Gaussian 09 GINC-KIMIK2132 CBGUSER 000080177 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.94359999999995 0 1 AuxInfo=1/0/N:8,6,7,1,2,5,4,3/E:(4,5)/CRV:1.2,3.3,6.2,7.1,8.1/rA:9ClClO1O1N2CC3C2H/rB:;;;;s1s2;s3s5s6;s4s5;s6;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14536.inp" -scrdir="/scratch/" chk=000080177.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 000080177 1 2 3 4 5 6 7 8 9 35 35 16 16 14 12 12 12 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 3 3 0 0 2 0 0 0 1 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 1 2 3 4 5 5 6 6 6 6 7 8 7 8 7 9 1.7694 1.7694 1.2317 1.1763 1.3815 1.1735 1.5125 1.0935 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 7 1 1 1 2 2 7 3 3 5 5 6 6 6 6 6 6 7 7 7 8 2 7 9 7 9 9 5 6 6 117.3563 111.3617 108.2483 108.6745 108.2631 108.6687 111.6478 126.2237 121.4893 112.287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A11 A12 4 4 8 8 5 5 3 3 -1 -2 180.2752 estimate D2E/DX2|estimate D2E/DX2 179.9886 D1 D2 D3 D4 D5 D6 D7 D8 8 8 1 1 2 2 9 9 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 6 3 5 3 5 3 5 -0.0744 -179.9919 -60.4172 119.5047 60.4264 -119.6517 -179.9942 -0.0723 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 38 100 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 9 9 9 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= 1711 NPrTT= 8425 LenC2= 1540 LenP2D= 5361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.50D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00601 0.01933 0.04287 0.04978 0.05815 0.07657 0.09745 0.13626 0.15024 0.19471 0.23443 0.24443 0.25206 0.27004 0.28733 0.31640 0.34596 0.49291 0.88483 0.98217 1.17019 RFO step: Lambda=-6.64398714D-06 EMin= 6.00642322D-03 1 2 3 0.00212066 0.00000401 0.00000000 0.00000323 0.00000152 0.00000152 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 3.51357 3.51334 2.34975 2.27768 2.67602 2.33688 2.89725 2.06914 2.46369 1.94425 1.90698 1.87118 1.90737 1.87136 1.96290 2.17165 2.19096 1.92058 3.26699 3.14161 0.00067 -3.14145 -1.06828 2.07384 1.06313 -2.07793 3.13926 -0.00180 -0.00035 -0.00038 0.00114 0.00009 -0.00034 0.00109 0.00052 0.00015 0.00037 0.00027 -0.00007 0.00008 -0.00006 0.00008 -0.00030 -0.00005 -0.00015 0.00020 0.00002 -0.00001 -0.00001 0.00002 -0.00011 -0.00014 0.00014 0.00010 0.00002 -0.00002 -0.00136 -0.00135 0.00078 -0.00026 0.00051 0.00089 0.00099 0.00030 -0.00308 0.00112 -0.00012 0.00024 -0.00009 0.00025 -0.00138 0.00004 -0.00078 0.00074 -0.00075 0.00010 0.00092 -0.00107 -0.00179 0.00023 -0.00054 0.00148 -0.00115 0.00087 -0.00090 -0.00098 0.00087 0.00034 -0.00224 -0.00042 0.00106 0.00022 0.00695 0.00117 -0.00003 0.00008 0.00006 0.00013 -0.00138 -0.00024 -0.00051 0.00075 0.00063 -0.00007 -0.00058 0.00071 -0.00069 -0.00200 0.00077 -0.00055 0.00010 -0.00122 -0.00226 -0.00233 0.00165 0.00008 -0.00172 0.00047 0.00204 0.00051 0.00388 0.00229 -0.00015 0.00032 -0.00003 0.00038 -0.00276 -0.00020 -0.00129 0.00149 -0.00013 0.00003 0.00033 -0.00035 -0.00247 -0.00178 0.00023 0.00093 -0.00104 -0.00035 3.51131 3.51102 2.35140 2.27775 2.67430 2.33735 2.89929 2.06965 2.46756 1.94653 1.90683 1.87150 1.90734 1.87174 1.96014 2.17144 2.18967 1.92207 3.26687 3.14164 0.00100 3.14138 -1.07075 2.07207 1.06336 -2.07700 3.13821 -0.00215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001138 0.000360 0.006231 0.002121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.950356e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 4 5 5 6 6 6 6 7 8 7 8 7 9 1.8593 1.8592 1.2434 1.2053 1.4161 1.2366 1.5332 1.0949 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0011|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0011|-DE/DX = 0.0005|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 7 1 1 1 2 2 7 3 3 5 5 6 6 6 6 6 6 7 7 7 8 2 7 9 7 9 9 5 6 6 141.1589 111.3971 109.2619 107.2107 109.2843 107.2209 112.466 124.4261 125.533 110.0409 -DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002 A11 4 8 5 3 -1 187.185 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 8 8 1 1 2 2 9 5 5 6 6 6 6 6 7 7 7 7 7 7 7 3 6 3 5 3 5 3 0.0381 180.0081 -61.2081 118.8224 60.9127 -119.0569 179.8661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 152.94359999999995 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S 0.74385 1.22400 0.97433 1.01148 1.09250 0.91033 1.79754 1.78820 1.80219 0.22757 0.22827 0.22700 0.85892 0.74118 0.92085 0.83750 0.59521 0.90427 0.74385 1.22400 0.97433 1.01148 1.09249 0.91032 1.79752 1.78820 1.80221 0.22757 0.22827 0.22699 0.85867 0.74124 0.92107 0.83706 0.59526 0.90465 1.13255 0.85909 0.98519 0.84231 1.33110 0.97804 1.06406 0.41971 0.33082 0.18403 1.13261 0.85899 1.00012 0.81586 1.09078 1.16307 1.11007 0.19268 0.36594 0.32511 1.15939 0.83057 0.87357 0.59454 0.95762 1.03906 1.08517 -0.10286 0.30910 0.27519 1.17437 0.81389 0.72259 0.94683 0.85322 0.76899 0.98981 0.14136 0.06887 0.31367 1.17451 0.81410 0.79941 0.20498 0.89415 0.74426 0.86696 0.00176 0.18947 0.06064 1.17444 0.81402 0.80151 0.17336 0.95535 0.81718 0.79495 0.05523 0.11812 0.14017 0.50715 0.13087 -0.5300 -0.0018 2.6475 2.7000 -62.8229 -57.3004 -60.4582 0.0011 -0.1453 0.0061 -2.6290 2.8934 -0.2644 0.0011 -0.1453 0.0061 -93.6203 0.0286 2.6580 -36.0904 -0.0009 3.5141 -33.2164 -0.0026 -3.9040 -0.0020 -1487.1252 -357.6871 -164.1534 0.0506 -30.5183 0.0084 -0.0495 -4.2416 -0.0616 -282.9580 -254.6081 -89.3839 -0.0205 -9.1806 -0.0149 0 0 0 0 0 0 0 0 0 152.94359999999995 AuxInfo=1/0/N:8,6,7,1,2,5,4,3/E:(4,5)/CRV:1.2,3.3,6.2,7.1,8.1/rA:9ClClO1O1N2CC3C2H/rB:;;;;s1s2;s3s5s6;s4s5;s6;/rC:;;;;;;;;; 0.000000 3.071777 0.000000 3.259749 3.257723 0.000000 6.045839 6.049112 4.125979 0.000000 3.745447 3.747908 2.354223 2.437122 0.000000 1.859299 1.859181 2.472359 4.854238 2.417417 0.000000 2.772780 2.773058 1.243433 3.684905 1.416091 1.533157 0.000000 4.889964 4.892856 3.092380 1.205294 1.236626 3.653400 2.502498 0.000000 2.420873 2.420909 3.353639 4.757281 2.457579 1.094939 2.198284 3.624326 0.000000 2.2706645 0.7296265 0.6316877 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= 96 96 96 96 96 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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= 1711 NPrTT= 8425 LenC2= 1530 LenP2D= 5274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.13D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 96 96 96 96 96 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -1239.46571150113 -1239.28943509762 0.176276403512 -1239.58165407058 -0.292218972968 -1239.57556759826 0.006086472322 -1239.60690051529 -0.031332917024 -1239.63651177235 -0.029611257065 -1239.63748890282 -0.000977130467 -1239.63763962573 -0.000150722916 -1239.63764518643 -0.000005560697 -1239.63781363566 -0.000168449227 -1239.63781354032 0.000000095333 -1239.63781365041 -0.000000110081 -1239.63781381564 -0.000000165231 -1239.63781385995 -0.000000044316 -1239.63781386233 -0.000000002378 -1239.63781386260 -0.000000000267 -1239.63781386262 -0.000000000018 -1239.63781386261 0.000000000005 -1239.63781386 18 1.236665855336e+03 -3.900965858349e+03 9.419521923883e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736570. IVT= 48752 IEndB= 48752 NGot= 4160749568 MDV= 4148932291 LenX= 4148932291 LenY= 4148922246 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08527967e-01 -7.03086155e-04 1.04160312e+00 1 2 3 4 5 6 7 8 9 17 17 8 8 7 6 6 6 1 0.020041746 -0.035074929 -0.007044903 0.020089673 0.035072826 -0.007005244 -0.010975940 0.000091720 -0.026131384 -0.043522456 0.000007679 -0.011049817 0.108799314 -0.000039749 0.053603923 -0.019886707 0.000039012 0.020868063 0.048961389 -0.000135200 0.005613537 -0.122923953 0.000049281 -0.030583773 -0.000583067 -0.000010639 0.001729599 0.122923953 0.038587723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1239.67018512198 -1239.67035595745 -0.000170835469 -1239.67035012460 0.000005832849 -1239.67035752330 -0.000007398700 -1239.67035897417 -0.000001450866 -1239.67041701003 -0.000058035866 -1239.67041656210 0.000000447933 -1239.67041709766 -0.000000535555 -1239.67041716022 -0.000000062563 -1239.67041719140 -0.000000031181 -1239.67041719533 -0.000000003927 -1239.67041719565 -0.000000000324 -1239.67041719566 -0.000000000007 -1239.67041719566 -0.000000000003 -1239.67041720 14 1.235741768308e+03 -3.854914470675e+03 9.195714168691e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736570. IVT= 48752 IEndB= 48752 NGot= 4160749568 MDV= 4148932291 LenX= 4148932291 LenY= 4148922246 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 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 -100.735539 -100.735526 -18.875140 -18.816695 -14.091101 -10.096140 -10.087769 -10.051657 -9.214021 -9.213996 -7.040639 -7.040627 -7.026118 -7.026104 -7.025143 -7.025129 -1.075116 -1.030487 -0.927470 -0.848699 -0.775901 -0.722060 -0.621217 -0.516823 -0.483555 -0.474752 -0.464571 -0.439699 -0.431812 -0.425331 -0.390328 -0.332079 -0.311728 -0.307142 -0.296455 -0.292576 -0.289357 -0.273176 -0.146070 -0.086683 -0.080179 -0.039517 0.009955 0.015050 0.078855 0.119282 0.159099 0.199535 0.209385 0.248236 0.259294 0.274409 0.279985 0.318155 0.322194 0.347400 0.412700 0.443447 0.522535 0.529217 0.549180 0.557364 0.595272 0.597362 0.671444 0.680442 0.693948 0.698821 0.716070 0.720517 0.743863 0.767779 0.773883 0.807465 0.856544 0.920687 0.934167 0.990708 1.132867 1.238612 1.528416 1.594462 5.842175 5.854483 5.860569 5.869290 5.876912 5.887047 8.571142 8.652416 22.286888 22.326370 22.487594 31.404941 41.390190 41.463299 217.444289 217.525032 137.017036 137.017037 29.117053 29.116453 22.044247 15.953138 15.959049 15.957959 21.398511 21.398534 20.478741 20.478760 20.497785 20.497807 20.499047 20.499060 2.799308 2.575739 2.322319 2.333175 3.158410 2.160633 2.266758 1.507102 2.603268 1.555829 1.832595 1.936990 1.998594 2.243270 2.079168 2.180562 2.202434 2.357650 2.463331 2.395626 2.549872 2.418035 2.338874 2.677956 2.543512 2.550105 2.475030 2.292803 1.549807 1.854834 1.450586 1.114754 1.236447 2.055166 1.436812 2.102773 2.089147 1.409076 2.310396 1.689628 2.637366 3.338086 2.589740 2.209150 2.232061 3.044848 2.627848 3.069224 3.254967 2.991737 2.936848 2.692894 2.800134 3.011105 2.797479 2.859935 2.752253 4.384276 3.120049 2.931999 3.737361 3.329628 2.802518 3.791293 4.933781 5.104318 16.525779 16.513773 16.552001 16.517395 16.518219 16.579881 34.754145 34.761367 57.406620 57.406216 57.382401 80.069843 105.846496 105.846298 561.665201 561.752977 1.235741768308D+03 PT368.800S 2017-06-12T01:41:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl O O N C C C H 0.114827 0.114821 -0.126902 -0.055239 -0.021364 -0.793581 0.249775 0.155678 0.361984 0.00000 -10.09614 -10.08777 -10.05166 -9.21402 -9.21400 -7.04064 -7.04063 -7.02612 -7.02610 -7.02514 -7.02513 -1.07512 -1.03049 -0.92747 -0.84870 -0.77590 -0.72206 -0.62122 -0.51682 -0.48355 -0.47475 -0.46457 -0.43970 -0.43181 -0.42533 -0.39033 -0.33208 -0.31173 -0.30714 -0.29645 -0.29258 -0.28936 -0.27318 -0.14607 -0.08668 -0.08018 -0.03952 0.00995 0.01505 0.07886 0.11928 0.15910 0.19954 0.20939 0.24824 0.25929 0.27441 0.27998 0.31815 0.32219 0.34740 0.41270 0.44345 0.52254 0.52922 0.54918 0.55736 0.59527 0.59736 0.67144 0.68044 0.69395 0.69882 0.71607 0.72052 0.74386 0.76778 0.77388 0.80747 0.85654 0.92069 0.93417 0.99071 1.13287 1.23861 1.52842 1.59446 5.84217 5.85448 5.86057 5.86929 5.87691 5.88705 8.57114 8.65242 22.28689 22.32637 22.48759 31.40494 41.39019 41.46330 217.44429 217.52503 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 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 -100.73554 -100.73553 -18.87514 -18.81670 -14.09110 -10.09614 -10.08777 -10.05166 -9.21402 -9.21400 -7.04064 -7.04063 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-0.24307 0.24272 0.00339 0.00691 -1.60093 -0.00809 -0.37239 -0.00079 0.80205 0.26063 -0.70138 -0.00628 0.13786 0.44708 -2.38415 0.04110 -0.72310 -2.41525 -1.08021 0.05139 0.19056 0.23898 0.00044 0.01078 0.17463 -0.00010 -0.00004 -0.11294 0.00016 -0.11816 0.00450 -0.17660 -0.04542 -0.00664 0.02361 -0.02132 0.00003 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S 0.74387 1.22398 0.97464 1.01162 1.09517 0.91641 1.79618 1.78708 1.80328 0.22791 0.22872 0.22722 0.83856 0.72217 0.93106 0.83104 0.62567 0.94839 0.74387 1.22398 0.97464 1.01162 1.09517 0.91640 1.79613 1.78712 1.80329 0.22792 0.22872 0.22722 0.83801 0.72266 0.93116 0.83017 0.62633 0.94851 1.13260 0.85905 0.98994 0.84671 1.32866 0.97008 1.05563 0.41775 0.32957 0.18306 1.13267 0.85895 1.00166 0.82921 1.05124 1.14332 1.14736 0.18435 0.37287 0.37079 1.15933 0.83090 0.85490 0.58907 0.93825 1.04411 1.07600 -0.10441 0.35963 0.31401 1.17460 0.81388 0.72957 0.92002 0.80740 0.72323 0.97839 0.13394 0.09710 0.26421 1.17460 0.81422 0.80053 0.22293 0.85881 0.74055 0.86522 0.03450 0.17509 0.04912 1.17451 0.81440 0.79491 0.22548 0.94073 0.78296 0.78450 0.06478 0.12345 0.13780 0.50442 0.14103 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl O O N C C C H 0.067029 0.067096 -0.113047 -0.092422 -0.061778 -0.642334 0.264426 0.156482 0.354548 0.00000 -2.15866165e-01 -9.53594563e-04 9.12689531e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5487 -0.0024 2.3198 2.3838 -65.4448 -57.5907 -60.6570 -0.0022 1.7528 0.0133 -4.2140 3.6401 0.5738 -0.0022 1.7528 0.0133 -93.0386 0.0698 -0.9762 -37.6622 0.0417 -6.6029 -38.1222 -0.0013 -6.0401 0.0014 -1707.7650 -389.2149 -190.1523 -0.0424 -6.3992 -0.0585 0.0842 -5.8304 0.1017 -313.4777 -292.4446 -99.5133 0.0347 -7.6352 -0.0271 0 -1239.6704172 3.825E-9 5.801E-4 -3.1329858,2.7063482,0.4266376,-0.0016639,1.3031973,0.0098631 C01 [X(C3H1Cl2N1O2)] -0.2158662 -0.0009536 0.9126895 @ -0.000300052 0.000213157 0.000098162 -0.000307892 -0.000232998 0.000100355 0.000053091 -0.000026090 -0.001137892 -0.000088937 0.000004989 0.000014001 0.001252648 -0.000018594 -0.000443790 0.001394012 -0.000002211 -0.000204102 -0.000778932 0.000072491 0.001425211 -0.001011170 -0.000011026 0.000049060 -0.000212767 0.000000283 0.000098995 152.94359999999995 AuxInfo=1/0/N:8,6,7,1,2,5,4,3/E:(4,5)/CRV:1.2,3.3,6.2,7.1,8.1/rA:9ClClO1O1N2CC3C2H/rB:;;;;s1s2;s3s5s6;s4s5;s6;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000080177 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C3HCl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.94359999999995 0 1 AuxInfo=1/0/N:8,6,7,1,2,5,4,3/E:(4,5)/CRV:1.2,3.3,6.2,7.1,8.1/rA:9ClClO1O1N2CC3C2H/rB:;;;;s1s2;s3s5s6;s4s5;s6;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3080.inp" -scrdir="/scratch/" chk=000080177-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080177 1 2 3 4 5 6 7 8 9 35 35 16 16 14 12 12 12 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 3 3 0 0 2 0 0 0 1 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| 0.001426 0.000580 0.011819 0.004196 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.610578e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 459.9308588799 98 220 98 38 38 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 152.94359999999995 AuxInfo=1/0/N:8,6,7,1,2,5,4,3/E:(4,5)/CRV:1.2,3.3,6.2,7.1,8.1/rA:9ClClO1O1N2CC3C2H/rB:;;;;s1s2;s3s5s6;s4s5;s6;/rC:;;;;;;;;; 0.000000 3.071776 0.000000 3.259750 3.257724 0.000000 6.045840 6.049112 4.125979 0.000000 3.745448 3.747909 2.354223 2.437122 0.000000 1.859299 1.859180 2.472360 4.854238 2.417417 0.000000 2.772781 2.773058 1.243432 3.684905 1.416091 1.533157 0.000000 4.889964 4.892856 3.092380 1.205294 1.236625 3.653400 2.502498 0.000000 2.420873 2.420909 3.353640 4.757282 2.457580 1.094939 2.198285 3.624327 0.000000 C3HCl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 152.94359999999995 AuxInfo=1/0/N:8,6,7,1,2,5,4,3/E:(4,5)/CRV:1.2,3.3,6.2,7.1,8.1/rA:9ClClO1O1N2CC3C2H/rB:;;;;s1s2;s3s5s6;s4s5;s6;/rC:;;;;;;;;; 2.2706651 0.7296264 0.6316877 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= 1711 NPrTT= 8425 LenC2= 1530 LenP2D= 5274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.13D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 95 95 95 95 96 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -1239.49314053777 -1239.12546414396 0.367676393809 -1239.41357109308 -0.288106949121 -1239.66482865048 -0.251257557399 -1239.66839571825 -0.003567067772 -1239.66941167820 -0.001015959947 -1239.67006482411 -0.000653145906 -1239.67035304537 -0.000288221261 -1239.67035815868 -0.000005113306 -1239.67035918932 -0.000001030641 -1239.67041714682 -0.000057957502 -1239.67041728276 -0.000000135942 -1239.67041727742 0.000000005338 -1239.67041728120 -0.000000003779 -1239.67041728768 -0.000000006477 -1239.67041728779 -0.000000000111 -1239.67041728782 -0.000000000036 -1239.67041728782 0.000000000002 -1239.67041729 18 1.235741768524e+03 -3.854914448634e+03 9.195714039423e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736530. IVT= 48712 IEndB= 48712 NGot= 939524096 MDV= 927706859 LenX= 927706859 LenY= 927696814 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= 4851 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 939523904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12689260. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 7.60D-15 3.33D-09 XBig12= 2.06D+02 8.66D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.60D-15 3.33D-09 XBig12= 2.20D+02 4.24D+00. 27 vectors produced by pass 2 Test12= 7.60D-15 3.33D-09 XBig12= 1.35D+00 1.98D-01. 27 vectors produced by pass 3 Test12= 7.60D-15 3.33D-09 XBig12= 4.94D-03 1.19D-02. 27 vectors produced by pass 4 Test12= 7.60D-15 3.33D-09 XBig12= 2.47D-06 2.81D-04. 9 vectors produced by pass 5 Test12= 7.60D-15 3.33D-09 XBig12= 1.47D-09 5.64D-06. 3 vectors produced by pass 6 Test12= 7.60D-15 3.33D-09 XBig12= 2.53D-13 1.48D-07. 1 vectors produced by pass 7 Test12= 7.60D-15 3.33D-09 XBig12= 1.76D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 148 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.644 -0.030 55.873 6.604 -0.009 42.150 196.145 -0.107 103.268 24.129 -0.077 87.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT130.199S 2017-06-12T01:42:34.000+02:00 -100.73554 -100.73553 -18.87514 -18.81669 -14.09110 -10.09614 -10.08777 -10.05166 -9.21402 -9.21400 -7.04064 -7.04063 -7.02612 -7.02610 -7.02514 -7.02513 -1.07512 -1.03049 -0.92747 -0.84870 -0.77590 -0.72206 -0.62122 -0.51682 -0.48355 -0.47475 -0.46457 -0.43970 -0.43181 -0.42533 -0.39033 -0.33208 -0.31173 -0.30714 -0.29645 -0.29258 -0.28936 -0.27318 -0.14607 -0.08668 -0.08018 -0.03952 0.00995 0.01505 0.07886 0.11928 0.15910 0.19954 0.20939 0.24824 0.25929 0.27441 0.27998 0.31816 0.32219 0.34740 0.41270 0.44345 0.52254 0.52922 0.54918 0.55736 0.59527 0.59736 0.67144 0.68044 0.69395 0.69882 0.71607 0.72052 0.74386 0.76778 0.77388 0.80746 0.85654 0.92069 0.93417 0.99071 1.13287 1.23861 1.52842 1.59446 5.84217 5.85448 5.86057 5.86929 5.87691 5.88705 8.57114 8.65242 22.28689 22.32637 22.48759 31.40494 41.39019 41.46330 217.44429 217.52503 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl O O N C C C H 0.067029 0.067097 -0.113049 -0.092423 -0.061778 -0.642337 0.264430 0.156481 0.354549 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl O O N C C C 0.067029 0.067097 -0.113049 -0.092423 -0.061778 -0.287788 0.264430 0.156481 0.00000 -2.14161091e-01 1.50493773e-03 -9.13088535e-01 9.56439481e+01 -3.04059390e-02 5.58728482e+01 6.60367796e+00 -9.33229968e-03 4.21502389e+01 -27.1335 -9.5869 -8.4224 -1.2268 -0.0014 0.0006 0.0009 94.4493 104.7462 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.9459 94.4480 104.7431 189.9380 205.0586 237.9616 337.0228 507.9968 551.3603 608.4556 637.8496 701.1592 744.6510 805.0631 1029.5867 1200.7320 1236.5076 1422.5935 1640.1826 2255.4785 3156.6450 17.7542 13.7349 15.8865 18.5264 21.3539 13.6308 19.2323 12.2184 12.7360 13.2720 11.7078 7.2563 9.8774 10.8228 3.2788 1.0640 1.4813 12.5738 11.3754 12.7055 1.0897 0.0076 0.0722 0.1027 0.3938 0.5290 0.4548 1.2871 1.8577 2.2812 2.8950 2.8065 2.1018 3.2270 4.1328 2.0478 0.9038 1.3344 14.9926 18.0303 38.0819 6.3973 0.0270 0.2488 0.5393 1.4507 0.4689 1.1162 0.9942 0.4173 8.0069 119.9501 58.8760 68.1757 38.0528 64.7804 198.5953 9.1944 13.2916 165.7910 181.2470 1158.2988 2.4047 17 17 8 8 7 6 6 6 1 0.28 -0.04 0.17 -0.28 -0.05 -0.17 0.00 0.55 0.00 0.00 -0.43 0.00 0.00 -0.11 0.00 0.00 0.20 0.00 0.00 0.25 0.00 0.00 -0.26 0.00 0.00 0.34 0.00 0.04 -0.01 0.12 0.04 0.01 0.12 -0.24 0.00 -0.33 0.01 0.00 0.56 0.01 0.00 -0.47 0.09 0.00 -0.11 -0.05 0.00 -0.34 0.02 0.00 0.02 0.31 0.00 -0.17 -0.13 0.00 0.11 0.13 0.00 -0.11 0.00 0.39 0.00 0.00 0.48 0.00 0.00 -0.73 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.30 0.16 -0.14 -0.29 0.16 0.14 0.00 -0.47 0.00 0.00 0.20 0.00 0.00 -0.49 0.00 0.00 0.30 0.00 0.00 -0.10 0.00 0.00 -0.20 0.00 0.00 0.31 0.00 -0.33 0.29 0.07 -0.33 -0.29 0.07 0.40 0.00 -0.10 0.29 0.00 0.02 0.27 0.00 -0.06 0.15 0.00 -0.11 0.25 0.00 -0.10 0.28 0.00 -0.02 0.26 0.00 -0.13 0.01 -0.12 0.14 0.01 0.12 0.14 0.56 0.00 -0.26 -0.24 0.00 -0.10 -0.23 0.00 0.18 -0.02 0.00 -0.31 0.03 0.00 -0.26 -0.23 0.00 0.07 0.20 0.00 -0.37 0.17 0.40 -0.01 0.18 -0.40 -0.01 -0.05 0.00 -0.08 -0.35 0.00 -0.04 -0.29 0.00 0.13 0.21 0.00 0.09 -0.07 0.00 -0.08 -0.32 0.00 0.05 0.46 0.00 0.02 0.01 0.01 -0.01 0.01 -0.01 -0.01 0.29 0.00 0.17 -0.15 0.00 0.29 -0.03 0.00 -0.12 -0.07 0.00 0.17 -0.03 0.00 0.17 -0.08 0.00 -0.79 -0.16 0.00 0.20 -0.03 -0.03 0.00 0.03 -0.03 0.00 0.00 -0.01 0.00 0.00 0.32 0.00 0.00 0.35 0.00 0.00 0.10 0.00 0.00 0.13 0.00 0.00 -0.86 0.00 0.00 0.03 0.00 0.12 0.15 0.03 -0.12 0.15 -0.03 0.00 0.17 0.00 0.00 0.04 0.00 0.00 0.19 0.00 0.00 -0.65 0.00 0.00 -0.60 0.00 0.00 -0.12 0.00 0.00 -0.25 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.02 -0.32 0.00 -0.11 0.07 0.00 0.13 0.02 0.00 0.62 0.14 0.00 -0.34 0.15 0.00 -0.11 0.09 0.00 -0.39 0.16 0.00 -0.35 -0.07 -0.08 -0.05 -0.07 0.08 -0.05 -0.01 0.00 -0.11 -0.11 0.00 0.00 -0.03 0.00 0.05 0.49 0.00 0.41 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