452 65.6078 -55.9081 -175.1834 -54.8636 -176.3796 64.3451 -179.6607 58.8233 -60.4519 56.1593 -65.1248 175.5471 -58.6318 -179.9159 60.756 176.6193 55.3351 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 0 252.13549999999987 AuxInfo=1/0/N:15,18,19,13,16,17,9,8,10,14,11,12,7,6,4,5,2,3,1/E:(2,3)(5,6)(11,12)(15,16)(17,18)/CRV:7.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:37OOOO1O1O1CCC3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s9;s2s4s7;s3s5s7;s10;s1s6s10;s13;s2;s3;s16;s17;s8;s8;s9;s13;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.980710 0.000000 3.648474 3.394140 0.000000 4.891280 2.266701 3.398350 0.000000 3.677293 4.572770 2.269746 3.758609 0.000000 2.187015 5.877007 5.425778 6.385665 4.596142 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5.818449 4.303655 6.117026 8.261104 8.721507 9.213070 7.561570 8.110833 5.082905 5.449367 0.000000 5.266308 5.201706 2.123301 4.674647 2.490434 6.711347 4.087828 4.895651 4.996140 5.782395 4.486562 2.589566 6.933337 5.853020 6.889234 6.081483 1.104006 7.376750 2.192608 5.903642 4.650213 5.277784 7.259442 7.827124 7.894478 6.160930 6.873981 5.678554 6.393935 1.810572 0.000000 6.264219 2.802957 5.736360 2.882192 6.482206 7.749708 4.373777 4.923957 4.693105 5.756072 3.056204 5.549162 6.595147 6.572478 7.857072 2.182083 7.086619 1.102573 8.209077 4.416636 5.285607 4.423155 6.123066 7.060918 8.536504 7.717590 8.481201 2.516414 3.112357 7.120333 7.336791 0.000000 6.008498 2.727766 5.994364 4.024416 7.082429 7.647682 4.697729 4.667028 5.249148 6.087253 3.627845 5.989946 7.075463 6.543855 8.451485 2.184196 7.399637 1.103471 8.306232 3.928282 4.848126 5.331958 6.808730 7.333930 9.192773 8.480708 8.907965 3.109230 2.552728 7.384558 7.889842 1.797152 0.000000 7.342172 3.446538 6.484030 4.162459 7.703939 9.070883 5.600550 5.907646 6.225346 7.282155 4.203701 6.642768 8.247545 7.894689 9.519484 2.165883 7.732117 1.105657 8.857684 5.381696 5.978172 6.080974 7.852834 8.661738 10.249014 9.376908 10.066667 2.555641 2.540156 7.526538 8.123972 1.787525 1.788214 0.000000 4.437910 5.439863 2.728706 6.169251 3.999558 6.150490 4.626160 4.384830 5.827966 6.202913 5.355314 3.596749 7.575242 5.529778 7.724666 6.523425 2.184258 7.878741 1.103403 5.383243 3.643871 6.589794 8.211476 8.138591 8.817847 7.381428 7.353934 6.578662 6.417252 2.552387 3.109697 8.173242 8.032283 8.680916 0.000000 4.140103 5.855495 2.798703 6.003910 2.846981 5.347088 4.322574 4.418857 5.154915 5.389162 5.349560 3.014789 6.570400 4.835243 6.422246 7.086051 2.182716 8.319322 1.102442 5.518347 4.087772 5.853730 7.247385 7.224780 7.476712 5.982129 6.015895 7.054835 7.246425 3.113258 2.520266 8.380856 8.521078 9.215929 1.794657 0.000000 5.705109 6.600065 3.445925 6.793226 4.144770 7.106993 5.564403 5.717789 6.596166 7.026245 6.250195 4.181828 8.250029 6.542783 8.110986 7.589783 2.165993 8.984805 1.105759 6.783772 5.151436 7.185933 8.843374 8.949779 9.153803 7.572138 7.755837 7.411374 7.594802 2.542902 2.553626 9.160033 9.298715 9.746474 1.789306 1.788350 0.000000 0.4197497 0.2856096 0.2130968 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= 220 221 221 221 221 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 11325 NPrTT= 57744 LenC2= 10113 LenP2D= 32289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.37D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 222 222 222 222 222 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -955.844225891883 -955.622706748850 0.221519143032 -956.120691851115 -0.497985102264 -956.095750659943 0.024941191172 -956.263795858481 -0.168045198539 -956.323523519756 -0.059727661275 -956.323837337602 -0.000313817845 -956.324470429175 -0.000633091573 -956.324486833898 -0.000016404724 -956.324536156089 -0.000049322191 -956.324533982287 0.000002173801 -956.324536836133 -0.000002853845 -956.324536790541 0.000000045592 -956.324536875478 -0.000000084938 -956.324536880001 -0.000000004523 -956.324536880275 -0.000000000274 -956.324536880280 -0.000000000005 -956.324536880275 0.000000000005 -956.324536880 18 9.530523057571e+02 -5.356985987816e+03 1.887966287907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24369179e+00 1.65309434e+00 1.71884100e-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 8 8 8 8 8 8 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 0.004698620 -0.010061885 -0.004340530 -0.000750963 -0.004480527 -0.015407133 0.004413979 0.014890234 -0.010058593 0.010464987 0.014918488 0.067880748 -0.022607110 -0.049917697 0.045403199 -0.054591439 -0.048394554 -0.019181073 -0.003747547 0.000552608 -0.000995137 0.012520695 0.010141081 -0.009250045 0.015067141 0.012606461 0.007518752 -0.019904506 -0.004789660 -0.009825292 -0.008349684 -0.021286409 -0.052897816 0.013648143 0.042460270 -0.033101981 -0.008589931 0.008124149 0.000150155 0.038392588 0.035562760 0.016619649 -0.003376566 -0.012101981 0.000803702 0.007603266 0.000877221 -0.008331571 0.009872164 0.006552327 0.001135918 -0.006605707 0.007767719 0.007289405 -0.004581458 -0.011607419 -0.003387325 0.003452735 -0.000272034 0.003827424 -0.003205466 0.008499419 0.005442643 -0.003041682 -0.000430765 0.001733823 0.003120930 -0.001067655 -0.000970055 0.002434883 -0.002279807 0.001407623 -0.006004118 0.000257465 0.002802103 0.003900742 0.000650674 0.003986398 -0.000104720 -0.000159020 -0.001742290 0.000333668 0.002582180 -0.000103212 0.002188560 0.006052540 0.004862491 0.002252811 -0.007021994 0.003202073 0.001959761 -0.001971038 -0.000220322 0.001242163 -0.001100084 0.001582886 -0.001685397 -0.000697894 -0.004920464 0.003263826 0.004123993 -0.000852281 0.001650374 0.002998994 -0.003588843 -0.000483885 0.000240859 0.002178218 0.005148144 -0.002219019 0.001346752 0.067880748 0.016049394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -956.344988484293 -956.345197344831 -0.000208860538 -956.345176173406 0.000021171425 -956.345200158839 -0.000023985433 -956.345227586570 -0.000027427731 -956.345227146428 0.000000440142 -956.345227900936 -0.000000754508 -956.345227949566 -0.000000048629 -956.345228031971 -0.000000082405 -956.345228033267 -0.000000001296 -956.345228033408 -0.000000000142 -956.345228033449 -0.000000000040 -956.345228033474 -0.000000000025 -956.345228033 13 9.519373669914e+02 -5.311131340892e+03 1.865813308428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 -18.828377 -18.823017 -18.803995 -18.781681 -18.780324 -18.758089 -10.053906 -10.049612 -10.029059 -9.974067 -9.973632 -9.971270 -9.968926 -9.938255 -9.935807 -9.908585 -9.905073 -9.900965 -9.878500 -1.032863 -1.024818 -1.002340 -0.953515 -0.950594 -0.935171 -0.788782 -0.743944 -0.716221 -0.706667 -0.671419 -0.635450 -0.615435 -0.603157 -0.573137 -0.557225 -0.533244 -0.511551 -0.495066 -0.488597 -0.471464 -0.445623 -0.434782 -0.431142 -0.423963 -0.423455 -0.412389 -0.406287 -0.397844 -0.392021 -0.385430 -0.378673 -0.373603 -0.369176 -0.363846 -0.357806 -0.352207 -0.349485 -0.341137 -0.334244 -0.331501 -0.316306 -0.312002 -0.308751 -0.296519 -0.290976 -0.277042 -0.273360 -0.260218 -0.248865 -0.245401 -0.242507 -0.223797 -0.097086 -0.074094 -0.057345 0.012872 0.026804 0.041051 0.044955 0.076414 0.082693 0.089925 0.096862 0.103427 0.105384 0.113647 0.118328 0.126880 0.128991 0.137183 0.141400 0.145452 0.154116 0.158030 0.159217 0.164047 0.168127 0.172005 0.175921 0.178687 0.184364 0.187143 0.189447 0.193776 0.200553 0.212370 0.220302 0.226659 0.233272 0.235593 0.243941 0.248784 0.249197 0.256711 0.262541 0.264112 0.266899 0.278134 0.281678 0.286912 0.295733 0.299654 0.304105 0.311659 0.323948 0.333297 0.340004 0.355571 0.362068 0.369498 0.371561 0.390873 0.397938 0.408959 0.416933 0.429566 0.431023 0.438217 0.449237 0.456277 0.477483 0.490658 0.494177 0.498754 0.518098 0.536095 0.546216 0.550517 0.556946 0.565200 0.596168 0.615348 0.661956 0.697901 0.698457 0.726139 0.740453 0.751017 0.777496 0.791646 0.797213 0.811037 0.824164 0.833742 0.855883 0.859758 0.875085 0.881010 0.891459 0.905595 0.917243 0.921196 0.928891 0.937128 0.958539 0.983303 0.994402 1.009703 1.021612 1.029299 1.052796 1.065774 1.068487 1.075683 1.083558 1.093804 1.098841 1.110070 1.111936 1.123983 1.140255 1.160860 1.178318 1.190452 1.209024 1.234716 1.264572 1.332939 1.344251 1.399985 1.418942 1.662010 1.668420 1.690789 1.748057 1.777747 1.799172 22.324109 22.412750 22.469344 22.480097 22.507101 22.525719 22.569447 22.589727 22.597619 22.604795 22.651658 22.669495 22.731114 41.481725 41.492767 41.513316 41.550070 41.553914 41.574966 29.115426 29.115455 29.115456 29.116634 29.116444 29.116713 15.955854 15.956077 15.956166 15.959598 15.957551 15.954583 15.959590 15.954561 15.953987 15.956759 15.957547 15.956738 15.957560 2.453973 2.520914 2.490062 2.812192 2.821201 2.728177 1.621932 1.567615 1.554704 1.556640 1.514360 1.726135 1.646404 1.557889 1.671850 1.423781 1.583340 1.717516 1.585743 1.533792 1.376111 1.366053 1.415686 1.851904 1.905562 1.459010 1.847828 1.493552 1.655005 1.240765 1.291821 1.398552 1.473425 1.903259 1.366154 1.585163 1.366665 1.585700 1.423058 1.469054 1.439250 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13242 0.85924 0.95381 0.89142 1.07040 1.10754 1.23204 0.23867 0.30698 0.41711 1.13241 0.85926 0.95179 0.89940 1.18515 1.05966 1.16963 0.39680 0.25834 0.34713 1.13240 0.85927 0.94991 0.90399 1.00266 1.18019 1.23192 0.17204 0.39369 0.44442 1.13253 0.85913 0.97648 0.85806 1.08086 1.22650 1.06886 0.38881 0.39944 0.23214 1.13255 0.85911 0.97952 0.85385 1.26880 1.07999 1.02412 0.41506 0.27073 0.31004 1.13254 0.85912 0.97808 0.86305 1.13031 1.03776 1.20140 0.34338 0.28901 0.38161 1.17427 0.81375 0.72086 0.64636 0.87892 0.85344 0.89408 0.04181 0.05014 -0.07272 1.17442 0.81402 0.74500 0.67662 0.92067 0.78982 0.87099 0.20448 0.11606 0.10067 1.17443 0.81390 0.75120 0.54995 0.86432 0.81020 0.90661 0.05323 0.20322 0.19872 1.17443 0.81394 0.76009 0.39914 0.91708 0.80813 0.84850 -0.09797 0.11318 -0.02555 1.17461 0.81382 0.79958 0.27671 0.75946 0.85025 0.82884 0.14591 0.07993 0.06516 1.17463 0.81384 0.80024 0.25863 0.81041 0.85105 0.77077 0.04546 0.08368 0.13768 1.17426 0.81423 0.72195 0.69478 0.87102 0.89281 0.91078 0.14797 0.12053 0.16055 1.17460 0.81385 0.79992 0.27132 0.77729 0.81676 0.85563 0.08788 0.11863 0.15837 1.17425 0.81439 0.72570 0.68908 0.92426 0.86333 0.91482 0.21516 0.14254 0.21909 1.17446 0.81418 0.75265 0.60862 0.87854 0.70797 0.98315 0.12044 0.03526 0.18031 1.17446 0.81417 0.75256 0.61030 0.80982 0.80828 0.95085 0.12465 0.08257 0.13514 1.17422 0.81440 0.72760 0.67716 0.89702 0.88435 0.93963 0.17009 0.15043 0.22804 1.17422 0.81441 0.72755 0.67758 0.93861 0.88355 0.89953 0.22679 0.14864 0.16678 0.51133 0.25061 0.51113 0.22270 0.50982 0.20222 0.51369 0.27964 0.50948 0.26319 0.51128 0.27388 0.50984 0.26533 0.50842 0.23585 0.51021 0.25039 0.51538 0.25486 0.51564 0.25817 0.51037 0.25107 0.50823 0.24053 0.50833 0.26221 0.50628 0.26971 0.50816 0.26241 0.50748 0.23457 0.50639 0.27284 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 O O O O O O 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 -0.209634 -0.259553 -0.270489 -0.222800 -0.193773 -0.216270 -0.000889 -0.412764 -0.325772 0.289030 0.205704 0.253609 -0.508861 0.125744 -0.682629 -0.255582 -0.262800 -0.662949 -0.657660 0.238060 0.266167 0.287956 0.206668 0.227330 0.214835 0.224832 0.255732 0.239400 0.229755 0.226191 0.238555 0.251243 0.229453 0.224008 0.229423 0.257953 0.220775 0.00000 1.54166760e+00 1.77181828e+00 1.68639942e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9185 4.5035 0.4286 5.9850 -99.6249 -104.4275 -123.0795 -7.8783 -9.3748 -8.9523 9.4191 4.6164 -14.0355 -7.8783 -9.3748 -8.9523 53.6030 48.4545 -15.0147 58.2785 -5.5373 22.2627 8.5030 0.3785 -8.6409 12.1737 -3065.1231 -2840.1186 -892.2919 -434.6999 -11.3474 -274.0040 -62.9750 -0.0275 -70.6913 -1000.6112 -701.8566 -727.9591 -67.0428 -32.8859 -157.6094 0 -956.345228 5.259E-9 7.672E-5 7.0028503,3.432212,-10.4350623,-5.8572915,-6.9699398,-6.6558163 C01 [X(C13H18O6)] 1.5416676 1.7718183 0.1686399 @ 0.000167097 0.000035997 -0.000018406 0.000038759 0.000101390 -0.000151776 -0.000020691 0.000116252 0.000024595 0.000012765 -0.000024415 0.000090694 -0.000077114 -0.000196829 0.000164611 0.000146626 -0.000038954 0.000146060 0.000037863 -0.000031817 -0.000119293 -0.000056502 -0.000010247 -0.000017507 0.000023699 -0.000026696 -0.000076102 0.000052181 -0.000002371 0.000177081 -0.000073795 -0.000008802 0.000113583 0.000061704 0.000138298 -0.000120999 -0.000092531 -0.000051052 0.000055052 -0.000429128 0.000080408 -0.000244319 0.000032391 0.000080959 -0.000047602 -0.000050293 -0.000073556 -0.000062169 -0.000012113 -0.000047776 -0.000057182 0.000054154 -0.000021697 -0.000020389 0.000014453 0.000011984 0.000011602 0.000025009 -0.000044530 0.000033794 0.000037531 -0.000002185 0.000039065 -0.000014033 0.000016841 0.000029244 0.000027517 0.000011231 -0.000014438 0.000013740 -0.000005050 -0.000012050 -0.000029981 -0.000000297 -0.000000062 0.000029399 -0.000001310 0.000024525 -0.000003232 -0.000039987 -0.000011591 0.000042818 0.000036016 -0.000006318 0.000038633 0.000053561 0.000032969 0.000016916 -0.000035864 0.000007374 0.000051248 0.000010027 0.000015304 -0.000032167 0.000000103 0.000022035 -0.000027875 0.000001779 -0.000028960 0.000022157 -0.000017871 0.000016046 0.000015465 0.000010194 -0.000030652 -0.000026275 -0.000027715 -0.000003802 -0.000016397 0.000003981 0.000039984 252.13549999999987 AuxInfo=1/0/N:15,18,19,13,16,17,9,8,10,14,11,12,7,6,4,5,2,3,1/E:(2,3)(5,6)(11,12)(15,16)(17,18)/CRV:7.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:37OOOO1O1O1CCC3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s9;s2s4s7;s3s5s7;s10;s1s6s10;s13;s2;s3;s16;s17;s8;s8;s9;s13;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000273223 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H18O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.13549999999987 0 1 AuxInfo=1/0/N:15,18,19,13,16,17,9,8,10,14,11,12,7,6,4,5,2,3,1/E:(2,3)(5,6)(11,12)(15,16)(17,18)/CRV:7.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:37OOOO1O1O1CCC3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s9;s2s4s7;s3s5s7;s10;s1s6s10;s13;s2;s3;s16;s17;s8;s8;s9;s13;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26612.inp" -scrdir="/scratch/" chk=000273223-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 000273223 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 16 16 16 16 16 16 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 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 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 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 (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| 0.000349 0.000085 0.067003 0.023113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.498716e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1537.0355288691 226 528 226 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:15,18,19,13,16,17,9,8,10,14,11,12,7,6,4,5,2,3,1/E:(2,3)(5,6)(11,12)(15,16)(17,18)/CRV:7.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:37OOOO1O1O1CCC3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s9;s2s4s7;s3s5s7;s10;s1s6s10;s13;s2;s3;s16;s17;s8;s8;s9;s13;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.141584 0.000000 3.686745 3.267062 0.000000 4.933853 2.331977 3.463571 0.000000 3.566040 4.589257 2.333887 3.835523 0.000000 2.287667 6.126644 5.586735 6.430795 4.560624 0.000000 2.494110 2.427215 2.409692 2.467264 2.504897 4.153482 0.000000 1.483756 2.661656 2.963858 3.747587 3.498961 3.606826 1.546946 0.000000 2.851438 3.559501 3.728437 2.950222 2.832200 3.627631 1.520670 2.491981 0.000000 2.493570 4.600483 4.584322 4.304343 3.414814 2.431134 2.521177 2.826972 1.363475 0.000000 3.869978 1.383820 2.809058 1.250704 3.525465 5.601213 1.543858 2.567462 2.500471 3.742869 0.000000 3.042936 3.408905 1.387611 3.082584 1.244950 4.600002 1.563394 2.545504 2.516912 3.343938 2.501429 0.000000 3.852058 5.921241 5.978505 5.309711 4.461957 2.902915 3.938848 4.320642 2.531561 1.517133 4.989096 4.659590 0.000000 1.414798 4.914338 4.550415 5.200033 3.689239 1.249030 2.919428 2.482002 2.482819 1.499699 4.352475 3.534742 2.567472 0.000000 4.563832 7.000031 6.378205 6.156286 4.430436 3.254710 4.759042 5.260178 3.459521 2.548864 5.934590 5.015066 1.553086 3.258933 0.000000 5.635478 1.502828 4.358364 2.782349 5.812779 7.589179 3.825831 4.153270 4.815506 5.937637 2.456876 4.673637 7.147813 6.374716 8.267758 0.000000 4.771360 4.681496 1.502199 4.669801 2.788282 6.472912 3.818720 4.330129 4.973433 5.725597 4.226020 2.458678 7.026683 5.594919 7.151468 5.606769 0.000000 6.265192 2.493135 5.643088 3.349065 6.753540 7.966693 4.555205 4.847121 5.162486 6.192135 3.228439 5.690118 7.191987 6.790123 8.470040 1.529836 6.978048 0.000000 4.640020 5.612312 2.492181 5.907627 3.328444 6.166291 4.509953 4.612236 5.581697 6.015152 5.266768 3.201799 7.299430 5.525267 7.289963 6.696578 1.529966 8.043958 0.000000 2.116358 2.569028 3.911012 3.922818 4.458840 3.904904 2.183101 1.104693 2.791134 3.049360 2.765344 3.504865 4.397170 2.843758 5.583765 3.925485 5.337852 4.312207 5.680616 0.000000 2.065942 2.660454 2.619854 4.138908 3.812925 4.350689 2.209681 1.097688 3.462490 3.870653 2.917772 2.740883 5.376868 3.350152 6.214438 4.061882 3.879416 5.001874 4.070134 1.802850 0.000000 3.946794 3.878934 4.248593 2.609900 3.223229 4.550679 2.241047 3.462838 1.095988 2.146894 2.652896 3.057750 2.776299 3.490997 3.622013 4.890888 5.426070 5.090265 6.231727 3.653171 4.372509 0.000000 4.617132 5.911064 6.317299 5.014347 4.853637 3.965496 4.168573 4.783713 2.657383 2.149679 4.917262 5.001363 1.106024 3.474579 2.188569 6.973344 7.422158 6.852966 7.892538 4.741117 5.861467 2.474188 0.000000 4.064068 6.440024 6.728942 6.122200 5.375244 2.727947 4.626122 4.684581 3.336971 2.153503 5.682809 5.477406 1.105918 2.728819 2.176264 7.671753 7.822382 7.604318 7.975455 4.588128 5.738698 3.698728 1.786599 0.000000 5.592108 7.934206 7.450336 6.982498 5.460286 4.084927 5.772736 6.284114 4.391390 3.500202 6.857071 6.076627 2.194815 4.237524 1.104943 9.142886 8.211070 9.224018 8.361852 6.515898 7.268359 4.394921 2.511235 2.517522 0.000000 4.781790 6.827523 5.910961 5.708589 3.782070 3.893574 4.537917 5.312387 3.321181 2.806054 5.636256 4.539887 2.203222 3.664850 1.104472 8.046042 6.561441 8.358258 6.815276 5.775543 6.200157 3.311219 2.558396 3.101502 1.792475 0.000000 4.282198 7.307980 6.392920 6.720228 4.484233 2.650250 4.989365 5.248956 3.905386 2.825818 6.335398 5.103152 2.196856 2.995577 1.102562 8.672185 7.062722 8.988149 6.968450 5.664536 6.114640 4.315930 3.104705 2.513396 1.789310 1.790964 0.000000 6.158979 2.123449 4.257987 2.467328 5.672514 8.082681 4.059007 4.706890 5.030349 6.279677 2.573664 4.629306 7.449725 6.841189 8.440317 1.103635 5.343463 2.192191 6.606162 4.672058 4.613837 4.941721 7.212446 8.100354 9.307780 8.078660 8.897331 0.000000 5.944209 2.055520 4.621968 3.768858 6.386369 8.036304 4.449741 4.481034 5.602070 6.637066 3.269020 5.184476 7.932584 6.864476 9.049773 1.101142 5.766370 2.199627 6.743801 4.259472 4.139716 5.816875 7.856677 8.395127 9.967679 8.861367 9.358217 1.810918 0.000000 5.547469 4.755074 2.055626 4.904982 3.781759 7.412493 4.444144 4.906106 5.725659 6.589210 4.520902 3.280458 7.933347 6.483130 8.155714 5.431644 1.101215 6.896156 2.200386 5.818449 4.303655 6.117027 8.261104 8.721507 9.213070 7.561570 8.110834 5.082905 5.449367 0.000000 5.266309 5.201705 2.123301 4.674646 2.490435 6.711347 4.087829 4.895650 4.996140 5.782395 4.486562 2.589566 6.933337 5.853021 6.889234 6.081483 1.104006 7.376750 2.192608 5.903642 4.650213 5.277784 7.259442 7.827123 7.894478 6.160930 6.873981 5.678554 6.393934 1.810572 0.000000 6.264220 2.802957 5.736360 2.882193 6.482206 7.749708 4.373777 4.923958 4.693106 5.756072 3.056204 5.549162 6.595147 6.572478 7.857072 2.182083 7.086619 1.102573 8.209077 4.416637 5.285608 4.423156 6.123067 7.060918 8.536505 7.717590 8.481201 2.516414 3.112357 7.120333 7.336791 0.000000 6.008498 2.727766 5.994364 4.024416 7.082428 7.647682 4.697729 4.667029 5.249148 6.087252 3.627845 5.989946 7.075462 6.543854 8.451485 2.184196 7.399637 1.103471 8.306232 3.928282 4.848126 5.331959 6.808730 7.333929 9.192772 8.480708 8.907965 3.109230 2.552729 7.384558 7.889842 1.797152 0.000000 7.342172 3.446537 6.484030 4.162459 7.703938 9.070882 5.600550 5.907646 6.225346 7.282154 4.203701 6.642768 8.247544 7.894688 9.519484 2.165882 7.732117 1.105658 8.857683 5.381696 5.978171 6.080974 7.852834 8.661738 10.249014 9.376908 10.066666 2.555640 2.540155 7.526537 8.123972 1.787525 1.788214 0.000000 4.437910 5.439863 2.728706 6.169250 3.999558 6.150490 4.626160 4.384830 5.827966 6.202913 5.355315 3.596749 7.575241 5.529779 7.724666 6.523425 2.184258 7.878740 1.103403 5.383242 3.643871 6.589794 8.211476 8.138591 8.817847 7.381427 7.353934 6.578663 6.417252 2.552387 3.109697 8.173242 8.032283 8.680916 0.000000 4.140104 5.855495 2.798703 6.003910 2.846981 5.347088 4.322574 4.418857 5.154915 5.389162 5.349560 3.014789 6.570400 4.835244 6.422247 7.086051 2.182716 8.319322 1.102442 5.518348 4.087772 5.853731 7.247385 7.224780 7.476712 5.982129 6.015895 7.054836 7.246425 3.113258 2.520267 8.380856 8.521078 9.215929 1.794656 0.000000 5.705109 6.600065 3.445925 6.793225 4.144771 7.106993 5.564404 5.717788 6.596166 7.026245 6.250195 4.181828 8.250028 6.542784 8.110987 7.589783 2.165993 8.984804 1.105759 6.783772 5.151435 7.185934 8.843373 8.949778 9.153803 7.572138 7.755837 7.411374 7.594801 2.542902 2.553626 9.160033 9.298715 9.746473 1.789306 1.788350 0.000000 C13H18O6 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 0 252.13549999999987 AuxInfo=1/0/N:15,18,19,13,16,17,9,8,10,14,11,12,7,6,4,5,2,3,1/E:(2,3)(5,6)(11,12)(15,16)(17,18)/CRV:7.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:37OOOO1O1O1CCC3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s9;s2s4s7;s3s5s7;s10;s1s6s10;s13;s2;s3;s16;s17;s8;s8;s9;s13;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4197497 0.2856097 0.2130968 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= 11325 NPrTT= 57744 LenC2= 10113 LenP2D= 32289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.37D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 222 222 222 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -955.856545582691 -955.460226766287 0.396318816404 -956.081865330541 -0.621638564254 -956.207220171814 -0.125354841273 -956.334321137518 -0.127100965704 -956.344239864023 -0.009918726505 -956.344869538337 -0.000629674314 -956.345263829093 -0.000394290757 -956.345288430734 -0.000024601641 -956.345292124064 -0.000003693331 -956.345202939615 0.000089184449 -956.345203088395 -0.000000148780 -956.345203234558 -0.000000146163 -956.345203436990 -0.000000202432 -956.345203488021 -0.000000051032 -956.345203490446 -0.000000002425 -956.345203490615 -0.000000000169 -956.345203490642 -0.000000000027 -956.345203490672 -0.000000000030 -956.345203491 19 9.519374651104e+02 -5.311131682806e+03 1.865813485336e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859074. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 3.15D+02 8.39D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.29D+02 2.85D+00. 111 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 3.98D-01 6.09D-02. 111 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.84D-04 8.77D-04. 73 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 2.08D-08 1.59D-05. 6 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 2.18D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 7.07D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 525 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.024 3.446 148.746 1.056 3.887 132.490 350.908 3.132 212.654 -12.828 11.988 264.580 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2754.700S 2018-03-13T15:34:26.000+01:00 -18.82839 -18.82304 -18.80398 -18.78166 -18.78032 -18.75808 -10.05390 -10.04962 -10.02905 -9.97407 -9.97363 -9.97127 -9.96892 -9.93825 -9.93580 -9.90859 -9.90508 -9.90096 -9.87850 -1.03286 -1.02482 -1.00233 -0.95351 -0.95060 -0.93516 -0.78878 -0.74395 -0.71622 -0.70667 -0.67142 -0.63545 -0.61544 -0.60316 -0.57314 -0.55722 -0.53324 -0.51155 -0.49507 -0.48859 -0.47146 -0.44562 -0.43478 -0.43114 -0.42396 -0.42346 -0.41239 -0.40629 -0.39784 -0.39202 -0.38543 -0.37867 -0.37360 -0.36917 -0.36385 -0.35780 -0.35220 -0.34948 -0.34114 -0.33424 -0.33150 -0.31630 -0.31200 -0.30875 -0.29652 -0.29097 -0.27705 -0.27337 -0.26021 -0.24886 -0.24540 -0.24251 -0.22379 -0.09707 -0.07409 -0.05734 0.01287 0.02679 0.04105 0.04495 0.07642 0.08269 0.08992 0.09686 0.10343 0.10539 0.11365 0.11835 0.12688 0.12896 0.13718 0.14138 0.14545 0.15412 0.15804 0.15922 0.16405 0.16814 0.17201 0.17592 0.17869 0.18436 0.18714 0.18945 0.19379 0.20055 0.21237 0.22028 0.22667 0.23327 0.23561 0.24393 0.24880 0.24920 0.25671 0.26254 0.26411 0.26691 0.27815 0.28166 0.28692 0.29576 0.29967 0.30414 0.31167 0.32396 0.33335 0.34001 0.35556 0.36208 0.36952 0.37155 0.39089 0.39795 0.40895 0.41695 0.42955 0.43107 0.43821 0.44925 0.45629 0.47749 0.49061 0.49418 0.49880 0.51807 0.53611 0.54621 0.55051 0.55694 0.56517 0.59620 0.61538 0.66195 0.69787 0.69841 0.72612 0.74046 0.75100 0.77749 0.79165 0.79722 0.81104 0.82416 0.83373 0.85586 0.85977 0.87509 0.88100 0.89143 0.90560 0.91725 0.92122 0.92888 0.93711 0.95852 0.98330 0.99440 1.00975 1.02162 1.02928 1.05280 1.06578 1.06849 1.07568 1.08357 1.09380 1.09883 1.11007 1.11194 1.12399 1.14026 1.16087 1.17831 1.19044 1.20901 1.23469 1.26456 1.33295 1.34425 1.39999 1.41894 1.66201 1.66842 1.69078 1.74805 1.77771 1.79918 22.32411 22.41275 22.46934 22.48010 22.50710 22.52573 22.56945 22.58973 22.59761 22.60480 22.65165 22.66950 22.73112 41.48172 41.49276 41.51333 41.55006 41.55392 41.57498 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 O O O O O O 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 -0.209684 -0.259523 -0.270456 -0.222930 -0.193781 -0.216265 -0.000834 -0.412792 -0.325703 0.288829 0.205860 0.253505 -0.508879 0.125789 -0.682654 -0.255512 -0.262726 -0.663037 -0.657578 0.238071 0.266225 0.287930 0.206698 0.227350 0.214839 0.224842 0.255743 0.239379 0.229732 0.226160 0.238547 0.251249 0.229484 0.224036 0.229408 0.257928 0.220747 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 O O O O O O C C C C C C C C C C C C C -0.209684 -0.259523 -0.270456 -0.222930 -0.193781 -0.216265 -0.000834 0.091504 -0.037773 0.288829 0.205860 0.253505 -0.074831 0.125789 0.012770 0.213600 0.201981 0.041733 0.050505 0.00000 2.33739031e+00 -2.37760149e-01 -1.60128449e-01 1.97023778e+02 3.44609025e+00 1.48746428e+02 1.05635094e+00 3.88693921e+00 1.32490472e+02 -4.4836 -2.3215 0.0002 0.0005 0.0008 9.9253 23.3951 24.4538 42.0968 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7581 24.3081 41.9453 45.2876 55.5547 73.1799 77.6617 84.3877 99.1557 127.6851 139.3317 162.0941 187.2816 201.2067 209.1222 218.5534 257.5611 265.3043 300.7755 308.5104 319.6924 327.2451 355.0709 369.4532 421.3561 434.4587 440.7064 520.7811 538.8255 560.8102 601.4946 656.4180 689.3482 736.7420 743.2817 746.4039 768.3095 794.3688 810.0196 814.9142 816.5715 835.6093 888.7606 911.4469 952.0029 971.6813 988.1815 1004.4581 1017.4756 1034.1742 1069.7582 1070.9837 1087.5363 1095.2946 1096.1942 1123.6022 1156.1971 1156.3001 1158.7290 1202.3816 1224.0558 1249.3937 1254.5430 1275.0202 1275.9186 1312.3986 1342.0681 1351.4678 1353.3370 1363.0691 1391.7782 1392.3225 1394.3910 1457.0215 1457.5094 1462.2095 1463.0977 1463.4601 1464.3170 1473.3357 1483.4625 1483.8497 1493.7739 1622.9328 1633.9826 1646.5602 1665.3492 2990.8365 2995.8176 2995.9128 2999.1464 3032.0491 3033.2565 3036.1895 3055.3905 3086.7138 3090.7523 3090.9768 3098.1266 3098.3438 3107.4080 3123.9735 3125.0741 3138.7737 3145.0657 3.6746 4.0008 3.6192 3.9760 4.3170 3.6302 3.5376 4.7641 3.7167 3.5068 3.4117 5.6290 2.0825 1.4925 1.7358 1.3151 2.1128 2.8482 2.6760 2.6451 3.4556 4.6611 6.5052 3.6700 4.1568 4.3751 3.9054 5.0902 6.0414 6.2293 4.4969 5.4698 5.2240 3.2615 3.8087 5.0406 3.7136 1.5455 2.3279 1.5524 1.5929 2.8860 1.6291 2.3612 3.0376 4.9449 2.8653 2.4892 3.4847 4.1466 3.6550 1.8774 1.6593 2.2153 2.1699 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