Gaussian 09 GINC-KIMIK2131 CBGUSER 000062445 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:9,11,12,8,4,7,5,6,3,10,2,1/E:(2,3)/CRV:10.3,11.1/rA:32OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s3;s4;s1s2s7;s6;s6;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-994.inp" -scrdir="/scratch/" chk=000062445.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000062445 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 16 16 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 5 10 10 4 5 8 13 9 14 15 16 17 7 11 12 18 10 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.4313 1.3661 1.2233 1.5409 1.5346 1.533 1.0978 1.5219 1.0973 1.0968 1.0953 1.0974 1.5367 1.5306 1.5299 1.0967 1.5138 1.0969 1.097 1.0952 1.0952 1.0954 1.0938 1.0945 1.0948 1.0948 1.0955 1.095 1.0947 1.0951 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 8 3 3 3 9 9 14 1 1 1 3 3 16 7 7 7 11 11 12 6 6 6 10 10 19 3 3 3 21 21 22 4 4 4 24 24 25 1 1 2 6 6 6 27 27 28 6 6 6 30 30 31 1 3 3 3 3 3 3 4 4 4 4 4 4 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 11 11 11 11 11 11 12 12 12 12 12 12 10 5 8 13 8 13 13 9 14 15 14 15 15 3 16 17 16 17 17 11 12 18 12 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 7 7 27 28 29 28 29 29 30 31 32 31 32 32 115.5058 113.3317 109.2458 108.1735 110.3065 107.7156 107.8956 113.5418 108.9441 110.3249 108.2248 108.959 106.5926 110.8352 109.6754 108.5499 110.8526 109.056 107.7885 111.4504 110.0237 108.1485 109.7573 108.7027 108.692 113.1435 110.8653 110.2417 109.3192 107.2763 105.6653 111.7466 110.7798 110.6252 108.1171 107.8048 107.6118 111.6084 111.1317 109.9535 108.6467 107.356 108.002 125.8314 108.9866 125.1616 112.2696 110.2443 110.81 107.3733 108.3104 107.6584 112.3079 111.0283 110.1728 108.3497 107.2631 107.5278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 5 5 5 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 14 14 14 15 15 15 11 11 11 12 12 12 18 18 18 7 7 7 12 12 12 18 18 18 7 7 7 11 11 11 18 18 18 6 6 19 19 20 20 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 3 16 17 2 7 9 14 15 9 14 15 9 14 15 1 16 17 1 16 17 1 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 10 19 20 10 19 20 10 19 20 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 2 1 2 1 2 -179.9969 -57.2747 60.2553 -0.0067 -178.4266 59.5875 -179.7342 -63.0482 -176.983 -56.3047 60.3813 -59.7782 60.9001 177.5861 63.5207 -58.516 -177.0348 -59.3246 178.6387 60.1199 -176.8515 61.1118 -57.407 -60.1525 179.2209 59.9722 65.0516 -55.575 -174.8237 -177.5327 61.8407 -57.408 -68.2865 53.1656 172.6911 170.6308 -67.9171 51.6084 55.0996 176.5517 -63.9228 -58.2603 178.5125 61.862 63.7284 -59.4988 -176.1492 -177.6896 59.0832 -57.5672 66.6573 -173.6769 -54.5958 -55.4853 64.1805 -176.7383 -174.2429 -54.5771 64.504 -67.5926 53.8935 172.9046 55.3958 176.8819 -64.1071 174.16 -64.3539 54.6572 -93.7204 87.8466 30.3564 -148.0766 144.4783 -33.9548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6014 LenP2D= 20112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00146 0.00269 0.00309 0.00335 0.00354 0.00403 0.00464 0.00518 0.02169 0.03293 0.03337 0.03484 0.04129 0.04290 0.04760 0.04822 0.04865 0.04953 0.05072 0.05212 0.05280 0.05477 0.05481 0.05499 0.05508 0.05546 0.05557 0.05568 0.05593 0.05679 0.08656 0.09095 0.11238 0.12432 0.12863 0.13688 0.15684 0.15869 0.15976 0.15991 0.16000 0.16001 0.16004 0.16009 0.16021 0.16042 0.16059 0.16144 0.17050 0.17398 0.17622 0.17859 0.21926 0.22257 0.23517 0.23774 0.24927 0.25858 0.28529 0.29086 0.29203 0.29409 0.29492 0.29616 0.30566 0.31312 0.33633 0.33791 0.33994 0.34004 0.34023 0.34046 0.34081 0.34145 0.34175 0.34192 0.34211 0.34226 0.34233 0.34247 0.34262 0.34276 0.34287 0.34341 0.34421 0.34936 0.38083 0.50161 0.86849 RFO step: Lambda=-1.44175467D-08. 1 2 0.00086939 0.00000039 0.00000021 0.00000000 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 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 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 2.82625 2.64457 2.37116 2.93565 2.90361 2.92370 2.10246 2.91868 2.09450 2.09242 2.08704 2.09021 2.95990 2.92180 2.92333 2.09783 2.86844 2.08546 2.08883 2.08692 2.09033 2.08878 2.08964 2.09164 2.08884 2.08701 2.08969 2.08932 2.09058 2.08928 2.08910 2.02972 1.96451 1.94123 1.88078 1.94143 1.83914 1.89143 1.99954 1.88297 1.89612 1.90286 1.91655 1.86057 1.88075 1.89207 1.88450 1.96788 1.94977 1.88644 1.95740 1.95123 1.83548 1.94661 1.88438 1.88248 1.97457 1.90833 1.89678 1.90190 1.87910 1.90189 1.92845 1.94471 1.93232 1.88321 1.88919 1.88406 1.95504 1.94059 1.93453 1.88005 1.87072 1.87950 2.13907 1.94051 2.20346 1.94151 1.92594 1.94243 1.89039 1.87482 1.88665 1.94074 1.94571 1.92743 1.87862 1.87978 1.88917 -3.01825 -0.88346 1.15626 -0.00907 3.11510 1.08734 -3.07332 -1.06276 -3.00376 -0.88124 1.12932 -0.93298 1.18955 -3.08308 1.09236 -0.99497 -3.12358 -1.09962 3.09624 0.96763 3.13756 1.05023 -1.07838 -1.09653 3.09329 0.99625 1.10834 -0.98503 -3.08206 3.12227 1.02890 -1.06813 -1.14063 0.96399 3.05402 3.03096 -1.14762 0.94242 0.99846 3.10307 -1.09008 -1.13875 3.02139 0.94730 1.06259 -1.06045 -3.13455 3.10081 0.97777 -1.09633 1.09543 -3.08912 -0.99458 -1.10842 0.99022 3.08476 3.10955 -1.07500 1.01954 -1.17177 0.92476 3.02562 1.03546 3.13199 -1.05033 3.10182 -1.08484 1.01602 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0.00003 -0.00005 0.00004 0.00001 0.00000 -0.00003 0.00002 -0.00004 0.00005 -0.00003 0.00003 -0.00002 -0.00001 -0.00003 -0.00136 -0.00144 -0.00144 -0.00005 -0.00001 -0.00006 -0.00006 -0.00004 -0.00010 -0.00010 -0.00008 -0.00012 -0.00013 -0.00010 -0.00027 -0.00012 -0.00018 -0.00023 -0.00008 -0.00015 -0.00022 -0.00008 -0.00014 0.00033 0.00031 0.00034 0.00030 0.00028 0.00031 0.00033 0.00032 0.00034 0.00040 0.00042 0.00042 0.00041 0.00042 0.00043 0.00039 0.00041 0.00041 0.00038 0.00033 0.00038 0.00040 0.00036 0.00040 0.00038 0.00034 0.00038 -0.00017 -0.00016 -0.00021 -0.00015 -0.00015 -0.00020 -0.00018 -0.00017 -0.00022 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00004 0.00003 0.00000 0.00114 0.00118 0.00113 0.00116 0.00110 0.00113 0.00006 -0.00004 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00000 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 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-0.00015 -0.00016 -0.00016 -0.00016 -0.00016 -0.00016 -0.00016 0.00024 0.00020 0.00025 0.00021 0.00026 0.00022 0.00019 -0.00011 -0.00004 0.00001 -0.00005 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00006 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00007 0.00005 -0.00004 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00004 0.00002 0.00001 -0.00006 -0.00008 -0.00008 0.00010 0.00005 0.00005 -0.00004 0.00000 -0.00001 0.00005 0.00000 0.00001 0.00001 -0.00003 0.00005 0.00004 -0.00006 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00009 0.00002 -0.00011 0.00005 0.00001 0.00001 -0.00004 0.00000 -0.00003 0.00003 -0.00002 0.00003 -0.00002 0.00000 -0.00003 -0.00051 -0.00048 -0.00050 -0.00033 -0.00033 0.00029 0.00025 0.00026 0.00032 0.00027 0.00029 0.00025 0.00020 0.00022 0.00009 0.00016 -0.00002 0.00009 0.00017 -0.00002 0.00012 0.00020 0.00002 0.00037 0.00038 0.00040 0.00042 0.00042 0.00044 0.00042 0.00042 0.00044 0.00078 0.00080 0.00080 0.00080 0.00081 0.00082 0.00080 0.00082 0.00083 -0.00008 -0.00012 -0.00012 -0.00005 -0.00009 -0.00009 -0.00005 -0.00008 -0.00009 -0.00023 -0.00025 -0.00027 -0.00024 -0.00025 -0.00028 -0.00028 -0.00029 -0.00032 -0.00013 -0.00014 -0.00017 -0.00015 -0.00016 -0.00019 -0.00012 -0.00013 -0.00016 0.00138 0.00138 0.00138 0.00138 0.00135 0.00135 2.82645 2.64446 2.37112 2.93566 2.90356 2.92373 2.10244 2.91868 2.09450 2.09241 2.08703 2.09019 2.95992 2.92178 2.92331 2.09782 2.86849 2.08547 2.08883 2.08691 2.09034 2.08879 2.08964 2.09163 2.08885 2.08700 2.08970 2.08932 2.09057 2.08928 2.08912 2.02965 1.96456 1.94120 1.88079 1.94144 1.83916 1.89138 1.99955 1.88298 1.89613 1.90282 1.91656 1.86057 1.88069 1.89199 1.88442 1.96798 1.94983 1.88650 1.95735 1.95123 1.83547 1.94666 1.88437 1.88249 1.97458 1.90830 1.89683 1.90194 1.87904 1.90189 1.92846 1.94471 1.93233 1.88319 1.88920 1.88404 1.95505 1.94059 1.93452 1.88006 1.87071 1.87951 2.13915 1.94053 2.20336 1.94155 1.92596 1.94244 1.89035 1.87482 1.88662 1.94078 1.94569 1.92746 1.87861 1.87977 1.88914 -3.01877 -0.88394 1.15576 -0.00940 3.11477 1.08763 -3.07307 -1.06250 -3.00345 -0.88096 1.12961 -0.93273 1.18975 -3.08286 1.09244 -0.99480 -3.12359 -1.09953 3.09641 0.96762 3.13768 1.05043 -1.07836 -1.09616 3.09367 0.99665 1.10875 -0.98461 -3.08162 3.12269 1.02933 -1.06769 -1.13984 0.96478 3.05483 3.03175 -1.14681 0.94324 0.99926 3.10389 -1.08925 -1.13883 3.02127 0.94718 1.06254 -1.06054 -3.13464 3.10077 0.97769 -1.09641 1.09520 -3.08937 -0.99485 -1.10865 0.98997 3.08448 3.10927 -1.07529 1.01922 -1.17190 0.92462 3.02545 1.03531 3.13183 -1.05052 3.10170 -1.08497 1.01586 -1.76083 1.36256 0.36582 -2.79397 2.42615 -0.73364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.003540 0.000869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.590322e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 5 10 10 4 5 8 13 9 14 15 16 17 7 11 12 18 10 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.4956 1.3994 1.2548 1.5535 1.5365 1.5472 1.1126 1.5445 1.1084 1.1073 1.1044 1.1061 1.5663 1.5462 1.547 1.1101 1.5179 1.1036 1.1054 1.1043 1.1062 1.1053 1.1058 1.1069 1.1054 1.1044 1.1058 1.1056 1.1063 1.1056 1.1055 -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 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 5 4 4 4 5 5 8 3 3 3 9 9 14 1 1 1 3 3 16 7 7 7 11 11 12 6 6 6 10 10 19 3 3 3 21 21 22 4 4 4 24 24 25 1 1 2 6 6 6 27 27 28 6 6 6 30 30 31 1 3 3 3 3 3 3 4 4 4 4 4 4 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 11 11 11 11 11 11 12 12 12 12 12 12 10 5 8 13 8 13 13 9 14 15 14 15 15 3 16 17 16 17 17 11 12 18 12 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 7 7 27 28 29 28 29 29 30 31 32 31 32 32 116.2945 112.558 111.2245 107.761 111.2358 105.3751 108.3707 114.5652 107.8861 108.6399 109.026 109.81 106.6026 107.7593 108.4075 107.9736 112.7512 111.7138 108.0853 112.1505 111.7972 105.1654 111.5324 107.9669 107.8584 113.1343 109.3394 108.6777 108.9708 107.6646 108.9705 110.4918 111.4235 110.714 107.8999 108.2426 107.9485 112.0153 111.1875 110.8404 107.7192 107.1846 107.6875 122.5594 111.1829 126.2492 111.2401 110.3485 111.2931 108.3115 107.4194 108.0972 111.1965 111.4811 110.4336 107.6372 107.7032 108.2414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 5 5 5 5 5 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 14 14 14 15 15 15 11 11 11 12 12 12 18 18 18 7 7 7 12 12 12 18 18 18 7 7 7 11 11 11 18 18 18 6 6 19 19 20 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 5 5 5 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 3 16 17 2 7 9 14 15 9 14 15 9 14 15 1 16 17 1 16 17 1 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 10 19 20 10 19 20 10 19 20 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 2 1 2 1 -172.9331 -50.6184 66.2487 -0.5196 178.4823 62.2999 -176.0884 -60.8919 -172.103 -50.4913 64.7052 -53.4556 68.1561 -176.6474 62.5875 -57.0073 -178.9677 -63.0036 177.4017 55.4412 179.7687 60.1739 -61.7865 -62.8266 177.2325 57.0811 63.503 -56.4379 -176.5892 178.8929 58.9519 -61.1994 -65.353 55.2323 174.9826 173.6609 -65.7537 53.9966 57.2075 177.7928 -62.4569 -65.2456 173.1129 54.276 60.882 -60.7595 -179.5964 177.6635 56.0221 -62.8148 62.7637 -176.9934 -56.9851 -63.5076 56.7353 176.7436 178.1641 -61.593 58.4153 -67.1372 52.9849 173.3555 59.3277 179.4499 -60.1796 177.721 -62.1569 58.2137 -100.9671 77.9898 20.8813 -160.1618 138.9309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:9,11,12,8,4,7,5,6,3,10,2,1/E:(2,3)/CRV:10.3,11.1/rA:32OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s3;s4;s1s2s7;s6;s6;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306383 0.000000 2.442490 4.231635 0.000000 3.024332 4.975176 1.540866 0.000000 1.431260 2.715179 1.534553 2.569453 0.000000 3.235330 3.294802 5.506081 5.451764 4.511171 0.000000 2.345981 2.433309 4.773368 5.117980 3.679667 1.536674 0.000000 2.920268 4.895351 1.532990 2.506302 2.517482 5.927269 4.978268 0.000000 3.681201 5.123126 2.561983 1.521901 3.088694 5.665359 5.612742 3.888245 0.000000 1.366130 1.223299 3.700655 4.289175 2.366161 2.545898 1.513815 4.188414 4.674133 0.000000 3.994046 3.217937 6.190363 6.173327 4.996404 1.530630 2.534657 6.875056 6.049666 3.020661 0.000000 3.119701 3.955426 4.917493 4.471745 4.265285 1.529886 2.512346 5.448318 4.613398 3.046999 2.503304 0.000000 3.365985 4.795949 1.097816 2.152828 2.141334 6.457781 5.709541 2.142321 2.788438 4.494548 6.998050 5.891879 0.000000 4.001102 6.023139 2.162440 1.097298 3.501684 6.422651 6.078890 2.697548 2.136539 5.314696 7.219601 5.367740 2.475386 0.000000 2.749144 4.868552 2.179763 1.096828 2.851057 4.715716 4.506340 2.751770 2.145664 3.977165 5.611555 3.633209 3.068615 1.759113 0.000000 2.074599 2.656494 2.179746 2.821647 1.095345 4.591591 4.027767 3.477280 2.754109 2.629273 4.766444 4.299244 2.491585 3.817422 3.209546 0.000000 2.062087 2.682481 2.158433 3.503523 1.097418 5.080576 4.004688 2.745364 4.065367 2.634439 5.498359 5.100069 2.441320 4.306389 3.848136 1.771601 0.000000 4.133838 4.227949 6.401770 6.305406 5.484590 1.096750 2.148054 6.654124 6.609010 3.469863 2.149948 2.149159 7.398807 7.211367 5.468781 5.650580 6.013611 0.000000 2.412548 3.239065 4.629115 4.955486 3.815856 2.182961 1.096914 4.521924 5.716034 2.143259 3.490733 2.762170 5.641640 5.794364 4.241835 4.403568 4.148020 2.487434 0.000000 3.191521 2.613792 5.604871 6.112554 4.402564 2.175157 1.097021 5.722144 6.604801 2.116949 2.799342 3.468682 6.476824 7.072562 5.556200 4.744511 4.496532 2.468360 1.748290 0.000000 2.656578 4.807032 2.189424 2.768436 2.824604 5.287402 4.364698 1.095189 4.212454 3.888870 6.409113 4.821214 3.070878 3.050349 2.560407 3.828397 3.178381 5.892468 3.735006 5.134807 0.000000 3.228439 4.835523 2.177338 3.470721 2.734248 6.309791 5.154739 1.095196 4.721593 4.292324 7.195258 6.072768 2.496551 3.709882 3.763745 3.745335 2.505888 7.028184 4.729236 5.722755 1.773372 0.000000 3.946427 5.966008 2.175523 2.750222 3.474230 6.852478 5.987776 1.095370 4.162016 5.251490 7.840242 6.225809 2.465547 2.481415 3.102778 4.322741 3.725256 7.543981 5.463867 6.763384 1.770004 1.767833 0.000000 3.268611 4.362321 2.901554 2.176821 2.852075 4.881867 4.951312 4.293420 1.093775 4.006875 5.086488 3.928291 3.265283 3.058611 2.471078 2.264480 3.859744 5.875802 5.235268 5.911528 4.493915 5.026373 4.795992 0.000000 4.291696 5.499218 2.778343 2.171410 3.365418 6.526911 6.361327 4.182567 1.094464 5.245311 6.785083 5.591195 2.558354 2.536619 3.065620 2.908801 4.155238 7.519353 6.515887 7.285762 4.744747 4.877999 4.368163 1.777552 0.000000 4.521010 6.019646 3.499066 2.156874 4.117016 6.093707 6.254818 4.656859 1.094847 5.493603 6.497800 4.849663 3.745742 2.413486 2.503505 3.796509 5.126820 6.958118 6.314711 7.295464 4.869408 5.588306 4.776236 1.763374 1.771212 0.000000 3.671800 2.727574 5.650576 5.660380 4.410577 2.193483 2.865494 6.533467 5.355636 2.768409 1.094759 2.740646 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13232 0.85931 0.94830 0.88045 1.00485 1.24515 1.20573 0.13250 0.43766 0.38729 1.13248 0.85919 0.97423 0.84219 1.29446 1.02336 1.08266 0.43270 0.33837 0.23896 1.17431 0.81412 0.72556 0.55429 0.87436 0.87230 0.88116 0.08214 0.04182 0.05078 1.17426 0.81425 0.72536 0.60600 0.92874 0.85887 0.88665 0.18139 0.07705 0.11144 1.17432 0.81416 0.74512 0.61007 0.79034 0.96531 0.86675 0.02054 0.20976 0.12281 1.17432 0.81419 0.72918 0.53054 0.88294 0.84288 0.89441 0.08431 0.02895 0.07717 1.17422 0.81412 0.72632 0.65836 0.89982 0.90472 0.89688 0.15829 0.13196 0.17378 1.17422 0.81430 0.72579 0.68852 0.92724 0.91120 0.88448 0.23104 0.20778 0.15718 1.17421 0.81434 0.72564 0.67807 0.92311 0.91325 0.89034 0.23462 0.20837 0.15827 1.17457 0.81391 0.80715 0.22864 0.84047 0.75231 0.87513 0.03575 0.14917 0.06846 1.17422 0.81431 0.72610 0.68445 0.91711 0.92598 0.88107 0.21913 0.21713 0.14107 1.17423 0.81429 0.72680 0.68112 0.90222 0.89414 0.92546 0.16419 0.16993 0.24102 0.51931 0.28158 0.51911 0.27947 0.51680 0.26382 0.51950 0.24008 0.51795 0.25521 0.52160 0.25922 0.51396 0.25461 0.51350 0.25760 0.51264 0.25499 0.51592 0.27395 0.51547 0.26942 0.51761 0.26119 0.51555 0.27326 0.51520 0.26438 0.51430 0.25676 0.51538 0.27510 0.51506 0.26348 0.51560 0.26461 0.51557 0.26763 0.51541 0.27318 1.0857 -1.1128 1.4780 2.1451 -70.4553 -77.7651 -78.8057 2.9829 -5.4361 3.1847 5.2201 -2.0897 -3.1304 2.9829 -5.4361 3.1847 -5.7680 16.5985 3.2682 1.0185 4.0316 5.1618 0.9867 0.6962 5.7475 -8.2227 -2467.3031 -778.3456 -459.4627 -14.5074 -24.8469 -0.0967 -8.8353 -17.8881 -11.4371 -545.0518 -503.8279 -224.0557 -5.6445 -12.2129 3.3350 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:9,11,12,8,4,7,5,6,3,10,2,1/E:(2,3)/CRV:10.3,11.1/rA:32OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s3;s4;s1s2s7;s6;s6;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328715 0.000000 2.449403 4.251451 0.000000 2.984369 4.884480 1.553481 0.000000 1.495589 2.751892 1.536526 2.570133 0.000000 3.384780 3.280092 5.622049 5.452904 4.677004 0.000000 2.407836 2.476062 4.838250 5.066091 3.796018 1.566313 0.000000 2.960045 4.996618 1.547154 2.558753 2.544937 6.145155 5.129777 0.000000 3.728833 5.050792 2.606477 1.544497 3.144817 5.682197 5.604253 3.957302 0.000000 1.399446 1.254763 3.746652 4.232210 2.459588 2.574023 1.517912 4.296693 4.671413 0.000000 4.252508 3.258758 6.439512 6.341386 5.280616 1.546151 2.582658 7.179149 6.263827 3.140652 0.000000 3.338403 3.900309 5.083466 4.518239 4.467604 1.546961 2.577958 5.753069 4.612135 3.090632 2.557226 0.000000 3.386574 4.823199 1.112571 2.169235 2.122553 6.560139 5.788997 2.171749 2.783771 4.557233 7.232112 6.014673 0.000000 3.939710 5.950105 2.167810 1.108362 3.504204 6.394861 5.999937 2.697969 2.174870 5.251946 7.369689 5.386993 2.528056 0.000000 2.625106 4.679018 2.176900 1.107262 2.810685 4.640639 4.350085 2.824216 2.184183 3.810058 5.693914 3.649989 3.080729 1.776463 0.000000 2.121243 2.595138 2.212051 2.838245 1.104413 4.676849 4.075500 3.524505 2.823971 2.660167 5.001712 4.391487 2.490510 3.859173 3.170139 0.000000 2.116874 2.793842 2.200432 3.538686 1.106089 5.258973 4.151189 2.781206 4.147506 2.766551 5.765098 5.312486 2.487035 4.349427 3.827515 1.789300 0.000000 4.225742 4.244708 6.468155 6.252329 5.615820 1.110123 2.143705 6.813990 6.589733 3.478913 2.163764 2.163041 7.463629 7.111852 5.337573 5.719273 6.163517 0.000000 2.433670 3.310139 4.672412 4.855649 3.920405 2.194556 1.103577 4.675655 5.653468 2.147338 3.524178 2.822631 5.713870 5.653219 4.031584 4.435844 4.307592 2.433802 0.000000 3.232539 2.699523 5.670159 6.068050 4.507929 2.187250 1.105362 5.862737 6.609461 2.131700 2.768111 3.520136 6.566519 7.003273 5.403708 4.788885 4.632774 2.471155 1.798002 0.000000 2.643722 4.848564 2.193065 2.833667 2.828582 5.498654 4.468571 1.104348 4.311717 3.931683 6.683291 5.170082 3.096383 3.056406 2.650208 3.854527 3.158131 6.039013 3.841926 5.207495 0.000000 3.335940 5.041620 2.206234 3.529062 2.787397 6.620345 5.420518 1.106156 4.793649 4.501411 7.565161 6.448867 2.520336 3.721796 3.841341 3.807024 2.565489 7.293579 5.025725 5.983351 1.787200 0.000000 3.969876 6.060425 2.196635 2.791272 3.507078 7.026956 6.105751 1.105336 4.202212 5.340889 8.116221 6.477880 2.523957 2.467411 3.176012 4.377547 3.790524 7.653471 5.572472 6.882177 1.790418 1.788551 0.000000 3.358945 4.252973 2.936709 2.211032 2.896923 4.953483 4.985734 4.382053 1.105791 4.016833 5.342433 3.982721 3.212367 3.109343 2.535379 2.283379 3.906185 5.935489 5.230081 5.948476 4.628685 5.112019 4.858533 0.000000 4.406522 5.545338 2.847504 2.201434 3.478072 6.620946 6.444786 4.238400 1.106851 5.347302 7.087793 5.639718 2.569512 2.567456 3.111325 3.068099 4.306185 7.575759 6.539826 7.390799 4.830389 4.937594 4.381087 1.786872 0.000000 4.530587 5.886234 3.556151 2.195919 4.166298 6.007805 6.160144 4.744266 1.105368 5.424963 6.618252 4.731460 3.779266 2.485606 2.550905 3.853336 5.205631 6.829614 6.158351 7.215867 4.983778 5.678738 4.840902 1.779571 1.786170 0.000000 3.951582 2.641004 5.953235 5.929770 4.712274 2.201704 2.869273 6.866567 5.688572 2.850379 1.104398 2.851163 6.623361 7.006517 5.452972 4.255168 5.178460 3.096080 3.890472 3.147812 6.532737 7.216191 7.817264 4.685915 6.401151 6.131910 0.000000 5.139726 4.279520 7.195241 6.898612 6.137030 2.191454 3.541223 7.999945 6.671666 4.150716 1.105815 2.784104 7.979405 7.891156 6.216579 5.774354 6.716725 2.513046 4.360333 3.776711 7.494107 8.474605 8.877052 5.741934 7.526105 6.865700 1.791625 0.000000 4.777909 3.462200 7.091799 7.173463 5.825262 2.203298 2.824847 7.718861 7.190275 3.498808 1.105621 3.524093 7.875879 8.210039 6.538802 5.617020 6.131917 2.506247 3.801425 2.555197 7.194650 7.976828 8.712317 6.268973 7.971585 7.622862 1.781338 1.790191 0.000000 2.940765 3.459037 4.411939 3.830893 3.772489 2.203298 2.899476 5.329701 3.690188 2.832283 2.818032 1.106287 5.233082 4.786440 3.155538 3.507591 4.689569 3.096856 3.280678 3.885567 4.944800 6.030112 6.056975 2.945796 4.665329 3.892933 2.665177 3.128089 3.848691 0.000000 3.245116 4.408339 4.783961 4.127808 4.445332 2.206368 2.791104 5.228542 4.519213 3.371968 3.526059 1.105601 5.798735 4.851654 3.110536 4.597609 5.321270 2.532576 2.586885 3.806813 4.529923 6.006580 5.852792 4.138172 5.597399 4.583693 3.858778 3.809642 4.381760 1.785330 0.000000 4.423294 4.813839 6.025044 5.283128 5.473169 2.193023 3.536106 6.750054 5.178346 4.128590 2.812803 1.105506 6.913707 6.086438 4.424058 5.285712 6.351822 2.490905 3.799319 4.356139 6.174940 7.497247 7.406675 4.539496 6.211119 5.095044 3.222449 2.585027 3.813511 1.786005 1.791557 0.000000 1.3288672 0.4848311 0.4313067 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= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 5987 LenP2D= 19960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.50D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.407850300345 -542.545220322402 -0.137370022057 -542.672735196638 -0.127514874236 -541.625980802315 1.046754394324 -542.668410637295 -1.042429834980 -542.791995369254 -0.123584731959 -542.793134284571 -0.001138915317 -542.793379059722 -0.000244775151 -542.793397746092 -0.000018686370 -542.793668659008 -0.000270912916 -542.793668645290 0.000000013718 -542.793668766160 -0.000000120870 -542.793669004667 -0.000000238506 -542.793669034853 -0.000000030186 -542.793669035652 -0.000000000799 -542.793669035698 -0.000000000046 -542.793669035693 0.000000000005 -542.793669036 17 5.407153921254e+02 -2.809151596773e+03 9.534336287488e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137854. IVT= 97654 IEndB= 97654 NGot= 4160749568 MDV= 4077698275 LenX= 4077698275 LenY= 4077672234 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.27164232e-01 -4.37810323e-01 5.81480909e-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 8 8 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 0.005800451 -0.009922216 0.015640701 -0.000329789 0.017484613 -0.040732197 -0.007804487 -0.004431161 0.014088584 -0.000138925 0.000872159 -0.003386631 0.029850707 0.003967164 -0.017378238 0.007297105 -0.003806106 -0.007870184 -0.004001449 0.011795028 0.005221259 0.002999258 0.003979040 0.000995526 -0.000459764 -0.005205617 -0.000926132 -0.021832027 -0.009846690 0.042223147 -0.007561171 -0.000574421 0.000396791 -0.002438255 -0.007980458 0.005795579 0.002911877 0.002086141 -0.007757012 0.006159263 0.000566910 0.004305468 -0.004764723 0.000911477 0.005460559 -0.002074353 -0.001787539 -0.006563979 -0.000102228 0.006481185 -0.003267218 -0.004418843 0.001002597 0.005818715 0.004045692 -0.003728365 0.003979156 -0.005839621 0.003153204 -0.003542990 -0.004888761 -0.001491924 0.002764227 -0.000091327 0.007776677 0.000733849 0.005916434 -0.001772816 0.002588687 -0.006295107 0.000353308 -0.004313683 0.004270764 0.001481020 -0.006381183 0.000643207 -0.007363419 -0.000910396 0.004446400 0.001797192 -0.003887003 -0.003675930 -0.006105144 -0.000524522 -0.003858729 0.005244368 -0.003018784 0.004402557 0.001699200 -0.004226352 0.004890884 -0.000035440 0.005077468 -0.003059107 -0.006599966 -0.000403214 0.042223147 0.008994669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -542.803864214396 -542.803888971073 -0.000024756677 -542.803888628592 0.000000342481 -542.803889035707 -0.000000407115 -542.803889042906 -0.000000007200 -542.803889044520 -0.000000001613 -542.803889044669 -0.000000000150 -542.803889044674 -0.000000000005 -542.803889045 8 5.399660717899e+02 -2.783730542855e+03 9.412880197313e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137854. IVT= 97654 IEndB= 97654 NGot= 4160749568 MDV= 4077698275 LenX= 4077698275 LenY= 4077672234 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= 12880 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 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 -18.798161 -18.752418 -10.020231 -9.946248 -9.912648 -9.907853 -9.906698 -9.889586 -9.882495 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13242 0.85926 0.95150 0.90042 0.98520 1.24131 1.18484 0.16270 0.45915 0.39871 1.13253 0.85916 0.97558 0.85607 1.30045 1.01786 1.05868 0.44869 0.36363 0.23604 1.17434 0.81413 0.72555 0.56139 0.86905 0.86556 0.87638 0.08126 0.03286 0.05152 1.17430 0.81427 0.72401 0.62395 0.92608 0.84762 0.87892 0.17424 0.07198 0.11958 1.17444 0.81411 0.74757 0.63092 0.76918 0.95980 0.84663 0.03323 0.21025 0.11458 1.17438 0.81420 0.72737 0.55154 0.86891 0.82939 0.89236 0.07258 0.03279 0.09081 1.17426 0.81416 0.72606 0.66773 0.89299 0.89547 0.89312 0.14637 0.13343 0.16571 1.17425 0.81432 0.72451 0.69963 0.92190 0.90209 0.88077 0.22875 0.20332 0.16420 1.17425 0.81437 0.72412 0.69073 0.91633 0.90386 0.88246 0.23415 0.20649 0.16663 1.17469 0.81390 0.80983 0.25492 0.82474 0.72968 0.86780 0.03406 0.15813 0.05871 1.17425 0.81434 0.72477 0.69189 0.90416 0.91835 0.88329 0.20888 0.21071 0.15993 1.17426 0.81433 0.72508 0.69437 0.89800 0.88495 0.91985 0.17443 0.16643 0.23659 0.51364 0.29675 0.51443 0.29110 0.51186 0.27017 0.51379 0.24716 0.51349 0.26118 0.51685 0.27426 0.51044 0.25940 0.50859 0.26698 0.50867 0.25905 0.51113 0.28086 0.51127 0.27759 0.51250 0.26887 0.51064 0.28031 0.51070 0.27075 0.50880 0.25062 0.51091 0.28445 0.51115 0.27717 0.51081 0.27084 0.51095 0.27482 0.51086 0.27817 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 O O 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 -0.275497 -0.248696 -0.052063 -0.354955 -0.300701 -0.054339 -0.509304 -0.713744 -0.713382 0.273541 -0.690572 -0.688297 0.189616 0.194470 0.217965 0.239050 0.225332 0.208888 0.230156 0.224428 0.232271 0.208004 0.211144 0.218633 0.209042 0.218552 0.240581 0.204639 0.211688 0.218352 0.214225 0.210973 0.00000 3.80279726e-01 -4.08328973e-01 6.04876539e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9666 -1.0379 1.5374 2.0917 -70.2123 -76.9613 -79.0676 2.8635 -5.7837 2.7547 5.2014 -1.5475 -3.6539 2.8635 -5.7837 2.7547 -9.1124 18.9660 3.1046 -1.0280 5.9485 5.0643 1.2370 0.8129 3.8851 -8.0351 -2616.5219 -795.6213 -448.6536 -49.8023 -35.0874 -31.8112 -14.6931 -30.8157 -13.2788 -568.8869 -525.4181 -224.6836 -4.9163 -15.7772 -8.5605 0 -542.803889 4.701E-9 1.575E-5 3.8671175,-1.1505595,-2.7165581,2.1289194,-4.3000251,2.0480469 C01 [X(C10H20O2)] 0.3802797 -0.408329 0.6048765 @ -0.000079278 0.000004686 0.000022620 -0.000010592 -0.000000581 0.000012607 -0.000026874 0.000000277 -0.000006161 -0.000003543 0.000004404 0.000015537 0.000057984 0.000001222 -0.000042962 0.000005650 -0.000002522 -0.000004437 -0.000026998 -0.000021008 -0.000002561 -0.000001327 -0.000000408 0.000011248 0.000009035 0.000000370 0.000003541 0.000080760 -0.000008121 -0.000021574 0.000010906 0.000005594 -0.000003398 -0.000000322 0.000009912 0.000000790 0.000001561 0.000001907 0.000007044 0.000004185 0.000004791 0.000005974 0.000001831 0.000001067 0.000005803 -0.000006978 -0.000002832 0.000001066 -0.000005064 -0.000000253 0.000002130 -0.000002354 0.000000923 -0.000006732 -0.000003760 0.000006367 0.000000424 -0.000001643 0.000007164 -0.000014191 -0.000004246 0.000006009 0.000001608 -0.000005741 0.000008289 0.000001616 0.000000991 0.000007367 0.000004123 0.000003365 0.000001152 0.000002078 0.000006691 -0.000004254 0.000011947 -0.000002181 -0.000002846 0.000013418 0.000000795 -0.000006686 -0.000004449 -0.000001423 -0.000009020 -0.000008621 -0.000002919 -0.000006019 -0.000009466 0.000000915 -0.000003237 -0.000003553 -0.000000632 0.000003189 0.000002377 0.000001204 -0.000006901 0.000002156 152.1058 AuxInfo=1/0/N:9,11,12,8,4,7,5,6,3,10,2,1/E:(2,3)/CRV:10.3,11.1/rA:32OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s3;s4;s1s2s7;s6;s6;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000062445 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:9,11,12,8,4,7,5,6,3,10,2,1/E:(2,3)/CRV:10.3,11.1/rA:32OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s3;s4;s1s2s7;s6;s6;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2463.inp" -scrdir="/scratch/" chk=000062445-Freq.chk nprocshared=8 mem=31GB #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 000062445 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 16 16 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 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 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 (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| 0.000256 0.000055 0.105447 0.030378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.485317e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 759.6725863335 160 368 160 48 48 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 32 32 32 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 0 152.1058 AuxInfo=1/0/N:9,11,12,8,4,7,5,6,3,10,2,1/E:(2,3)/CRV:10.3,11.1/rA:32OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s3;s4;s1s2s7;s6;s6;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328716 0.000000 2.449402 4.251451 0.000000 2.984368 4.884481 1.553480 0.000000 1.495589 2.751892 1.536526 2.570133 0.000000 3.384780 3.280092 5.622049 5.452904 4.677004 0.000000 2.407836 2.476062 4.838249 5.066091 3.796018 1.566313 0.000000 2.960045 4.996618 1.547154 2.558752 2.544936 6.145154 5.129776 0.000000 3.728833 5.050792 2.606478 1.544498 3.144817 5.682197 5.604253 3.957302 0.000000 1.399446 1.254763 3.746652 4.232211 2.459588 2.574023 1.517911 4.296692 4.671414 0.000000 4.252508 3.258757 6.439512 6.341386 5.280616 1.546150 2.582657 7.179148 6.263826 3.140652 0.000000 3.338403 3.900309 5.083466 4.518239 4.467604 1.546961 2.577958 5.753069 4.612135 3.090632 2.557226 0.000000 3.386573 4.823199 1.112571 2.169234 2.122553 6.560138 5.788997 2.171749 2.783771 4.557233 7.232111 6.014672 0.000000 3.939710 5.950105 2.167810 1.108362 3.504204 6.394861 5.999937 2.697969 2.174870 5.251946 7.369688 5.386993 2.528056 0.000000 2.625106 4.679018 2.176900 1.107262 2.810685 4.640639 4.350086 2.824216 2.184183 3.810059 5.693914 3.649989 3.080728 1.776463 0.000000 2.121243 2.595138 2.212051 2.838245 1.104413 4.676849 4.075500 3.524505 2.823970 2.660167 5.001712 4.391487 2.490510 3.859173 3.170140 0.000000 2.116874 2.793843 2.200431 3.538685 1.106089 5.258972 4.151188 2.781205 4.147505 2.766551 5.765097 5.312486 2.487034 4.349426 3.827515 1.789300 0.000000 4.225742 4.244708 6.468154 6.252329 5.615820 1.110123 2.143705 6.813990 6.589733 3.478913 2.163764 2.163040 7.463628 7.111852 5.337574 5.719273 6.163516 0.000000 2.433669 3.310139 4.672411 4.855648 3.920404 2.194556 1.103577 4.675654 5.653468 2.147337 3.524177 2.822631 5.713869 5.653218 4.031583 4.435844 4.307591 2.433802 0.000000 3.232539 2.699522 5.670159 6.068051 4.507929 2.187250 1.105362 5.862737 6.609461 2.131700 2.768111 3.520136 6.566519 7.003273 5.403709 4.788885 4.632774 2.471155 1.798002 0.000000 2.643721 4.848564 2.193065 2.833666 2.828582 5.498654 4.468571 1.104348 4.311717 3.931682 6.683290 5.170082 3.096382 3.056406 2.650208 3.854527 3.158130 6.039013 3.841926 5.207495 0.000000 3.335940 5.041621 2.206233 3.529062 2.787397 6.620345 5.420518 1.106156 4.793649 4.501412 7.565161 6.448867 2.520336 3.721795 3.841341 3.807024 2.565489 7.293579 5.025725 5.983352 1.787200 0.000000 3.969875 6.060425 2.196635 2.791272 3.507077 7.026955 6.105751 1.105336 4.202212 5.340889 8.116220 6.477881 2.523956 2.467410 3.176012 4.377547 3.790523 7.653471 5.572471 6.882178 1.790418 1.788550 0.000000 3.358945 4.252974 2.936709 2.211033 2.896923 4.953483 4.985734 4.382053 1.105790 4.016834 5.342433 3.982722 3.212367 3.109343 2.535379 2.283380 3.906185 5.935489 5.230081 5.948476 4.628685 5.112019 4.858533 0.000000 4.406522 5.545339 2.847504 2.201434 3.478072 6.620945 6.444785 4.238400 1.106851 5.347303 7.087793 5.639718 2.569511 2.567456 3.111324 3.068099 4.306185 7.575758 6.539825 7.390799 4.830388 4.937593 4.381087 1.786872 0.000000 4.530588 5.886235 3.556151 2.195920 4.166298 6.007806 6.160144 4.744266 1.105368 5.424964 6.618253 4.731460 3.779265 2.485606 2.550905 3.853337 5.205631 6.829614 6.158351 7.215868 4.983778 5.678737 4.840902 1.779571 1.786170 0.000000 3.951582 2.641004 5.953235 5.929771 4.712274 2.201704 2.869273 6.866567 5.688571 2.850379 1.104399 2.851162 6.623361 7.006517 5.452973 4.255168 5.178460 3.096081 3.890472 3.147812 6.532737 7.216191 7.817264 4.685916 6.401151 6.131911 0.000000 5.139725 4.279519 7.195240 6.898612 6.137029 2.191454 3.541222 7.999944 6.671665 4.150715 1.105815 2.784103 7.979404 7.891155 6.216579 5.774354 6.716725 2.513045 4.360332 3.776710 7.494106 8.474604 8.877052 5.741933 7.526105 6.865700 1.791624 0.000000 4.777910 3.462200 7.091799 7.173463 5.825262 2.203298 2.824847 7.718861 7.190275 3.498808 1.105621 3.524093 7.875879 8.210039 6.538803 5.617021 6.131918 2.506247 3.801425 2.555197 7.194650 7.976829 8.712317 6.268973 7.971586 7.622863 1.781338 1.790191 0.000000 2.940765 3.459036 4.411938 3.830893 3.772488 2.203297 2.899476 5.329700 3.690188 2.832283 2.818032 1.106287 5.233081 4.786439 3.155538 3.507591 4.689568 3.096856 3.280678 3.885567 4.944799 6.030112 6.056974 2.945796 4.665328 3.892934 2.665176 3.128088 3.848691 0.000000 3.245116 4.408339 4.783961 4.127808 4.445332 2.206368 2.791104 5.228542 4.519213 3.371968 3.526058 1.105600 5.798734 4.851654 3.110536 4.597609 5.321269 2.532575 2.586884 3.806813 4.529924 6.006580 5.852793 4.138172 5.597398 4.583693 3.858777 3.809641 4.381760 1.785330 0.000000 4.423294 4.813839 6.025044 5.283128 5.473169 2.193023 3.536107 6.750054 5.178346 4.128590 2.812803 1.105506 6.913707 6.086438 4.424059 5.285712 6.351822 2.490905 3.799319 4.356140 6.174940 7.497247 7.406675 4.539496 6.211119 5.095044 3.222450 2.585027 3.813512 1.786006 1.791557 0.000000 C10H20O2 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 0 152.1058 AuxInfo=1/0/N:9,11,12,8,4,7,5,6,3,10,2,1/E:(2,3)/CRV:10.3,11.1/rA:32OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s3;s4;s1s2s7;s6;s6;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3288673 0.4848311 0.4313067 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= 6328 NPrTT= 31188 LenC2= 5987 LenP2D= 19960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.50D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.435176740620 -542.561720269939 -0.126543529319 -542.642119400824 -0.080399130885 -541.929313246378 0.712806154445 -542.735993546471 -0.806680300093 -542.793199086349 -0.057205539878 -542.803155255815 -0.009956169466 -542.803692891471 -0.000537635656 -542.803724380302 -0.000031488831 -542.803873321361 -0.000148941059 -542.803873185316 0.000000136044 -542.803873486684 -0.000000301368 -542.803873636696 -0.000000150012 -542.803873666237 -0.000000029540 -542.803873667874 -0.000000001637 -542.803873667909 -0.000000000036 -542.803873667899 0.000000000010 -542.803873668 17 5.399661715053e+02 -2.783730669124e+03 9.412880376169e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138126. IVT= 97926 IEndB= 97926 NGot= 4160749568 MDV= 4077698003 LenX= 4077698003 LenY= 4077671962 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749084 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049470. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.43D-15 1.01D-09 XBig12= 1.13D+02 4.03D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 1.61D+01 1.39D+00. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 3.31D-02 1.42D-02. 96 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 7.48D-06 2.71D-04. 39 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 2.63D-10 1.26D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 5.30D-15 5.43D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.669 -0.156 107.879 -1.707 -1.063 103.202 189.345 3.789 161.841 -6.507 -11.488 186.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1011.700S Sat Jun 3 02:36:09 2017 -18.79816 -18.75242 -10.02024 -9.94625 -9.91265 -9.90784 -9.90670 -9.88958 -9.88249 -9.88173 -9.88063 -9.87598 -0.99835 -0.92077 -0.74185 -0.73055 -0.66775 -0.65055 -0.61704 -0.61012 -0.56217 -0.53460 -0.50292 -0.47971 -0.44125 -0.42739 -0.41404 -0.40976 -0.38886 -0.37991 -0.37658 -0.36800 -0.36563 -0.35785 -0.33774 -0.33388 -0.32328 -0.31885 -0.31230 -0.30651 -0.28921 -0.28861 -0.28650 -0.28165 -0.28024 -0.27340 -0.24895 -0.21742 -0.04197 0.04886 0.07641 0.09085 0.09632 0.10275 0.11257 0.11872 0.12756 0.13335 0.14283 0.14567 0.14791 0.15050 0.15259 0.16083 0.16175 0.16793 0.17118 0.17984 0.18627 0.18751 0.19354 0.20102 0.20140 0.20968 0.21821 0.22128 0.22681 0.23373 0.23953 0.25677 0.26623 0.27322 0.28374 0.29135 0.30661 0.31689 0.32338 0.33381 0.33740 0.34364 0.34622 0.35413 0.35994 0.37456 0.39468 0.40487 0.42569 0.43192 0.44524 0.45800 0.46076 0.47354 0.48655 0.48821 0.49988 0.50400 0.52523 0.53716 0.59791 0.62494 0.67766 0.72039 0.75820 0.77933 0.82977 0.85403 0.86814 0.88247 0.91175 0.92370 0.95371 0.96908 0.98497 0.99923 1.01768 1.03918 1.04992 1.05065 1.08013 1.08949 1.09336 1.11062 1.12852 1.13486 1.13930 1.15792 1.16706 1.17469 1.19523 1.24900 1.26223 1.28016 1.32501 1.34308 1.37453 1.41565 1.68464 1.76018 22.39970 22.47514 22.53975 22.57759 22.62266 22.63669 22.64198 22.65605 22.66309 22.67286 41.51895 41.55352 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 O O 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 -0.275517 -0.248670 -0.051724 -0.355051 -0.300603 -0.054319 -0.509358 -0.713850 -0.713379 0.273478 -0.690513 -0.688424 0.189514 0.194477 0.217949 0.239031 0.225290 0.208887 0.230184 0.224426 0.232282 0.208005 0.211150 0.218635 0.209032 0.218551 0.240569 0.204634 0.211677 0.218383 0.214262 0.210991 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.275517 -0.248670 0.137791 0.057375 0.163717 0.154568 -0.054747 -0.062413 -0.067161 0.273478 -0.033633 -0.044787 0.00000 3.71054367e-01 3.83744318e-01 -6.26187797e-01 1.32669448e+02 -1.55939722e-01 1.07878794e+02 -1.70662793e+00 -1.06268672e+00 1.03202152e+02 -14.9237 -6.9756 -0.0007 0.0008 0.0008 0.6208 16.5250 22.5242 39.4178 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1533 21.6690 38.4380 64.9706 92.7047 127.7642 137.5093 193.3488 200.5453 211.4080 224.6132 230.5975 236.8079 284.0005 309.0873 358.5187 366.1514 407.6574 437.3370 459.4132 547.7854 574.6982 727.6220 770.9458 785.2556 789.8623 838.5654 892.3688 903.5207 918.5858 929.3569 947.2711 962.0878 965.2993 968.4014 1022.6709 1049.3706 1063.1428 1103.5627 1111.1059 1129.4538 1169.0673 1180.7855 1188.2538 1221.7197 1249.4243 1258.1415 1265.2007 1289.6378 1329.8237 1338.3132 1345.6124 1346.8223 1361.5404 1383.8847 1390.0503 1394.6724 1402.5475 1448.5699 1462.4532 1465.3286 1466.5049 1470.2195 1476.8656 1479.7716 1482.2186 1485.2098 1486.9248 1492.4282 1629.8748 2956.3057 2970.8058 2974.1271 2974.7821 2979.4735 2980.6292 2982.1928 3007.5466 3014.6493 3033.3189 3066.9219 3068.7280 3070.1627 3071.4307 3072.7202 3074.1999 3076.9427 3084.0239 3085.2003 3087.2477 3.1047 5.1534 3.1333 2.5531 2.2191 2.4317 2.9686 1.3399 2.0352 1.0709 2.0472 1.4380 1.4699 2.2210 3.2470 2.1491 2.0501 1.9795 2.4723 2.8315 2.6663 4.7973 3.7211 2.0001 2.1805 2.0729 2.8017 2.3196 1.6329 1.8905 1.3481 1.6899 1.4706 1.5670 1.9307 1.5213 3.0280 1.9766 1.4939 1.6190 1.9243 2.5431 1.9529 2.1765 1.1581 1.2691 1.2389 1.5056 1.3205 1.5063 1.5631 1.4199 1.4689 1.4203 1.2137 1.2226 1.2143 1.2149 1.1022 1.0556 1.0538 1.0609 1.0597 1.0472 1.0629 1.0476 1.0533 1.0598 1.0558 9.5885 1.0808 1.0809 1.0361 1.0357 1.0412 1.0377 1.0563 1.0597 1.0599 1.0996 1.1031 1.0995 1.1002 1.1003 1.0991 1.1021 1.0995 1.1032 1.0995 1.0996 0.0003 0.0014 0.0027 0.0063 0.0112 0.0234 0.0331 0.0295 0.0482 0.0282 0.0609 0.0451 0.0486 0.1055 0.1828 0.1628 0.1619 0.1938 0.2786 0.3521 0.4714 0.9335 1.1607 0.7004 0.7922 0.7620 1.1608 1.0883 0.7854 0.9399 0.6860 0.8934 0.8020 0.8603 1.0668 0.9374 1.9645 1.3163 1.0719 1.1777 1.4463 2.0478 1.6042 1.8106 1.0185 1.1672 1.1554 1.4199 1.2939 1.5695 1.6495 1.5148 1.5699 1.5513 1.3695 1.3918 1.3916 1.4080 1.3626 1.3302 1.3332 1.3443 1.3495 1.3458 1.3713 1.3560 1.3689 1.3805 1.3856 15.0076 5.5655 5.6206 5.3998 5.3999 5.4456 5.4317 5.5351 5.6474 5.6754 5.9612 6.1131 6.1003 6.1098 6.1159 6.1141 6.1365 6.1332 6.1821 6.1663 6.1751 0.0520 1.6574 0.0161 0.4784 0.2134 0.3621 0.4521 1.0416 2.3581 0.1313 6.6672 0.2618 1.6075 3.6378 0.8860 0.1217 2.2990 0.9676 1.1713 1.1854 1.2722 7.4477 6.2494 8.6275 1.7063 2.8795 5.8075 14.3729 1.4356 9.0025 9.5553 27.2131 9.2713 3.9974 31.6749 6.5912 9.3781 127.3702 1.8581 2.2069 0.3680 187.2427 2.3397 40.0183 4.7834 45.5763 2.9133 47.0647 0.7693 1.2020 0.2851 7.9056 4.2465 5.9852 20.7562 17.0253 16.6079 16.5307 9.1812 2.8205 5.6568 0.0588 2.8839 13.8158 19.6956 20.6996 21.0678 15.7621 8.8738 176.3215 22.3120 23.5856 39.3274 30.4221 19.7043 25.5119 42.6691 27.0155 21.5630 10.3597 27.2344 49.8863 39.7390 8.9904 96.6051 19.7636 55.7166 27.1771 49.4241 41.7237 8 8 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 0.02 0.06 0.00 -0.01 0.05 -0.04 0.04 -0.03 0.03 0.11 -0.05 -0.05 0.00 0.05 0.02 -0.06 0.00 0.01 0.04 0.06 -0.06 0.03 -0.11 0.08 0.09 0.02 -0.10 0.01 0.06 -0.03 -0.14 -0.17 -0.04 -0.13 0.06 0.18 0.02 -0.03 0.05 0.14 -0.10 -0.03 0.14 -0.05 -0.08 0.01 0.10 0.00 -0.05 0.05 0.07 -0.01 0.03 -0.03 0.08 0.16 -0.04 0.09 0.01 -0.14 0.05 -0.11 0.05 -0.02 -0.10 0.13 0.06 -0.17 0.08 0.07 0.08 -0.13 0.06 0.02 -0.06 0.15 0.00 -0.15 -0.19 -0.23 -0.01 -0.19 -0.20 0.02 -0.10 -0.21 -0.17 -0.20 0.04 0.23 -0.06 0.17 0.22 -0.19 0.03 0.21 0.05 -0.16 -0.03 0.01 0.35 0.14 0.03 -0.02 -0.06 -0.04 0.00 0.05 0.07 -0.11 -0.06 -0.02 -0.04 -0.05 0.02 -0.02 0.04 0.02 0.08 -0.14 0.02 -0.09 0.14 0.02 0.08 0.06 -0.14 -0.05 -0.13 -0.04 -0.02 0.03 0.06 -0.05 -0.10 -0.09 0.06 0.00 -0.10 0.03 0.12 0.06 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