Gaussian 09 GINC-KIMIK2028 CBGUSER 000008025 EM64L-G09RevD.01 16-Apr-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 68.0309 0 1 AuxInfo=1/0/N:4,3,5,2,1/CRV:3.3,4.1/rA:11OO1CCC3HHHHHH/rB:;s1;s3;s1s2;s3;s3;s4;s4;s4;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1863.inp" -scrdir="/scratch/" chk=000008025.chk nprocshared=4 mem=7GB #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 000008025 1 2 3 4 5 6 7 8 9 10 11 16 16 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 3 3 3 4 4 4 5 3 5 5 4 6 7 8 9 10 11 1.4197 1.363 1.2209 1.5138 1.0959 1.0958 1.0936 1.095 1.095 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 3 1 1 1 4 4 6 3 3 3 8 8 9 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 4 6 7 6 7 7 8 9 10 9 10 10 2 11 11 115.7412 109.0014 109.7023 109.7039 109.6203 109.6218 109.1788 110.9433 110.6277 110.6293 108.8219 108.8233 106.8808 127.195 108.505 124.3 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 11 1 1 1 6 6 6 7 7 7 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 4 4 4 4 4 4 4 4 4 4 6 7 2 11 1 8 9 10 8 9 10 8 9 10 180.0 -59.9648 59.962 0.0 180.0 180.0 180.0 -59.1239 59.121 59.9141 -179.2098 -60.9649 -59.9113 60.9648 179.2097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 100 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 11 11 11 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= 903 NPrTT= 4588 LenC2= 894 LenP2D= 3534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 6.80D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00583 0.01431 0.02181 0.03561 0.04709 0.05487 0.05725 0.05836 0.10826 0.13587 0.16000 0.16001 0.16307 0.16462 0.19933 0.22159 0.23284 0.30163 0.33399 0.34144 0.34198 0.34240 0.34421 0.34500 0.37612 0.52812 0.96357 RFO step: Lambda=-8.88047549D-06. 1 2 3 0.00121508 0.00000303 0.00000000 0.00000533 0.00000483 0.00000483 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.83209 2.61958 2.35979 2.88180 2.08933 2.08934 2.08972 2.08482 2.08483 2.09070 2.02961 1.86406 1.88838 1.88838 1.96781 1.96780 1.88447 1.91386 1.93541 1.93541 1.89144 1.89144 1.89517 2.19182 1.89111 2.20025 3.14157 -1.01877 1.01873 0.00000 -3.14159 -3.14159 3.14159 -1.05347 1.05347 1.06977 -3.12528 -1.01835 -1.06978 1.01835 3.12529 0.00093 -0.00074 -0.00180 -0.00015 -0.00036 -0.00037 -0.00041 -0.00003 -0.00003 0.00004 -0.00017 -0.00004 -0.00003 -0.00003 -0.00005 -0.00005 0.00019 0.00013 0.00016 0.00016 -0.00012 -0.00012 -0.00024 0.00046 0.00007 -0.00053 0.00000 -0.00009 0.00009 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00009 0.00013 0.00005 -0.00009 -0.00005 -0.00013 0.00414 0.00010 0.00009 -0.00117 -0.00055 -0.00055 0.00011 -0.00052 -0.00052 -0.00019 -0.00255 -0.00057 -0.00159 -0.00159 0.00117 0.00117 0.00117 0.00106 -0.00064 -0.00064 -0.00017 -0.00017 0.00057 -0.00033 0.00071 -0.00038 0.00000 0.00017 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00007 0.00165 0.00172 0.00158 -0.00165 -0.00158 -0.00172 0.00102 -0.00140 -0.00177 0.00019 -0.00072 -0.00073 -0.00125 0.00034 0.00034 0.00028 0.00040 -0.00115 -0.00041 -0.00041 -0.00021 -0.00021 0.00230 0.00014 0.00148 0.00148 -0.00044 -0.00044 -0.00232 0.00250 0.00021 -0.00271 0.00000 -0.00113 0.00114 0.00000 0.00000 0.00000 0.00000 0.00047 -0.00048 0.00137 0.00184 0.00089 -0.00136 -0.00089 -0.00184 0.00516 -0.00130 -0.00168 -0.00099 -0.00127 -0.00128 -0.00114 -0.00018 -0.00018 0.00009 -0.00215 -0.00172 -0.00200 -0.00200 0.00094 0.00094 0.00345 0.00121 0.00084 0.00084 -0.00061 -0.00061 -0.00175 0.00217 0.00092 -0.00309 0.00000 -0.00096 0.00097 0.00000 0.00000 0.00000 0.00000 0.00054 -0.00055 0.00302 0.00356 0.00247 -0.00302 -0.00248 -0.00356 2.83725 2.61828 2.35811 2.88081 2.08806 2.08806 2.08858 2.08464 2.08465 2.09079 2.02746 1.86235 1.88638 1.88638 1.96875 1.96875 1.88792 1.91507 1.93625 1.93625 1.89083 1.89082 1.89342 2.19399 1.89203 2.19716 3.14158 -1.01973 1.01970 0.00000 -3.14159 -3.14159 3.14159 -1.05293 1.05293 1.07279 -3.12173 -1.01587 -1.07280 1.01587 3.12173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001800 0.000380 0.003470 0.001215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.564596e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 3 3 3 4 4 4 5 3 5 5 4 6 7 8 9 10 11 1.4987 1.3862 1.2487 1.525 1.1056 1.1056 1.1058 1.1032 1.1032 1.1064 -DE/DX = 0.0009|-DE/DX = -0.0007|-DE/DX = -0.0018|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 3 1 1 1 4 4 6 3 3 3 8 8 9 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 4 6 7 6 7 7 8 9 10 9 10 10 2 11 11 116.2883 106.803 108.1963 108.1963 112.747 112.7468 107.9722 109.6561 110.8909 110.8907 108.3716 108.3713 108.5852 125.5818 108.3528 126.0653 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0005 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 5 5 5 3 3 11 1 1 1 6 6 6 7 7 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 5 5 5 4 4 4 4 4 4 4 4 4 6 7 2 11 1 8 9 10 8 9 10 8 9 179.9989 -58.3712 58.3691 0.0002 -179.9998 -180.0 180.0 -60.3591 60.3595 61.2936 -179.0656 -58.3469 -61.2937 58.3472 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:4,3,5,2,1/CRV:3.3,4.1/rA:11OO1CCC3HHHHHH/rB:;s1;s3;s1s2;s3;s3;s4;s4;s4;s5;/rC:;;;;;;;;;;; 0.000000 2.315236 0.000000 1.419699 2.734849 0.000000 2.388885 4.222981 1.513838 0.000000 1.362988 1.220906 2.356709 3.652872 0.000000 2.065335 2.713932 1.095903 2.146358 2.640739 0.000000 2.065292 2.713899 1.095821 2.146317 2.640705 1.786300 0.000000 3.345128 4.854686 2.161324 1.093640 4.495733 2.493409 2.493373 0.000000 2.649263 4.647570 2.158436 1.095046 3.940990 3.061625 2.496179 1.779866 0.000000 2.649230 4.647551 2.158395 1.094966 3.940967 2.496181 3.061510 1.779817 1.759100 0.000000 2.005492 2.053585 3.289247 4.391826 1.100831 3.631630 3.631606 5.341655 4.529421 4.529401 0.000000 18.0609248 2.8271222 2.5217462 -1.03904 -0.96083 -0.71857 -0.61152 -0.53051 -0.48289 -0.45421 -0.41208 -0.38185 -0.36188 -0.35901 -0.32537 -0.30539 -0.26735 -0.23963 -0.05158 0.07773 0.09259 0.10672 0.13330 0.16352 0.16494 0.18598 0.19014 0.19407 0.22449 0.23722 0.26982 0.27333 0.29735 0.32230 0.33630 0.36822 0.44762 0.49026 0.58662 0.62965 0.67300 0.75102 0.79905 0.81659 0.86119 0.91912 0.95543 0.97489 1.06048 1.08024 1.08293 1.13836 1.25105 1.55027 1.68041 22.36864 22.48165 22.62013 41.45853 41.48944 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 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 -18.81717 -18.77236 -10.02819 -9.95648 -9.89413 -1.03904 -0.96083 -0.71857 -0.61152 -0.53051 -0.48289 -0.45421 -0.41208 -0.38185 -0.36188 -0.35901 -0.32537 -0.30539 -0.26735 -0.23963 -0.05158 0.07773 0.09259 0.10672 0.13330 0.16352 0.16494 0.18598 0.19014 0.19407 0.22449 0.23722 0.26982 0.27333 0.29735 0.32230 0.33630 0.36822 0.44762 0.49026 0.58662 0.62965 0.67300 0.75102 0.79905 0.81659 0.86119 0.91912 0.95543 0.97489 1.06048 1.08024 1.08293 1.13836 1.25105 1.55027 1.68041 22.36864 22.48165 22.62013 41.45853 41.48944 0.58052 -0.00001 -0.00002 0.00000 0.00000 -0.10059 0.07677 0.01920 0.01137 -0.04149 0.01062 0.00001 -0.02695 0.00000 -0.00703 0.02346 -0.00001 -0.03495 0.00000 0.00896 0.00000 0.05773 0.02386 0.01450 -0.00358 0.01394 0.00001 -0.00001 0.00653 0.01484 0.02660 0.00000 -0.00001 -0.00958 -0.00970 0.00000 0.02568 -0.01020 0.00140 0.00312 0.01620 -0.00022 0.00000 0.02461 0.00000 0.01909 -0.00455 0.00437 -0.00136 -0.01372 0.00000 0.00002 0.00491 -0.01033 -0.03920 -0.06826 0.12589 0.00047 -0.00284 0.00033 -1.34047 -1.09475 0.45928 -0.00001 -0.00005 0.00001 0.00001 -0.13368 0.10230 0.02577 0.01528 -0.05588 0.01398 0.00001 -0.03634 0.00000 -0.00950 0.03146 -0.00002 -0.04689 0.00000 0.01188 0.00000 0.07730 0.03155 0.01879 -0.00458 0.01966 0.00002 -0.00001 0.00903 0.01895 0.03629 0.00000 -0.00001 -0.01308 -0.01325 0.00000 0.03786 -0.01603 0.00316 0.00517 0.02200 0.00129 0.00000 0.03635 0.00000 0.02735 -0.00726 0.00716 -0.00192 -0.02379 -0.00001 0.00004 0.00770 -0.01791 -0.06290 -0.11367 0.21333 0.00029 0.00073 -0.00014 1.46072 1.19413 0.00896 0.00009 0.00069 0.00005 -0.00010 0.38315 -0.29753 -0.07729 -0.04555 0.17019 -0.03714 -0.00002 0.11142 0.00001 0.03001 -0.09254 0.00004 0.14015 0.00000 -0.02790 0.00000 -0.21329 -0.07792 -0.03581 0.00946 -0.07936 -0.00007 0.00006 -0.03473 -0.02916 -0.11178 0.00001 0.00003 0.03873 0.04255 0.00001 -0.19729 0.11071 -0.04660 -0.03513 -0.06184 -0.04220 0.00000 -0.18332 0.00001 -0.11247 0.06427 -0.04137 0.00792 0.21310 0.00004 -0.00025 -0.05274 0.15731 0.45330 0.95751 -1.92829 -0.03149 0.00554 0.00271 -0.35244 -0.30161 -0.00726 -0.00058 -0.00188 0.00103 -0.00011 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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 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13234 0.85934 0.95523 0.84884 1.03334 1.17135 1.24953 0.14517 0.34121 0.45632 1.13252 0.85920 0.97863 0.84364 1.24964 1.14024 0.99782 0.39185 0.24678 0.37214 1.17431 0.81432 0.74978 0.57098 0.85216 0.79120 0.98654 0.04640 0.06502 0.20566 1.17418 0.81434 0.72724 0.67208 0.86963 0.92927 0.93927 0.11556 0.20802 0.22872 1.17458 0.81418 0.81641 0.33017 0.82057 0.94914 0.72499 0.10848 0.11269 0.15274 0.51715 0.25263 0.51718 0.25257 0.51137 0.27233 0.51254 0.25726 0.51257 0.25720 0.51231 0.28114 2.0522 0.6483 0.0000 2.1522 -31.8583 -30.7969 -29.2208 -5.5897 0.0001 0.0001 -1.2330 -0.1716 1.4046 -5.5897 0.0001 0.0001 -0.8203 1.7781 0.0000 -4.4866 8.8799 0.0003 -4.3710 0.0277 0.0000 0.0001 -510.8315 -91.8029 -38.9721 -13.9514 0.0017 -1.3178 0.0008 0.0006 0.0005 -92.2373 -87.1864 -21.1422 0.0003 0.0003 3.8501 0 0 0 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:4,3,5,2,1/CRV:3.3,4.1/rA:11OO1CCC3HHHHHH/rB:;s1;s3;s1s2;s3;s3;s4;s4;s4;s5;/rC:;;;;;;;;;;; 0.000000 2.344239 0.000000 1.498675 2.795890 0.000000 2.427543 4.281394 1.524982 0.000000 1.386225 1.248747 2.451091 3.718187 0.000000 2.122099 2.740318 1.105628 2.202693 2.705531 0.000000 2.122101 2.740293 1.105632 2.202694 2.705518 1.788632 0.000000 3.400114 4.930706 2.164009 1.105830 4.581016 2.550924 2.550925 0.000000 2.681076 4.697134 2.177745 1.103240 3.995367 3.115581 2.549942 1.791377 0.000000 2.681079 4.697151 2.177746 1.103243 3.995379 2.549940 3.115585 1.791376 1.791682 0.000000 2.027667 2.100011 3.388515 4.451882 1.106353 3.703916 3.703906 5.420671 4.580069 4.580081 0.000000 16.9710530 2.7394473 2.4320276 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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= 903 NPrTT= 4588 LenC2= 893 LenP2D= 3517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 7.50D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -267.887991344059 -267.928416157278 -0.040424813219 -267.962638976855 -0.034222819576 -267.733850678595 0.228788298259 -268.008450881755 -0.274600203160 -268.022471839918 -0.014020958163 -268.027306291295 -0.004834451377 -268.027405449833 -0.000099158537 -268.027408759870 -0.000003310037 -268.027411270200 -0.000002510330 -268.027411245860 0.000000024339 -268.027411285774 -0.000000039913 -268.027411291955 -0.000000006182 -268.027411293281 -0.000000001326 -268.027411293296 -0.000000000015 -268.027411293301 -0.000000000005 -268.027411293 16 2.671818697885e+02 -9.811352114192e+02 2.694293630187e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2820905. IVT= 30848 IEndB= 30848 NGot= 939524096 MDV= 937585168 LenX= 937585168 LenY= 937580883 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.07398240e-01 2.55062018e-01 -7.31574424e-07 1 2 3 4 5 6 7 8 9 10 11 8 8 6 6 6 1 1 1 1 1 1 -0.005825127 0.029014729 -0.000001056 -0.014574081 -0.037286697 -0.000000022 0.027148569 -0.028894027 0.000044632 0.001780256 0.008802607 -0.000043020 -0.006426300 0.036820156 -0.000000145 -0.004344250 -0.006014035 0.003392914 -0.004354649 -0.006041393 -0.003435036 0.003132516 -0.005484812 0.000000006 0.002151046 0.002033243 -0.005803956 0.002161014 0.002061990 0.005845600 -0.000848993 0.004988238 0.000000084 0.037286697 0.013272129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -268.032797697917 -268.032927444204 -0.000129746287 -268.032877345549 0.000050098655 -268.032940523724 -0.000063178175 -268.032944369168 -0.000003845444 -268.032956615871 -0.000012246703 -268.032956606661 0.000000009210 -268.032956642731 -0.000000036070 -268.032956643115 -0.000000000384 -268.032956644123 -0.000000001008 -268.032956644132 -0.000000000009 -268.032956644137 -0.000000000005 -268.032956644136 0.000000000001 -268.032956644 13 2.668170197000e+02 -9.739124226825e+02 2.661335316830e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2820905. IVT= 30848 IEndB= 30848 NGot= 939524096 MDV= 937585168 LenX= 937585168 LenY= 937580883 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= 1953 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 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 -18.814573 -18.771264 -10.028890 -9.963256 -9.900935 -1.012775 -0.938428 -0.711095 -0.601960 -0.531430 -0.470679 -0.440452 -0.406310 -0.375524 -0.360170 -0.355970 -0.324693 -0.307229 -0.264594 -0.236205 -0.057254 0.050655 0.084562 0.100192 0.124907 0.156642 0.157783 0.183350 0.184157 0.190381 0.215891 0.242034 0.265277 0.269341 0.291069 0.321605 0.324670 0.367549 0.427346 0.464824 0.563704 0.632637 0.672927 0.751822 0.788213 0.813614 0.855189 0.921895 0.952673 0.965844 1.057012 1.068826 1.071970 1.135219 1.236546 1.546795 1.661410 22.352394 22.473549 22.608643 41.452598 41.484709 29.116224 29.117873 15.957914 15.960150 15.956633 2.516095 2.832739 1.544447 1.615657 1.604026 1.492212 1.131908 2.350347 1.475093 1.451341 1.275187 1.263741 2.113884 2.259224 2.373815 2.257817 2.210139 1.304252 1.109763 1.507603 0.945093 1.119350 1.172537 1.301481 1.272635 2.470074 1.009288 1.443262 1.583478 1.422978 1.849046 1.171787 1.300468 2.826210 2.930159 3.136222 2.308734 2.699279 2.452914 2.742976 2.762886 2.964714 2.896276 2.887553 2.743768 2.451116 2.581115 2.648797 2.728108 2.725909 4.959289 5.057968 57.396226 57.405036 57.382471 105.849704 105.851895 2.668170197000D+02 PT111.100S 2017-04-16T02:21:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C H H H H H H -0.192673 -0.212448 -0.256348 -0.678323 -0.003959 0.230217 0.230250 0.216305 0.230198 0.230230 0.206552 0.00000 -1.01278 -0.93843 -0.71110 -0.60196 -0.53143 -0.47068 -0.44045 -0.40631 -0.37552 -0.36017 -0.35597 -0.32469 -0.30723 -0.26459 -0.23620 -0.05725 0.05065 0.08456 0.10019 0.12491 0.15664 0.15778 0.18335 0.18416 0.19038 0.21589 0.24203 0.26528 0.26934 0.29107 0.32160 0.32467 0.36755 0.42735 0.46482 0.56370 0.63264 0.67293 0.75182 0.78821 0.81361 0.85519 0.92189 0.95267 0.96584 1.05701 1.06883 1.07197 1.13522 1.23655 1.54679 1.66141 22.35239 22.47355 22.60864 41.45260 41.48471 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 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 -18.81457 -18.77126 -10.02889 -9.96326 -9.90094 -1.01278 -0.93843 -0.71110 -0.60196 -0.53143 -0.47068 -0.44045 -0.40631 -0.37552 -0.36017 -0.35597 -0.32469 -0.30723 -0.26459 -0.23620 -0.05725 0.05065 0.08456 0.10019 0.12491 0.15664 0.15778 0.18335 0.18416 0.19038 0.21589 0.24203 0.26528 0.26934 0.29107 0.32160 0.32467 0.36755 0.42735 0.46482 0.56370 0.63264 0.67293 0.75182 0.78821 0.81361 0.85519 0.92189 0.95267 0.96584 1.05701 1.06883 1.07197 1.13522 1.23655 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-0.07040 0.00000 0.02457 0.00000 -0.10934 0.03803 0.00001 -0.12493 0.00000 0.22196 0.00000 0.41623 0.24917 -0.19667 -1.09395 0.28065 -0.00003 -0.00025 0.43949 -0.35731 0.67189 0.00000 -0.00005 0.47498 0.03852 0.78383 0.00008 -2.81219 0.85656 0.56885 0.24470 0.21441 0.00000 -0.12504 -0.00006 1.37819 -0.16983 -0.40048 1.28640 -2.30881 -0.00006 -0.25938 -0.00010 2.34489 -0.20959 -1.10744 -0.82782 -0.10243 -0.04921 -0.00940 0.04728 -0.08313 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13245 0.85926 0.95942 0.87264 1.01836 1.14776 1.23996 0.17049 0.36343 0.46618 1.13257 0.85916 0.97991 0.85835 1.25108 1.11582 0.99859 0.40622 0.25283 0.38043 1.17445 0.81427 0.75146 0.60160 0.82983 0.76502 0.97841 0.05169 0.07360 0.20329 1.17422 0.81437 0.72662 0.68176 0.86179 0.92226 0.93713 0.11602 0.20164 0.23007 1.17467 0.81420 0.81882 0.34443 0.80628 0.93838 0.71219 0.10286 0.10644 0.16377 0.51219 0.25308 0.51219 0.25309 0.50648 0.28071 0.50859 0.25934 0.50859 0.25934 0.50744 0.28249 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C H H H H H H -0.229956 -0.234962 -0.243623 -0.665888 0.017950 0.234727 0.234725 0.212815 0.232070 0.232069 0.210073 0.00000 8.65855826e-01 2.37311310e-01 -4.58573906e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2008 0.6032 0.0000 2.2819 -31.6477 -30.5269 -29.3529 -5.9049 0.0001 0.0000 -1.1385 -0.0178 1.1563 -5.9049 0.0001 0.0000 1.0805 1.5791 -0.0002 -4.7292 9.5525 -0.0002 -3.9374 -0.1088 -0.0001 0.0000 -525.3714 -95.5370 -39.4015 -14.3000 0.0012 -1.0067 0.0003 0.0008 0.0001 -94.8946 -89.4922 -21.8108 0.0001 0.0005 4.3613 0 -268.0329566 2.198E-9 6.372E-4 -0.8464781,-0.0131985,0.8596766,-4.3901425,0.0000546,0.0000007 C01 [X(C3H6O2)] 0.8658558 0.2373113 -0.0000046 @ -0.001228129 0.000908923 -0.000000052 0.000445540 0.001794696 -0.000000035 0.000392484 -0.001645828 -0.000002341 -0.000246068 -0.000595880 0.000002271 0.000591697 -0.001802665 0.000000069 0.000116432 0.000418260 -0.000136082 0.000116856 0.000419527 0.000138111 -0.000158575 0.000398832 -0.000000188 0.000122435 0.000096712 0.000134380 0.000122070 0.000095801 -0.000136162 -0.000274741 -0.000088377 0.000000029 68.0309 AuxInfo=1/0/N:4,3,5,2,1/CRV:3.3,4.1/rA:11OO1CCC3HHHHHH/rB:;s1;s3;s1s2;s3;s3;s4;s4;s4;s5;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000008025 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 68.0309 0 1 AuxInfo=1/0/N:4,3,5,2,1/CRV:3.3,4.1/rA:11OO1CCC3HHHHHH/rB:;s1;s3;s1s2;s3;s3;s4;s4;s4;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2157.inp" -scrdir="/scratch/" chk=000008025-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 000008025 1 2 3 4 5 6 7 8 9 10 11 16 16 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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| 0.001801 0.000640 0.004591 0.001553 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.084221e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 172.9289050514 62 144 62 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:4,3,5,2,1/CRV:3.3,4.1/rA:11OO1CCC3HHHHHH/rB:;s1;s3;s1s2;s3;s3;s4;s4;s4;s5;/rC:;;;;;;;;;;; 0.000000 2.344239 0.000000 1.498676 2.795891 0.000000 2.427543 4.281394 1.524982 0.000000 1.386224 1.248747 2.451092 3.718187 0.000000 2.122098 2.740318 1.105627 2.202693 2.705531 0.000000 2.122101 2.740293 1.105632 2.202695 2.705517 1.788631 0.000000 3.400115 4.930707 2.164009 1.105830 4.581016 2.550924 2.550925 0.000000 2.681076 4.697134 2.177744 1.103240 3.995366 3.115581 2.549942 1.791377 0.000000 2.681079 4.697151 2.177746 1.103244 3.995380 2.549940 3.115586 1.791377 1.791683 0.000000 2.027667 2.100011 3.388515 4.451882 1.106353 3.703915 3.703906 5.420671 4.580069 4.580081 0.000000 C3H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:4,3,5,2,1/CRV:3.3,4.1/rA:11OO1CCC3HHHHHH/rB:;s1;s3;s1s2;s3;s3;s4;s4;s4;s5;/rC:;;;;;;;;;;; 16.9710527 2.7394467 2.4320272 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= 903 NPrTT= 4588 LenC2= 893 LenP2D= 3517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 7.50D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -267.895702922962 -267.931466590817 -0.035763667854 -267.956613407723 -0.025146816906 -267.739844447661 0.216768960062 -268.017822328595 -0.277977880934 -268.032058915412 -0.014236586817 -268.032918245908 -0.000859330496 -268.032943396874 -0.000025150966 -268.032947169552 -0.000003772678 -268.032955324195 -0.000008154643 -268.032955280743 0.000000043452 -268.032955340951 -0.000000060208 -268.032955345118 -0.000000004167 -268.032955346460 -0.000000001342 -268.032955346497 -0.000000000037 -268.032955346497 0.000000000000 -268.032955346 16 2.668170211439e+02 -9.739124087845e+02 2.661335272427e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2821009. IVT= 30952 IEndB= 30952 NGot= 939524096 MDV= 937585064 LenX= 937585064 LenY= 937580779 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= 1953 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2791734. 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 2.33D-15 2.78D-09 XBig12= 5.74D+01 5.12D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.33D-15 2.78D-09 XBig12= 2.80D+01 1.73D+00. 33 vectors produced by pass 2 Test12= 2.33D-15 2.78D-09 XBig12= 1.68D-01 9.64D-02. 33 vectors produced by pass 3 Test12= 2.33D-15 2.78D-09 XBig12= 5.36D-05 1.65D-03. 15 vectors produced by pass 4 Test12= 2.33D-15 2.78D-09 XBig12= 2.31D-09 8.01D-06. 2 vectors produced by pass 5 Test12= 2.33D-15 2.78D-09 XBig12= 3.00D-13 1.14D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 149 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 38.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 50.789 -0.274 37.862 0.000 0.000 27.906 77.682 -12.236 71.109 0.000 0.000 41.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT94.300S 2017-04-16T02:22:04.000+02:00 -18.81457 -18.77126 -10.02889 -9.96326 -9.90093 -1.01278 -0.93843 -0.71110 -0.60196 -0.53143 -0.47068 -0.44045 -0.40631 -0.37552 -0.36017 -0.35597 -0.32469 -0.30723 -0.26459 -0.23620 -0.05725 0.05066 0.08456 0.10019 0.12491 0.15664 0.15778 0.18335 0.18416 0.19038 0.21589 0.24204 0.26528 0.26934 0.29107 0.32161 0.32467 0.36755 0.42735 0.46483 0.56370 0.63264 0.67293 0.75182 0.78821 0.81361 0.85519 0.92190 0.95267 0.96584 1.05701 1.06883 1.07197 1.13522 1.23655 1.54680 1.66141 22.35239 22.47355 22.60865 41.45260 41.48471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C H H H H H H -0.229973 -0.234968 -0.243576 -0.665910 0.017951 0.234718 0.234716 0.212818 0.232074 0.232073 0.210075 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O O C C C -0.229973 -0.234968 0.225858 0.011056 0.228026 0.00000 -8.60018280e-01 2.57661004e-01 4.91423110e-06 5.07892391e+01 -2.74185151e-01 3.78624500e+01 1.22124315e-05 7.64835650e-05 2.79063785e+01 0.0003 0.0003 0.0008 7.4336 14.3770 33.3270 52.7364 204.5078 230.2528 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.7301 204.5047 230.2462 342.8867 356.4861 730.6979 786.0004 800.8328 955.9961 1015.5015 1099.3498 1113.6409 1137.5570 1252.3161 1334.7204 1357.2457 1401.5031 1464.2056 1475.4108 1486.7763 1616.2698 2995.0303 3007.9232 3039.8211 3066.0536 3091.0097 3109.5835 2.6334 4.6620 1.1097 2.3254 3.2275 7.3762 3.4094 1.0975 1.6131 2.0712 10.0620 2.2110 1.4670 1.1324 1.1758 1.2717 1.2560 1.0402 1.0580 1.0716 8.3093 1.0360 1.0584 1.0917 1.1069 1.0982 1.1025 0.0043 0.1149 0.0347 0.1611 0.2417 2.3204 1.2410 0.4147 0.8686 1.2584 7.1648 1.6156 1.1185 1.0463 1.2341 1.3803 1.4536 1.3139 1.3570 1.3957 12.7892 5.4754 5.6419 5.9434 6.1306 6.1822 6.2811 0.6004 7.7215 2.5158 29.0817 6.6023 1.7148 7.4562 4.4244 3.1096 17.1230 312.8045 3.9605 7.4445 0.0367 14.1652 2.5533 24.2537 12.1657 4.6934 17.1433 262.4013 19.0224 16.6667 55.4768 10.9181 27.8591 43.1584 8 8 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.16 0.00 0.00 0.15 0.00 0.00 -0.21 0.00 0.00 0.18 0.00 0.00 0.03 -0.18 0.19 -0.39 0.18 -0.19 -0.39 0.00 0.00 0.13 0.18 -0.21 0.36 -0.18 0.21 0.36 0.00 0.00 0.06 -0.05 -0.24 0.00 0.30 0.15 0.00 -0.17 -0.14 0.00 -0.07 0.21 0.00 -0.01 -0.01 0.00 -0.29 -0.17 -0.01 -0.29 -0.17 0.01 -0.31 0.40 0.00 0.11 0.27 0.00 0.11 0.27 0.00 -0.25 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.07 0.01 -0.02 0.07 -0.01 0.02 0.07 0.00 0.00 -0.60 -0.22 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