Gaussian 09 GINC-KIMIK2068 CBGUSER 000134627 EM64L-G09RevD.01 12-Jul-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 70.0269 0 1 AuxInfo=1/0/N:4,5,3,1,2/CRV:2.3,5.1/rA:10OO1NCC3HHHHH/rB:;;s3;s1s2s4;s4;s4;s3;s3;s1;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8519.inp" -scrdir="/scratch/" chk=000134627.chk nprocshared=4 mem=3GB #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 000134627 1 2 3 4 5 6 7 8 9 10 16 16 14 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 2 3 3 3 4 4 4 5 10 5 4 8 9 5 6 7 1.3572 0.981 1.2245 1.454 1.0192 1.0192 1.5037 1.0934 1.0933 estimate D2E/DX2|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 5 4 4 8 3 3 3 5 5 6 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 10 8 9 9 5 6 7 6 7 7 2 4 4 111.8998 109.9941 109.9961 106.5054 108.6607 109.7649 109.8865 109.3601 109.32 109.8272 123.2045 112.9513 123.8154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 8 9 9 9 3 3 6 6 7 7 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 4 4 4 4 4 4 5 5 5 5 5 5 2 4 5 6 7 5 6 7 1 2 1 2 1 2 0.7163 178.8279 58.495 -61.0531 178.0663 -58.5138 -178.0618 61.0575 -178.2567 -0.1585 -58.4562 119.642 61.8189 -120.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 100 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 10 10 10 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= 820 NPrTT= 4215 LenC2= 811 LenP2D= 3289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 5.63D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00714 0.00976 0.01817 0.02255 0.03644 0.05208 0.06566 0.10234 0.13966 0.15814 0.15884 0.16030 0.23027 0.23831 0.28736 0.32217 0.34102 0.34462 0.36104 0.44468 0.45042 0.49292 0.51330 0.90130 RFO step: Lambda=-1.37077476D-06. 1 2 3 0.00233883 0.00000686 0.00000000 0.00001174 0.00000984 0.00000984 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.65291 1.88225 2.36099 2.75596 1.93575 1.93576 2.90692 2.08983 2.09006 1.91295 1.99037 1.99018 1.93878 2.01399 1.92441 1.92408 1.87674 1.87567 1.84011 2.13790 1.93254 2.21274 0.00163 -3.14114 1.12849 -1.00164 -3.02626 -1.12405 3.02901 1.00439 -3.13529 0.00507 -0.97982 2.16054 0.99368 -2.14915 -0.00027 -0.00017 -0.00059 -0.00019 -0.00013 -0.00013 0.00025 -0.00002 -0.00002 0.00017 0.00010 0.00013 -0.00006 0.00009 -0.00001 -0.00004 -0.00008 -0.00002 0.00005 0.00009 -0.00009 0.00000 -0.00004 0.00003 0.00004 0.00009 0.00006 -0.00009 -0.00004 -0.00007 -0.00004 0.00004 -0.00005 0.00002 -0.00004 0.00003 -0.00003 -0.00052 -0.00106 -0.00072 -0.00085 -0.00085 0.00006 -0.00027 -0.00024 0.00010 0.00169 0.00175 0.00079 0.00106 -0.00022 -0.00012 -0.00049 -0.00031 0.00000 -0.00043 0.00033 0.00010 -0.00032 0.00003 0.00216 0.00221 0.00241 -0.00215 -0.00209 -0.00189 -0.00045 -0.00008 -0.00038 -0.00001 -0.00078 -0.00040 -0.00013 0.00004 -0.00004 -0.00066 0.00011 0.00010 0.00077 0.00021 0.00013 0.00094 0.00114 0.00119 0.00133 -0.00050 0.00032 0.00031 -0.00036 -0.00011 0.00040 0.00065 -0.00086 0.00021 -0.00074 0.00044 0.00203 0.00261 0.00176 -0.00207 -0.00148 -0.00234 -0.00141 -0.00017 -0.00161 -0.00037 -0.00138 -0.00014 -0.00015 -0.00047 -0.00110 -0.00138 -0.00075 -0.00075 0.00084 -0.00006 -0.00010 0.00104 0.00280 0.00292 0.00208 0.00055 0.00010 0.00018 -0.00085 -0.00042 0.00039 0.00022 -0.00053 0.00031 -0.00107 0.00047 0.00419 0.00483 0.00418 -0.00422 -0.00359 -0.00423 -0.00186 -0.00024 -0.00200 -0.00038 -0.00215 -0.00054 2.65275 1.88178 2.35989 2.75457 1.93500 1.93502 2.90776 2.08977 2.08996 1.91399 1.99318 1.99310 1.94086 2.01455 1.92452 1.92427 1.87589 1.87524 1.84050 2.13813 1.93200 2.21305 0.00056 -3.14067 1.13268 -0.99681 -3.02207 -1.12827 3.02543 1.00016 -3.13715 0.00482 -0.98182 2.16016 0.99152 -2.14968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000585 0.000141 0.007295 0.002337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.171318e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 2 3 3 3 4 4 4 5 10 5 4 8 9 5 6 7 1.4039 0.996 1.2494 1.4584 1.0244 1.0244 1.5383 1.1059 1.106 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 5 4 4 8 3 3 3 5 5 6 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 10 8 9 9 5 6 7 6 7 7 2 4 4 109.604 114.0401 114.0292 111.0836 115.3933 110.2607 110.2419 107.5291 107.4678 105.4304 122.4928 110.7263 126.7809 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 10 10 8 8 8 9 9 9 3 3 6 6 7 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 4 4 4 4 4 4 5 5 5 5 5 2 4 5 6 7 5 6 7 1 2 1 2 1 0.0932 -179.9738 64.6575 -57.3895 -173.3917 -64.4034 173.5496 57.5474 -179.6392 0.2902 -56.1397 123.7897 56.9336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 70.0269 AuxInfo=1/0/N:4,5,3,1,2/CRV:2.3,5.1/rA:10OO1NCC3HHHHH/rB:;;s3;s1s2s4;s4;s4;s3;s3;s1;/rC:;;;;;;;;;; 0.000000 2.271954 0.000000 3.625275 2.674769 0.000000 2.386392 2.410378 1.454049 0.000000 1.357240 1.224505 2.403022 1.503694 0.000000 2.648638 3.102872 2.094077 1.093438 2.132327 0.000000 2.672638 3.104578 2.095507 1.093326 2.131733 1.789398 0.000000 3.857857 2.572796 1.019189 2.041185 2.595372 2.396044 2.944625 0.000000 3.874054 2.574853 1.019183 2.041204 2.595545 2.943654 2.397832 1.633311 0.000000 0.981029 2.396482 4.348469 3.255741 1.948787 3.552159 3.578936 4.459890 4.480559 0.000000 10.2967171 4.0564968 3.0128936 -1.04608 -0.96058 -0.82425 -0.66819 -0.56788 -0.47319 -0.46204 -0.42692 -0.40657 -0.38740 -0.34485 -0.34173 -0.29069 -0.24491 -0.18936 -0.04910 0.03281 0.06183 0.12225 0.13408 0.16158 0.17646 0.18763 0.20880 0.24382 0.27901 0.30819 0.32476 0.36929 0.38996 0.48249 0.51184 0.56126 0.57146 0.58252 0.61291 0.62930 0.69342 0.78278 0.79988 0.83264 0.88980 0.97465 0.97886 1.01820 1.09457 1.13344 1.38864 1.58932 1.64454 22.34998 22.58503 31.45683 41.44120 41.50928 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 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 -18.82106 -18.77352 -13.97643 -10.03842 -9.94084 -1.04608 -0.96058 -0.82425 -0.66819 -0.56788 -0.47319 -0.46204 -0.42692 -0.40657 -0.38740 -0.34485 -0.34173 -0.29069 -0.24491 -0.18936 -0.04910 0.03281 0.06183 0.12225 0.13408 0.16158 0.17646 0.18763 0.20880 0.24382 0.27901 0.30819 0.32476 0.36929 0.38996 0.48249 0.51184 0.56126 0.57146 0.58252 0.61291 0.62930 0.69342 0.78278 0.79988 0.83264 0.88980 0.97465 0.97886 1.01820 1.09457 1.13344 1.38864 1.58932 1.64454 22.34998 22.58503 31.45683 41.44120 41.50928 0.58053 0.00003 0.00000 -0.00002 0.00000 -0.09631 0.08701 0.00273 0.01927 0.00988 -0.00004 -0.00376 0.03326 -0.00006 0.02532 -0.03977 -0.00565 -0.00018 -0.00673 0.00912 0.00101 0.05273 0.00005 -0.01286 -0.00029 -0.00962 0.03181 -0.00701 0.00212 0.03502 0.00118 -0.00027 0.01777 0.00102 0.00502 0.00525 -0.00649 0.00478 0.00048 0.00591 -0.00113 0.00010 0.01295 -0.00051 -0.01434 -0.00894 0.04538 0.00074 -0.00829 -0.03121 0.00004 -0.00784 -0.03461 -0.07881 0.11393 -0.00237 -0.00063 -0.00239 -1.55847 0.75260 0.45928 0.00004 0.00002 -0.00001 0.00002 -0.12799 0.11595 0.00371 0.02583 0.01309 -0.00005 -0.00478 0.04474 -0.00006 0.03407 -0.05358 -0.00762 -0.00025 -0.00894 0.01209 0.00136 0.07068 0.00037 -0.01712 -0.00038 -0.01324 0.04357 -0.00851 0.00293 0.04664 0.00162 -0.00036 0.02402 0.00290 0.00895 0.00610 -0.00906 0.00642 0.00059 0.00634 -0.00326 0.00015 0.01866 -0.00074 -0.02212 -0.01398 0.06939 0.00114 -0.01315 -0.04648 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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 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 N 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.13229 0.85944 0.95239 0.86186 1.00108 1.21086 1.26545 0.18106 0.41665 0.50653 1.13249 0.85922 0.97473 0.83477 1.31287 1.07111 1.01457 0.45761 0.20356 0.37785 1.15935 0.83109 0.84602 0.74203 1.10530 1.01195 0.95778 0.44013 0.25016 0.15046 1.17422 0.81427 0.73730 0.60818 0.81245 0.89739 0.97499 0.09454 0.10163 0.28371 1.17463 0.81400 0.81948 0.18595 0.86720 0.87980 0.71263 0.10855 0.10685 0.16418 0.51232 0.22599 0.51265 0.22669 0.50742 0.21761 0.50740 0.21731 0.47805 0.14191 -1.7609 0.4224 -0.0075 1.8109 -30.2075 -33.6707 -27.1132 -1.5383 0.1169 0.0279 0.1229 -3.3403 3.2173 -1.5383 0.1169 0.0279 -45.2872 2.6176 0.0321 5.6767 -12.4631 -0.1279 1.5588 -0.9707 0.0195 0.0250 -322.1498 -143.4975 -34.0660 -13.2546 1.0820 -0.1930 -0.0755 -0.1325 0.0543 -79.5837 -54.4282 -25.6619 0.0253 -0.0219 -0.6653 0 0 0 0 0 0 0 0 0 0 70.0269 AuxInfo=1/0/N:4,5,3,1,2/CRV:2.3,5.1/rA:10OO1NCC3HHHHH/rB:;;s3;s1s2s4;s4;s4;s3;s3;s1;/rC:;;;;;;;;;; 0.000000 2.327273 0.000000 3.741352 2.928944 0.000000 2.421908 2.495745 1.458390 0.000000 1.403858 1.249382 2.533234 1.538277 0.000000 2.627056 3.185681 2.113506 1.105890 2.148031 0.000000 2.632221 3.181872 2.113365 1.106013 2.147313 1.759866 0.000000 4.116680 2.986606 1.024353 2.096035 2.849805 2.450893 2.996797 0.000000 4.118754 2.980486 1.024362 2.095918 2.847833 2.996890 2.451444 1.689246 0.000000 0.996045 2.411976 4.492900 3.295429 1.975154 3.547213 3.550456 4.769797 4.770657 0.000000 9.7359105 3.7130611 2.7765126 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= 60 60 60 60 60 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 820 NPrTT= 4215 LenC2= 810 LenP2D= 3263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 6.13D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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= 60 60 60 60 60 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -283.903829346286 -283.955014530291 -0.051185184005 -284.001273551876 -0.046259021585 -283.644042208069 0.357231343807 -284.031808907122 -0.387766699053 -284.065504109067 -0.033695201945 -284.067404869993 -0.001900760926 -284.067512369821 -0.000107499828 -284.067515857706 -0.000003487885 -284.067586880471 -0.000071022765 -284.067586896155 -0.000000015684 -284.067586897596 -0.000000001441 -284.067586900763 -0.000000003168 -284.067586901109 -0.000000000345 -284.067586901143 -0.000000000034 -284.067586901144 -0.000000000001 -284.067586901 16 2.832224923771e+02 -1.026993854921e+03 2.796684490490e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2587237. IVT= 30090 IEndB= 30090 NGot= 402653184 MDV= 400947730 LenX= 400947730 LenY= 400943689 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.92796903e-01 1.66200701e-01 -2.94090244e-03 1 2 3 4 5 6 7 8 9 10 8 8 7 6 6 1 1 1 1 1 -0.015563152 0.024752540 0.000779135 -0.004239938 -0.044081805 0.001050827 0.014905579 0.003840877 0.000130652 0.007369854 -0.004966953 0.001108054 0.000708677 0.019753405 -0.003142096 -0.001407173 0.007719932 -0.002521406 -0.000732549 0.007963082 0.002755288 0.004212961 -0.003687367 -0.008326143 0.004444627 -0.003827136 0.008199691 -0.009698887 -0.007466575 -0.000034003 0.044081805 0.011586091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -284.075160921854 -284.075184689117 -0.000023767263 -284.075184056024 0.000000633093 -284.075186526095 -0.000002470070 -284.075186557315 -0.000000031221 -284.075186565387 -0.000000008071 -284.075186568725 -0.000000003339 -284.075186568831 -0.000000000105 -284.075186568847 -0.000000000016 -284.075186568846 0.000000000001 -284.075186569 10 2.828445155884e+02 -1.016544640485e+03 2.747596810840e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2587237. IVT= 30090 IEndB= 30090 NGot= 402653184 MDV= 400947730 LenX= 400947730 LenY= 400943689 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= 1830 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 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 -18.816134 -18.774669 -13.984366 -10.039046 -9.948578 -1.021330 -0.942806 -0.815100 -0.662126 -0.554245 -0.467550 -0.451499 -0.422178 -0.400654 -0.392742 -0.343304 -0.335572 -0.282909 -0.241991 -0.191519 -0.055344 0.031188 0.057524 0.116197 0.126288 0.153802 0.166403 0.185156 0.192856 0.237754 0.276165 0.316536 0.317380 0.348889 0.383862 0.471301 0.497304 0.551034 0.563538 0.589043 0.619317 0.629477 0.703764 0.791222 0.791452 0.834374 0.890932 0.941573 0.970160 1.007350 1.062132 1.140439 1.353277 1.545934 1.642138 22.343698 22.572337 31.440102 41.436431 41.506110 29.116439 29.117448 22.050087 15.958120 15.958121 2.514172 2.854381 1.821576 1.685641 1.881889 1.140623 1.669722 2.138589 1.551701 1.695062 2.286292 1.409405 2.405304 2.433731 1.733955 2.273855 1.582821 1.226733 1.697728 1.183295 2.488530 1.352474 1.454861 1.468276 1.503402 1.224320 2.054773 1.117536 2.242818 1.769471 2.860892 2.712916 2.859655 2.289950 1.887454 2.285115 2.711781 2.401411 2.828128 2.784016 2.717430 3.036316 3.288595 2.656088 2.757903 2.554455 2.950423 3.107896 4.828809 5.134016 57.407686 57.385722 80.074500 105.855518 105.844308 2.828445155884D+02 PT126.500S 2017-07-12T18:55:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O O N C C H H H H H -0.387625 -0.238785 -0.494268 -0.498679 0.166716 0.261689 0.260658 0.274969 0.275287 0.380039 0.00000 -1.02133 -0.94281 -0.81510 -0.66213 -0.55425 -0.46755 -0.45150 -0.42218 -0.40065 -0.39274 -0.34330 -0.33557 -0.28291 -0.24199 -0.19152 -0.05534 0.03119 0.05752 0.11620 0.12629 0.15380 0.16640 0.18516 0.19286 0.23775 0.27616 0.31654 0.31738 0.34889 0.38386 0.47130 0.49730 0.55103 0.56354 0.58904 0.61932 0.62948 0.70376 0.79122 0.79145 0.83437 0.89093 0.94157 0.97016 1.00735 1.06213 1.14044 1.35328 1.54593 1.64214 22.34370 22.57234 31.44010 41.43643 41.50611 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 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 -18.81613 -18.77467 -13.98437 -10.03905 -9.94858 -1.02133 -0.94281 -0.81510 -0.66213 -0.55425 -0.46755 -0.45150 -0.42218 -0.40065 -0.39274 -0.34330 -0.33557 -0.28291 -0.24199 -0.19152 -0.05534 0.03119 0.05752 0.11620 0.12629 0.15380 0.16640 0.18516 0.19286 0.23775 0.27616 0.31654 0.31738 0.34889 0.38386 0.47130 0.49730 0.55103 0.56354 0.58904 0.61932 0.62948 0.70376 0.79122 0.79145 0.83437 0.89093 0.94157 0.97016 1.00735 1.06213 1.14044 1.35328 1.54593 1.64214 22.34370 22.57234 31.44010 41.43643 41.50611 0.58055 0.00003 0.00000 -0.00001 0.00000 -0.09528 0.08881 0.00432 0.01848 0.01059 0.00002 0.00202 0.03019 0.00067 0.02877 -0.04086 -0.00017 -0.00001 -0.00382 0.00914 0.00005 0.05377 -0.00327 -0.01622 -0.00004 0.02814 -0.01542 0.00311 0.00020 0.02709 0.00009 0.01285 0.00019 -0.00540 0.00738 0.00698 -0.00773 0.01384 -0.00110 0.00002 -0.00199 -0.00006 0.01272 -0.00953 -0.00861 -0.00629 0.04677 -0.00770 -0.00002 -0.03146 0.00028 -0.00710 -0.01772 0.08836 0.11066 -0.00181 -0.00147 -0.00276 -1.57934 0.70765 0.45929 0.00004 0.00002 -0.00001 0.00002 -0.12657 0.11823 0.00579 0.02476 0.01409 0.00003 0.00292 0.04051 0.00090 0.03865 -0.05498 -0.00022 -0.00001 -0.00491 0.01208 0.00007 0.07208 -0.00422 -0.02178 -0.00005 0.03839 -0.02096 0.00506 0.00029 0.03547 0.00012 0.01842 0.00027 -0.00589 0.01210 0.00883 -0.01046 0.01803 -0.00117 0.00002 -0.00464 -0.00010 0.01818 -0.01474 -0.01331 -0.00978 0.07173 -0.01238 -0.00002 -0.04725 0.00041 -0.01400 -0.02951 0.14997 0.18580 0.00060 0.00023 0.00190 1.71977 -0.77226 0.00871 -0.00011 -0.00017 0.00027 -0.00019 0.36298 -0.34277 -0.01720 -0.07417 -0.04121 -0.00010 -0.01209 -0.12119 -0.00270 -0.11555 0.16777 0.00071 0.00003 0.00667 -0.03031 -0.00021 -0.19850 0.00561 0.06102 0.00014 -0.12392 0.06815 -0.03739 -0.00129 -0.07817 -0.00041 -0.08189 -0.00115 -0.02146 -0.09405 -0.00295 0.03241 -0.02623 -0.00721 -0.00006 0.05915 0.00089 -0.06856 0.09394 0.08446 0.06313 -0.44005 0.08764 -0.00001 0.26574 -0.00209 0.16924 0.23525 -1.33213 -1.63071 -0.00817 0.01426 0.00742 -0.40915 0.19298 -0.00686 0.00014 0.00049 -0.00013 -0.00007 0.30580 -0.29090 -0.01432 -0.07918 -0.05831 0.00005 0.00736 -0.15176 -0.00373 -0.16537 0.20170 0.00079 0.00001 0.12531 -0.12186 -0.00059 -0.85420 0.12773 0.25560 0.00043 -0.30854 0.18487 0.20404 0.00054 -0.70049 -0.00108 0.00361 -0.00092 0.47349 0.51319 -0.45935 0.13917 -0.59228 0.30134 0.00057 -0.11424 -0.00031 -0.45772 -0.16904 -0.14579 -0.02350 0.54218 -0.12068 0.00279 -0.27107 0.00360 -0.66473 -0.17876 2.38739 2.92169 -0.00021 -0.00027 -0.01754 0.45144 -0.22257 -0.00006 -0.00003 -0.00004 -0.00030 -0.00019 0.02024 0.01245 0.01998 0.21423 0.44292 -0.00161 -0.24041 -0.02126 -0.00423 -0.14839 0.06325 0.00128 -0.00143 0.11476 -0.07679 0.00056 0.23935 -0.03119 0.28394 0.00039 -0.37951 0.17929 -0.04127 -0.00389 -0.06127 -0.00065 -0.07559 -0.00173 -0.07186 -0.02706 0.27303 0.07417 0.07608 -0.14246 -0.00109 0.14061 0.00222 -0.17416 -0.54171 -0.47275 0.06617 0.26635 -0.08082 0.00138 0.09219 -0.00154 -0.29489 0.07464 -0.03247 -0.09929 0.01513 0.00474 0.00259 -0.00226 0.00404 -0.00153 0.00000 -0.00007 0.00014 -0.00005 -0.12972 0.09164 0.01201 0.03342 -0.03026 -0.00005 0.06067 -0.29117 -0.00477 -0.18193 0.46047 0.00154 -0.00071 -0.28698 0.04443 0.00073 0.26448 -0.07833 -0.01141 0.00121 0.20312 0.02138 -0.11673 -0.00064 0.09456 0.00093 0.00015 0.00068 0.25108 0.02758 -0.20907 0.03873 -0.50155 -0.06437 -0.00127 -0.37531 -0.00229 0.38528 -0.23525 -0.20766 -0.05171 -0.04423 -0.02489 -0.00075 0.25661 -0.00415 -0.14804 -0.05896 0.02202 -0.00276 -0.00450 0.00437 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57 58 59 60 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 N 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.13238 0.85938 0.95431 0.88647 0.98883 1.18738 1.26636 0.20103 0.41983 0.51811 1.13255 0.85915 0.97910 0.84722 1.30407 1.05573 1.01226 0.45495 0.21475 0.38083 1.15928 0.83126 0.83546 0.72981 1.06035 1.06980 0.95696 0.39736 0.33305 0.16426 1.17428 0.81431 0.73379 0.62410 0.79847 0.88781 0.96842 0.08311 0.11696 0.25673 1.17478 0.81398 0.82101 0.23323 0.85665 0.85133 0.69284 0.10780 0.08303 0.17659 0.50726 0.23644 0.50725 0.23654 0.50046 0.21462 0.50043 0.21448 0.47282 0.14818 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O O N C C H H H H H -0.414075 -0.240612 -0.537588 -0.457980 0.188749 0.256293 0.256205 0.284919 0.285089 0.379000 0.00000 -3.20748743e-01 1.71402353e-01 -1.86335192e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8153 0.4357 -0.0047 0.9244 -27.9548 -34.5625 -27.1921 -2.7337 -0.0200 -0.0213 1.9484 -4.6594 2.7110 -2.7337 -0.0200 -0.0213 -34.9244 4.5201 0.2591 7.6788 -12.6980 -0.0475 3.8123 -0.7618 0.1415 -0.0010 -324.6229 -150.2040 -34.3086 -23.9331 -0.1051 -1.8663 -0.2490 -0.2063 -0.0925 -87.4248 -56.8094 -26.8625 -0.0702 -0.0464 -1.6297 0 -284.0751866 4.596E-9 2.323E-4 1.4485511,-3.4641372,2.0155861,-2.032418,-0.0148886,-0.0158163 C01 [X(C2H5N1O2)] -0.3207487 0.1714024 -0.0018634 @ 0.000123949 -0.000331965 0.000070314 0.000083022 0.000580602 0.000070303 -0.000378244 -0.000172151 0.000009502 0.000445108 0.000194652 0.000109277 -0.000522106 -0.000534232 -0.000226205 -0.000035067 -0.000081107 -0.000035720 0.000005173 -0.000047455 0.000007375 0.000088146 0.000110107 0.000095368 0.000099014 0.000109739 -0.000098033 0.000091005 0.000171810 -0.000002183 70.0269 AuxInfo=1/0/N:4,5,3,1,2/CRV:2.3,5.1/rA:10OO1NCC3HHHHH/rB:;;s3;s1s2s4;s4;s4;s3;s3;s1;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000134627 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C2H5NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 70.0269 0 1 AuxInfo=1/0/N:4,5,3,1,2/CRV:2.3,5.1/rA:10OO1NCC3HHHHH/rB:;;s3;s1s2s4;s4;s4;s3;s3;s1;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26007.inp" -scrdir="/scratch/" chk=000134627-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000134627 1 2 3 4 5 6 7 8 9 10 16 16 14 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 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 (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| 0.000581 0.000231 0.011437 0.004296 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.700786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 174.8652703505 60 140 60 20 20 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 70.0269 AuxInfo=1/0/N:4,5,3,1,2/CRV:2.3,5.1/rA:10OO1NCC3HHHHH/rB:;;s3;s1s2s4;s4;s4;s3;s3;s1;/rC:;;;;;;;;;; 0.000000 2.327272 0.000000 3.741352 2.928943 0.000000 2.421908 2.495745 1.458390 0.000000 1.403858 1.249381 2.533234 1.538277 0.000000 2.627056 3.185681 2.113506 1.105890 2.148031 0.000000 2.632222 3.181872 2.113365 1.106014 2.147313 1.759866 0.000000 4.116680 2.986605 1.024352 2.096034 2.849804 2.450893 2.996796 0.000000 4.118754 2.980486 1.024362 2.095918 2.847832 2.996890 2.451444 1.689246 0.000000 0.996045 2.411976 4.492900 3.295430 1.975155 3.547213 3.550457 4.769797 4.770657 0.000000 C2H5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 70.0269 AuxInfo=1/0/N:4,5,3,1,2/CRV:2.3,5.1/rA:10OO1NCC3HHHHH/rB:;;s3;s1s2s4;s4;s4;s3;s3;s1;/rC:;;;;;;;;;; 9.7359135 3.7130613 2.7765130 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= 820 NPrTT= 4215 LenC2= 810 LenP2D= 3263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 6.13D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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= 60 60 60 60 60 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -283.909777201631 -283.957846543752 -0.048069342121 -283.993993027021 -0.036146483269 -283.649666277128 0.344326749893 -284.045465112012 -0.395798834883 -284.070324406637 -0.024859294625 -284.074967179250 -0.004642772613 -284.075160722449 -0.000193543199 -284.075166668723 -0.000005946274 -284.075185898474 -0.000019229750 -284.075185845697 0.000000052777 -284.075185923439 -0.000000077742 -284.075185929079 -0.000000005640 -284.075185931224 -0.000000002145 -284.075185931349 -0.000000000125 -284.075185931354 -0.000000000004 -284.075185931353 0.000000000000 -284.075185931 17 2.828445333912e+02 -1.016544711158e+03 2.747597214854e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2587337. IVT= 30190 IEndB= 30190 NGot= 402653184 MDV= 400947630 LenX= 400947630 LenY= 400943589 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= 1830 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 402653020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2558525. 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.42D-15 3.03D-09 XBig12= 5.44D+01 4.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.42D-15 3.03D-09 XBig12= 2.88D+01 1.55D+00. 30 vectors produced by pass 2 Test12= 2.42D-15 3.03D-09 XBig12= 5.78D-02 4.41D-02. 30 vectors produced by pass 3 Test12= 2.42D-15 3.03D-09 XBig12= 2.37D-05 8.21D-04. 16 vectors produced by pass 4 Test12= 2.42D-15 3.03D-09 XBig12= 2.03D-09 9.14D-06. 3 vectors produced by pass 5 Test12= 2.42D-15 3.03D-09 XBig12= 1.23D-13 8.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 139 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 34.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 41.094 -2.303 37.494 -0.006 0.006 25.509 57.912 -8.934 76.842 -0.016 0.026 38.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT74.200S 2017-07-12T18:56:19.000+02:00 -18.81613 -18.77467 -13.98436 -10.03905 -9.94858 -1.02133 -0.94281 -0.81510 -0.66213 -0.55424 -0.46755 -0.45150 -0.42218 -0.40065 -0.39274 -0.34330 -0.33557 -0.28291 -0.24199 -0.19152 -0.05534 0.03119 0.05753 0.11620 0.12629 0.15380 0.16641 0.18516 0.19286 0.23776 0.27616 0.31654 0.31738 0.34889 0.38387 0.47130 0.49731 0.55104 0.56354 0.58904 0.61932 0.62948 0.70377 0.79122 0.79145 0.83438 0.89093 0.94158 0.97016 1.00735 1.06213 1.14044 1.35328 1.54593 1.64213 22.34370 22.57234 31.44011 41.43643 41.50611 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O O N C C H H H H H -0.414075 -0.240618 -0.537592 -0.457975 0.188758 0.256294 0.256205 0.284917 0.285087 0.378999 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O O N C C -0.035076 -0.240618 0.032412 0.054524 0.188758 0.00000 3.25492168e-01 -1.62226277e-01 -2.12409021e-03 4.10937327e+01 -2.30318348e+00 3.74937299e+01 -5.63334978e-03 6.37529983e-03 2.55085980e+01 0.0006 0.0007 0.0008 1.6944 10.1029 20.0186 60.9972 212.0581 236.7826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.6088 212.0299 236.7825 433.3221 486.4286 588.0641 632.9029 662.3309 815.0667 890.9436 1027.0594 1146.0776 1151.9384 1254.3181 1326.1797 1345.0040 1429.9805 1659.6522 1668.2646 3006.9353 3060.3856 3471.6760 3506.4757 3590.8939 1.9712 1.1989 4.1069 4.6339 1.7082 3.1661 1.3432 1.7705 4.6215 1.4958 2.8923 3.5461 1.2881 1.6727 1.2027 1.5479 1.0938 1.1130 7.0194 1.0614 1.1007 1.0457 1.0642 1.0971 0.0043 0.0318 0.1357 0.5127 0.2381 0.6451 0.3170 0.4576 1.8089 0.6996 1.7976 2.7443 1.0070 1.5506 1.2463 1.6498 1.3179 1.8063 11.5102 5.6544 6.0740 7.4259 7.7091 8.3347 5.5578 53.7212 16.3226 46.3334 49.1519 12.2388 137.3831 301.4222 17.5958 5.7947 258.1044 2.4035 0.0287 11.1536 0.0004 12.4630 34.5975 11.9197 240.2932 18.1326 10.1424 1.7502 12.2661 4.1652 8 8 7 6 6 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 -0.11 0.00 0.00 0.12 0.00 0.00 -0.16 0.00 0.00 -0.03 -0.05 0.25 -0.36 0.05 -0.25 -0.36 0.02 0.36 0.35 -0.03 -0.36 0.35 0.00 0.00 0.16 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 0.05 0.09 -0.07 0.13 -0.09 0.07 0.13 0.41 0.50 0.18 -0.41 -0.50 0.18 0.00 0.00 -0.14 -0.12 -0.08 0.00 0.27 0.13 0.00 -0.16 -0.23 0.00 0.02 0.11 0.00 0.02 0.15 0.00 0.15 0.10 0.01 0.16 0.10 -0.01 -0.46 -0.36 -0.02 -0.44 -0.34 0.02 -0.01 -0.25 0.01 0.28 0.15 0.00 0.15 -0.13 0.00 -0.26 0.03 0.00 -0.21 0.02 0.00 0.04 -0.12 0.00 -0.29 0.01 0.00 -0.28 0.02 0.01 -0.35 -0.02 -0.01 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