Gaussian 09 GINC-KIMIK2032 CBGUSER 000268149 EM64L-G09RevD.01 1-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 256.16879999999986 0 1 AuxInfo=1/0/N:19,18,17,16,9,11,8,12,7,6,5,15,14,10,20,13,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:36OO1OO1CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s1s5;s6;s10s11;s1s2;s13;s14;s14;s15;s16;s17s18;s3s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23049.inp" -scrdir="/scratch/" chk=000268149.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268149 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 16 16 16 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 10 13 13 20 36 20 7 8 10 21 7 9 11 22 23 24 9 25 26 27 28 12 29 12 30 31 14 15 16 17 20 18 32 19 33 19 34 35 1.478 1.3679 1.2074 1.378 0.9963 1.208 1.5491 1.5508 1.5465 1.1049 1.5508 1.5549 1.5144 1.1044 1.099 1.1005 1.5466 1.1003 1.1047 1.1007 1.1009 1.5074 1.116 1.3383 1.0853 1.0913 1.4967 1.4046 1.4003 1.4021 1.4878 1.3988 1.0927 1.3981 1.0932 1.3978 1.091 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 20 7 7 7 8 8 10 7 7 7 9 9 11 5 5 5 6 6 23 5 5 5 9 9 25 6 6 6 8 8 27 1 1 1 5 5 12 6 6 12 10 10 11 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 36 8 10 21 10 21 21 9 11 22 11 22 22 6 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 5 12 29 12 29 29 12 30 30 11 31 31 2 14 14 15 16 16 17 20 20 18 32 32 19 33 33 19 34 34 18 35 35 4 15 15 118.2751 112.1892 103.5948 105.8706 113.3052 111.7827 111.6272 110.3819 102.614 108.6367 112.6308 108.193 112.3977 111.875 100.2486 113.5285 111.5087 112.9022 111.7678 106.9496 105.9956 110.7265 110.7221 111.2603 111.438 106.7653 104.9817 111.6963 110.5996 111.6316 111.2398 106.7752 106.4406 105.5092 108.4349 113.6448 111.3827 111.0225 120.6119 116.5619 122.7976 121.2516 115.0353 123.7131 123.3015 108.9085 127.7391 122.3028 117.7135 119.9831 119.8338 121.2232 118.9295 119.9176 119.8227 120.2584 119.9812 119.5825 120.4348 120.1659 119.7492 120.0849 120.1091 119.7988 120.0921 119.6288 110.0297 130.2968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 36 36 8 8 8 10 10 10 21 21 21 7 7 7 10 10 10 21 21 21 7 7 7 8 8 8 21 21 21 9 9 9 11 11 11 22 22 22 7 7 7 11 11 11 22 22 22 7 7 9 9 22 22 5 5 5 25 25 25 26 26 26 1 1 5 5 29 29 6 6 30 30 1 1 2 2 13 13 16 16 13 13 15 15 14 14 20 20 14 14 17 17 14 14 32 32 15 15 33 33 16 16 34 34 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 10 13 13 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 5 12 29 2 14 4 15 6 23 24 6 23 24 6 23 24 9 25 26 9 25 26 9 25 26 1 12 29 1 12 29 1 12 29 5 23 24 5 23 24 5 23 24 8 27 28 8 27 28 8 27 28 12 30 12 30 12 30 6 27 28 6 27 28 6 27 28 11 31 11 31 11 31 10 31 10 31 15 16 15 16 17 20 17 20 18 32 18 32 19 33 19 33 3 4 3 4 19 34 19 34 18 35 18 35 17 35 17 35 -126.1018 112.844 -6.1638 9.1902 -173.224 -2.9897 179.1962 -43.4132 -164.0805 75.0321 74.3402 -46.3272 -167.2145 -164.5477 74.7849 -46.1024 24.2446 -96.5382 145.2394 -89.3099 149.9073 31.6849 146.5028 25.72 -92.5023 -162.6238 -46.9316 79.3665 -50.4899 65.2022 -168.4996 74.3921 -169.9157 -43.6176 46.252 167.3684 -72.0027 -68.1488 52.9676 173.5965 167.3379 -71.5458 49.0831 -31.6837 -152.8268 88.397 83.0403 -38.1028 -156.879 -152.9293 85.9275 -32.8486 34.6744 -147.2191 -76.0229 102.0837 159.6337 -22.2597 4.6164 125.8021 -115.0382 125.053 -113.7613 5.3984 -115.9148 5.2709 124.4306 126.7839 -53.1871 10.5443 -169.4267 -115.9435 64.0855 -4.1236 175.8448 177.8913 -2.1404 55.461 -124.8244 -127.0907 52.6239 -179.147 2.2035 1.1448 -177.5048 179.6567 -0.7602 -0.6218 178.9613 -0.8744 178.6804 177.806 -2.6391 -140.3203 42.1711 41.0183 -136.4903 -0.1735 179.8531 -179.7547 0.2718 0.0814 -179.9381 -179.4696 0.5109 0.445 -179.5354 -179.5817 0.4379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10459 LenP2D= 34042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.78D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00279 0.00364 0.00799 0.01131 0.01249 0.01316 0.01704 0.01777 0.01781 0.01924 0.01980 0.02081 0.02091 0.02097 0.02110 0.02113 0.02122 0.02195 0.02653 0.03028 0.03598 0.03907 0.04299 0.04512 0.04747 0.04805 0.04959 0.05064 0.05554 0.05824 0.06156 0.06308 0.06576 0.06836 0.06890 0.07201 0.07472 0.07904 0.08166 0.08454 0.09198 0.09896 0.13449 0.14051 0.15264 0.15833 0.15976 0.15993 0.16001 0.16002 0.16057 0.17880 0.20571 0.21991 0.22606 0.22970 0.23531 0.24330 0.24495 0.24586 0.24748 0.25442 0.25695 0.26101 0.26844 0.27397 0.27619 0.29348 0.30305 0.30686 0.32014 0.32849 0.33156 0.33203 0.33277 0.33570 0.33612 0.33630 0.33645 0.33790 0.34220 0.34471 0.34496 0.34659 0.34712 0.34748 0.35360 0.37124 0.39646 0.41649 0.44714 0.45577 0.45904 0.46702 0.48091 0.48959 0.53017 0.54709 0.57568 0.89546 1.00796 RFO step: Lambda=-2.56473991D-07. 1 2 3 0.00173280 0.00000218 0.00000000 0.00000129 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.86334 2.61910 2.37336 2.65742 1.88058 2.36544 2.94091 2.95640 2.92423 2.08589 2.93589 2.95644 2.88477 2.08699 2.08786 2.09083 2.96523 2.08799 2.08359 2.08634 2.09130 2.85822 2.09401 2.57052 2.07466 2.07223 2.84018 2.69545 2.67473 2.68023 2.82463 2.66668 2.06836 2.66558 2.06606 2.67046 2.06932 2.06921 2.04011 1.89312 1.79888 1.86859 1.97192 1.96527 1.95524 1.90159 1.77124 1.89857 1.97893 1.91422 1.95858 1.93519 1.75178 1.98106 1.92689 1.97186 1.93778 1.89232 1.84964 1.92143 1.93210 1.93335 1.95645 1.87168 1.81394 1.95806 1.91513 1.95930 1.93821 1.87956 1.91930 1.85376 1.84487 1.96729 1.92350 1.94974 2.11612 2.06945 2.09748 2.11369 2.03274 2.13645 2.17162 1.94409 2.16502 2.16869 2.02996 2.08364 2.08316 2.12671 2.06806 2.10862 2.06567 2.10886 2.10715 2.07191 2.10399 2.09106 2.09237 2.09972 2.09167 2.09173 2.09968 2.11894 1.94737 2.21551 -1.68277 2.46683 0.39316 0.16453 -3.04985 -0.00272 -3.09179 -0.76484 -2.87360 1.28083 1.31112 -0.79764 -2.92639 -2.87859 1.29584 -0.83291 0.37321 -1.71833 2.49846 -1.63423 2.55741 0.49102 2.49826 0.40672 -1.65967 -2.89922 -0.83441 1.35690 -0.93434 1.13047 -2.96140 1.24600 -2.97237 -0.78106 0.86775 2.98307 -1.16983 -1.14975 0.96557 3.09585 2.97169 -1.19617 0.93410 -0.63389 -2.75467 1.43998 1.37205 -0.74873 -2.83727 -2.75209 1.41032 -0.67822 0.55322 -2.60587 -1.36975 1.75435 2.74075 -0.41834 0.16031 2.28026 -1.89767 2.24404 -1.91920 0.18606 -1.94926 0.17069 2.27594 2.27498 -0.89252 0.17215 -2.99534 -2.00489 1.11080 -0.02910 3.13996 3.13027 0.01614 0.70217 -2.39331 -2.51189 0.67582 -3.04557 0.20767 0.04859 -2.98137 3.06430 -0.06820 -0.03355 3.11713 -0.02597 3.13317 3.00774 -0.11630 -2.68903 0.50866 0.56327 -2.52222 -0.00490 -3.13799 3.12738 -0.00571 -0.01250 -3.13842 3.11123 -0.01470 0.02804 -3.12929 -3.12209 0.00376 0.00006 -0.00008 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00012 0.00004 0.00005 0.00001 0.00006 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00013 -0.00011 -0.00002 -0.00001 0.00005 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00011 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 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0.00003 -0.00022 0.00023 -0.00003 0.00000 0.00003 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00033 0.00001 -0.00035 -0.00071 -0.00039 -0.00075 -0.00144 -0.00197 -0.00020 -0.00008 0.00098 0.00106 0.00110 0.00053 0.00061 0.00065 0.00047 0.00055 0.00059 -0.00172 -0.00239 -0.00229 -0.00143 -0.00211 -0.00200 -0.00140 -0.00207 -0.00197 -0.00015 -0.00040 -0.00012 -0.00003 -0.00028 0.00000 0.00001 -0.00025 0.00004 0.00001 -0.00011 -0.00027 -0.00013 -0.00025 -0.00041 0.00002 -0.00011 -0.00026 -0.00122 -0.00155 -0.00138 -0.00140 -0.00173 -0.00156 -0.00125 -0.00158 -0.00141 -0.00026 -0.00048 -0.00012 -0.00034 -0.00032 -0.00055 0.00181 0.00240 0.00225 0.00252 0.00311 0.00297 0.00257 0.00316 0.00301 -0.00019 0.00025 0.00017 0.00062 0.00003 0.00047 0.00020 -0.00027 0.00043 -0.00004 0.00212 0.00180 0.00161 0.00129 -0.00056 -0.00091 -0.00024 -0.00059 0.00028 0.00028 -0.00003 -0.00002 0.00026 0.00016 0.00056 0.00046 0.00075 0.00086 0.00042 0.00053 0.00028 0.00002 0.00027 0.00001 -0.00001 -0.00023 0.00009 -0.00013 -0.00026 -0.00004 0.00000 0.00022 2.86364 2.61889 2.37331 2.65722 1.88053 2.36548 2.94098 2.95658 2.92414 2.08587 2.93585 2.95645 2.88480 2.08698 2.08794 2.09082 2.96500 2.08792 2.08367 2.08638 2.09138 2.85826 2.09400 2.57055 2.07469 2.07224 2.84057 2.69538 2.67483 2.68020 2.82474 2.66672 2.06838 2.66560 2.06608 2.67052 2.06933 2.06923 2.04030 1.89338 1.79931 1.86832 1.97186 1.96479 1.95547 1.90171 1.77109 1.89839 1.97900 1.91446 1.95863 1.93515 1.75176 1.98097 1.92713 1.97184 1.93780 1.89220 1.84946 1.92192 1.93165 1.93378 1.95629 1.87157 1.81400 1.95850 1.91472 1.95935 1.93822 1.87942 1.91909 1.85375 1.84493 1.96713 1.92353 1.95002 2.11611 2.06929 2.09765 2.11377 2.03277 2.13636 2.17187 1.94386 2.16496 2.16881 2.02983 2.08365 2.08319 2.12649 2.06829 2.10859 2.06568 2.10889 2.10716 2.07192 2.10397 2.09105 2.09236 2.09974 2.09167 2.09172 2.09970 2.11926 1.94739 2.21516 -1.68348 2.46643 0.39241 0.16308 -3.05182 -0.00293 -3.09186 -0.76386 -2.87253 1.28194 1.31165 -0.79703 -2.92574 -2.87812 1.29639 -0.83232 0.37150 -1.72072 2.49618 -1.63566 2.55530 0.48902 2.49686 0.40464 -1.66164 -2.89937 -0.83482 1.35679 -0.93437 1.13019 -2.96140 1.24601 -2.97262 -0.78102 0.86776 2.98296 -1.17010 -1.14988 0.96532 3.09544 2.97171 -1.19628 0.93384 -0.63511 -2.75622 1.43860 1.37064 -0.75046 -2.83883 -2.75334 1.40874 -0.67963 0.55296 -2.60636 -1.36986 1.75401 2.74043 -0.41889 0.16212 2.28266 -1.89542 2.24656 -1.91608 0.18902 -1.94669 0.17385 2.27895 2.27479 -0.89227 0.17233 -2.99473 -2.00486 1.11127 -0.02890 3.13969 3.13070 0.01610 0.70428 -2.39151 -2.51028 0.67711 -3.04612 0.20676 0.04835 -2.98195 3.06458 -0.06792 -0.03358 3.11711 -0.02571 3.13333 3.00831 -0.11584 -2.68827 0.50953 0.56369 -2.52169 -0.00462 -3.13797 3.12765 -0.00570 -0.01250 -3.13865 3.11132 -0.01482 0.02778 -3.12933 -3.12209 0.00398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000024 0.009459 0.001733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.748912e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 10 13 13 20 36 20 7 8 10 21 7 9 11 22 23 24 9 25 26 27 28 12 29 12 30 31 14 15 16 17 20 18 32 19 33 19 34 35 1.5152 1.386 1.2559 1.4062 0.9952 1.2517 1.5563 1.5645 1.5474 1.1038 1.5536 1.5645 1.5266 1.1044 1.1049 1.1064 1.5691 1.1049 1.1026 1.104 1.1067 1.5125 1.1081 1.3603 1.0979 1.0966 1.503 1.4264 1.4154 1.4183 1.4947 1.4111 1.0945 1.4106 1.0933 1.4131 1.095 1.095 -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 = 0.0001|-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 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 10 20 7 7 7 8 8 10 7 7 7 9 9 11 5 5 5 6 6 23 5 5 5 9 9 25 6 6 6 8 8 27 1 1 1 5 5 12 6 6 12 10 10 11 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 36 8 10 21 10 21 21 9 11 22 11 22 22 6 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 5 12 29 12 29 29 12 30 30 11 31 31 2 14 14 15 16 16 17 20 20 18 32 32 19 33 33 19 34 34 18 35 35 4 15 15 116.8895 108.4678 103.0682 107.0623 112.9827 112.6018 112.0272 108.9529 101.4844 108.78 113.3843 109.6767 112.2182 110.8784 100.3694 113.5062 110.4026 112.9794 111.0266 108.4222 105.9766 110.0897 110.7015 110.7729 112.0964 107.2391 103.9309 112.1887 109.7289 112.2598 111.0513 107.6908 109.968 106.2128 105.7032 112.7172 110.2083 111.7116 121.2446 118.5707 120.177 121.1056 116.4673 122.4097 124.4244 111.3883 124.0466 124.2567 116.308 119.3835 119.3564 121.8517 118.491 120.815 118.3543 120.8286 120.7306 118.7119 120.5498 119.8091 119.884 120.305 119.8439 119.8472 120.3028 121.406 111.5763 126.9391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 36 36 8 8 8 10 10 10 21 21 21 7 7 7 10 10 10 21 21 21 7 7 7 8 8 8 21 21 21 9 9 9 11 11 11 22 22 22 7 7 7 11 11 11 22 22 22 7 7 9 9 22 22 5 5 5 25 25 25 26 26 26 1 1 5 5 29 29 6 6 30 30 1 1 2 2 13 13 16 16 13 13 15 15 14 14 20 20 14 14 17 17 14 14 32 32 15 15 33 33 16 16 34 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 10 13 13 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 5 12 29 2 14 4 15 6 23 24 6 23 24 6 23 24 9 25 26 9 25 26 9 25 26 1 12 29 1 12 29 1 12 29 5 23 24 5 23 24 5 23 24 8 27 28 8 27 28 8 27 28 12 30 12 30 12 30 6 27 28 6 27 28 6 27 28 11 31 11 31 11 31 10 31 10 31 15 16 15 16 17 20 17 20 18 32 18 32 19 33 19 33 3 4 3 4 19 34 19 34 18 35 18 35 17 35 17 -96.4156 141.3389 22.5266 9.4266 -174.7437 -0.156 -177.1464 -43.8223 -164.645 73.3864 75.1215 -45.7013 -167.6699 -164.9309 74.2463 -47.7223 21.3835 -98.4531 143.1514 -93.6345 146.5289 28.1334 143.1399 23.3033 -95.0922 -166.1133 -47.8084 77.7448 -53.5336 64.7712 -169.6755 71.3907 -170.3044 -44.7512 49.7184 170.9176 -67.0266 -65.8759 55.3232 177.379 170.2653 -68.5356 53.5202 -36.3191 -157.8307 82.505 78.6125 -42.8991 -162.5634 -157.6832 80.8052 -38.8591 31.697 -149.3055 -78.4807 100.5168 157.0334 -23.9691 9.1852 130.6494 -108.7287 128.5741 -109.9618 10.6602 -111.6843 9.7799 130.4019 130.3465 -51.1375 9.8636 -171.6205 -114.8716 63.6444 -1.6671 179.9066 179.3514 0.925 40.2311 -137.1267 -143.9205 38.7216 -174.498 11.8984 2.7838 -170.8198 175.5717 -3.9077 -1.9222 178.5984 -1.4879 179.5175 172.331 -6.6636 -154.0698 29.1442 32.2732 -144.5127 -0.2808 -179.7938 179.1856 -0.3274 -0.7159 -179.8182 178.2602 -0.842 1.6067 -179.2952 -178.8824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:19,18,17,16,9,11,8,12,7,6,5,15,14,10,20,13,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:36OO1OO1CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s1s5;s6;s10s11;s1s2;s13;s14;s14;s15;s16;s17s18;s3s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267692 0.000000 3.794616 5.203574 0.000000 3.003690 3.742365 2.237008 0.000000 2.422825 3.860285 5.686357 5.029791 0.000000 3.967908 5.643997 6.007310 5.472662 2.378991 0.000000 3.737131 4.996834 6.660759 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4.688377 8.581339 7.007557 7.197241 5.684201 5.171340 7.547609 7.841152 4.850370 8.221970 6.329880 0.000000 4.974872 5.803331 2.424756 3.847590 7.380406 8.602635 8.728168 7.204621 8.170763 6.416220 7.715976 6.647692 4.749426 3.440003 2.167223 3.909977 1.093314 3.438371 2.180085 2.683332 7.584773 9.618892 9.082346 9.550913 7.712928 6.184937 7.865989 9.119315 6.795240 8.125424 6.167671 5.004316 0.000000 5.651269 5.013428 6.104107 6.224118 7.417842 9.491815 8.958967 7.466017 8.934819 7.005292 9.166374 8.053901 4.653274 3.446651 3.933581 2.174917 3.438034 1.095036 2.181233 5.419163 6.984041 10.593570 9.332054 9.437413 7.451473 6.745677 9.093017 9.617325 7.102841 9.989770 8.037326 2.517681 4.347923 0.000000 6.079114 6.210717 4.820068 5.750700 8.265445 9.936693 9.772535 8.091125 9.337865 7.585362 9.328996 8.231901 5.430827 3.933669 3.447899 3.438239 2.173951 2.181161 1.094979 4.673990 8.152257 11.016184 10.183032 10.420028 8.295303 7.139994 9.204215 10.144773 7.861143 9.937355 7.968307 4.352131 2.511291 2.518200 0.000000 4.371553 6.002647 0.995158 2.377025 6.500897 6.870565 7.411755 6.399136 6.804021 5.279835 5.616908 4.747492 4.894711 4.465710 3.256072 5.694031 3.738019 5.979730 5.147069 1.963282 7.131131 7.696704 7.638649 8.409606 7.277666 5.515220 6.318983 7.871448 5.766539 5.654419 3.958738 6.614195 3.317371 7.056017 5.768558 0.000000 0.6539924 0.2087260 0.1852452 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= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10334 LenP2D= 33473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.17D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.604401140538 -918.734611708817 -0.130210568279 -918.830599704688 -0.095987995871 -918.047312716970 0.783286987718 -918.939571693175 -0.892258976205 -918.997546541768 -0.057974848592 -919.013554006861 -0.016007465093 -919.013946715543 -0.000392708682 -919.013996111950 -0.000049396408 -919.014010442930 -0.000014330979 -919.013820348954 0.000190093976 -919.013820739100 -0.000000390147 -919.013820960320 -0.000000221220 -919.013821367976 -0.000000407656 -919.013821434006 -0.000000066030 -919.013821436333 -0.000000002327 -919.013821436582 -0.000000000249 -919.013821436636 -0.000000000054 -919.013821436639 -0.000000000003 -919.013821437 19 9.155434664578e+02 -5.275996837606e+03 1.876533191709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.54973927e-02 -8.55093150e-01 -9.95736504e-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 8 8 8 8 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 0.000523254 -0.004529966 -0.015084134 0.003091865 0.022078978 0.066704854 0.002314550 -0.012459923 -0.027895997 -0.024824161 0.054447687 0.037715161 -0.002546775 0.004026355 0.004755889 -0.006286037 -0.000011600 0.002992121 -0.002926462 -0.002903280 -0.000571756 0.008825630 -0.003545326 -0.000967476 -0.006670922 -0.001186686 -0.007890693 -0.007242554 -0.002942418 0.004639580 -0.016925611 -0.000018005 -0.008057693 0.012350202 0.002919885 0.010450548 0.008275583 -0.018620861 -0.048912331 -0.003251123 0.004160477 0.011251743 -0.005040872 0.004576043 -0.003502265 0.000261446 -0.002427001 0.008650771 0.004360679 0.001124408 -0.009613237 0.004472822 -0.008667938 0.007318550 0.009057990 -0.002834225 -0.006455807 0.019773264 -0.038526095 -0.022690138 0.001341416 0.001680312 0.000652354 0.000840889 0.000983029 -0.000664776 0.000713445 0.003732088 0.002128938 -0.002224097 -0.004126503 -0.001259247 -0.001686261 -0.002403478 0.001158350 -0.001346116 -0.000985709 0.001762859 0.000498427 0.001495677 -0.002107905 -0.003681379 -0.001882369 -0.000297155 0.000762940 -0.002896143 -0.004626957 0.002769646 0.007263271 -0.005414669 0.000364070 0.004372830 -0.000291121 -0.001161779 0.000239874 0.001009827 -0.000348367 0.000533477 -0.000007258 0.001398177 -0.002259685 0.001175262 0.002596803 -0.000952851 -0.001172502 0.001569418 0.000545673 0.005116310 0.066704854 0.013022427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -919.029504425288 -919.030009365630 -0.000504940343 -919.030005362024 0.000004003606 -919.030011722897 -0.000006360872 -919.029973114886 0.000038608011 -919.029971718485 0.000001396401 -919.029974095298 -0.000002376813 -919.029974255208 -0.000000159910 -919.029974490285 -0.000000235077 -919.029974498100 -0.000000007815 -919.029974498435 -0.000000000335 -919.029974498494 -0.000000000059 -919.029974498471 0.000000000023 -919.029974498 13 9.145716749837e+02 -5.211888869858e+03 1.845160562903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 -18.815302 -18.799000 -18.771174 -18.757862 -10.045642 -10.029372 -9.954129 -9.947235 -9.944794 -9.930237 -9.929830 -9.929310 -9.928066 -9.904029 -9.901995 -9.900887 -9.895226 -9.892709 -9.889969 -9.884677 -1.021357 -1.002286 -0.940413 -0.925876 -0.805812 -0.783527 -0.720292 -0.712006 -0.694098 -0.678352 -0.634076 -0.622467 -0.598132 -0.569322 -0.557163 -0.537097 -0.519210 -0.497180 -0.480843 -0.463849 -0.459349 -0.448123 -0.432693 -0.427004 -0.417045 -0.415605 -0.402867 -0.394947 -0.392343 -0.386716 -0.380574 -0.361941 -0.361115 -0.354831 -0.350826 -0.339402 -0.331698 -0.329404 -0.309664 -0.300808 -0.291767 -0.288899 -0.287236 -0.280771 -0.276181 -0.269914 -0.254594 -0.251733 -0.246246 -0.236438 -0.227962 -0.209341 -0.101956 -0.072091 -0.028241 -0.025617 -0.011568 0.035084 0.063325 0.085445 0.092544 0.098802 0.108652 0.115569 0.120478 0.123708 0.125910 0.130317 0.132946 0.135434 0.138805 0.146285 0.151577 0.156288 0.162347 0.173078 0.179686 0.183632 0.188181 0.199161 0.203244 0.211802 0.219544 0.228181 0.238297 0.240926 0.245474 0.251316 0.259315 0.260437 0.268423 0.275329 0.279084 0.289623 0.294258 0.301213 0.306917 0.310713 0.315083 0.329161 0.331345 0.337951 0.342206 0.350360 0.353530 0.355438 0.360082 0.365447 0.371052 0.389464 0.392749 0.394975 0.400196 0.406513 0.413931 0.421419 0.434192 0.437081 0.439214 0.446026 0.447207 0.452827 0.463766 0.476433 0.478638 0.479155 0.490483 0.496808 0.506366 0.514665 0.528556 0.552402 0.567028 0.584134 0.589664 0.600852 0.608338 0.611026 0.617180 0.629760 0.645952 0.660146 0.668531 0.688774 0.704728 0.712614 0.733971 0.746943 0.755486 0.777102 0.794541 0.817910 0.830317 0.855646 0.892311 0.902871 0.910523 0.933158 0.945151 0.950361 0.960719 0.981653 0.990267 1.002900 1.006617 1.029594 1.032484 1.056914 1.063879 1.075290 1.101922 1.120669 1.135553 1.143013 1.174588 1.177039 1.187215 1.209836 1.217343 1.239466 1.263373 1.287582 1.297246 1.345692 1.358215 1.440278 1.457526 1.484557 1.584018 1.675241 1.731095 1.823455 22.256651 22.404826 22.468298 22.530569 22.546579 22.558301 22.580779 22.584946 22.629647 22.646130 22.660870 22.673190 22.682510 22.687674 22.732114 22.762828 41.447093 41.522059 41.535854 41.584763 29.116177 29.115202 29.116749 29.116924 15.956445 15.955490 15.958713 15.953414 15.952962 15.955613 15.954250 15.955711 15.954238 15.958616 15.958000 15.955961 15.955166 15.957089 15.958223 15.958002 2.502643 2.482891 2.852966 2.800969 1.527557 1.345126 1.633634 1.644438 1.564492 1.552738 1.432036 1.719437 1.656592 1.535806 1.656097 1.405064 1.648062 1.360630 1.495454 1.243703 1.471791 1.151726 1.495171 1.613530 1.547168 1.863306 1.363543 1.847822 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2.281727 2.198160 2.499408 2.286831 2.328156 1.921084 2.515620 2.355513 2.408808 2.531160 2.397027 2.754422 2.644873 2.628811 2.731355 2.738706 2.872052 2.955313 2.956080 2.970986 2.921925 2.920295 3.076824 2.976024 2.962249 2.996453 2.936052 2.949091 3.035731 2.973708 2.896899 2.880685 2.847857 2.639321 2.897830 2.875233 2.833789 2.681348 2.755793 2.869132 2.905565 2.805381 2.812472 2.760703 3.112472 2.910856 3.015444 2.948381 2.992638 4.771181 5.215870 5.005244 5.339993 57.411157 57.410226 57.405439 57.400200 57.406439 57.404075 57.405797 57.405199 57.413091 57.400450 57.395833 57.381756 57.395940 57.375840 57.388598 57.383291 105.854588 105.847270 105.844191 105.837582 9.145716749838D+02 PT5137.600S Thu Mar 1 19:05:25 2018 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 O O O O 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 -0.273293 -0.192919 -0.422941 -0.217784 -0.210279 -0.177647 -0.512533 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0.81398 0.75588 0.56029 0.87308 0.84638 0.88827 0.11447 0.14884 0.19206 1.17440 0.81399 0.75653 0.55728 0.86848 0.84907 0.88801 0.10347 0.13042 0.18278 1.17443 0.81413 0.75860 0.52735 0.87002 0.85888 0.87113 0.07940 0.18655 0.07916 1.17442 0.81414 0.75770 0.52558 0.88840 0.84594 0.86860 0.17399 0.10520 0.06461 1.17464 0.81379 0.80426 0.27193 0.75921 0.88692 0.78995 0.16932 0.14813 0.07996 0.51783 0.23262 0.51813 0.25410 0.51424 0.24427 0.51458 0.27308 0.51601 0.26569 0.51302 0.24196 0.51505 0.26533 0.51627 0.26285 0.50996 0.23086 0.51601 0.26127 0.51115 0.24224 0.51130 0.21758 0.51153 0.21670 0.51461 0.24538 0.51462 0.24623 0.47282 0.14405 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 O O O O 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 -0.279332 -0.243596 -0.430154 -0.238941 -0.193860 -0.177362 -0.510710 -0.452294 -0.454843 -0.072785 -0.194281 -0.235697 0.176941 0.186986 0.179730 -0.367665 -0.324445 -0.219656 -0.218577 0.101882 0.249548 0.227769 0.241491 0.212334 0.218308 0.245018 0.219612 0.220879 0.259179 0.222722 0.246605 0.271115 0.271777 0.240018 0.239156 0.383130 0.00000 1.40508127e-01 -6.28988138e-01 -1.00790967e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3571 -1.5987 -2.5619 3.0408 -94.8461 -110.8566 -118.3924 -6.3922 -3.0158 -9.4692 13.1856 -2.8249 -10.3607 -6.3922 -3.0158 -9.4692 63.6940 17.1479 -38.3763 30.5656 -26.9541 -14.0027 14.1826 25.1174 -7.6212 -13.0977 -5481.7740 -1172.9401 -1119.5233 161.1189 -41.2515 289.0692 103.4034 -10.0541 115.0479 -1071.1007 -1136.4073 -298.9118 7.9551 13.1001 109.1443 0 -919.0299745 6.468E-9 3.73E-5 9.8031379,-2.100237,-7.7029009,-4.7524576,-2.2421525,-7.0401297 C01 [X(C16H16O4)] 0.1405081 -0.6289881 -1.0079097 @ 0.000108890 -0.000064541 0.000026930 0.000013398 -0.000027227 0.000020283 -0.000007558 0.000022142 0.000055135 0.000034033 0.000041194 0.000075788 -0.000003000 -0.000010405 0.000012293 -0.000030317 -0.000017327 -0.000008403 0.000013947 -0.000011639 -0.000012786 -0.000060377 -0.000049794 -0.000043444 0.000088148 0.000030985 0.000029702 -0.000060205 -0.000013961 0.000011171 0.000015059 0.000037883 0.000029400 -0.000019034 -0.000012045 0.000022088 -0.000160983 0.000112979 0.000013625 0.000028240 -0.000026309 -0.000115906 0.000064637 -0.000008854 0.000042254 -0.000006265 -0.000033358 0.000021466 -0.000004981 0.000008794 0.000023263 -0.000003433 -0.000026036 0.000003236 0.000021758 0.000013417 -0.000016497 -0.000045955 0.000018939 -0.000129774 -0.000013673 -0.000000203 -0.000006216 0.000006403 0.000006290 -0.000003384 -0.000003137 0.000008944 0.000019447 -0.000009603 -0.000000528 0.000000398 0.000035992 0.000001330 -0.000039380 0.000031466 0.000023289 -0.000013491 -0.000001965 -0.000018795 -0.000026450 -0.000029455 0.000004467 -0.000006534 -0.000006046 -0.000021059 0.000014969 -0.000012704 0.000008175 -0.000005195 -0.000003169 0.000004298 0.000006848 -0.000005218 -0.000017083 -0.000003729 0.000008090 0.000019918 0.000009244 0.000000401 -0.000010936 -0.000006150 0.000006426 0.000004246 -0.000008050 0.000010191 0.000002809 0.000007848 256.16879999999986 AuxInfo=1/0/N:19,18,17,16,9,11,8,12,7,6,5,15,14,10,20,13,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:36OO1OO1CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s1s5;s6;s10s11;s1s2;s13;s14;s14;s15;s16;s17s18;s3s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000268149 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:19,18,17,16,9,11,8,12,7,6,5,15,14,10,20,13,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:36OO1OO1CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s1s5;s6;s10s11;s1s2;s13;s14;s14;s15;s16;s17s18;s3s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23906.inp" -scrdir="/scratch/" chk=000268149-Freq.chk nprocshared=4 mem=7GB #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 000268149 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 16 16 16 16 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 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 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 (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| 0.000355 0.000092 0.106757 0.028730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.070716e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1533.1266246446 232 544 232 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 36 36 36 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 0 256.16879999999986 AuxInfo=1/0/N:19,18,17,16,9,11,8,12,7,6,5,15,14,10,20,13,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:36OO1OO1CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s1s5;s6;s10s11;s1s2;s13;s14;s14;s15;s16;s17s18;s3s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338018 0.000000 3.972110 5.508769 0.000000 2.831100 3.920559 2.319247 0.000000 2.508354 3.489201 6.248183 5.090499 0.000000 4.103020 5.617278 6.918935 5.959805 2.388727 0.000000 3.835780 4.728914 7.328892 6.051486 1.556262 1.553604 0.000000 2.962672 4.494495 6.096358 5.519176 1.564461 2.468159 2.443464 0.000000 4.059151 5.787578 6.702819 6.198248 2.502215 1.564481 2.414364 1.569133 0.000000 1.515213 2.805827 5.107488 3.647819 1.547436 2.933721 2.495939 2.589000 3.362053 0.000000 3.553605 5.295146 5.803633 4.763538 2.833758 1.526551 2.504214 3.091014 2.527108 2.502751 0.000000 2.421422 4.131237 4.848791 3.520648 2.547539 2.516907 2.840851 3.127771 3.232622 1.512504 1.360263 0.000000 1.385968 1.255926 4.346411 3.043210 3.343140 5.295381 4.728084 3.999845 5.278783 2.473126 4.816904 3.607893 0.000000 2.387283 2.439232 3.697406 3.057738 4.623066 6.468231 6.077692 4.922736 6.225683 3.796352 5.898471 4.692391 1.502960 0.000000 2.938659 3.675603 2.399523 2.459653 5.396653 6.859077 6.768770 5.486085 6.584359 4.394154 6.058669 4.876046 2.589768 1.426372 0.000000 3.552779 2.942914 4.836584 4.419172 5.417264 7.484605 6.930616 5.668336 7.112333 4.869163 7.102180 5.947984 2.479493 1.415406 2.453378 0.000000 4.280548 4.864812 2.781200 3.623939 6.663902 8.121314 8.080569 6.580298 7.692334 5.768429 7.348101 6.223560 3.864672 2.455548 1.418315 2.816802 0.000000 4.727167 4.339389 5.036386 5.152996 6.686145 8.659437 8.220016 6.742500 8.156274 6.139459 8.230176 7.094038 3.795324 2.457855 2.838610 1.411145 2.443479 0.000000 5.016658 5.135191 4.182712 4.834139 7.223160 8.935871 8.725334 7.136781 8.406873 6.515164 8.332650 7.208159 4.336517 2.838728 2.458852 2.443552 1.410563 1.413146 0.000000 2.924508 4.168345 1.406248 1.251735 5.362592 6.371682 6.514324 5.499993 6.301954 4.117516 5.307689 4.143295 3.072365 2.553236 1.494732 3.832859 2.503680 4.325413 3.806292 0.000000 2.835823 3.061257 6.767074 5.537525 1.103804 3.392053 2.231991 2.227381 3.406228 2.173125 3.906395 3.479666 3.222022 4.518415 5.534428 5.060396 6.749707 6.373667 7.110226 5.756251 0.000000 5.189857 6.644205 7.831113 6.886582 3.404718 1.104387 2.235023 3.437233 2.230235 3.969388 2.179839 3.394317 6.375656 7.563554 7.920588 8.587241 9.179359 9.763161 10.022954 7.354198 4.325495 0.000000 4.156977 4.716215 7.626903 6.065042 2.239249 2.230386 1.104850 3.442724 3.426176 2.669948 2.753754 2.941211 4.902810 6.345017 7.058304 7.235825 8.430918 8.580722 9.107985 6.714344 2.719348 2.679515 0.000000 4.685505 5.375288 8.274455 7.077905 2.201510 2.207115 1.106417 2.786468 2.701508 3.464395 3.478655 3.928133 5.475975 6.803930 7.593455 7.506200 8.856560 8.786996 9.390140 7.467423 2.514184 2.560509 1.793730 0.000000 3.707755 4.881804 6.877369 6.402465 2.203609 3.285410 3.018023 1.104916 2.216489 3.469277 4.140596 4.200402 4.506410 5.340439 6.038710 5.837806 7.020203 6.860688 7.385339 6.274662 2.394463 4.112987 4.050016 2.973964 0.000000 2.459412 4.318053 5.139355 4.851124 2.209702 3.173000 3.344019 1.102590 2.231479 2.646326 3.340282 3.108218 3.550496 4.206024 4.596606 5.008704 5.611288 5.964192 6.217582 4.645510 2.811854 4.184109 4.230351 3.844393 1.777255 0.000000 4.314003 6.324981 6.277823 6.102173 3.339886 2.229605 3.390186 2.234631 1.104043 3.863203 2.680587 3.426174 5.626491 6.382355 6.507144 7.343606 7.521799 8.263614 8.333556 6.105836 4.293167 2.740749 4.311976 3.784310 2.914230 2.408416 0.000000 5.026054 6.571052 7.745533 7.286257 3.173829 2.200278 2.835512 2.221352 1.106666 4.297277 3.467139 4.276226 6.159915 7.113493 7.550971 7.881546 8.613713 8.913744 9.237187 7.358802 3.878738 2.453759 3.875616 2.679824 2.366321 3.024767 1.784990 0.000000 2.105381 2.361172 5.611788 3.784937 2.192510 3.649745 2.887044 3.539912 4.316006 1.108105 3.211918 2.180733 2.488588 3.944253 4.689568 4.936770 6.090263 6.281342 6.769352 4.452753 2.422299 4.574999 2.657758 3.801815 4.290720 3.684176 4.904834 5.170291 0.000000 4.424290 6.246404 6.009986 5.128212 3.927395 2.266867 3.470395 4.032629 3.204101 3.505835 1.097863 2.134709 5.703849 6.680204 6.652273 7.951469 7.890148 9.011888 8.979849 5.711195 5.003672 2.480950 3.617854 4.365717 5.071147 4.188681 3.062691 4.053397 4.148254 0.000000 2.676821 4.333919 4.202362 2.741205 3.539409 3.533199 3.906704 4.081362 4.211426 2.229026 2.156787 1.096575 3.715644 4.603124 4.539241 5.961943 5.862015 7.018368 6.974236 3.543102 4.373719 4.310065 3.865984 5.004367 5.154674 3.849294 4.220063 5.283311 2.634364 2.500014 0.000000 3.815651 2.648049 5.802184 5.114840 5.253155 7.495536 6.735781 5.648574 7.163432 4.908452 7.286021 6.175523 2.630678 2.161684 3.436534 1.094530 3.911214 2.184580 3.441620 4.706283 4.688377 8.581339 7.007558 7.197240 5.684201 5.171341 7.547609 7.841152 4.850370 8.221970 6.329880 0.000000 4.974872 5.803331 2.424756 3.847590 7.380407 8.602635 8.728169 7.204621 8.170764 6.416220 7.715977 6.647692 4.749427 3.440003 2.167223 3.909977 1.093315 3.438372 2.180086 2.683333 7.584773 9.618892 9.082347 9.550914 7.712929 6.184938 7.865990 9.119316 6.795240 8.125424 6.167671 5.004316 0.000000 5.651268 5.013427 6.104107 6.224118 7.417842 9.491814 8.958967 7.466016 8.934819 7.005292 9.166374 8.053900 4.653273 3.446650 3.933580 2.174917 3.438033 1.095035 2.181232 5.419163 6.984041 10.593570 9.332054 9.437412 7.451473 6.745677 9.093017 9.617325 7.102840 9.989769 8.037326 2.517681 4.347923 0.000000 6.079114 6.210717 4.820068 5.750700 8.265445 9.936693 9.772536 8.091124 9.337865 7.585362 9.328996 8.231900 5.430827 3.933669 3.447898 3.438239 2.173952 2.181162 1.094979 4.673991 8.152258 11.016184 10.183033 10.420028 8.295303 7.139994 9.204215 10.144772 7.861143 9.937355 7.968307 4.352131 2.511291 2.518199 0.000000 4.371552 6.002647 0.995157 2.377025 6.500897 6.870565 7.411755 6.399136 6.804021 5.279835 5.616909 4.747492 4.894711 4.465709 3.256072 5.694031 3.738019 5.979730 5.147068 1.963282 7.131132 7.696704 7.638649 8.409606 7.277666 5.515220 6.318984 7.871448 5.766539 5.654419 3.958738 6.614194 3.317371 7.056016 5.768558 0.000000 C16H16O4 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 0 256.16879999999986 AuxInfo=1/0/N:19,18,17,16,9,11,8,12,7,6,5,15,14,10,20,13,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:36OO1OO1CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s1s5;s6;s10s11;s1s2;s13;s14;s14;s15;s16;s17s18;s3s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6539923 0.2087260 0.1852452 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= 11628 NPrTT= 59808 LenC2= 10334 LenP2D= 33473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.17D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.627197735664 -918.743038428296 -0.115840692632 -918.792738813424 -0.049700385127 -918.178508934182 0.614229879242 -918.984708068266 -0.806199134085 -919.024134914327 -0.039426846060 -919.029429455284 -0.005294540957 -919.029592344581 -0.000162889297 -919.029670054587 -0.000077710007 -919.029679274253 -0.000009219666 -919.029949114833 -0.000269840580 -919.029949435864 -0.000000321031 -919.029949397778 0.000000038086 -919.029949693706 -0.000000295928 -919.029949742156 -0.000000048450 -919.029949744814 -0.000000002658 -919.029949744937 -0.000000000123 -919.029949744952 -0.000000000015 -919.029949744959 -0.000000000007 -919.029949745 19 9.145717586011e+02 -5.211888602032e+03 1.845160269042e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605155. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 3.64D+02 8.61D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.05D+02 2.03D+00. 108 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 4.52D-01 1.15D-01. 108 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 2.48D-04 1.42D-03. 75 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 4.66D-08 1.89D-05. 8 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 5.59D-12 1.85D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.79D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 518 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.928 18.693 179.947 -19.050 4.946 130.227 373.031 36.213 351.512 -55.287 31.816 258.196 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3016.700S Thu Mar 1 19:18:10 2018 -18.81532 -18.79900 -18.77120 -18.75788 -10.04566 -10.02939 -9.95413 -9.94723 -9.94480 -9.93024 -9.92983 -9.92931 -9.92806 -9.90402 -9.90200 -9.90086 -9.89520 -9.89271 -9.88996 -9.88468 -1.02137 -1.00229 -0.94042 -0.92588 -0.80580 -0.78352 -0.72030 -0.71201 -0.69409 -0.67835 -0.63408 -0.62247 -0.59813 -0.56932 -0.55717 -0.53709 -0.51921 -0.49717 -0.48084 -0.46385 -0.45935 -0.44812 -0.43270 -0.42701 -0.41705 -0.41561 -0.40288 -0.39495 -0.39235 -0.38671 -0.38057 -0.36194 -0.36112 -0.35483 -0.35083 -0.33941 -0.33171 -0.32941 -0.30967 -0.30080 -0.29177 -0.28890 -0.28723 -0.28078 -0.27618 -0.26991 -0.25460 -0.25174 -0.24625 -0.23645 -0.22797 -0.20933 -0.10196 -0.07209 -0.02822 -0.02562 -0.01157 0.03507 0.06333 0.08545 0.09255 0.09881 0.10867 0.11558 0.12048 0.12371 0.12593 0.13033 0.13295 0.13544 0.13881 0.14630 0.15159 0.15629 0.16237 0.17308 0.17970 0.18362 0.18818 0.19915 0.20325 0.21181 0.21955 0.22818 0.23830 0.24091 0.24546 0.25134 0.25930 0.26044 0.26840 0.27536 0.27908 0.28961 0.29427 0.30123 0.30690 0.31071 0.31510 0.32916 0.33135 0.33796 0.34222 0.35035 0.35353 0.35542 0.36008 0.36545 0.37106 0.38946 0.39277 0.39499 0.40020 0.40654 0.41395 0.42146 0.43419 0.43707 0.43927 0.44603 0.44719 0.45282 0.46375 0.47642 0.47861 0.47916 0.49045 0.49679 0.50634 0.51467 0.52852 0.55240 0.56702 0.58412 0.58964 0.60085 0.60831 0.61102 0.61720 0.62975 0.64594 0.66012 0.66855 0.68878 0.70473 0.71260 0.73393 0.74692 0.75544 0.77707 0.79455 0.81793 0.83032 0.85564 0.89231 0.90286 0.91052 0.93317 0.94514 0.95036 0.96074 0.98166 0.99023 1.00288 1.00661 1.02958 1.03248 1.05690 1.06389 1.07529 1.10193 1.12065 1.13557 1.14299 1.17455 1.17703 1.18722 1.20985 1.21730 1.23947 1.26337 1.28757 1.29724 1.34567 1.35822 1.44028 1.45752 1.48456 1.58401 1.67521 1.73109 1.82345 22.25665 22.40484 22.46829 22.53055 22.54659 22.55830 22.58078 22.58495 22.62965 22.64613 22.66087 22.67319 22.68251 22.68768 22.73213 22.76283 41.44707 41.52205 41.53583 41.58475 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 O O O O 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 -0.279337 -0.243516 -0.430122 -0.238907 -0.194370 -0.177121 -0.510608 -0.452039 -0.454987 -0.072631 -0.194337 -0.235394 0.176639 0.186926 0.179820 -0.367456 -0.324350 -0.219704 -0.218564 0.101717 0.249664 0.227723 0.241470 0.212317 0.218304 0.244948 0.219621 0.220886 0.259212 0.222676 0.246465 0.271034 0.271710 0.240028 0.239132 0.383153 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 O O O O C C C C C C C C C C C C C C C C -0.279337 -0.243516 -0.046969 -0.238907 0.055294 0.050602 -0.056822 0.011213 -0.014480 0.186581 0.028339 0.011071 0.176639 0.186926 0.179820 -0.096422 -0.052640 0.020324 0.020568 0.101717 0.00000 -2.20729951e-01 2.95271641e-01 1.13835557e+00 2.28928289e+02 1.86930979e+01 1.79946565e+02 -1.90495425e+01 4.94596063e+00 1.30227382e+02 -5.6606 -0.0007 -0.0003 0.0004 6.0518 7.9316 14.4962 34.4176 36.6926 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4343 34.3598 36.6477 48.3505 79.3432 109.9274 128.4809 147.2489 172.3392 225.7296 229.8027 260.8531 280.4755 332.2959 359.1145 382.8682 390.3365 405.8563 435.3862 448.4377 517.8116 537.0191 593.4278 596.6697 603.2638 621.4357 649.6319 674.9406 693.8387 706.7833 740.1070 749.4034 781.9165 789.2746 791.2664 802.0823 819.8112 850.3313 872.3202 887.9062 898.6136 905.9761 943.4871 955.4925 977.2332 982.4137 985.2819 998.6328 1003.8934 1005.6151 1032.0473 1036.1475 1061.1702 1071.4417 1094.2013 1110.8581 1144.9231 1160.9691 1162.4748 1168.9370 1178.2730 1190.3893 1200.3259 1223.6206 1238.9335 1278.3156 1285.0842 1296.4616 1303.6979 1307.3079 1311.2427 1321.1732 1331.5522 1347.9940 1378.3643 1382.1877 1429.2684 1462.8393 1471.1698 1477.5580 1485.7379 1578.0244 1602.3421 1611.3295 1647.3086 1654.1392 2991.9534 2998.0110 3000.6319 3015.9798 3037.5153 3050.0940 3058.2634 3066.1302 3086.1720 3111.8079 3139.3733 3146.7781 3154.4928 3168.3929 3180.4286 3523.1679 4.7702 6.1873 6.6202 4.6126 5.1827 4.5481 4.2979 6.3690 3.2849 4.8228 4.8684 4.1299 3.9674 4.9930 5.3610 6.4887 1.9769 3.2161 4.6380 3.8183 4.2461 5.0981 3.6291 1.5338 3.6134 3.6979 5.9773 4.8764 2.3790 3.7092 3.4643 2.9133 2.2356 1.8453 1.8493 4.1342 3.1252 3.5295 3.1852 3.8328 2.2204 1.5501 2.2263 2.1544 1.4268 1.7819 1.3208 4.2298 2.1754 1.5837 3.3305 2.2209 1.5137 3.2479 1.4643 1.8438 1.3636 1.1880 1.7602 1.1103 1.0636 1.2539 1.5858 1.2515 2.7238 1.5422 1.3249 1.5242 1.4871 1.4371 2.5075 1.5850 1.5901 1.4283 1.6727 10.4553 2.2078 1.0835 1.0870 2.6600 1.0952 7.3785 6.5840 10.6124 9.0105 6.9139 1.0623 1.0612 1.0833 1.0649 1.0858 1.0875 1.1012 1.1043 1.1027 1.0867 1.0864 1.0992 1.0911 1.0962 1.0982 1.0641 0.0006 0.0043 0.0052 0.0064 0.0192 0.0324 0.0418 0.0814 0.0575 0.1448 0.1515 0.1656 0.1839 0.3248 0.4073 0.5604 0.1775 0.3121 0.5180 0.4524 0.6708 0.8662 0.7530 0.3217 0.7748 0.8414 1.4862 1.3088 0.6748 1.0917 1.1180 0.9640 0.8053 0.6773 0.6822 1.5670 1.2375 1.5036 1.4280 1.7803 1.0564 0.7496 1.1676 1.1589 0.8028 1.0133 0.7554 2.4853 1.2917 0.9436 2.0901 1.4048 1.0043 2.1968 1.0329 1.3405 1.0531 0.9434 1.4015 0.8939 0.8700 1.0469 1.3461 1.1040 2.4633 1.4848 1.2891 1.5095 1.4891 1.4471 2.5402 1.6300 1.6611 1.5291 1.8723 11.7685 2.6573 1.3660 1.3861 3.4216 1.4244 10.8255 9.9598 16.2343 14.4061 11.1459 5.6029 5.6195 5.7468 5.7072 5.9024 5.9609 6.0683 6.1166 6.1877 6.2002 6.3084 6.4132 6.3972 6.4837 6.5452 7.7820 0.0603 1.6346 0.8463 0.5021 1.3907 1.5317 0.4539 2.6628 1.8580 3.5861 0.4329 3.3055 0.5591 4.8432 3.0806 11.7084 0.1611 2.0219 2.8569 2.2080 1.3483 19.9754 41.2790 62.4539 21.7654 6.2766 13.7632 2.1750 10.8711 114.8696 13.8011 7.2972 12.5121 33.5491 16.0876 7.0717 1.4171 17.4068 4.6317 101.5159 2.6424 4.9122 13.9015 2.9210 14.1463 0.9853 2.9577 174.4931 64.0682 20.6489 91.8545 6.0585 6.3532 193.4016 7.6115 61.7867 0.5409 12.8595 66.7484 3.4288 0.1158 12.0301 2.3528 0.2607 247.4535 55.3415 0.4363 5.7352 16.5697 5.8580 65.4777 0.6910 1.5444 3.8011 10.8305 9.7859 8.1717 6.3137 10.2367 18.9751 4.6777 40.7313 51.9225 120.3422 235.8017 5.1757 35.0563 35.9385 11.6670 44.4204 78.5574 27.9402 6.7835 26.2451 42.8931 14.6138 2.4651 18.4218 8.7156 9.9488 12.4283 35.9206 8 8 8 8 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 -0.01 -0.07 -0.03 -0.04 -0.05 -0.03 0.18 -0.08 0.20 0.04 0.03 0.08 0.00 0.00 0.09 -0.03 0.07 -0.03 0.00 -0.01 0.09 -0.02 0.15 0.07 -0.04 0.19 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