Gaussian 09 GINC-KIMIK2079 CBGUSER 000185442 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.14679999999987 0 1 AuxInfo=1/0/N:16,18,19,9,7,6,8,15,17,10,12,13,11,14,4,5,1,3,2/CRV:8.3,10.3,11.3,12.3,13.3,14.3/rA:39OOOOOCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s1;s2;s3s11;s4s10;s5s11s13;s10s12;s9;s2s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-956.inp" -scrdir="/scratch/" chk=000185442.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 000185442 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 15 16 16 16 17 17 18 18 18 19 19 19 8 10 11 17 12 17 13 18 14 19 7 8 20 21 9 22 23 24 25 16 26 27 13 15 12 14 15 14 28 29 30 31 32 33 34 35 36 37 38 39 1.4677 1.3624 1.4045 1.4603 1.3837 1.4692 1.3811 1.4553 1.3635 1.4572 1.5316 1.5266 1.1092 1.1102 1.5355 1.1076 1.1074 1.1022 1.1025 1.5266 1.1081 1.1079 1.4179 1.4156 1.415 1.3934 1.3806 1.4256 1.0818 1.0961 1.096 1.0959 1.0976 1.0978 1.0952 1.095 1.0916 1.0952 1.0951 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 8 11 12 13 14 7 7 7 8 8 20 6 6 6 9 9 22 1 1 1 6 6 24 7 7 7 16 16 26 1 1 13 2 2 12 3 3 11 4 4 10 5 5 11 10 10 12 9 9 9 29 29 30 2 2 2 3 3 32 4 4 4 34 34 35 5 5 5 37 37 38 1 2 3 4 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 11 11 11 12 12 12 13 13 13 14 14 14 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 10 17 17 18 19 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 16 26 27 26 27 27 13 15 15 12 14 14 11 15 15 10 14 14 11 13 13 12 28 28 29 30 31 30 31 31 3 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.0676 105.3216 106.2235 113.7809 115.8447 110.9699 110.88 110.8714 109.5932 109.4184 104.931 111.1627 110.1322 110.1661 109.6457 109.6793 105.9199 102.1154 108.4954 108.6967 113.1062 112.9747 110.9257 111.6278 109.8661 109.8971 109.7444 109.7544 105.7844 113.3874 124.4745 122.138 110.2833 128.484 121.2316 109.9283 126.4967 123.5734 117.4854 121.4823 120.7993 127.1029 116.2561 116.629 115.5977 122.991 121.4106 111.1131 111.6919 111.7129 107.3218 107.3441 107.419 108.234 108.1118 108.221 107.5333 107.5462 116.9215 109.7395 101.6995 110.1865 111.418 111.8543 111.4878 109.9775 101.8433 109.8618 112.1488 110.8084 111.8513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 17 17 11 11 11 17 17 12 12 12 18 18 13 13 13 19 19 14 14 14 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 26 26 26 27 27 27 1 1 15 15 1 1 13 13 2 2 14 14 2 2 12 12 3 3 11 11 4 4 10 10 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 10 10 11 11 17 17 17 12 12 17 17 17 13 13 18 18 18 14 14 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 6 24 25 13 15 12 14 3 32 33 11 15 2 32 33 10 14 34 35 36 11 13 37 38 39 9 22 23 9 22 23 9 22 23 1 24 25 1 24 25 1 24 25 16 26 27 16 26 27 16 26 27 29 30 31 29 30 31 29 30 31 4 14 4 14 12 28 12 28 3 15 3 15 5 13 5 13 10 28 10 28 5 11 5 11 177.5046 -62.8228 57.894 -175.9672 3.9636 -0.7243 178.8926 0.9723 117.1703 -115.2987 0.426 179.9811 -0.8708 -117.4437 115.8371 -115.8732 69.6314 -63.1697 178.7632 60.4239 -2.9654 178.344 61.4738 -179.4411 -60.7492 179.9957 58.2674 -58.2105 -57.9605 -179.6888 63.8333 58.1803 -63.548 179.9742 -179.3436 64.2751 -62.7848 57.8656 -58.5158 174.4243 -56.6831 -173.0644 59.8757 -179.9899 -58.007 57.9929 -57.9786 64.0044 -179.9957 57.9331 179.9161 -64.084 179.9784 60.1712 -60.1719 57.9253 -61.8819 177.775 -57.9223 -177.7296 61.9274 7.5337 -177.9313 -172.3989 2.1361 178.6562 -1.0376 -1.4189 178.8873 0.1933 -179.3774 -179.4559 0.9734 1.4537 -179.86 -178.9667 -0.2803 -179.6087 0.0904 -0.1107 179.5883 -8.0604 173.1078 177.6253 -1.2065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 9951 LenP2D= 31337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.69D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00297 0.00338 0.00390 0.00413 0.00446 0.00668 0.00827 0.00855 0.00960 0.01841 0.01879 0.01900 0.01949 0.01975 0.02058 0.02105 0.02120 0.02183 0.02395 0.03484 0.03495 0.03607 0.04797 0.04815 0.04855 0.05367 0.05499 0.05554 0.05611 0.07949 0.08233 0.08334 0.08378 0.09819 0.10022 0.10041 0.10608 0.10641 0.10860 0.11254 0.11683 0.12109 0.12208 0.12235 0.13510 0.15764 0.15971 0.15983 0.15989 0.16000 0.16001 0.16012 0.16016 0.16217 0.16484 0.20947 0.21894 0.21910 0.22225 0.22891 0.23090 0.23720 0.24627 0.24763 0.24785 0.24992 0.25235 0.26290 0.26815 0.28950 0.29466 0.29704 0.29828 0.31120 0.32594 0.32696 0.32805 0.32822 0.32834 0.32868 0.33137 0.33330 0.33427 0.33676 0.33824 0.33948 0.34118 0.34125 0.34132 0.34184 0.34238 0.34245 0.34462 0.34677 0.34725 0.35003 0.35825 0.37672 0.38633 0.39851 0.40703 0.41780 0.42866 0.44311 0.44881 0.47608 0.49157 0.49717 0.51582 0.57307 RFO step: Lambda=-2.02523482D-08. 1 2 3 0.00129574 0.00000200 0.00000000 0.00000213 0.00000171 0.00000171 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 2.78680 2.64601 2.71390 2.80574 2.69442 2.79925 2.65343 2.79389 2.64217 2.79049 2.92184 2.89104 2.09177 2.09122 2.92138 2.09816 2.09835 2.09952 2.09901 2.91733 2.09538 2.09543 2.69946 2.69242 2.65438 2.65979 2.63475 2.70873 2.06085 2.08893 2.09088 2.09095 2.07729 2.09583 2.08702 2.08023 2.09204 2.08390 2.07897 2.08965 2.05013 1.80339 1.81574 2.01272 2.05164 1.95565 1.92015 1.92174 1.90057 1.89864 1.86464 1.96723 1.91463 1.91507 1.90339 1.90383 1.85634 1.86794 1.91477 1.91266 1.93621 1.93649 1.89569 1.96963 1.90454 1.90484 1.91271 1.91357 1.85499 2.01338 2.15551 2.11426 1.92133 2.24892 2.10937 1.92067 2.20283 2.15696 2.06838 2.10424 2.10743 2.20251 2.03429 2.04585 2.03228 2.14364 2.10718 1.94486 1.93724 1.93810 1.88105 1.88113 1.87870 1.87027 1.90079 1.90393 1.90553 1.90207 1.97823 1.93058 1.83626 1.92710 1.92440 1.92667 1.91701 1.94239 1.82768 1.92684 1.93110 1.91395 1.92056 3.11272 -1.06837 1.01149 -3.09917 0.03416 -0.25677 2.97628 0.39438 2.45355 -1.66236 0.22892 -2.99009 -0.38619 -2.44226 1.67177 -1.96195 1.26390 -1.08887 3.11639 1.04902 -0.51242 2.66537 1.13596 -3.06022 -0.99367 3.14019 1.01571 -1.01763 -1.02604 3.13267 1.09933 1.02459 -1.09989 -3.13323 -3.13645 1.05837 -1.05048 1.01854 -1.06983 3.10451 -1.00759 -3.09596 1.07838 -3.13783 -1.00701 1.01321 -1.00700 1.12382 -3.13914 1.01364 -3.13873 -1.11850 -3.14094 1.04558 -1.04360 1.01603 -1.08063 3.11337 -1.01371 -3.11037 1.08363 0.09866 -3.12735 -3.03489 0.02229 3.13944 0.01105 -0.01088 -3.13926 0.01894 -3.04768 3.07759 0.01097 -0.06322 3.04197 -3.10473 0.00046 -3.05987 0.06881 -0.00560 3.12308 -0.13552 3.03891 3.09222 -0.01652 0.00001 0.00001 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00000 -0.00009 0.00003 0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 -0.00004 0.00010 -0.00007 -0.00002 -0.00006 0.00008 0.00019 -0.00028 0.00010 0.00033 -0.00028 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00003 0.00004 0.00000 -0.00002 0.00006 0.00004 -0.00008 0.00000 0.00001 0.00003 -0.00003 0.00006 0.00000 -0.00007 0.00003 -0.00043 -0.00041 -0.00042 -0.00017 -0.00030 -0.00024 -0.00021 0.00032 0.00033 0.00029 0.00011 0.00016 -0.00027 -0.00025 -0.00029 0.00163 0.00151 0.00000 0.00007 0.00001 0.00308 0.00297 -0.00001 -0.00002 0.00002 0.00019 0.00019 0.00019 0.00022 0.00023 0.00022 0.00022 0.00022 0.00022 0.00039 0.00039 0.00029 0.00037 0.00037 0.00027 0.00037 0.00037 0.00028 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00015 0.00017 0.00027 0.00004 -0.00009 -0.00009 -0.00023 0.00010 0.00005 0.00007 0.00003 -0.00001 0.00011 0.00003 0.00014 -0.00011 0.00002 -0.00006 0.00008 -0.00005 -0.00016 -0.00018 -0.00029 2.78691 2.64600 2.71401 2.80578 2.69445 2.79917 2.65348 2.79387 2.64206 2.79043 2.92184 2.89103 2.09177 2.09121 2.92138 2.09816 2.09835 2.09950 2.09900 2.91733 2.09538 2.09543 2.69936 2.69245 2.65443 2.65980 2.63472 2.70879 2.06085 2.08893 2.09088 2.09096 2.07729 2.09585 2.08706 2.08024 2.09204 2.08389 2.07897 2.08963 2.05016 1.80332 1.81574 2.01253 2.05189 1.95568 1.92014 1.92173 1.90059 1.89860 1.86465 1.96722 1.91463 1.91509 1.90339 1.90382 1.85634 1.86791 1.91477 1.91257 1.93624 1.93653 1.89572 1.96964 1.90453 1.90484 1.91271 1.91357 1.85500 2.01338 2.15557 2.11421 1.92129 2.24902 2.10930 1.92065 2.20277 2.15704 2.06858 2.10396 2.10753 2.20284 2.03400 2.04581 2.03226 2.14366 2.10719 1.94487 1.93724 1.93810 1.88105 1.88114 1.87870 1.87026 1.90076 1.90390 1.90555 1.90211 1.97822 1.93055 1.83632 1.92713 1.92432 1.92667 1.91701 1.94243 1.82764 1.92690 1.93110 1.91388 1.92058 3.11230 -1.06878 1.01107 -3.09934 0.03386 -0.25701 2.97607 0.39470 2.45388 -1.66206 0.22903 -2.98993 -0.38646 -2.44251 1.67148 -1.96033 1.26541 -1.08887 3.11646 1.04904 -0.50934 2.66833 1.13595 -3.06024 -0.99365 3.14038 1.01590 -1.01745 -1.02581 3.13289 1.09955 1.02481 -1.09967 -3.13301 -3.13606 1.05876 -1.05019 1.01891 -1.06946 3.10478 -1.00722 -3.09558 1.07865 -3.13782 -1.00700 1.01323 -1.00699 1.12383 -3.13913 1.01364 -3.13872 -1.11850 -3.14095 1.04558 -1.04360 1.01602 -1.08064 3.11337 -1.01372 -3.11038 1.08363 0.09870 -3.12721 -3.03472 0.02256 3.13948 0.01096 -0.01097 -3.13949 0.01904 -3.04762 3.07767 0.01100 -0.06322 3.04207 -3.10469 0.00060 -3.05998 0.06884 -0.00565 3.12316 -0.13558 3.03875 3.09205 -0.01681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.008314 0.001296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.435441e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 15 16 16 16 17 17 18 18 18 19 19 19 8 10 11 17 12 17 13 18 14 19 7 8 20 21 9 22 23 24 25 16 26 27 13 15 12 14 15 14 28 29 30 31 32 33 34 35 36 37 38 39 1.4747 1.4002 1.4361 1.4847 1.4258 1.4813 1.4041 1.4785 1.3982 1.4767 1.5462 1.5299 1.1069 1.1066 1.5459 1.1103 1.1104 1.111 1.1107 1.5438 1.1088 1.1089 1.4285 1.4248 1.4046 1.4075 1.3943 1.4334 1.0906 1.1054 1.1064 1.1065 1.0993 1.1091 1.1044 1.1008 1.1071 1.1028 1.1001 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 8 11 12 13 14 7 7 7 8 8 20 6 6 6 9 9 22 1 1 1 6 6 24 7 7 7 16 16 26 1 1 13 2 2 12 3 3 11 4 4 10 5 5 11 10 10 12 9 9 9 29 29 30 2 2 2 3 3 32 4 4 4 34 34 35 5 5 5 37 37 38 1 2 3 4 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 11 11 11 12 12 12 13 13 13 14 14 14 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 10 17 17 18 19 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 16 26 27 26 27 27 13 15 15 12 14 14 11 15 15 10 14 14 11 13 13 12 28 28 29 30 31 30 31 31 3 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.4638 103.3266 104.0344 115.3205 117.5506 112.0507 110.0167 110.1075 108.8948 108.7838 106.8359 112.7138 109.7002 109.7257 109.056 109.0812 106.3605 107.0248 109.7085 109.5874 110.9364 110.9525 108.6148 112.8517 109.1219 109.1396 109.5902 109.6394 106.2834 115.3585 123.5014 121.1384 110.0842 128.8535 120.8581 110.0464 126.2126 123.5847 118.5097 120.5643 120.7469 126.1947 116.556 117.2188 116.4411 122.8217 120.7328 111.4325 110.9958 111.0449 107.7762 107.7811 107.6416 107.1587 108.9071 109.0871 109.1786 108.9807 113.3441 110.6139 105.2102 110.4145 110.2601 110.39 109.8364 111.291 104.7182 110.3998 110.6437 109.6613 110.0398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 17 17 11 11 11 17 17 12 12 12 18 18 13 13 13 19 19 14 14 14 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 26 26 26 27 27 27 1 1 15 15 1 1 13 13 2 2 14 14 2 2 12 12 3 3 11 11 4 4 10 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 8 8 8 10 10 11 11 17 17 17 12 12 17 17 17 13 13 18 18 18 14 14 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 6 24 25 13 15 12 14 3 32 33 11 15 2 32 33 10 14 34 35 36 11 13 37 38 39 9 22 23 9 22 23 9 22 23 1 24 25 1 24 25 1 24 25 16 26 27 16 26 27 16 26 27 29 30 31 29 30 31 29 30 31 4 14 4 14 12 28 12 28 3 15 3 15 5 13 5 13 10 28 10 28 5 11 5 178.3459 -61.2131 57.954 -177.5696 1.957 -14.7116 170.5283 22.5966 140.5778 -95.2461 13.116 -171.3197 -22.1268 -139.9309 95.7852 -112.4116 72.4161 -62.3877 178.5559 60.1046 -29.3596 152.7142 65.0855 -175.3379 -56.9332 179.9196 58.1958 -58.3061 -58.7875 179.4887 62.9868 58.7047 -63.0191 -179.521 -179.7053 60.64 -60.1882 58.358 -61.2967 177.8751 -57.7306 -177.3853 61.7865 -179.7846 -57.6976 58.0529 -57.6969 64.3901 -179.8594 58.0772 -179.8358 -64.0853 -179.9628 59.9075 -59.7937 58.2139 -61.9157 178.383 -58.0816 -178.2112 62.0875 5.6527 -179.1842 -173.8862 1.2769 179.8764 0.6331 -0.6233 -179.8666 1.0854 -174.6189 176.3331 0.6288 -3.6222 174.2918 -177.8878 0.0262 -175.3175 3.9427 -0.3207 178.9395 -7.765 174.1169 177.1714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.14679999999987 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2.435806 3.155923 4.725219 9.387414 6.730300 0.000000 6.078778 2.980763 5.109025 4.144212 1.476662 8.478074 9.850238 7.349818 11.038904 4.911921 2.982258 4.366642 3.708245 2.458730 5.206170 12.394127 4.374726 4.460611 0.000000 2.630318 8.124469 7.225223 4.737520 7.186177 1.106915 2.188048 2.159295 2.817535 3.970829 6.740846 6.112161 4.867418 6.240870 4.776637 4.257302 8.398029 5.179424 8.563476 0.000000 2.623266 8.117905 7.228616 4.643475 7.152435 1.106623 2.188995 2.157640 2.818178 3.948676 6.708722 6.088724 4.826813 6.201582 4.761661 4.256055 8.334784 5.486609 8.404175 1.777480 0.000000 4.127076 8.946628 7.412358 6.683804 8.808865 2.186504 1.110298 2.786582 2.177948 5.160516 7.683305 6.659834 6.421961 7.615171 5.311431 2.796308 8.742705 7.599395 9.951455 3.104127 2.545777 0.000000 4.131206 8.952103 7.408805 6.748850 8.835614 2.186909 1.110399 2.787892 2.178351 5.177071 7.710886 6.680928 6.451973 7.646617 5.324591 2.799745 8.802679 7.379949 10.085691 2.544792 3.105010 1.777724 0.000000 2.124666 6.383480 5.012416 4.715533 6.403748 2.188516 2.821179 1.111018 4.258810 2.758941 5.147195 4.161596 4.098119 5.155851 2.821286 5.286794 6.341702 5.420089 7.612013 2.520400 3.091837 3.156961 2.599971 0.000000 2.122927 6.380401 5.020446 4.627519 6.372837 2.188515 2.817694 1.110749 4.255695 2.733720 5.110453 4.131326 4.056769 5.114728 2.800388 5.280601 6.260364 5.726222 7.436872 3.093149 2.521905 2.594798 3.153082 1.804427 0.000000 5.094457 10.570954 9.412573 7.159419 9.723761 2.795656 2.177712 4.217789 1.108826 6.425528 9.188835 8.421683 7.386671 8.761099 7.044464 2.181893 10.643078 7.841551 10.987974 3.134304 2.584075 2.531577 3.091961 4.786952 4.438218 0.000000 5.100948 10.578002 9.411277 7.224096 9.751546 2.798751 2.177962 4.220775 1.108855 6.441656 9.214473 8.440385 7.416137 8.791604 7.056384 2.182548 10.694112 7.633823 11.112905 2.586589 3.138787 3.091828 2.530204 4.441617 4.786888 1.774414 0.000000 2.800041 4.487640 2.802934 4.644348 5.383348 4.100512 4.767519 2.583601 6.289654 2.214422 3.447677 2.165018 3.487621 3.988282 1.090554 7.219338 4.168554 5.613681 6.269899 4.626912 4.630060 4.653585 4.650388 2.330697 2.339195 6.651873 6.650977 0.000000 7.186699 12.504126 11.060845 9.460103 11.948788 4.771206 3.537315 6.064380 2.202804 8.466459 11.181296 10.251814 9.563719 10.903408 8.864056 1.105412 12.414482 10.030198 13.235562 4.944134 4.943291 3.812902 3.815212 6.273203 6.267841 2.529361 2.529299 8.262859 0.000000 6.569778 11.544455 9.930933 9.026420 11.325288 4.278546 2.841720 5.284271 2.198075 7.711350 10.284020 9.245349 8.925947 10.175306 7.896440 1.106448 11.297817 9.811863 12.508684 4.821000 4.477576 2.610085 3.164786 5.512978 5.204722 2.547093 3.108669 7.185962 1.786891 0.000000 6.575239 11.550700 9.928911 9.079044 11.349859 4.281030 2.841600 5.286597 2.198725 7.725033 10.306987 9.262079 8.950973 10.202059 7.906771 1.106486 11.345594 9.646660 12.619732 4.482806 4.822044 3.158840 2.613586 5.213463 5.506579 3.108687 2.549722 7.184386 1.786976 1.786224 0.000000 6.846937 2.114358 2.114820 6.864718 5.230851 8.832124 9.651819 7.313537 11.160918 5.510363 3.161819 3.158742 5.530376 4.511695 4.477740 12.098744 1.099256 7.468500 5.011742 9.157129 9.228796 9.524781 9.455019 7.013468 7.111636 11.485064 11.429034 4.895012 13.148634 12.038461 11.983908 0.000000 6.387293 2.124007 2.119659 6.354060 4.889946 8.368244 9.213205 6.877696 10.699389 5.069245 2.839864 2.844683 5.076110 4.118433 4.105254 11.660715 1.109068 7.255106 4.565917 8.854691 8.574633 8.940382 9.209028 6.838200 6.469511 10.869418 11.092747 4.574233 12.695549 11.486198 11.698485 1.845150 0.000000 4.461469 5.175869 6.368147 2.134313 2.413176 6.543761 8.053668 5.897591 8.932298 3.993090 4.245023 5.111986 2.748343 2.936136 5.067019 10.413282 6.450838 1.104402 3.721945 6.197383 6.509772 8.532736 8.296109 6.171155 6.497068 8.909569 8.687877 6.046848 11.086232 10.817030 10.634978 7.112164 7.001979 0.000000 4.193580 6.601617 7.437631 2.061950 3.848152 5.815629 7.348495 5.578930 7.970389 4.285869 5.453926 6.057601 3.322866 4.105425 5.628497 9.502701 7.741369 1.100813 5.156739 5.378664 5.588608 7.903519 7.755754 6.059937 6.257260 7.806145 7.661443 6.470573 10.045271 9.962430 9.850090 8.514253 8.199484 1.809274 0.000000 3.415063 5.843609 6.387337 2.133837 3.718756 5.156042 6.620405 4.705095 7.421877 3.405053 4.679853 5.080706 2.729768 3.567774 4.601851 8.885332 6.863923 1.107059 5.174663 4.628152 5.279236 7.249477 6.789301 4.888175 5.524342 7.508443 7.070265 5.373607 9.531927 9.391648 9.043874 7.521673 7.509564 1.815829 1.806776 0.000000 6.530756 2.392266 4.730170 4.875703 2.139893 8.942898 10.251189 7.708999 11.516205 5.256936 2.875751 4.252696 4.207229 2.808688 5.301507 12.820103 3.799575 5.118876 1.102751 9.026863 8.986068 10.344903 10.379717 7.827845 7.786858 11.556025 11.590344 6.317782 13.706748 12.930797 12.961928 4.245659 4.101194 4.334788 5.929834 5.667623 0.000000 6.789212 4.021884 6.192958 4.551845 2.053370 9.160467 10.590154 8.137176 11.698803 5.732051 4.034272 5.419343 4.415167 3.327460 6.179539 13.103396 5.435134 4.624846 1.100145 9.167463 9.026901 10.746320 10.863948 8.439192 8.291494 11.599842 11.712406 7.259088 13.896727 13.262331 13.362177 6.004705 5.619207 3.755714 5.155325 5.429711 1.811577 0.000000 6.135428 3.112610 5.051827 4.363436 2.131116 8.476374 9.802810 7.336411 11.003584 4.976009 3.096342 4.356298 3.892104 2.739160 5.192115 12.325746 4.288693 4.983936 1.105793 8.694066 8.315386 9.788594 10.111658 7.698119 7.268118 10.886141 11.180266 6.211046 13.176479 12.348277 12.610412 5.052933 4.212885 4.417388 5.611814 5.763861 1.805382 1.807441 0.000000 0.6548607 0.1500179 0.1241602 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= 216 217 217 217 217 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 9872 LenP2D= 30970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.84D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 216 216 216 217 217 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -920.056202311080 -920.141234923808 -0.085032612728 -920.323591937725 -0.182357013917 -920.337132547657 -0.013540609932 -920.347795940720 -0.010663393064 -920.348900390494 -0.001104449773 -920.348993983841 -0.000093593348 -920.348997593624 -0.000003609783 -920.349016019042 -0.000018425418 -920.349016164969 -0.000000145927 -920.349016320933 -0.000000155964 -920.349016411112 -0.000000090180 -920.349016420064 -0.000000008952 -920.349016420635 -0.000000000571 -920.349016420675 -0.000000000040 -920.349016420688 -0.000000000013 -920.349016421 16 9.169788473653e+02 -5.076675415965e+03 1.776979840017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.85902168e-01 5.38218790e-01 5.86516480e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016209913 -0.002781082 0.000129948 0.016482806 -0.001770119 -0.000232160 0.002760748 0.021737121 0.004026252 -0.002297678 -0.001615633 -0.007562520 0.003393005 -0.013876121 -0.003950856 -0.001443193 0.004865019 0.000063002 -0.002139664 -0.003803263 -0.000477235 0.001049731 -0.019256807 -0.002458988 -0.000779590 -0.000168609 -0.000106743 0.015382625 -0.001675363 -0.001828549 -0.018698455 0.006123450 0.001706042 0.003484432 -0.022136515 -0.004467822 0.005143839 0.015324379 -0.001909557 -0.017861993 0.009298171 0.004196919 -0.003811719 -0.000947645 0.000361521 -0.006531542 -0.001575713 -0.000300478 0.001583561 0.005982596 0.000970111 -0.003603357 -0.008990307 -0.009465140 0.000944930 -0.012094235 -0.002515899 0.001039307 0.003414716 0.001128058 0.001268283 0.003896962 0.000473921 -0.000343673 0.000333216 -0.001747265 -0.000435105 0.000061667 0.001952356 -0.002997666 0.004919353 0.003208097 -0.002587157 0.004991796 -0.001540086 0.000998744 0.000415121 -0.000833807 0.000970315 0.000120131 0.001026155 -0.003338805 0.004960767 0.001252983 -0.006206836 -0.002581089 -0.000293830 0.000978359 0.004294438 -0.005127636 0.000965661 0.002982659 0.006109531 0.006590777 0.005270892 0.000076938 0.006601391 0.004957380 0.000806165 0.004236748 -0.004038111 0.003206737 -0.000284813 -0.008361768 0.005353316 -0.003170935 0.000052623 0.009477710 0.005393473 0.000717999 0.002566787 0.008568748 -0.000754199 -0.000522882 0.004904607 0.001706120 -0.002751097 0.022136515 0.006440558 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -920.362882766807 -920.362900846396 -0.000018079590 -920.362900606526 0.000000239870 -920.362901009886 -0.000000403360 -920.362901027436 -0.000000017549 -920.362901033279 -0.000000005844 -920.362901033499 -0.000000000220 -920.362901033516 -0.000000000016 -920.362901033494 0.000000000022 -920.362901033 9 9.160430559371e+02 -5.031439158190e+03 1.754921895465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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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 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 C 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|38 H 1S|2S|39 H 1S|2S 1.13234 0.85932 0.94678 0.90832 0.96645 1.15161 1.30884 0.17528 0.32816 0.45539 1.13243 0.85924 0.95191 0.92046 1.07985 0.98291 1.33721 0.34170 0.20250 0.47662 1.13242 0.85924 0.95416 0.91353 0.97407 1.11948 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-0.000013211 -0.000009866 -0.000020109 0.000005077 -0.000003851 -0.000000291 -0.000001125 0.000003089 -0.000000025 -0.000014974 0.000007131 0.000001636 -0.000000718 -0.000000922 -0.000000646 0.000022203 -0.000003707 0.000006589 -0.000043759 -0.000019331 -0.000007919 0.000000975 -0.000017222 0.000005476 -0.000017453 0.000034281 0.000012852 0.000015594 0.000001911 0.000004158 0.000000201 0.000004936 0.000000808 -0.000003588 0.000000949 0.000000426 0.000013627 -0.000033278 0.000009421 -0.000011254 0.000015679 0.000004332 0.000001176 0.000001435 0.000007590 -0.000002037 0.000001039 -0.000000276 0.000001000 0.000002987 0.000000090 -0.000000893 -0.000000230 0.000001561 0.000000186 -0.000000004 -0.000000181 -0.000003988 -0.000001584 -0.000001006 0.000006687 -0.000000302 0.000003691 0.000000251 0.000001448 0.000000034 0.000000171 0.000000580 -0.000000413 0.000003787 -0.000001071 -0.000000583 0.000001567 0.000001171 -0.000000109 0.000000410 -0.000000143 0.000002263 0.000000557 -0.000000913 -0.000001018 0.000000167 0.000000355 0.000001232 -0.000000575 0.000003267 0.000000376 0.000002861 -0.000002556 -0.000002339 0.000003108 -0.000002010 -0.000000656 -0.000000061 -0.000002291 -0.000003767 0.000000664 -0.000001989 -0.000003635 0.000001826 0.000000743 0.000002123 -0.000001588 -0.000002291 0.000001866 248.14679999999987 AuxInfo=1/0/N:16,18,19,9,7,6,8,15,17,10,12,13,11,14,4,5,1,3,2/CRV:8.3,10.3,11.3,12.3,13.3,14.3/rA:39OOOOOCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s1;s2;s3s11;s4s10;s5s11s13;s10s12;s9;s2s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000185442 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.14679999999987 0 1 AuxInfo=1/0/N:16,18,19,9,7,6,8,15,17,10,12,13,11,14,4,5,1,3,2/CRV:8.3,10.3,11.3,12.3,13.3,14.3/rA:39OOOOOCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s1;s2;s3s11;s4s10;s5s11s13;s10s12;s9;s2s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28888.inp" -scrdir="/scratch/" chk=000185442-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 000185442 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000151 0.000042 0.048293 0.017601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.409149e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1440.1112863421 230 536 230 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.14679999999987 AuxInfo=1/0/N:16,18,19,9,7,6,8,15,17,10,12,13,11,14,4,5,1,3,2/CRV:8.3,10.3,11.3,12.3,13.3,14.3/rA:39OOOOOCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s1;s2;s3s11;s4s10;s5s11s13;s10s12;s9;s2s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.621473 0.000000 4.989190 2.386706 0.000000 2.701370 5.017837 5.597539 0.000000 4.795613 3.134921 4.818076 2.777802 0.000000 2.415866 7.884874 6.810468 4.826335 7.189337 0.000000 3.813905 8.968705 7.570172 6.346089 8.605927 1.546170 0.000000 1.474711 6.453125 5.281639 4.172567 6.138270 1.529874 2.550933 0.000000 4.989670 10.386075 9.088215 7.277381 9.746202 2.574184 1.545926 3.933556 0.000000 1.400207 4.222028 3.757534 2.434530 3.730406 3.730074 4.994801 2.457634 6.289964 0.000000 4.204439 1.436134 2.319269 3.718835 2.502043 6.507374 7.658502 5.117685 9.036738 2.807664 0.000000 3.712236 2.328290 1.425826 4.184336 3.764347 5.754996 6.716293 4.260629 8.177400 2.396450 1.404637 0.000000 2.390489 3.807657 4.196020 1.404133 2.408638 4.795421 6.197545 3.741813 7.362567 1.428491 2.425133 2.784433 0.000000 3.722738 2.565086 3.650203 2.464373 1.398179 6.136270 7.469271 4.943737 8.710000 2.487745 1.407501 2.445844 1.433399 0.000000 2.488537 3.662204 2.515118 3.747215 4.293039 4.374306 5.327153 2.869580 6.783483 1.424769 2.466498 1.394251 2.485048 2.898227 0.000000 6.342403 11.522877 10.008697 8.748819 11.134405 3.954389 2.574256 5.125183 1.543784 7.564576 10.227491 9.246563 8.731363 10.030952 7.867450 0.000000 5.988686 1.484733 1.481297 5.985132 4.506653 8.021762 8.898468 6.511819 10.392123 4.636508 2.291268 2.291635 4.649658 3.673616 3.651355 11.378906 0.000000 3.633815 5.603545 6.420522 1.478464 3.046556 5.556652 7.081422 5.060719 7.889615 3.468419 4.458329 5.067818 2.435806 3.155923 4.725220 9.387414 6.730300 0.000000 6.078778 2.980763 5.109026 4.144212 1.476662 8.478074 9.850238 7.349818 11.038904 4.911921 2.982258 4.366641 3.708245 2.458731 5.206171 12.394127 4.374726 4.460611 0.000000 2.630318 8.124469 7.225223 4.737520 7.186176 1.106914 2.188049 2.159295 2.817536 3.970829 6.740845 6.112161 4.867418 6.240869 4.776637 4.257302 8.398029 5.179423 8.563476 0.000000 2.623266 8.117905 7.228616 4.643476 7.152435 1.106624 2.188995 2.157641 2.818178 3.948677 6.708722 6.088724 4.826813 6.201582 4.761661 4.256055 8.334785 5.486608 8.404175 1.777480 0.000000 4.127076 8.946627 7.412358 6.683804 8.808864 2.186505 1.110298 2.786582 2.177948 5.160516 7.683305 6.659833 6.421961 7.615170 5.311430 2.796309 8.742705 7.599395 9.951455 3.104127 2.545778 0.000000 4.131206 8.952102 7.408804 6.748850 8.835613 2.186908 1.110399 2.787892 2.178351 5.177070 7.710885 6.680928 6.451972 7.646616 5.324590 2.799746 8.802679 7.379949 10.085691 2.544792 3.105010 1.777724 0.000000 2.124666 6.383480 5.012416 4.715535 6.403749 2.188516 2.821179 1.111018 4.258809 2.758942 5.147196 4.161597 4.098120 5.155851 2.821286 5.286793 6.341703 5.420090 7.612013 2.520400 3.091838 3.156960 2.599970 0.000000 2.122927 6.380400 5.020445 4.627519 6.372837 2.188516 2.817694 1.110749 4.255695 2.733719 5.110453 4.131325 4.056769 5.114727 2.800387 5.280602 6.260364 5.726222 7.436872 3.093149 2.521906 2.594798 3.153082 1.804427 0.000000 5.094457 10.570954 9.412573 7.159419 9.723761 2.795656 2.177712 4.217789 1.108826 6.425528 9.188835 8.421683 7.386671 8.761098 7.044464 2.181893 10.643078 7.841551 10.987974 3.134304 2.584075 2.531577 3.091961 4.786951 4.438219 0.000000 5.100948 10.578002 9.411277 7.224097 9.751546 2.798751 2.177962 4.220774 1.108854 6.441656 9.214473 8.440385 7.416136 8.791604 7.056383 2.182548 10.694112 7.633823 11.112905 2.586589 3.138787 3.091828 2.530203 4.441617 4.786889 1.774413 0.000000 2.800040 4.487640 2.802934 4.644348 5.383348 4.100512 4.767519 2.583601 6.289655 2.214421 3.447676 2.165018 3.487620 3.988282 1.090553 7.219338 4.168554 5.613681 6.269898 4.626911 4.630060 4.653585 4.650388 2.330698 2.339194 6.651872 6.650977 0.000000 7.186699 12.504126 11.060845 9.460103 11.948788 4.771206 3.537315 6.064380 2.202804 8.466459 11.181296 10.251814 9.563719 10.903407 8.864056 1.105413 12.414482 10.030198 13.235562 4.944134 4.943291 3.812902 3.815213 6.273203 6.267842 2.529360 2.529299 8.262859 0.000000 6.569778 11.544455 9.930933 9.026421 11.325288 4.278546 2.841720 5.284272 2.198076 7.711350 10.284020 9.245349 8.925947 10.175306 7.896440 1.106448 11.297818 9.811863 12.508685 4.821000 4.477576 2.610085 3.164787 5.512978 5.204723 2.547093 3.108669 7.185962 1.786891 0.000000 6.575238 11.550699 9.928911 9.079044 11.349859 4.281030 2.841600 5.286596 2.198724 7.725032 10.306986 9.262079 8.950972 10.202058 7.906770 1.106485 11.345594 9.646659 12.619731 4.482806 4.822043 3.158840 2.613586 5.213462 5.506579 3.108686 2.549721 7.184386 1.786976 1.786223 0.000000 6.846937 2.114359 2.114820 6.864718 5.230851 8.832124 9.651819 7.313537 11.160918 5.510362 3.161819 3.158742 5.530376 4.511695 4.477740 12.098744 1.099256 7.468501 5.011743 9.157129 9.228797 9.524780 9.455019 7.013468 7.111636 11.485064 11.429034 4.895012 13.148634 12.038461 11.983908 0.000000 6.387293 2.124007 2.119659 6.354060 4.889946 8.368244 9.213205 6.877697 10.699390 5.069245 2.839865 2.844683 5.076110 4.118433 4.105254 11.660715 1.109068 7.255106 4.565917 8.854691 8.574634 8.940382 9.209029 6.838201 6.469511 10.869419 11.092747 4.574233 12.695550 11.486198 11.698485 1.845150 0.000000 4.461469 5.175868 6.368147 2.134313 2.413176 6.543761 8.053669 5.897591 8.932299 3.993090 4.245022 5.111985 2.748344 2.936136 5.067020 10.413283 6.450838 1.104403 3.721945 6.197383 6.509772 8.532736 8.296109 6.171156 6.497068 8.909569 8.687878 6.046848 11.086232 10.817030 10.634978 7.112164 7.001979 0.000000 4.193581 6.601616 7.437632 2.061949 3.848152 5.815629 7.348495 5.578930 7.970389 4.285869 5.453926 6.057601 3.322866 4.105425 5.628498 9.502701 7.741369 1.100812 5.156739 5.378664 5.588608 7.903519 7.755754 6.059937 6.257260 7.806146 7.661443 6.470573 10.045271 9.962430 9.850090 8.514253 8.199484 1.809274 0.000000 3.415064 5.843608 6.387338 2.133837 3.718757 5.156043 6.620406 4.705095 7.421877 3.405054 4.679852 5.080706 2.729768 3.567774 4.601852 8.885333 6.863923 1.107058 5.174663 4.628153 5.279236 7.249477 6.789301 4.888176 5.524342 7.508444 7.070266 5.373607 9.531928 9.391649 9.043875 7.521673 7.509564 1.815829 1.806776 0.000000 6.530756 2.392265 4.730171 4.875703 2.139893 8.942898 10.251189 7.708998 11.516205 5.256936 2.875751 4.252696 4.207229 2.808688 5.301507 12.820103 3.799575 5.118876 1.102750 9.026862 8.986068 10.344903 10.379717 7.827845 7.786857 11.556024 11.590343 6.317781 13.706748 12.930796 12.961927 4.245660 4.101194 4.334787 5.929834 5.667623 0.000000 6.789213 4.021884 6.192959 4.551846 2.053371 9.160467 10.590155 8.137177 11.698804 5.732051 4.034272 5.419343 4.415168 3.327461 6.179540 13.103397 5.435135 4.624847 1.100146 9.167463 9.026902 10.746320 10.863948 8.439193 8.291494 11.599843 11.712406 7.259089 13.896727 13.262331 13.362177 6.004706 5.619207 3.755714 5.155325 5.429712 1.811577 0.000000 6.135429 3.112610 5.051828 4.363436 2.131115 8.476375 9.802811 7.336411 11.003584 4.976010 3.096342 4.356298 3.892105 2.739160 5.192116 12.325746 4.288694 4.983937 1.105792 8.694066 8.315387 9.788594 10.111658 7.698120 7.268118 10.886141 11.180266 6.211046 13.176479 12.348278 12.610412 5.052934 4.212885 4.417388 5.611814 5.763860 1.805381 1.807441 0.000000 C14H20O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.14679999999987 AuxInfo=1/0/N:16,18,19,9,7,6,8,15,17,10,12,13,11,14,4,5,1,3,2/CRV:8.3,10.3,11.3,12.3,13.3,14.3/rA:39OOOOOCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s1;s2;s3s11;s4s10;s5s11s13;s10s12;s9;s2s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6548607 0.1500180 0.1241602 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= 11935 NPrTT= 60490 LenC2= 9872 LenP2D= 30970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.84D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 217 218 219 219 219 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -920.086515996085 -920.161334605820 -0.074818609734 -920.336674368607 -0.175339762787 -920.352919317835 -0.016244949228 -920.361760735734 -0.008841417899 -920.362773769259 -0.001013033525 -920.362881933599 -0.000108164340 -920.362885733327 -0.000003799729 -920.362936740021 -0.000051006694 -920.362936953333 -0.000000213312 -920.362937019553 -0.000000066220 -920.362937134354 -0.000000114801 -920.362937138713 -0.000000004360 -920.362937139100 -0.000000000387 -920.362937139128 -0.000000000028 -920.362937139121 0.000000000007 -920.362937139 16 9.160427543113e+02 -5.031438130128e+03 1.754921152335e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037541. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 3.42D+02 1.07D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.71D+02 2.93D+00. 117 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 9.51D-01 1.06D-01. 117 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 5.25D-04 1.69D-03. 69 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 4.59D-08 1.91D-05. 6 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 4.32D-12 2.02D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 2.02D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 545 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.801 7.317 187.752 4.174 -0.245 106.510 360.440 13.239 352.350 2.938 -7.821 175.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2632.300S 2017-10-10T17:44:56.000+02:00 -18.80781 -18.80644 -18.79116 -18.78329 -18.76247 -10.01514 -9.97082 -9.96654 -9.96363 -9.96060 -9.95056 -9.94895 -9.94262 -9.92384 -9.90828 -9.89414 -9.89295 -9.89135 -9.88131 -1.02382 -0.96987 -0.96229 -0.93785 -0.93251 -0.78046 -0.72941 -0.69588 -0.69069 -0.67136 -0.64032 -0.62428 -0.61581 -0.58810 -0.55744 -0.54883 -0.53200 -0.51805 -0.48157 -0.47759 -0.46691 -0.45598 -0.44239 -0.43665 -0.42057 -0.41356 -0.40667 -0.40245 -0.39833 -0.38497 -0.37829 -0.37218 -0.36931 -0.36052 -0.35516 -0.34531 -0.33823 -0.32587 -0.32421 -0.31046 -0.30458 -0.29537 -0.29308 -0.29066 -0.28704 -0.27977 -0.27777 -0.27256 -0.25854 -0.22404 -0.21074 -0.18676 -0.16547 -0.02706 -0.01640 0.01286 0.03326 0.05430 0.06433 0.07016 0.07556 0.08463 0.08729 0.10174 0.10339 0.11135 0.11780 0.13003 0.13578 0.14147 0.14514 0.15236 0.16003 0.16582 0.17300 0.17445 0.17717 0.17924 0.18115 0.18259 0.18402 0.18861 0.19406 0.19990 0.20276 0.20679 0.21972 0.22113 0.23211 0.23770 0.23972 0.24165 0.24268 0.24821 0.25446 0.26787 0.27451 0.27579 0.27977 0.28488 0.29468 0.29679 0.30021 0.30123 0.31138 0.31608 0.32294 0.32936 0.33839 0.34408 0.34998 0.36120 0.37375 0.38071 0.38665 0.39677 0.40739 0.41577 0.42270 0.42740 0.43867 0.44264 0.45905 0.46776 0.47606 0.49027 0.50657 0.50956 0.51340 0.52239 0.54741 0.56740 0.58072 0.58696 0.60764 0.63176 0.65487 0.70527 0.72894 0.74112 0.74661 0.77291 0.78111 0.79952 0.81559 0.82958 0.83694 0.84987 0.85264 0.86842 0.89278 0.90176 0.91364 0.91569 0.95402 0.95530 0.96620 0.96811 0.98945 0.99537 1.00794 1.01385 1.05422 1.06080 1.06870 1.07612 1.07949 1.09289 1.10401 1.11662 1.12471 1.13348 1.13502 1.14322 1.14629 1.16733 1.17609 1.17812 1.19502 1.20214 1.20782 1.21938 1.26101 1.27651 1.32243 1.37227 1.48094 1.69199 1.74736 1.78033 1.80060 1.84867 22.26066 22.46299 22.48989 22.51780 22.53882 22.55409 22.56203 22.58438 22.61880 22.66089 22.66292 22.67845 22.71222 22.79344 41.51185 41.54403 41.56681 41.58028 41.59520 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.232540 -0.284770 -0.267445 -0.258940 -0.274213 -0.400088 -0.339299 -0.296942 -0.351492 0.293436 0.071419 0.237943 0.000394 0.151212 -0.488965 -0.693744 -0.199377 -0.519731 -0.513583 0.210323 0.216043 0.185661 0.185002 0.200445 0.202779 0.198556 0.197372 0.274507 0.218168 0.209839 0.209506 0.239866 0.223638 0.247069 0.227008 0.214723 0.251797 0.233051 0.221374 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 C C C C C C C C C C C C C C -0.232540 -0.284770 -0.267445 -0.258940 -0.274213 0.026277 0.031364 0.106282 0.044436 0.293436 0.071419 0.237943 0.000394 0.151212 -0.214458 -0.056231 0.264127 0.169068 0.192639 0.00000 -2.00061163e-01 -6.42007404e-01 6.74322807e-02 2.37800933e+02 7.31675087e+00 1.87752453e+02 4.17400212e+00 -2.44727772e-01 1.06510403e+02 -0.0007 -0.0003 0.0003 4.2271 6.3963 9.9039 25.0071 41.0105 43.2415 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4916 40.9826 43.2387 57.6692 65.9992 76.1346 88.8837 122.9198 131.4004 142.0710 142.8395 149.4056 160.8427 173.1302 191.3674 199.7143 219.5738 230.3910 239.7919 285.7891 306.2468 309.3298 343.9564 382.4825 416.3649 423.4819 482.5398 505.3670 573.0497 588.5461 639.5730 655.8414 693.1069 732.1823 740.7945 762.1866 776.2853 816.7699 837.5953 842.7905 861.4525 888.9620 906.7368 933.2934 966.1855 970.6943 994.4025 1011.9167 1020.9073 1071.3275 1075.3905 1082.1816 1090.2057 1107.1490 1113.1523 1126.3584 1143.0814 1145.5922 1153.0358 1158.9282 1182.9194 1191.9193 1202.8113 1253.0773 1262.8847 1284.9252 1294.0129 1311.1607 1319.7450 1354.8335 1361.8982 1366.5376 1391.8153 1398.1207 1405.9406 1431.3154 1450.7524 1454.1793 1458.5293 1460.1153 1468.1845 1469.3283 1470.9543 1476.5850 1477.0531 1478.0622 1479.2296 1485.5017 1491.8984 1602.0492 1632.2253 2939.6640 2955.4241 2970.2227 2971.7974 2973.3011 2974.1688 2985.0769 2995.6176 2996.6776 2997.5870 3026.3946 3062.3982 3069.9954 3070.8293 3073.0533 3088.5384 3118.5716 3123.1044 3130.3288 3199.3198 4.0224 2.9395 3.5946 1.5620 2.6345 3.4076 3.5696 2.1944 2.0208 2.7347 2.4456 2.4758 1.3645 2.3226 4.0544 2.3864 6.1850 1.1256 4.6400 3.8031 5.4935 6.7804 5.0315 8.4865 3.8720 4.0356 6.1514 6.8966 5.1590 4.9050 7.4961 8.1162 8.7547 1.0722 6.0719 2.7671 1.1939 2.2424 5.6479 6.3818 1.1880 2.3408 5.5090 6.4482 6.7762 1.1462 6.6653 5.5754 4.0997 2.4137 2.6172 1.5441 6.2619 1.2676 1.2492 2.5281 1.1201 1.4294 1.3761 1.5062 1.8920 3.8565 1.4601 1.2880 1.2398 1.0558 1.1205 4.4355 1.4933 1.5802 1.3334 2.1043 1.2254 2.6241 2.3024 1.3867 1.7745 1.8552 1.0992 1.1472 1.0679 1.0891 1.0548 1.0554 1.0755 1.0443 1.1851 1.1054 1.1064 8.7155 10.1829 1.0548 1.0587 1.0315 1.0563 1.0395 1.0648 1.0318 1.0811 1.0925 1.0900 1.1033 1.1043 1.1028 1.1013 1.0992 1.1022 1.1025 1.1046 1.1039 1.0919 0.0014 0.0029 0.0040 0.0031 0.0068 0.0116 0.0166 0.0195 0.0206 0.0325 0.0294 0.0326 0.0208 0.0410 0.0875 0.0561 0.1757 0.0352 0.1572 0.1830 0.3036 0.3822 0.3507 0.7315 0.3955 0.4264 0.8439 1.0378 0.9982 1.0010 1.8066 2.0568 2.4779 0.3387 1.9632 0.9471 0.4239 0.8814 2.3346 2.6708 0.5194 1.0899 2.6686 3.3092 3.7270 0.6363 3.8832 3.3637 2.5175 1.6322 1.7833 1.0654 4.3850 0.9154 0.9120 1.8897 0.8623 1.1053 1.0779 1.1919 1.5598 3.2280 1.2446 1.1916 1.1650 1.0270 1.1055 4.4927 1.5324 1.7090 1.4572 2.3153 1.3986 3.0221 2.6814 1.6738 2.2005 2.3114 1.3777 1.4410 1.3562 1.3854 1.3447 1.3558 1.3825 1.3442 1.5279 1.4372 1.4509 13.1794 15.9838 5.3704 5.4482 5.3618 5.4965 5.4144 5.5492 5.4170 5.7159 5.7805 5.7704 5.9538 6.1020 6.1238 6.1189 6.1160 6.1947 6.3176 6.3477 6.3731 6.5846 1.2162 2.6167 1.7430 0.7041 5.8755 0.9370 6.2307 0.2793 5.1716 2.2745 1.4872 1.4770 0.4789 1.9472 4.4796 1.8162 5.4549 0.0153 9.6987 2.5177 4.7156 3.8542 5.3859 1.1606 1.3675 3.1095 1.5640 2.9337 5.9809 4.9049 2.9566 1.3867 0.5521 11.3580 4.3973 8.9972 1.2543 48.4276 13.0819 32.4005 0.1277 19.7314 5.6610 22.1149 17.0676 1.0816 299.6216 14.1640 19.0186 23.2989 17.7190 12.0799 373.8692 15.6667 7.3507 14.6184 3.3929 0.5761 6.0417 42.6899 117.4318 46.2156 1.2827 4.0088 0.0970 0.0580 0.9805 5.2623 2.2524 16.2732 2.6252 55.6719 14.9984 87.1656 13.4586 54.6497 96.4450 229.9647 8.5834 12.5720 0.4172 6.5291 28.0294 12.0098 1.5540 11.7081 15.3102 12.9652 8.8646 36.9461 98.1485 31.9328 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