Gaussian 09 GINC-KIMIK2069 CBGUSER 000138345 EM64L-G09RevD.01 12-Jul-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 68.0971 0 1 AuxInfo=1/0/N:3,2,4,1/CRV:3.3,4.1/rA:10S1CCC3HHHHHH/rB:;s2;s1s2;s2;s2;s3;s3;s3;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24198.inp" -scrdir="/scratch/" chk=000138345.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 000138345 1 2 3 4 5 6 7 8 9 10 32 12 12 12 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 2 2 2 3 3 3 4 4 3 4 5 6 7 8 9 10 1.6732 1.5186 1.5088 1.0956 1.095 1.095 1.0943 1.0953 1.1036 estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 7 7 8 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 6 5 6 6 7 8 9 8 9 9 2 10 10 110.0011 109.4428 110.0201 107.6176 111.6537 108.0334 110.9831 110.4263 111.1103 108.3072 107.6663 108.2336 122.1174 121.7869 116.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 8 9 7 8 9 7 8 9 1 10 1 10 1 10 61.8598 -178.0192 -57.9075 179.8977 -59.9813 60.1304 -61.5457 58.5752 178.687 -117.5765 62.603 123.2634 -56.557 4.8688 -174.9516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 100 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= 3842 LenC2= 807 LenP2D= 3016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 5.11D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00489 0.03604 0.04285 0.05500 0.05641 0.05738 0.07965 0.12869 0.14594 0.15995 0.16018 0.16109 0.21037 0.21520 0.30164 0.32722 0.33615 0.34118 0.34230 0.34300 0.34630 0.36543 0.41262 RFO step: Lambda=-8.60314478D-09. 1 2 0.00080667 0.00000041 0.00000039 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3.16786 2.94031 2.84526 2.10104 2.08517 2.08581 2.08664 2.08880 2.08866 1.94654 1.89076 1.93609 1.88679 1.92028 1.88127 1.93187 1.92137 1.94403 1.89068 1.88789 1.88645 2.20006 2.07666 2.00631 1.10728 -3.08613 -0.99385 -3.10143 -1.01166 1.08062 -1.03987 1.04990 -3.14099 -2.11771 1.00430 2.08865 -1.07253 0.03843 -3.12274 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00032 0.00014 0.00003 0.00003 0.00002 0.00003 0.00002 0.00001 0.00012 0.00014 0.00017 -0.00019 -0.00017 -0.00010 0.00010 0.00009 0.00005 -0.00011 -0.00005 -0.00008 -0.00006 0.00002 0.00004 -0.00047 -0.00049 -0.00050 -0.00054 -0.00055 -0.00057 -0.00047 -0.00048 -0.00049 -0.00112 -0.00075 -0.00125 -0.00089 -0.00093 -0.00057 0.00001 0.00004 -0.00007 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00004 -0.00003 0.00006 -0.00006 0.00001 -0.00003 0.00002 0.00000 0.00007 -0.00005 -0.00001 -0.00054 -0.00057 -0.00061 -0.00056 -0.00060 -0.00063 -0.00060 -0.00063 -0.00067 -0.00018 -0.00029 -0.00017 -0.00028 -0.00014 -0.00025 -0.00002 -0.00028 0.00007 0.00006 0.00004 0.00005 0.00004 0.00003 0.00001 0.00014 0.00014 0.00018 -0.00021 -0.00013 -0.00012 0.00015 0.00003 0.00005 -0.00013 -0.00003 -0.00008 0.00001 -0.00003 0.00003 -0.00101 -0.00106 -0.00111 -0.00110 -0.00115 -0.00120 -0.00107 -0.00111 -0.00116 -0.00130 -0.00105 -0.00142 -0.00116 -0.00107 -0.00082 3.16784 2.94003 2.84533 2.10110 2.08521 2.08586 2.08668 2.08883 2.08868 1.94669 1.89089 1.93626 1.88658 1.92015 1.88115 1.93203 1.92140 1.94408 1.89054 1.88786 1.88636 2.20006 2.07663 2.00633 1.10627 -3.08719 -0.99495 -3.10254 -1.01281 1.07943 -1.04093 1.04879 3.14103 -2.11901 1.00325 2.08723 -1.07369 0.03736 -3.12356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.002452 0.000807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.143443e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 2 2 2 3 3 3 4 4 3 4 5 6 7 8 9 10 1.6764 1.5559 1.5056 1.1118 1.1034 1.1038 1.1042 1.1053 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 7 7 8 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 6 5 6 6 7 8 9 8 9 9 2 10 10 111.5288 108.3323 110.9297 108.1053 110.0238 107.7889 110.6881 110.0865 111.3848 108.3278 108.1682 108.0854 126.054 118.9838 114.953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 6 6 6 3 3 5 5 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 7 8 9 7 8 9 7 8 9 1 10 1 10 1 63.4426 -176.8224 -56.9431 -177.699 -57.9641 61.9152 -59.5799 60.155 180.0343 -121.3358 57.5422 119.6706 -61.4514 2.2021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 68.0971 AuxInfo=1/0/N:3,2,4,1/CRV:3.3,4.1/rA:10S1CCC3HHHHHH/rB:;s2;s1s2;s2;s2;s3;s3;s3;s4;/rC:;;;;;;;;;; 0.000000 2.785780 0.000000 3.798737 1.518565 0.000000 1.673199 1.508829 2.479920 0.000000 3.489246 1.095605 2.148022 2.116027 0.000000 2.832600 1.094994 2.154897 2.166762 1.772608 0.000000 3.704748 2.167051 1.095045 2.752714 3.066377 2.515010 0.000000 4.704657 2.159484 1.094274 3.436226 2.487940 2.487389 1.774640 0.000000 4.234757 2.168819 1.095281 2.723151 2.499600 3.072293 1.768255 1.774008 0.000000 2.441876 2.226939 2.834685 1.103564 2.518238 3.127180 3.202072 3.832088 2.627911 0.000000 20.7828880 2.7081280 2.6832037 -5.68957 -5.68938 -5.67670 -0.75645 -0.68516 -0.58220 -0.51289 -0.42626 -0.39731 -0.37295 -0.34186 -0.32480 -0.30675 -0.26503 -0.18486 -0.11164 0.07045 0.09608 0.10550 0.13303 0.15826 0.16242 0.18094 0.19329 0.23904 0.25300 0.26697 0.27985 0.29231 0.31826 0.34042 0.39094 0.40730 0.45008 0.54139 0.56921 0.58987 0.63277 0.73190 0.89880 0.91806 1.01804 1.06220 1.08191 1.11623 1.17680 1.25443 5.10208 5.13121 5.17324 7.30630 22.42034 22.56129 22.63599 191.52606 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 -88.06631 -9.96407 -9.91245 -9.89773 -7.66821 -5.68957 -5.68938 -5.67670 -0.75645 -0.68516 -0.58220 -0.51289 -0.42626 -0.39731 -0.37295 -0.34186 -0.32480 -0.30675 -0.26503 -0.18486 -0.11164 0.07045 0.09608 0.10550 0.13303 0.15826 0.16242 0.18094 0.19329 0.23904 0.25300 0.26697 0.27985 0.29231 0.31826 0.34042 0.39094 0.40730 0.45008 0.54139 0.56921 0.58987 0.63277 0.73190 0.89880 0.91806 1.01804 1.06220 1.08191 1.11623 1.17680 1.25443 5.10208 5.13121 5.17324 7.30630 22.42034 22.56129 22.63599 191.52606 0.39616 0.00000 0.00000 0.00000 -0.11462 -0.00148 -0.00038 -0.00002 0.01376 0.01917 0.01456 0.01408 -0.00651 0.00721 0.00734 0.00724 -0.00510 -0.00521 0.00006 0.00003 0.00002 -0.00912 -0.00096 0.00230 -0.00753 0.00035 -0.00274 -0.00264 0.00677 -0.00576 0.00232 -0.00295 0.00255 -0.00149 0.00159 0.00355 -0.01064 0.00664 0.00041 -0.01214 0.00118 0.00224 -0.01689 0.01477 -0.00417 0.00473 -0.00636 0.00049 0.00084 0.00385 -0.00570 0.00247 0.00013 -0.00030 0.00439 0.10871 -0.00106 0.00033 -0.00008 -1.52024 0.67075 0.00002 0.00001 0.00000 -0.32338 -0.00423 -0.00107 -0.00006 0.04115 0.05741 0.04372 0.04236 -0.01964 0.02172 0.02217 0.02193 -0.01539 -0.01586 0.00019 0.00007 0.00007 -0.02812 -0.00303 0.00668 -0.02281 0.00117 -0.00827 -0.00785 0.02028 -0.01747 0.00642 -0.00891 0.00728 -0.00431 0.00489 0.01020 -0.03091 0.01974 0.00125 -0.03480 0.00335 0.00638 -0.04808 0.04240 -0.01201 0.01345 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-0.28856 0.08228 -0.09989 0.12733 -0.00380 -0.01801 -0.07176 0.11053 -0.04478 0.00188 -0.00328 0.05436 2.98331 -0.04178 0.01068 -0.00547 0.87402 0.00184 -0.00104 -0.00074 -0.00016 0.05161 -0.00204 -0.00059 0.00000 0.26550 0.36958 0.28069 0.26806 -0.11725 0.13288 0.12835 0.11140 -0.08845 -0.05933 -0.00246 0.00807 -0.00149 -0.03252 0.00443 0.11958 -0.15445 -0.02021 -0.05960 -0.09282 0.21180 -0.13425 0.21570 -0.10641 0.18202 -0.08808 0.02949 0.26779 -0.65182 0.22354 -0.03228 -0.99906 0.11618 0.19178 -1.59779 1.54191 -0.45541 0.47809 -0.67971 -0.00954 0.09711 0.39893 -0.69335 0.23756 0.00426 -0.01257 0.10899 -1.86652 0.06121 -0.00773 0.01605 -0.38981 -0.00156 0.00375 0.00104 0.00036 -0.02612 0.00350 0.00129 -0.00046 0.12113 0.19978 0.19632 0.22503 -0.16286 0.16559 0.19637 0.23791 -0.13639 -0.24265 0.01462 -0.03245 0.00368 -1.32944 -0.28694 -0.18557 -0.59807 0.13380 -0.52219 -0.13138 0.53875 -0.46397 -0.23169 0.29795 -0.15243 0.00612 0.20640 -0.56077 -0.40842 1.85868 1.05997 1.94490 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74106 1.22735 0.97743 1.00997 1.07392 0.90174 1.79654 1.79099 1.80804 0.21171 0.21353 0.20988 0.66843 0.58141 0.81791 0.47113 0.60570 0.83022 1.17426 0.81425 0.73386 0.58013 0.86383 0.89749 0.92812 0.02174 0.12648 0.19402 1.17421 0.81440 0.72824 0.66740 0.88984 0.90411 0.93077 0.16154 0.18088 0.21461 1.17469 0.81400 0.78681 0.63954 0.89865 0.63974 0.95912 0.07269 0.25602 0.22847 0.51211 0.26781 0.51338 0.23867 0.51308 0.25204 0.51381 0.25447 0.51433 0.26812 0.50986 0.23545 -2.6981 -0.6288 0.6675 2.8497 -36.5097 -32.2794 -31.9838 -0.3811 0.2270 -0.3051 -2.9187 1.3116 1.6072 -0.3811 0.2270 -0.3051 -41.6965 -5.7819 7.2034 -10.9002 -4.0999 -1.4606 -12.5628 -2.4742 0.6705 -0.6895 -544.3057 -76.5796 -71.6698 -8.9460 2.0953 -5.5330 -1.6983 9.5365 1.1991 -102.2245 -103.5679 -26.8458 -1.2509 1.6494 -2.6686 0 0 0 0 0 0 0 0 0 0 68.0971 AuxInfo=1/0/N:3,2,4,1/CRV:3.3,4.1/rA:10S1CCC3HHHHHH/rB:;s2;s1s2;s2;s2;s3;s3;s3;s4;/rC:;;;;;;;;;; 0.000000 2.836926 0.000000 3.918606 1.555944 0.000000 1.676361 1.505645 2.531269 0.000000 3.524836 1.111824 2.178380 2.131565 0.000000 2.888071 1.103424 2.205699 2.149942 1.789778 0.000000 3.869313 2.202884 1.103764 2.824313 3.102842 2.554712 0.000000 4.831599 2.195524 1.104201 3.482274 2.499758 2.549440 1.789986 0.000000 4.333773 2.212908 1.105344 2.784967 2.545674 3.127356 1.789110 1.788527 0.000000 2.414011 2.211950 2.829970 1.105274 2.545456 3.110914 3.209469 3.832458 2.631471 0.000000 21.9188846 2.5779125 2.5497202 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 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= 3842 LenC2= 807 LenP2D= 3002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 5.41D-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 -515.595679342060 -515.595200139423 0.000479202637 -515.668827673226 -0.073627533803 -515.674063529095 -0.005235855870 -515.704658202108 -0.030594673013 -515.704828724004 -0.000170521895 -515.704840221929 -0.000011497925 -515.704841442659 -0.000001220730 -515.704847379770 -0.000005937111 -515.704847414467 -0.000000034697 -515.704847357142 0.000000057324 -515.704847421472 -0.000000064329 -515.704847421703 -0.000000000231 -515.704847421732 -0.000000000029 -515.704847421731 0.000000000001 -515.704847422 15 5.141320394710e+02 -1.512058443902e+03 3.356795118344e+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. -1.06151129e+00 -2.47377570e-01 2.62600220e-01 1 2 3 4 5 6 7 8 9 10 16 6 6 6 1 1 1 1 1 1 0.005668168 0.002636932 0.004457411 0.009893665 -0.001930399 0.004666116 -0.010053369 0.007211780 0.003127355 0.000494615 -0.004781537 -0.012448056 -0.004085145 -0.009095118 0.002543359 0.005154991 -0.000761706 -0.003701553 0.001103560 0.005301219 -0.002454908 -0.006117908 -0.001113292 -0.002626677 -0.003087372 0.001110381 0.006329690 0.001028795 0.001421739 0.000107264 0.012448056 0.005179530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -515.706976953332 -515.707003356338 -0.000026403006 -515.707003698497 -0.000000342159 -515.707003651377 0.000000047120 -515.706955019920 0.000048631457 -515.706955053458 -0.000000033538 -515.706954953622 0.000000099836 -515.706955071283 -0.000000117662 -515.706955073837 -0.000000002554 -515.706955073848 -0.000000000011 -515.706955073846 0.000000000002 -515.706955074 11 5.139936660061e+02 -1.508310596407e+03 3.338885194607e+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. (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 -88.066822 -9.964189 -9.918546 -9.904223 -7.668540 -5.689947 -5.689671 -5.677071 -0.751830 -0.681727 -0.584779 -0.509474 -0.423047 -0.392207 -0.372152 -0.339960 -0.327007 -0.308696 -0.264104 -0.185496 -0.111772 0.070973 0.093690 0.098899 0.131765 0.151472 0.157836 0.172957 0.195998 0.233885 0.253759 0.266110 0.281300 0.294053 0.315032 0.342443 0.386054 0.399870 0.429439 0.540441 0.570118 0.588264 0.631610 0.733133 0.889924 0.916976 1.002766 1.056131 1.069468 1.101971 1.162053 1.250507 5.102161 5.129845 5.171443 7.308030 22.415136 22.560883 22.620973 191.528328 121.096242 15.957361 15.957620 15.958097 18.391436 17.452638 17.457762 17.473030 1.629845 1.773037 1.615675 1.463163 1.015355 1.154462 1.302462 1.265291 1.272957 1.386817 1.523495 1.850087 1.714480 1.793311 1.018929 1.064437 1.233746 0.886957 1.020693 1.244903 1.113222 1.652899 1.384041 1.370415 1.168990 1.276238 1.197293 1.614975 2.092984 2.219613 2.060571 2.768142 2.694786 2.686099 2.556699 2.793416 3.119239 2.979732 2.756011 2.459746 2.572421 2.629837 2.670341 2.550757 13.856805 13.846660 13.931297 29.662661 57.406654 57.399455 57.376319 495.036782 5.139936660061D+02 PT162.500S 2017-07-12T15:50:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S C C C H H H H H H 0.063049 -0.334172 -0.666002 -0.469742 0.220080 0.247948 0.234877 0.231725 0.217549 0.254688 0.00000 -5.68995 -5.68967 -5.67707 -0.75183 -0.68173 -0.58478 -0.50947 -0.42305 -0.39221 -0.37215 -0.33996 -0.32701 -0.30870 -0.26410 -0.18550 -0.11177 0.07097 0.09369 0.09890 0.13176 0.15147 0.15784 0.17296 0.19600 0.23389 0.25376 0.26611 0.28130 0.29405 0.31503 0.34244 0.38605 0.39987 0.42944 0.54044 0.57012 0.58826 0.63161 0.73313 0.88992 0.91698 1.00277 1.05613 1.06947 1.10197 1.16205 1.25051 5.10216 5.12984 5.17144 7.30803 22.41514 22.56088 22.62097 191.52833 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 -88.06682 -9.96419 -9.91855 -9.90422 -7.66854 -5.68995 -5.68967 -5.67707 -0.75183 -0.68173 -0.58478 -0.50947 -0.42305 -0.39221 -0.37215 -0.33996 -0.32701 -0.30870 -0.26410 -0.18550 -0.11177 0.07097 0.09369 0.09890 0.13176 0.15147 0.15784 0.17296 0.19600 0.23389 0.25376 0.26611 0.28130 0.29405 0.31503 0.34244 0.38605 0.39987 0.42944 0.54044 0.57012 0.58826 0.63161 0.73313 0.88992 0.91698 1.00277 1.05613 1.06947 1.10197 1.16205 1.25051 5.10216 5.12984 5.17144 7.30803 22.41514 22.56088 22.62097 191.52833 0.39616 0.00000 0.00000 0.00000 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47 48 49 50 51 52 53 54 55 56 57 58 59 60 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74106 1.22734 0.97748 1.00990 1.07450 0.90067 1.79530 1.79096 1.80918 0.21185 0.21355 0.20970 0.65334 0.58063 0.83242 0.43406 0.61145 0.86181 1.17430 0.81427 0.73192 0.59706 0.85547 0.88772 0.92453 0.01645 0.12994 0.18838 1.17427 0.81443 0.72686 0.68381 0.87685 0.89637 0.92434 0.16358 0.18612 0.21437 1.17470 0.81402 0.78679 0.63826 0.90508 0.63493 0.95629 0.06209 0.26160 0.23503 0.50466 0.27739 0.50978 0.24987 0.50968 0.25748 0.50981 0.26109 0.51000 0.27325 0.51027 0.24167 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S C C C H H H H H H 0.064792 -0.320042 -0.661000 -0.468789 0.217949 0.240350 0.232842 0.229093 0.216749 0.248057 0.00000 -1.10629004e+00 -2.06453447e-01 2.29721976e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8119 -0.5248 0.5839 2.9194 -36.5534 -32.2325 -32.2597 -0.2141 0.1378 -0.2801 -2.8715 1.4494 1.4222 -0.2141 0.1378 -0.2801 -45.4933 -3.4398 5.2528 -11.9502 -2.8219 -1.7689 -13.9649 -1.3898 0.1411 -0.6988 -575.0448 -74.6336 -69.8499 -2.4144 -0.8444 0.0001 -3.1340 6.1044 -0.0306 -106.8798 -110.1597 -26.2576 -1.7388 0.8567 -0.8410 0 -515.7069551 3.302E-9 1.853E-5 -2.1349132,1.0775692,1.0573439,-0.1591887,0.1024498,-0.208241 C01 [X(C3H6S1)] -1.10629 -0.2064534 0.229722 @ -0.000005488 0.000003395 0.000003912 -0.000052145 0.000036451 0.000010271 0.000055269 -0.000036496 0.000000068 0.000003246 0.000012066 -0.000015856 0.000013594 -0.000010457 0.000012211 0.000004372 -0.000009742 -0.000008880 -0.000009069 0.000011766 -0.000001768 -0.000006723 -0.000004535 -0.000009472 -0.000010055 -0.000007651 0.000004505 0.000006999 0.000005203 0.000005008 68.0971 AuxInfo=1/0/N:3,2,4,1/CRV:3.3,4.1/rA:10S1CCC3HHHHHH/rB:;s2;s1s2;s2;s2;s3;s3;s3;s4;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000138345 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C3H6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 68.0971 0 1 AuxInfo=1/0/N:3,2,4,1/CRV:3.3,4.1/rA:10S1CCC3HHHHHH/rB:;s2;s1s2;s2;s2;s3;s3;s3;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13052.inp" -scrdir="/scratch/" chk=000138345-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 000138345 1 2 3 4 5 6 7 8 9 10 32 12 12 12 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 (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| 0.000048 0.000020 0.007731 0.003270 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.252645e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 144.7214531970 60 132 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 68.0971 AuxInfo=1/0/N:3,2,4,1/CRV:3.3,4.1/rA:10S1CCC3HHHHHH/rB:;s2;s1s2;s2;s2;s3;s3;s3;s4;/rC:;;;;;;;;;; 0.000000 2.836926 0.000000 3.918606 1.555944 0.000000 1.676361 1.505645 2.531269 0.000000 3.524836 1.111824 2.178381 2.131564 0.000000 2.888072 1.103423 2.205699 2.149942 1.789778 0.000000 3.869313 2.202884 1.103763 2.824313 3.102842 2.554711 0.000000 4.831599 2.195524 1.104201 3.482274 2.499759 2.549439 1.789986 0.000000 4.333773 2.212909 1.105344 2.784968 2.545674 3.127356 1.789109 1.788527 0.000000 2.414011 2.211949 2.829969 1.105274 2.545455 3.110913 3.209468 3.832457 2.631471 0.000000 C3H6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 68.0971 AuxInfo=1/0/N:3,2,4,1/CRV:3.3,4.1/rA:10S1CCC3HHHHHH/rB:;s2;s1s2;s2;s2;s3;s3;s3;s4;/rC:;;;;;;;;;; 21.9188809 2.5779123 2.5497197 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= 3842 LenC2= 807 LenP2D= 3002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 5.41D-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 -515.605157882607 -515.603085769652 0.002072112954 -515.671799536399 -0.068713766747 -515.678552903164 -0.006753366765 -515.706855814493 -0.028302911329 -515.707028406895 -0.000172592402 -515.707040306392 -0.000011899497 -515.707041431073 -0.000001124681 -515.706965971322 0.000075459751 -515.706966014788 -0.000000043467 -515.706966014335 0.000000000453 -515.706966015312 -0.000000000977 -515.706966015688 -0.000000000375 -515.706966015709 -0.000000000021 -515.706966015707 0.000000000002 -515.706966016 15 5.139937347723e+02 -1.508310773747e+03 3.338886197623e+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= 939524096 MDV= 937818542 LenX= 937818542 LenY= 937814501 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= 939523932 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= 1.64D+02 1.12D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.42D-15 3.03D-09 XBig12= 5.35D+01 2.11D+00. 30 vectors produced by pass 2 Test12= 2.42D-15 3.03D-09 XBig12= 3.12D-01 1.14D-01. 30 vectors produced by pass 3 Test12= 2.42D-15 3.03D-09 XBig12= 7.58D-05 1.49D-03. 15 vectors produced by pass 4 Test12= 2.42D-15 3.03D-09 XBig12= 2.18D-09 8.75D-06. 3 vectors produced by pass 5 Test12= 2.42D-15 3.03D-09 XBig12= 7.85D-14 6.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 138 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.207 1.608 33.060 8.396 -1.264 37.113 142.534 4.573 48.697 35.969 -1.429 66.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT71.500S 2017-07-12T15:51:09.000+02:00 -88.06682 -9.96418 -9.91854 -9.90422 -7.66853 -5.68994 -5.68967 -5.67706 -0.75183 -0.68172 -0.58478 -0.50947 -0.42304 -0.39220 -0.37215 -0.33996 -0.32701 -0.30869 -0.26410 -0.18550 -0.11177 0.07098 0.09369 0.09890 0.13177 0.15147 0.15784 0.17296 0.19600 0.23389 0.25377 0.26612 0.28131 0.29406 0.31507 0.34244 0.38605 0.39987 0.42943 0.54045 0.57013 0.58826 0.63161 0.73314 0.88993 0.91699 1.00277 1.05614 1.06947 1.10198 1.16206 1.25051 5.10216 5.12981 5.17145 7.30804 22.41514 22.56088 22.62097 191.52834 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S C C C H H H H H H 0.064796 -0.319938 -0.661034 -0.468825 0.217926 0.240336 0.232838 0.229090 0.216755 0.248057 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 S C C C 0.064796 0.138324 0.017648 -0.220769 0.00000 1.11173993e+00 8.35868694e-02 2.76164403e-01 6.92069552e+01 1.60779864e+00 3.30602589e+01 8.39581388e+00 -1.26361339e+00 3.71126359e+01 -24.4555 -0.0031 -0.0015 0.0023 10.1840 13.0508 65.8550 208.6047 318.3308 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 65.8198 208.5917 318.3261 383.0764 737.9065 818.0071 857.0436 974.7118 1036.0014 1081.4285 1159.2622 1226.3407 1280.3291 1360.3987 1389.6849 1447.8748 1473.9379 1483.3600 2958.7685 2987.6511 3035.2851 3064.7817 3089.9897 3096.1548 3.0688 1.1080 2.2177 3.2590 1.4626 1.3476 1.7161 2.6843 2.0149 1.6068 2.3680 1.2109 1.3381 1.3994 1.2537 1.0895 1.0445 1.0567 1.0651 1.0347 1.0870 1.0957 1.0992 1.1014 0.0078 0.0284 0.1324 0.2818 0.4692 0.5313 0.7427 1.5025 1.2741 1.1071 1.8750 1.0729 1.2923 1.5259 1.4265 1.3456 1.3370 1.3699 5.4938 5.4416 5.9003 6.0635 6.1834 6.2210 0.6652 0.2723 1.4860 2.1722 10.3306 16.9490 16.9992 6.6861 23.7044 20.9009 19.9784 2.2340 2.2645 20.4345 20.7401 12.9326 15.8623 13.1369 17.0794 29.9343 23.8267 4.8957 49.9761 30.9548 16 6 6 6 1 1 1 1 1 1 -0.09 0.08 0.06 -0.02 -0.10 -0.12 0.18 0.09 0.12 0.02 -0.19 -0.15 -0.23 0.05 -0.17 -0.01 -0.21 -0.19 0.40 -0.07 0.19 0.12 0.20 0.15 0.19 0.25 0.23 0.11 -0.40 -0.30 0.02 0.02 -0.02 -0.02 -0.01 0.05 -0.01 0.01 -0.02 -0.01 -0.04 0.03 0.00 -0.02 0.05 -0.06 -0.01 0.06 -0.22 -0.31 0.35 -0.20 0.00 -0.58 0.42 0.39 0.10 -0.03 -0.09 0.00 0.00 0.03 -0.04 -0.05 -0.18 0.00 0.14 0.05 -0.08 -0.09 0.02 0.18 -0.04 -0.05 -0.12 -0.16 -0.30 -0.04 0.33 0.13 -0.21 0.02 0.32 0.04 0.25 -0.04 -0.17 -0.29 0.36 0.42 0.16 0.06 -0.01 -0.19 -0.01 -0.09 -0.18 0.04 0.03 0.04 -0.16 0.11 -0.22 0.25 -0.33 -0.45 -0.30 -0.20 -0.09 0.07 -0.03 -0.10 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