Gaussian 09 GINC-KIMIK2132 CBGUSER 000024771 EM64L-G09RevD.01 28-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 68.1063 0 1 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/CRV:3.1,4.3/rA:10Si3O1CCHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20372.inp" -scrdir="/scratch/" chk=000024771.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 000024771 1 2 3 4 5 6 7 8 9 10 28 16 12 12 1 1 1 1 1 1 27.9769284 15.9949146 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 1 1 3 3 3 4 4 4 2 3 4 5 6 7 8 9 10 1.4751 1.8474 1.8473 1.0944 1.0943 1.0944 1.0944 1.0945 1.0943 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 2 2 3 1 1 1 5 5 6 1 1 1 8 8 9 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 3 4 4 5 6 7 6 7 7 8 9 10 9 10 10 113.4195 113.4112 112.4403 111.1644 111.1834 111.2007 107.68 107.7158 107.7243 111.1664 111.2052 111.1815 107.7135 107.6745 107.7272 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 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 5 6 7 8 9 10 8 9 10 174.6969 54.7426 -65.292 -54.9605 -174.9148 65.0506 -174.6915 65.296 -54.7441 54.9617 -65.0508 174.9091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 46 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 10 10 10 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 3842 LenC2= 815 LenP2D= 2970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 1.15D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.01418 0.01464 0.05841 0.06240 0.07665 0.07713 0.09878 0.13488 0.16000 0.16000 0.16000 0.16156 0.19554 0.22714 0.23086 0.25000 0.33837 0.34305 0.34311 0.34320 0.34453 0.34590 0.55636 RFO step: Lambda=-1.97407003D-07. 1 2 0.00096159 0.00000085 0.00000120 0.00000106 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 3.05514 3.59304 3.59304 2.09034 2.08294 2.09055 2.09033 2.09055 2.08294 2.15061 2.15061 1.98196 1.93849 1.92174 1.93741 1.89544 1.87455 1.89475 1.93850 1.93740 1.92174 1.87456 1.89547 1.89472 2.10081 0.00060 -2.09804 -1.04303 3.13995 1.04131 -2.10176 2.09709 -0.00151 1.04208 -1.04226 -3.14086 0.00006 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00009 0.00009 -0.00018 -0.00001 -0.00006 0.00002 0.00001 0.00000 0.00004 -0.00001 0.00002 -0.00006 0.00000 0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00006 -0.00018 -0.00018 0.00005 -0.00005 0.00005 0.00005 0.00005 -0.00005 -0.00001 -0.00001 0.00002 0.00000 -0.00022 0.00020 0.00032 -0.00037 0.00006 0.00000 0.00020 -0.00022 -0.00036 0.00032 0.00006 0.00159 0.00133 0.00126 0.00178 0.00152 0.00145 -0.00158 -0.00126 -0.00132 -0.00177 -0.00145 -0.00152 0.00011 0.00009 0.00009 0.00000 0.00005 -0.00012 0.00000 -0.00012 0.00005 0.00046 0.00046 -0.00092 -0.00044 0.00002 0.00025 -0.00048 0.00047 0.00019 -0.00044 0.00025 0.00002 0.00046 -0.00047 0.00019 -0.00316 -0.00229 -0.00269 -0.00109 -0.00022 -0.00063 0.00313 0.00267 0.00227 0.00107 0.00061 0.00021 0.00005 -0.00009 -0.00009 0.00005 0.00000 -0.00008 0.00005 -0.00008 0.00000 0.00045 0.00045 -0.00090 -0.00043 -0.00020 0.00045 -0.00016 0.00010 0.00025 -0.00043 0.00045 -0.00020 0.00010 -0.00016 0.00025 -0.00157 -0.00096 -0.00143 0.00069 0.00130 0.00083 0.00155 0.00142 0.00095 -0.00070 -0.00084 -0.00131 3.05520 3.59296 3.59296 2.09038 2.08294 2.09047 2.09038 2.09048 2.08294 2.15106 2.15106 1.98106 1.93806 1.92154 1.93786 1.89528 1.87466 1.89500 1.93807 1.93785 1.92154 1.87466 1.89531 1.89497 2.09924 -0.00036 -2.09947 -1.04234 3.14125 1.04213 -2.10021 2.09851 -0.00056 1.04137 -1.04310 3.14102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000044 0.002949 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.308421e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 3 3 3 4 4 4 2 3 4 5 6 7 8 9 10 1.6167 1.9014 1.9014 1.1062 1.1022 1.1063 1.1062 1.1063 1.1022 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 1 1 1 5 5 6 1 1 1 8 8 9 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 3 4 4 5 6 7 6 7 7 8 9 10 9 10 10 123.2211 123.2209 113.5579 111.0673 110.1076 111.0054 108.6006 107.4041 108.5609 111.0678 111.0049 110.1074 107.4042 108.6022 108.5593 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 2 2 2 4 4 4 2 2 2 3 3 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 6 7 5 6 7 8 9 10 8 9 120.3676 0.0345 -120.2089 -59.761 179.9058 59.6624 -120.422 120.1545 -0.0864 59.7067 -59.7169 -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 68.1063 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/CRV:3.1,4.3/rA:10Si3O1CCHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; 0.000000 1.475145 0.000000 1.847423 2.784843 0.000000 1.847325 2.784629 3.071000 0.000000 2.463853 3.691529 1.094387 3.262658 0.000000 2.464032 3.046798 1.094281 4.014701 1.767071 0.000000 2.464335 3.118465 1.094383 3.343570 1.767556 1.767567 0.000000 2.463791 3.691373 3.262677 1.094386 3.076300 4.250732 3.622613 0.000000 2.464385 3.118370 3.343664 1.094494 3.622681 4.349349 3.250400 1.767618 0.000000 2.463944 3.046541 4.014732 1.094319 4.250724 4.858500 4.349301 1.767038 1.767719 0.000000 7.4319411 5.9194218 3.6157330 -3.50972 -3.50706 -3.50371 -0.85970 -0.66138 -0.64025 -0.41889 -0.38965 -0.38043 -0.37382 -0.37142 -0.31703 -0.28342 -0.25806 -0.21027 -0.11513 0.06021 0.07407 0.07888 0.12671 0.14316 0.14737 0.18207 0.18336 0.20170 0.24268 0.25520 0.27816 0.28221 0.29207 0.33202 0.35159 0.43713 0.45688 0.53976 0.67129 0.75495 0.79267 0.83336 0.88397 1.02118 1.02998 1.03430 1.06921 1.12132 1.12484 1.44403 4.74263 4.92956 4.97465 5.48374 22.56260 22.58174 41.49995 142.82450 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 -65.46398 -18.70444 -9.88903 -9.88902 -5.09713 -3.50972 -3.50706 -3.50371 -0.85970 -0.66138 -0.64025 -0.41889 -0.38965 -0.38043 -0.37382 -0.37142 -0.31703 -0.28342 -0.25806 -0.21027 -0.11513 0.06021 0.07407 0.07888 0.12671 0.14316 0.14737 0.18207 0.18336 0.20170 0.24268 0.25520 0.27816 0.28221 0.29207 0.33202 0.35159 0.43713 0.45688 0.53976 0.67129 0.75495 0.79267 0.83336 0.88397 1.02118 1.02998 1.03430 1.06921 1.12132 1.12484 1.44403 4.74263 4.92956 4.97465 5.48374 22.56260 22.58174 41.49995 142.82450 0.40234 0.00000 0.00000 0.00000 -0.11253 0.00034 -0.00030 0.00000 0.01294 0.00867 0.00000 0.02169 -0.00086 -0.00680 0.00000 0.00000 0.00000 0.00578 0.00173 0.00000 0.00809 0.00343 -0.00001 -0.00259 -0.00578 0.01786 -0.00001 -0.00192 0.00001 0.00000 -0.00436 0.00000 -0.00438 0.00000 0.00465 -0.01521 0.00000 -0.02169 -0.00001 -0.01253 -0.00465 -0.00214 0.00000 -0.00481 0.00000 -0.00257 0.00000 0.00040 0.00000 0.00000 -0.00261 0.00066 0.01353 0.00000 0.00749 0.10975 -0.00060 0.00000 -0.00077 -1.50767 0.66514 0.00002 0.00000 0.00001 -0.30968 0.00100 -0.00086 0.00000 0.03744 0.02498 0.00001 0.06277 -0.00248 -0.01958 0.00000 0.00000 0.00000 0.01673 0.00508 0.00000 0.02367 0.01047 -0.00002 -0.00746 -0.01640 0.05126 -0.00003 -0.00547 0.00001 0.00000 -0.01247 0.00001 -0.01365 -0.00001 0.01397 -0.04239 0.00000 -0.06106 -0.00003 -0.03526 -0.01178 -0.00611 0.00001 -0.01306 0.00000 -0.00669 0.00000 0.00161 0.00000 -0.00001 -0.00710 0.00363 0.05291 -0.00001 0.02906 0.43359 -0.00133 0.00000 -0.00071 1.79911 0.01469 -0.00013 -0.00003 -0.00012 0.50980 -0.00214 0.00173 0.00000 -0.07839 -0.05132 -0.00001 -0.13191 0.00504 0.04035 0.00000 0.00001 -0.00001 -0.03532 -0.01145 0.00000 -0.05204 -0.02716 0.00005 0.01539 0.03149 -0.10405 0.00006 0.01072 -0.00003 -0.00001 0.02497 -0.00001 0.03776 0.00003 -0.03407 0.07393 0.00000 0.11257 0.00005 0.06477 0.00837 0.01198 -0.00001 0.01935 0.00001 0.00678 -0.00002 -0.00794 0.00001 0.00001 0.01022 -0.02560 -0.27405 0.00008 -0.15069 -2.36144 0.01034 0.00000 0.00894 -1.22726 -0.00492 0.00024 0.00006 0.00022 0.59633 -0.00048 0.00141 0.00000 -0.12980 -0.09569 -0.00002 -0.24475 0.01025 0.08081 0.00000 0.00002 -0.00002 -0.06772 -0.01731 0.00000 -0.09059 -0.02227 0.00009 0.03414 0.08940 -0.25335 0.00016 0.02907 -0.00008 -0.00002 0.06551 -0.00006 0.02291 0.00004 -0.04491 0.28029 -0.00001 0.38399 0.00016 0.22813 0.14912 0.03777 -0.00006 0.11232 0.00000 0.07792 0.00006 0.01404 -0.00001 0.00006 0.06963 0.07343 0.28255 -0.00008 0.15273 2.71739 -0.01320 0.00000 -0.01221 0.78294 0.00204 0.00003 -0.00015 -0.00058 0.06053 -0.00335 -0.00204 0.00000 0.20962 0.15806 0.00004 0.43965 -0.01883 -0.16246 0.00000 -0.00004 0.00003 0.15300 0.06237 0.00001 0.02213 -0.25204 0.00014 0.08839 -0.32958 0.62633 -0.00046 -0.02708 0.00012 -0.00003 -0.25425 0.00029 0.11966 0.00003 -0.08479 -1.32723 0.00001 -1.91503 -0.00072 -0.97190 -1.07913 -0.26903 0.00013 -0.14990 0.00009 -0.60240 -0.00047 -0.08108 -0.00006 -0.00077 -0.74106 -0.12132 -0.08930 0.00005 -0.02382 -1.74044 0.02129 0.00000 -0.00085 -0.36145 -0.00117 0.00282 0.00193 0.00748 -0.02330 -0.00115 -0.00293 0.00000 0.00354 0.02591 0.00000 0.19535 -0.02029 -0.02920 -0.00002 0.00001 0.00004 -0.02322 -0.09071 -0.00002 1.07184 1.89930 -0.00182 -0.74235 0.48748 1.80338 -0.00065 -0.32890 0.00057 0.00090 0.63557 -0.00021 0.45729 -0.00003 0.43817 1.92469 0.00019 3.69170 0.00153 0.06209 -0.06196 1.25220 0.00072 -1.78265 -0.00019 1.54478 0.00138 0.13949 0.00062 0.00311 2.77996 -2.11601 0.12405 -0.00001 0.33565 1.00476 -0.30491 -0.00008 -0.20522 0.20808 0.00000 0.00000 0.00007 -0.00002 0.00000 -0.00007 -0.00030 1.00999 -0.00004 0.00002 -0.06067 0.00002 0.00000 0.00001 -0.07052 0.02307 0.15630 -0.00005 -0.00003 0.01109 0.00000 0.00001 -0.08135 0.00016 -0.00001 0.00003 -0.01187 -0.00018 -0.04622 -0.14399 0.00000 -0.03987 -0.00002 0.01386 0.00002 0.00001 -0.00989 -0.00018 0.33445 0.00015 -0.00001 -0.00002 0.00017 -0.00001 -0.06949 -0.00001 0.01466 -0.00007 0.00733 -0.02065 0.00002 0.00000 0.00002 0.27475 -0.00016 0.00002 0.00000 0.00422 0.00000 0.00000 0.00001 -0.00011 0.00002 0.00008 -0.00090 0.29050 0.96650 0.00031 0.09379 -0.05662 -0.00003 -0.06542 0.01419 -0.02441 -0.00001 -0.00001 0.00006 0.11509 0.08863 0.00001 0.00083 -0.06306 -0.00016 -0.09213 0.02095 -0.07607 0.00004 -0.01117 0.00001 -0.00004 -0.00737 -0.00002 0.02350 0.00002 0.00496 -0.03815 0.00000 0.13137 0.00020 -0.33841 0.02045 0.03667 -0.00001 0.02619 -0.00002 0.00303 0.00009 0.02952 -0.00001 -0.00001 -0.00172 -0.00808 -0.02453 0.00015 0.28753 -0.02355 -0.00422 0.00000 0.00638 -0.00163 0.00004 -0.00004 0.00000 -0.00002 0.00407 0.96761 -0.29144 -0.00002 0.03348 0.00907 0.00000 -0.00928 -0.06816 -0.00711 -0.00001 -0.00002 -0.00001 -0.07785 0.10262 0.00000 -0.16261 0.05868 -0.00010 -0.04336 0.00316 0.03451 -0.00001 0.00419 -0.00002 -0.00001 0.05279 0.00001 0.04069 0.00002 0.09279 0.25074 -0.00002 -0.15994 -0.00006 -0.10344 -0.01717 -0.00850 0.00001 -0.01976 -0.00001 -0.00606 0.00005 0.01707 0.00000 0.00001 0.00869 -0.00158 0.23930 0.00000 0.03026 -0.04735 0.00106 0.00000 0.00237 -0.00347 0.00000 0.00000 0.00012 -0.00003 0.00000 -0.00002 -0.00008 0.25163 -0.00001 0.00000 -0.01085 0.00000 0.00000 0.00000 -0.01324 0.00450 0.02765 -0.00001 0.00000 -0.00058 0.00000 0.00000 -0.01539 0.00003 0.00000 0.00001 -0.00380 -0.00004 -0.01093 -0.03147 0.00000 -0.02175 0.00000 -0.00612 0.00000 0.00000 0.00464 -0.00005 0.08152 0.00004 0.00000 -0.00001 -0.01083 -0.00001 -0.03756 0.00000 0.00640 -0.00002 0.00106 0.00085 0.00000 0.00001 0.00009 1.34827 -0.00074 0.00009 0.00000 0.01089 0.00000 0.00000 0.00001 -0.00017 0.00003 0.00012 -0.00038 0.07254 0.24113 0.00008 0.01368 -0.00971 -0.00001 -0.01205 0.00229 -0.00590 0.00000 0.00000 0.00001 0.01867 0.01260 0.00000 0.00131 -0.01242 -0.00004 -0.02229 0.00708 -0.01560 0.00001 -0.00018 0.00000 -0.00001 -0.00572 -0.00001 -0.00006 0.00000 0.00712 -0.00705 0.00000 0.03602 0.00005 -0.09524 -0.00447 0.00982 -0.00001 0.02163 -0.00001 -0.00023 -0.00002 -0.00555 0.00000 0.00000 0.00198 -0.03306 -0.13795 0.00074 1.35585 -0.08268 -0.00964 0.00000 0.01234 -0.00261 0.00003 -0.00006 -0.00001 -0.00003 0.00154 0.24206 -0.07286 0.00000 0.00502 0.00184 0.00000 -0.00211 -0.01323 -0.00160 0.00000 0.00000 0.00000 -0.01520 0.01830 0.00000 -0.02804 0.01194 -0.00002 -0.01119 -0.00080 0.00552 0.00000 0.00495 -0.00001 0.00000 0.01642 0.00000 0.01668 0.00001 0.02133 0.06540 -0.00001 -0.04179 -0.00002 -0.02931 -0.00858 0.00521 0.00001 -0.01150 0.00000 0.00085 -0.00001 -0.00453 0.00000 0.00000 -0.00337 -0.00979 1.29495 -0.00001 0.13669 -0.18578 0.00280 0.00000 0.00454 -0.00615 0.00000 0.00000 0.00059 -0.00015 0.00000 0.00000 -0.00002 0.04739 0.00004 -0.00003 0.08722 -0.00003 0.00000 -0.00001 0.12696 -0.04379 -0.28153 0.00009 0.00005 -0.00775 0.00000 -0.00001 0.17491 -0.00035 0.00005 -0.00008 0.04932 0.00054 0.14849 0.42763 0.00000 0.29718 -0.00005 0.07287 -0.00008 -0.00001 -0.09020 0.00076 -1.35322 -0.00068 -0.00013 0.00016 0.07013 0.00012 0.59857 0.00006 -0.12485 0.00049 -0.05384 0.09042 -0.00002 -0.00018 -0.00007 -1.19024 0.00070 -0.00012 0.00000 0.02383 -0.00001 -0.00001 -0.00008 -0.00021 0.00003 0.00011 -0.00118 0.01550 0.04776 0.00001 -0.10259 0.07637 0.00004 0.10727 -0.02175 0.05725 0.00002 0.00002 -0.00011 -0.20986 -0.16015 -0.00001 -0.01747 0.13928 0.00040 0.23872 -0.10454 0.21146 -0.00013 -0.00369 0.00006 0.00014 0.05834 0.00014 0.01545 0.00003 -0.07024 0.09369 -0.00004 -0.60182 -0.00086 1.57844 0.29328 -0.28986 0.00020 -0.35985 0.00016 0.01891 -0.00019 -0.05571 0.00002 0.00005 0.00662 0.50204 0.09303 -0.00067 -1.30783 0.13952 -0.00265 0.00000 0.02421 0.01397 -0.00012 -0.00003 -0.00004 -0.00015 -0.00174 0.04305 -0.01176 0.00000 -0.03581 -0.01328 0.00000 0.02101 0.12626 0.01549 0.00002 0.00004 0.00001 0.15060 -0.19800 -0.00001 0.32895 -0.14237 0.00027 0.12603 0.00760 -0.06423 -0.00001 -0.06228 0.00016 0.00004 -0.21631 -0.00005 -0.22760 -0.00012 -0.28904 -0.98947 0.00010 0.66921 0.00025 0.48360 0.22964 -0.03323 -0.00008 0.13471 0.00002 0.03417 -0.00008 -0.02915 0.00000 0.00001 0.00270 0.13835 -1.00829 0.00000 -0.14918 0.23081 0.00590 0.00001 0.00537 0.02120 0.00000 0.00000 0.00294 -0.00076 0.00000 0.00000 0.00000 -0.01110 0.00000 0.00000 0.00019 -0.00003 -0.00001 0.00000 0.08164 -0.01162 -0.10350 0.00002 -0.00007 0.21841 -0.00006 0.00023 1.67815 -0.00324 -0.00064 0.00006 0.19936 -0.00029 -0.59166 1.49878 -0.00020 -0.34932 0.00034 -0.46708 0.00053 -0.00004 1.78187 -0.00133 2.09415 0.00065 0.00006 -0.00036 1.51910 0.00100 0.23977 -0.00010 0.94776 -0.00254 0.39670 0.93662 -0.00171 -0.00018 0.00001 0.54850 -0.00031 0.00000 -0.00001 0.11805 -0.00004 -0.00001 -0.00020 -0.00116 0.00059 0.00230 -0.00293 -0.00438 -0.01128 0.00000 0.01110 0.00697 0.00000 0.08018 -0.01328 0.02569 0.00001 0.00001 -0.00004 -0.05770 0.11696 0.00009 0.22620 0.86912 0.00196 1.04394 0.95956 0.80699 -0.00006 0.78773 -0.00192 -0.00006 0.21739 -0.00043 -0.87821 -0.00052 -0.88096 0.59511 0.00064 1.08211 0.00115 -1.17753 -0.14505 1.13905 0.00067 -0.39678 -0.00009 0.44601 0.00214 0.52096 0.00012 0.00113 0.94478 0.38531 0.00686 0.00027 0.58866 0.12815 -0.09441 0.00001 0.08399 0.03483 0.00015 -0.00106 -0.00045 -0.00173 0.00240 -0.00922 0.00297 0.00000 0.00920 0.00345 0.00000 0.05022 0.07265 -0.01311 0.00001 0.00001 0.00001 0.19254 -0.13114 0.00001 0.38768 -0.58680 0.00039 0.16664 -0.57128 -0.73300 0.00040 0.79575 -0.00153 -0.00071 -0.18135 0.00004 0.10595 0.00028 -1.00100 1.05368 0.00002 -1.31977 -0.00048 -0.36409 -0.31171 -0.76770 -0.00011 0.52178 0.00005 -0.53567 0.00062 0.26612 -0.00020 -0.00068 -0.55956 0.75129 0.42278 -0.00001 -0.00277 -0.18268 0.07201 0.00003 0.08229 -0.02646 0.00000 0.58051 0.00000 0.00000 -0.00037 0.00084 0.00118 0.00000 -0.13148 0.02346 0.00001 0.03342 -0.00450 -0.02363 0.00000 -0.00001 0.00000 0.03084 0.02873 0.00000 0.00526 -0.00006 -0.00008 -0.04480 -0.00697 0.01003 0.00000 -0.01475 0.00003 0.00001 0.00002 0.00000 -0.00212 -0.00001 0.02191 -0.00244 0.00000 0.00717 0.00000 -0.01873 -0.01840 0.00844 0.00000 0.00098 -0.00001 0.01226 0.00009 0.02996 -0.00001 0.00000 0.01378 0.15183 0.00170 0.00000 0.00944 -0.00702 0.00000 0.00000 -1.73053 0.00137 0.00001 0.45934 0.00000 0.00000 -0.00045 0.00110 0.00155 0.00000 -0.17460 0.03119 0.00001 0.04474 -0.00589 -0.03143 0.00000 -0.00001 0.00001 0.04124 0.03849 0.00000 0.00702 -0.00024 -0.00010 -0.05855 -0.00876 0.01377 -0.00001 -0.01811 0.00004 0.00002 -0.00016 0.00000 -0.00529 -0.00001 0.02813 -0.00304 0.00000 0.00881 0.00000 -0.02596 -0.02325 0.01234 0.00000 0.00228 -0.00001 0.01946 0.00015 0.04824 -0.00002 0.00001 0.02188 0.25115 0.00268 0.00000 0.01373 -0.00805 0.00004 0.00000 1.88149 -0.00326 -0.00001 0.00843 0.00002 0.00009 0.00062 -0.00200 -0.00291 0.00000 0.49523 -0.08861 -0.00003 -0.13331 0.01447 0.08744 -0.00001 0.00004 -0.00002 -0.12258 -0.11831 -0.00001 -0.01875 0.00339 0.00022 0.12255 0.01183 -0.04496 0.00001 0.01211 -0.00003 -0.00001 0.00430 0.00001 0.07341 0.00006 -0.04423 0.00353 0.00001 -0.00190 0.00002 0.06581 0.02652 -0.05668 0.00002 -0.02765 0.00010 -0.13150 -0.00107 -0.34197 0.00016 -0.00003 -0.14899 -2.03277 -0.02220 -0.00002 -0.09583 0.03746 -0.00340 -0.00001 -0.42156 0.00307 -0.00013 -0.00561 -0.00019 -0.00073 -0.00155 0.00094 0.00197 0.00000 0.45198 -0.09996 -0.00003 -0.15733 0.04144 0.15978 -0.00001 0.00007 -0.00003 -0.15829 -0.11151 0.00001 -0.07252 -0.03159 0.00152 0.92431 0.20847 -0.10234 0.00008 0.52023 -0.00110 -0.00049 -0.03193 -0.00006 -0.38012 -0.00002 -0.66269 0.06165 0.00000 -0.36108 -0.00019 0.19943 0.34130 0.01596 -0.00008 0.18861 -0.00012 0.04863 0.00135 0.45007 -0.00026 -0.00018 0.05161 3.10946 -0.00487 -0.00002 -0.13346 0.10183 0.03068 0.00002 0.40121 0.02240 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00007 0.00000 0.01919 -0.00003 0.00001 0.00004 0.09274 -0.06007 -0.24270 -0.00008 -0.00025 0.64211 0.00001 -0.00002 -0.18409 0.00020 0.00003 -0.00001 -0.16747 -0.00021 -0.05262 -0.13759 0.00000 0.08601 -0.00016 0.22691 0.00006 -0.00001 -0.05537 0.00000 0.01210 -0.00015 0.00021 -0.00010 0.84975 0.00035 -0.22009 -0.00003 0.05058 -0.00006 0.15299 0.08474 -0.00019 0.00002 0.00001 0.04581 0.00002 -0.00002 0.00000 -0.00034 0.00000 0.00000 -0.00006 0.00150 -0.00002 -0.00007 0.00107 -0.00335 -0.00446 0.00000 0.18639 -0.00811 0.00000 0.10610 -0.03933 -0.08727 0.00003 -0.00007 -0.00006 0.22569 0.58499 0.00029 0.02010 -0.04383 0.00032 0.20305 -0.00679 -0.16781 0.00002 0.00296 -0.00003 -0.00005 0.03756 0.00002 0.09166 0.00013 -0.05073 0.03344 -0.00003 0.11287 0.00004 0.46174 -0.66852 0.41759 0.00017 0.17981 -0.00010 -0.00098 -0.00003 -0.01792 0.00004 0.00000 0.00178 -0.04579 -0.02309 0.00000 -0.07445 0.07023 0.00356 0.00000 -0.00858 0.01094 -0.00001 0.00051 -0.00002 -0.00008 0.00056 -0.00088 -0.00158 0.00000 0.06409 -0.01114 0.00000 0.03738 0.07721 -0.02132 0.00002 0.00002 0.00003 0.53316 -0.23406 0.00000 -0.40063 0.15073 0.00005 0.05913 0.12628 0.08374 -0.00001 0.00396 -0.00002 -0.00001 0.01258 -0.00003 -0.13715 -0.00008 0.01586 0.12371 -0.00001 0.16583 0.00004 0.09693 -0.39571 -0.76890 -0.00003 0.09972 0.00005 -0.09587 -0.00021 -0.06154 0.00002 -0.00006 -0.07679 0.03168 0.02927 -0.00001 -0.04654 0.00657 0.00377 0.00000 -0.00154 0.00114 0.00000 0.00000 -0.00033 0.00008 0.00000 0.00000 0.00000 -0.00010 -0.00001 0.00000 0.00030 -0.00001 0.00000 0.00001 0.02909 -0.03146 -0.09307 -0.00003 -0.00011 0.32889 0.00001 -0.00004 -0.30887 0.00042 0.00005 -0.00002 -0.09909 -0.00017 0.01640 -0.21038 0.00002 0.06605 0.00002 0.09209 0.00006 -0.00003 -0.19356 0.00010 -0.09583 -0.00024 -0.00046 0.00021 -1.48693 -0.00071 0.26677 0.00000 -0.13866 0.00014 -0.37135 -0.35157 0.00065 -0.00029 0.00001 -0.01333 0.00009 -0.00005 -0.00001 -0.01277 -0.00003 -0.00001 -0.00017 -0.00162 -0.00005 -0.00019 -0.00322 0.00369 0.00532 0.00000 0.03916 -0.00791 0.00000 0.03109 -0.00702 -0.01996 0.00001 -0.00002 -0.00002 0.08899 0.25569 0.00015 0.00161 -0.09592 0.00038 0.25906 -0.05570 -0.16977 0.00002 0.06643 -0.00013 -0.00015 -0.02725 0.00003 -0.00203 0.00011 -0.17641 -0.00036 -0.00005 -0.16792 -0.00014 0.57709 1.38674 -0.84570 -0.00033 -0.23779 0.00013 0.03439 -0.00015 -0.03296 -0.00011 -0.00011 -0.03603 0.79835 -0.03995 -0.00005 -0.27166 0.16628 0.00766 0.00000 0.07741 0.03078 -0.00011 -0.00043 0.00010 0.00038 -0.00189 0.00096 0.00143 0.00000 0.01289 -0.00250 0.00000 0.01068 0.02513 0.00360 0.00001 0.00001 0.00001 0.23755 -0.11935 0.00000 -0.29779 0.16759 0.00010 0.09674 0.12763 0.11895 -0.00004 -0.02101 0.00002 0.00001 0.05722 -0.00002 -0.04997 -0.00004 0.03395 -0.06086 0.00000 -0.04463 -0.00005 0.26102 0.70846 1.18387 0.00007 -0.25419 -0.00012 0.24263 0.00046 0.12996 -0.00001 0.00023 0.25858 0.09358 -0.01496 -0.00001 -0.05367 0.10232 -0.01618 -0.00001 0.01680 0.01990 0.00000 0.00000 -0.30506 0.51703 -0.00006 0.00003 -0.00017 0.00026 -0.00742 -0.08547 0.08958 0.01523 -0.00209 0.00122 -0.00129 0.00027 -0.00866 0.00546 0.00447 -0.01870 0.02266 0.05914 -0.04900 -0.01429 0.00733 -0.00153 -0.02365 -0.00400 0.00736 0.01847 0.00267 -0.01256 -0.00390 -0.00496 0.00437 -0.01134 0.00116 -0.03920 0.04154 0.00445 0.01659 -0.00697 0.02922 0.10663 0.10388 0.03070 -0.03621 0.00385 -0.00232 -0.00363 0.00076 -0.00379 0.00207 0.00758 -0.00595 -0.00496 -1.24516 -1.24598 -0.00010 0.00067 0.00001 0.00000 -0.22054 0.37381 0.00002 0.00003 -0.00011 0.00019 -0.00933 -0.10768 0.11286 0.01952 -0.00253 0.00154 -0.00157 0.00027 -0.01103 0.00717 0.00555 -0.02355 0.02861 0.07609 -0.06281 -0.01899 0.00800 -0.00274 -0.03109 -0.00547 0.00888 0.02536 0.00300 -0.01814 -0.00416 -0.00751 0.00610 -0.01616 0.00448 -0.05584 0.05838 0.00635 0.02914 -0.01030 0.04791 0.17638 0.17136 0.04151 -0.05125 0.00552 -0.00471 0.00301 -0.00824 -0.00252 0.00125 0.00413 -0.00372 -0.00166 1.36839 1.37073 0.00018 -0.00196 0.00004 0.00005 -0.01012 0.01698 0.00038 -0.00018 0.00032 -0.00093 0.02459 0.28831 -0.30190 -0.06160 0.00365 -0.00020 0.00141 0.00118 0.02566 -0.02458 -0.00837 0.04245 -0.05411 -0.15483 0.12111 0.05739 0.03693 0.00650 0.07873 0.02253 0.00472 -0.07825 0.01353 0.09914 -0.02500 0.04732 -0.02937 0.08247 -0.11513 0.27143 -0.24550 -0.02080 -0.31573 0.07074 -0.45046 -1.68565 -1.65126 -0.15473 0.27348 -0.02836 0.07035 -0.28320 0.35514 -0.06951 0.01407 0.05063 -0.00546 -0.03182 -0.36307 -0.36957 -0.00688 -0.00614 -0.00028 -0.00035 0.00976 -0.01705 -0.00443 0.00112 -0.00259 0.00599 0.01515 0.29294 -0.32153 -0.03147 0.02562 -0.04694 0.02692 -0.00729 0.09268 -0.00637 -0.08174 0.32637 -0.46883 -1.76947 1.55094 0.33345 -0.89761 0.52513 0.72460 0.00247 -0.64287 -0.88385 -0.30091 -0.14605 0.44582 -0.04302 0.08181 0.08909 0.98151 -0.01245 -0.23203 0.01938 0.87279 -0.42872 1.36508 4.14476 3.86017 0.27199 -0.66256 0.05158 -0.01361 0.55216 -1.03888 0.35043 -0.11588 -0.40911 0.15020 0.25785 0.55516 0.54469 0.03254 0.05005 -0.00006 -0.00005 -0.00015 -0.00001 -0.00086 0.00010 -0.00071 0.00048 0.00901 0.00782 0.02394 0.26808 -0.14312 0.11471 0.10245 -0.02902 0.36714 -0.06890 -0.07617 0.19109 -0.14803 -0.02717 -0.03068 -0.02509 0.01535 -0.17873 -0.10059 -0.05897 0.41340 0.09628 0.49182 -0.25061 0.34524 -0.12925 -0.35315 -0.16144 0.44460 0.10454 -0.22324 -0.08966 -0.01353 -0.09751 0.07540 -0.01981 -0.05599 0.26260 -0.01933 0.11065 0.07659 -0.32099 -0.05100 0.01373 -0.03450 -0.07466 0.07062 0.05539 0.00167 -0.00659 0.00358 0.01046 0.00004 0.00005 0.00000 0.00003 0.00060 -0.00033 -0.00024 -0.00079 -0.00916 0.01002 -0.01151 -0.06403 0.00972 0.33938 0.25937 -0.24294 -0.05685 0.09849 0.08440 -0.15072 0.09184 -0.01840 -0.00927 0.03557 -0.25132 0.09631 0.20872 -0.29736 0.27442 -0.09697 0.32204 0.17380 -0.49108 0.53396 -0.01972 0.09123 0.18279 -0.04213 0.22444 -0.03737 -0.00911 0.06565 -0.04430 -0.02499 0.08623 0.00143 0.28833 0.25203 -0.15020 -0.14424 -0.24241 -0.07769 0.01885 0.07877 0.00549 -0.04288 0.00096 0.00181 -0.00382 -0.00747 -0.00001 -0.00002 -0.00003 0.00002 -0.00021 -0.00058 -0.00009 0.00036 0.00122 -0.00026 0.00366 0.11382 0.32595 0.03518 -0.24238 -0.28723 0.03881 -0.09748 0.04629 0.04741 -0.09003 -0.00157 -0.02328 0.00522 0.12694 -0.03760 0.17641 -0.48138 -0.14176 0.20027 -0.31576 -0.54750 0.08733 0.31998 -0.35613 0.15089 -0.14562 -0.05994 -0.12224 -0.04650 -0.00770 -0.01736 0.03097 0.03857 -0.05977 -0.15791 -0.14267 0.28381 -0.32041 0.00573 0.19717 -0.03553 0.02985 -0.03786 0.02982 0.00845 -0.00071 -0.00126 0.00135 0.00253 0.00019 -0.00025 0.00028 -0.00090 0.00289 0.00041 0.00102 0.00024 0.00353 0.00400 -0.00296 0.06422 -0.04050 0.03942 0.03418 -0.00634 0.13300 0.00145 -0.07451 0.14129 -0.24464 -0.21993 0.34479 -0.13007 -0.68589 -1.35444 0.09344 -0.04376 0.70833 0.87407 -0.53988 0.46551 -0.32521 0.00174 0.31930 -0.38059 -1.40371 -0.88712 0.60471 0.10838 -0.03396 -0.48300 0.09974 0.14838 -0.05969 -0.79233 -0.00747 -0.31814 -0.17088 1.15262 -0.45627 0.31126 -0.00648 0.02335 -0.10917 -0.16426 0.02961 0.01659 0.01785 -0.03399 -0.00008 0.00038 0.00014 0.00050 -0.00131 0.00072 0.00036 0.00139 -0.00413 0.00171 -0.00446 -0.02421 -0.00896 0.10562 0.06558 -0.07223 -0.03635 0.04599 -0.01325 -0.05232 0.02983 0.34401 -0.47233 0.20782 -0.80554 0.24157 0.63856 -0.57329 0.88159 -1.05813 -0.15373 -0.36440 1.15089 -0.65937 0.72404 -0.09670 -1.44796 0.58854 -0.60076 0.03131 0.22150 -0.31134 -0.00684 -0.08981 -0.06809 0.12900 -0.97834 -0.72414 0.24272 0.44759 0.72793 -0.20707 -0.02410 -0.11079 -0.00743 0.08337 -0.02109 0.00212 -0.03437 0.01500 0.00002 0.00029 0.00007 -0.00006 0.00026 0.00121 0.00049 -0.00069 -0.00258 0.00462 -0.00298 0.01916 0.10346 0.00435 -0.07444 -0.10060 0.00708 -0.06524 0.00032 0.10622 -0.05314 -0.13667 -0.32028 0.26817 0.71618 -0.22152 1.00257 -0.84278 -0.47869 0.70465 0.44170 0.55056 0.16983 -0.56144 1.54767 -0.54867 0.99004 0.04343 0.35117 0.14742 0.23980 0.00945 0.44836 -0.20008 -0.02704 0.44371 0.52949 -0.86337 1.00212 0.01848 -0.52806 -0.07584 -0.05665 0.05650 -0.05441 -0.01296 0.00084 0.00156 -0.02681 -0.00424 0.00000 0.00000 0.51703 0.30507 -0.00006 0.00003 -0.00017 -0.00026 -0.00742 -0.08544 -0.08960 0.01524 -0.00209 0.00123 0.00129 -0.00027 0.00866 0.00546 0.00447 0.01871 0.02266 0.05916 0.04892 -0.01446 0.00731 -0.00150 0.02366 -0.00406 -0.00734 -0.01846 0.00267 0.01256 -0.00391 0.00495 0.00437 -0.01134 -0.00116 -0.03916 -0.04158 0.00444 0.01659 -0.00698 -0.02931 0.10660 -0.10389 0.03067 0.03622 0.00359 0.00228 0.00361 0.00072 -0.00379 0.00207 -0.00758 -0.00595 -0.00497 -1.24598 1.24516 -0.00010 0.00067 0.00001 0.00000 0.37379 0.22057 0.00002 0.00003 -0.00011 -0.00019 -0.00933 -0.10764 -0.11289 0.01953 -0.00252 0.00154 0.00157 -0.00026 0.01104 0.00716 0.00555 0.02355 0.02861 0.07612 0.06270 -0.01920 0.00797 -0.00270 0.03109 -0.00555 -0.00885 -0.02535 0.00301 0.01814 -0.00418 0.00751 0.00609 -0.01616 -0.00449 -0.05579 -0.05844 0.00633 0.02914 -0.01031 -0.04806 0.17634 -0.17137 0.04147 0.05127 0.00515 0.00465 -0.00306 -0.00828 -0.00253 0.00125 -0.00413 -0.00372 -0.00167 1.36929 -1.36983 0.00018 -0.00196 0.00004 0.00005 0.01707 0.00997 0.00038 -0.00018 0.00032 0.00093 0.02460 0.28821 0.30198 -0.06161 0.00364 -0.00021 -0.00141 -0.00121 -0.02567 -0.02457 -0.00837 -0.04247 -0.05412 -0.15489 -0.12081 0.05778 0.03697 0.00641 -0.07871 0.02264 -0.00485 0.07824 0.01350 -0.09915 -0.02489 -0.04736 -0.02935 0.08248 0.11516 0.27117 0.24577 -0.02070 -0.31577 0.07087 0.45196 -1.68524 1.65127 -0.15440 -0.27332 -0.02607 -0.06976 0.28420 0.35487 -0.06942 0.01405 -0.05060 -0.00540 -0.03180 -0.36331 0.36933 -0.00687 -0.00613 -0.00028 -0.00035 -0.01679 -0.01020 -0.00442 0.00112 -0.00259 -0.00599 0.01515 0.29285 0.32163 -0.03150 0.02560 -0.04697 -0.02691 0.00722 -0.09267 -0.00636 -0.08170 -0.32639 -0.46884 -1.77036 -1.54898 0.33891 -0.89673 0.52362 -0.72592 0.00622 0.64298 0.88337 -0.30090 0.14630 0.44568 0.04368 0.08201 0.08888 -0.98152 -0.01272 0.23193 0.01937 0.87289 -0.42917 -1.36892 4.14335 -3.85994 0.27123 0.66198 0.04588 0.01204 -0.55492 -1.03836 0.35029 -0.11583 0.40915 0.14990 0.25783 0.55549 -0.54430 0.03253 0.05004 0.00006 0.00005 -0.00013 0.00008 0.00086 -0.00010 0.00071 0.00048 -0.00901 -0.00784 0.02392 -0.26806 0.14309 -0.11478 0.10264 -0.02926 0.36714 0.06879 0.07610 0.19101 0.14796 0.02713 -0.03069 0.02523 -0.01507 0.17853 -0.10066 0.06100 0.41336 0.09609 -0.49191 -0.25051 -0.34469 -0.12935 0.35330 0.16141 0.44470 -0.10442 -0.22339 0.08963 0.01353 0.09744 0.07529 0.01984 -0.05585 -0.26261 -0.01994 -0.11074 0.07679 -0.32081 0.05178 -0.01372 0.03449 -0.07466 -0.07060 -0.05540 -0.00166 -0.00660 -0.00358 -0.01046 0.00004 0.00005 0.00002 0.00003 0.00061 -0.00033 -0.00024 0.00079 -0.00916 0.01001 0.01153 -0.06423 0.00977 0.33906 -0.25937 0.24323 0.05700 0.09851 0.08443 0.15084 0.09191 -0.01836 0.00932 0.03559 -0.25132 0.09613 -0.20911 -0.29816 -0.27301 0.09746 0.32162 -0.17422 -0.49054 -0.53463 -0.01964 0.09132 -0.18260 -0.04201 -0.22468 -0.03740 -0.00909 0.06568 0.04434 -0.02495 -0.08627 0.00143 -0.28687 0.25394 0.14983 0.14338 -0.24272 -0.07773 0.01887 -0.07883 0.00550 -0.04293 0.00096 -0.00181 -0.00382 -0.00748 -0.00001 -0.00002 0.00004 0.00001 -0.00021 -0.00058 -0.00009 -0.00036 0.00122 -0.00023 -0.00363 0.11378 0.32580 0.03495 0.24243 0.28737 -0.03882 -0.09749 0.04632 -0.04740 -0.09000 -0.00154 0.02343 0.00514 0.12711 -0.03780 -0.17654 -0.48113 0.14378 -0.19962 -0.31568 0.54738 0.08746 -0.31978 -0.35626 0.15105 0.14565 -0.05996 0.12231 -0.04649 -0.00767 -0.01732 -0.03101 0.03863 0.05963 -0.15776 0.14441 0.28319 0.32033 -0.00545 0.19682 -0.03550 0.02986 0.03789 0.02981 0.00847 -0.00072 0.00126 0.00136 0.00253 -0.00019 0.00025 0.00068 0.00066 -0.00289 -0.00042 -0.00102 0.00024 -0.00353 -0.00400 -0.00296 -0.06421 0.04050 -0.03944 0.03423 -0.00641 0.13300 -0.00150 0.07449 0.14126 0.24460 0.21986 0.34473 0.12886 0.68631 1.35450 0.09265 0.04811 0.70826 0.87393 0.53999 0.46521 0.32421 0.00163 -0.31975 0.38063 -1.40431 0.88645 0.60519 -0.10827 0.03389 0.48318 0.09986 -0.14817 -0.06002 0.79240 -0.00553 0.31890 -0.17115 1.15353 0.45345 -0.31123 0.00650 0.02331 0.10918 0.16424 -0.02961 0.01658 -0.01784 0.03399 -0.00008 0.00038 0.00012 0.00051 -0.00131 0.00072 0.00036 -0.00139 -0.00413 0.00170 0.00446 -0.02426 -0.00895 0.10552 -0.06558 0.07232 0.03641 0.04599 -0.01321 0.05236 0.02994 0.34444 0.47292 0.20608 -0.80530 0.24171 -0.63918 -0.57516 -0.87856 1.05966 -0.15354 0.36527 1.15009 0.66050 0.72412 -0.09632 1.44711 0.58841 0.60166 0.03144 0.22155 -0.31119 0.00679 -0.08971 0.06815 0.12901 0.97417 -0.73038 -0.24169 -0.44492 0.72897 -0.20712 -0.02410 0.11081 -0.00745 0.08349 -0.02110 -0.00214 -0.03437 0.01502 0.00002 0.00029 -0.00009 -0.00002 0.00026 0.00121 0.00049 0.00069 -0.00258 0.00463 0.00300 0.01916 0.10343 0.00427 0.07447 0.10065 -0.00708 -0.06525 0.00035 -0.10624 -0.05315 -0.13648 0.32148 0.26693 0.71656 -0.22224 -1.00234 -0.84114 0.48173 -0.70339 0.44192 -0.55051 0.16954 0.56137 1.54787 -0.54880 -0.99052 0.04395 -0.35112 0.14732 0.23983 0.00945 -0.44833 -0.20058 0.02706 0.44335 -0.53494 -0.86106 -1.00191 -0.01930 -0.52701 -0.07581 -0.05664 -0.05647 -0.05435 -0.01292 0.00086 -0.00160 -0.02680 -0.00423 -0.00002 0.00000 0.00034 -0.00042 -0.00020 0.00011 0.00023 -0.00012 0.00358 0.09243 -0.09876 -0.02494 0.07869 0.17340 0.07374 -0.18484 -0.00116 0.02071 0.06052 -0.04823 -0.01085 -0.02400 -0.00154 -0.11241 0.05301 0.00555 -0.11702 0.02623 -0.03563 0.04294 0.01221 0.04671 -0.07380 0.06376 -0.06717 -0.01784 -0.02004 -0.07954 0.03540 -0.04948 -0.03714 -0.01915 -0.11313 0.05601 -0.05662 0.38974 -0.78092 -0.76181 0.70322 0.00088 0.62505 0.04533 -0.00099 0.00444 -0.02107 0.01982 0.01490 0.02054 -0.00042 0.00336 0.00023 -0.00013 -0.00235 0.00281 0.00375 -0.00026 0.00200 -0.00312 0.00171 0.00654 -0.00459 -0.01880 0.05718 0.12826 0.05502 -0.11844 -0.00166 0.01458 0.09016 -0.12706 0.04667 0.28129 -0.01089 -0.69049 0.72129 -0.41622 -1.42144 1.09085 -0.53438 0.95170 -0.15416 0.14287 -0.50569 -0.01324 -0.75196 -0.16658 0.40562 -0.76282 0.52774 0.26122 -0.40855 0.08627 -0.22102 -0.84316 -0.87483 -0.62110 1.36368 1.43319 -1.14097 -0.48685 -0.81595 -0.00650 0.04356 0.20859 -0.12195 -0.20663 -0.08989 -0.12715 0.01431 -0.04124 -0.00001 0.00006 0.00018 -0.00049 -0.00008 -0.00003 0.00001 -0.00035 0.00494 0.08535 -0.09945 -0.09257 0.11476 -0.13250 -0.15403 0.02572 -0.13684 -0.03056 0.01082 -0.01248 -0.01937 0.09439 0.03775 0.04686 -0.08687 -0.04829 -0.00099 0.01619 0.10905 0.06043 -0.04326 -0.00484 -0.04721 -0.02911 0.00628 -0.01629 -0.12251 -0.01997 0.04242 -0.01267 -0.08391 -0.07100 0.08163 -0.11302 0.15372 0.95797 0.17467 0.31999 0.21905 -1.02399 -0.19107 -0.14580 0.00142 0.02804 0.00778 0.00667 0.02082 0.01473 -0.00546 0.00150 0.00022 -0.00020 -0.00143 0.00323 0.00359 0.00009 0.00118 -0.00258 0.00430 0.00267 -0.01105 -0.06162 0.06131 -0.06733 -0.09900 0.02358 -0.11635 0.00416 -0.01497 -0.03121 -0.06792 0.76214 -0.14723 -0.11355 -0.92904 -1.02475 -0.23087 -0.06848 1.63231 0.48965 0.22444 -0.00361 0.02015 -0.14856 -0.12058 -0.44958 -1.15506 -0.50679 0.64315 -0.04185 -0.17103 -0.31198 -0.17391 -0.77107 -1.15380 -1.46684 -0.47082 -0.55820 -0.37748 1.77620 0.61850 0.26842 0.01184 0.15864 -0.10286 -0.19080 -0.11795 -0.09451 0.01271 -0.03931 -0.00002 0.00007 0.00033 -0.00036 -0.00017 -0.00024 0.00005 -0.00015 0.00500 0.09060 -0.09954 -0.09075 -0.16450 -0.00625 0.14280 0.14329 -0.02364 0.06190 -0.03503 -0.01635 0.07929 -0.02979 -0.07560 0.05967 0.08886 -0.05147 0.08916 -0.03684 -0.02648 0.08079 0.03797 0.04817 -0.00188 -0.01677 0.05836 -0.06125 0.00537 -0.08834 0.04231 0.02098 -0.02792 -0.09774 0.13790 0.10563 -0.13278 -0.05662 -0.66928 0.61944 -0.74365 -0.29027 0.84278 -0.20958 0.02484 0.00672 0.01039 0.01109 0.01317 0.01989 -0.00600 0.00270 0.00022 -0.00006 -0.00220 0.00284 0.00357 -0.00026 0.00238 -0.00310 0.00167 0.01031 -0.00911 -0.06330 -0.09706 -0.00474 0.09020 0.08358 -0.03523 0.04530 -0.03801 0.00800 0.18810 0.28869 -0.76305 0.11878 0.96128 -0.70494 0.70330 -1.07105 -0.41530 1.36936 0.06195 -0.12903 0.11181 -0.16658 0.69884 -0.29396 0.51040 -0.64651 0.58329 0.06962 -0.09595 -0.06682 0.01934 -1.08422 -0.87606 0.25395 1.22572 -1.19343 1.52257 0.15893 -1.21064 0.29023 0.03563 0.20747 -0.15281 -0.19748 -0.09293 -0.12193 0.00050 -0.03995 -0.00002 0.00000 -0.00050 -0.00020 -0.00020 0.00011 0.00023 0.00012 0.00358 0.09240 0.09879 -0.02499 0.07864 0.17321 -0.07376 0.18501 0.00114 0.02071 0.06052 0.04825 -0.01085 -0.02401 0.00118 -0.11240 0.05298 0.00568 0.11705 0.02626 0.03551 -0.04297 0.01221 -0.04674 -0.07370 -0.06385 -0.06717 -0.01784 0.02005 -0.07952 -0.03546 -0.04949 -0.03710 -0.01912 0.11319 0.05613 0.05668 0.38913 0.77652 -0.76729 -0.70226 0.00082 0.62526 0.04535 -0.00099 -0.00446 -0.02108 0.01983 0.01492 -0.02053 -0.00041 0.00336 0.00023 -0.00013 0.00342 0.00133 0.00375 -0.00026 0.00200 0.00313 0.00171 0.00654 0.00458 -0.01883 0.05715 0.12815 -0.05504 0.11857 0.00163 0.01457 0.09015 0.12710 0.04668 0.28119 0.00844 -0.69040 0.72090 -0.41464 1.42261 1.09113 0.52986 -0.95339 -0.15403 -0.14293 -0.50560 0.01280 -0.75215 -0.16671 -0.40544 -0.76239 -0.52851 0.26112 -0.40867 0.08642 0.22188 -0.84303 0.87467 -0.61991 -1.35515 1.44318 1.13949 0.48445 -0.81728 -0.00655 0.04355 -0.20865 -0.12182 -0.20667 -0.08997 0.12710 0.01430 -0.04124 -0.00002 0.00007 -0.00046 -0.00016 -0.00017 -0.00024 0.00005 0.00015 0.00500 0.09055 0.09954 -0.09074 -0.16442 -0.00614 -0.14282 -0.14336 0.02366 0.06191 -0.03504 0.01634 0.07930 -0.02973 0.07587 0.05940 0.08889 -0.05154 -0.08911 -0.03681 0.02658 -0.08077 0.03798 -0.04815 -0.00185 0.01676 0.05837 -0.06125 -0.00539 -0.08834 -0.04239 0.02097 -0.02793 -0.09772 -0.13800 0.10564 0.13258 -0.05625 0.67340 0.61614 0.74368 0.29187 0.84129 -0.20954 0.02483 -0.00672 0.01039 0.01109 0.01317 -0.01986 -0.00601 0.00270 0.00022 -0.00006 0.00330 0.00142 0.00357 -0.00026 0.00238 0.00309 0.00167 0.01031 0.00912 -0.06329 -0.09701 -0.00468 -0.09022 -0.08364 0.03524 0.04532 -0.03802 -0.00802 0.18812 0.28910 0.76361 0.11603 0.96142 -0.70526 -0.70246 -1.07068 0.41930 -1.36777 0.06231 0.12883 0.11170 0.16668 0.69872 -0.29390 -0.51076 -0.64567 -0.58366 0.06944 -0.09594 -0.06668 -0.01834 -1.08435 0.87614 0.25343 -1.23340 -1.18705 -1.52226 -0.16113 -1.20852 0.29029 0.03562 -0.20745 -0.15265 -0.19745 -0.09297 0.12181 0.00052 -0.03994 -0.00001 0.00006 -0.00039 -0.00034 -0.00008 -0.00003 0.00001 0.00035 0.00494 0.08532 0.09947 -0.09256 0.11473 -0.13242 0.15408 -0.02582 0.13687 -0.03059 0.01082 0.01247 -0.01937 0.09439 -0.03764 0.04699 -0.08689 -0.04830 0.00101 0.01564 -0.10909 -0.06048 -0.04326 0.00486 -0.04722 0.02906 0.00628 -0.01628 0.12251 -0.01994 -0.04243 -0.01267 -0.08395 -0.07100 -0.08142 -0.11307 -0.15392 0.95810 -0.17248 0.32131 -0.22006 1.02317 -0.19317 -0.14579 0.00141 -0.02805 0.00780 0.00666 0.02082 -0.01472 -0.00546 0.00150 0.00022 -0.00020 0.00281 0.00214 0.00359 0.00009 0.00118 0.00258 0.00431 0.00267 0.01105 -0.06162 0.06129 -0.06728 0.09903 -0.02364 0.11637 0.00415 -0.01497 0.03120 -0.06792 0.76230 0.14634 -0.11416 -0.92954 -1.02442 0.23172 -0.07582 -1.63156 -0.48966 0.22415 0.00379 0.02014 0.14858 -0.12084 -0.44952 1.15492 -0.50635 -0.64357 -0.04200 -0.17105 -0.31187 0.17455 -0.77087 1.15408 -1.46697 0.46723 -0.56118 0.37942 -1.77410 0.62212 0.26859 0.01181 -0.15865 -0.10277 -0.19081 -0.11800 0.09442 0.01274 -0.03931 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74966 1.22037 0.89734 1.08547 0.85138 0.21320 1.97985 1.98375 1.96855 0.00755 0.00802 0.01367 0.50170 0.45719 0.35136 0.16838 0.08026 0.28754 1.13247 0.85936 0.95341 0.96928 1.25424 1.20366 0.94294 0.52235 0.37407 0.41277 1.17410 0.81445 0.70954 0.81957 0.94210 0.93207 0.91541 0.25768 0.23954 0.26610 1.17410 0.81445 0.70953 0.81958 0.94211 0.93208 0.91537 0.25767 0.23954 0.26614 0.50646 0.25502 0.50319 0.22256 0.49983 0.21748 0.50646 0.25502 0.49978 0.21755 0.50318 0.22258 -0.0014 4.1316 1.2151 4.3066 -30.3592 -38.9869 -28.8970 0.0029 0.0005 -1.0936 2.3885 -6.2392 3.8507 0.0029 0.0005 -1.0936 0.0058 5.5648 -4.1754 -0.0038 -4.5501 -0.7269 0.0017 -1.9561 0.9567 -0.0006 -275.9133 -216.2916 -51.4126 0.0011 0.0024 -0.0039 4.4325 0.0000 -0.1231 -84.5295 -54.4406 -41.3910 -0.7112 -0.0018 -0.0012 0 0 0 0 0 0 0 0 0 0 68.1063 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/CRV:3.1,4.3/rA:10Si3O1CCHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; 0.000000 1.616712 0.000000 1.901357 3.097930 0.000000 1.901357 3.097927 3.181210 0.000000 2.520078 3.801150 1.106158 3.412921 0.000000 2.504210 3.181912 1.102242 4.118242 1.793413 0.000000 2.519317 3.799612 1.106272 3.411198 1.783106 1.793060 0.000000 2.520084 3.801454 3.412497 1.106156 3.276426 4.408180 3.728310 0.000000 2.519311 3.799303 3.411623 1.106273 3.729585 4.406544 3.273561 1.783107 0.000000 2.504208 3.181906 4.118241 1.102242 4.408303 4.949367 4.406420 1.793430 1.793042 0.000000 6.1394949 5.8037232 3.1007563 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 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= 813 LenP2D= 2934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 1.56D-02 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= 59 59 59 59 59 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -443.736917017908 -443.831548111187 -0.094631093279 -443.942484646603 -0.110936535416 -443.174687748665 0.767796897938 -444.083192677974 -0.908504929309 -444.120239323000 -0.037046645026 -444.121613299931 -0.001373976931 -444.121636237388 -0.000022937457 -444.121637600221 -0.000001362833 -444.121620907647 0.000016692574 -444.121620896868 0.000000010779 -444.121620893213 0.000000003655 -444.121620945183 -0.000000051970 -444.121620946005 -0.000000000822 -444.121620946093 -0.000000000088 -444.121620946095 -0.000000000002 -444.121620946094 0.000000000000 -444.121620946 17 4.431543103681e+02 -1.380700188299e+03 3.289904342138e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2587357. IVT= 30210 IEndB= 30210 NGot= 4160749568 MDV= 4159043994 LenX= 4159043994 LenY= 4159039953 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. -5.48804763e-04 1.62550335e+00 4.78039322e-01 1 2 3 4 5 6 7 8 9 10 14 8 6 6 1 1 1 1 1 1 -0.000072799 0.130144114 0.005193215 0.000052402 -0.173262624 -0.034480190 -0.017296515 0.018514566 0.020034266 0.017340756 0.018552597 0.019974680 -0.004412117 0.008524189 0.001046866 -0.005525380 -0.002824080 0.000690105 0.004398103 -0.002676417 -0.007125788 0.004405462 0.008531842 0.001045165 -0.004398885 -0.002691200 -0.007051663 0.005508974 -0.002812986 0.000673344 0.173262624 0.041100820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -444.160357693683 -443.828610335911 0.331747357772 -444.166835837452 -0.338225501541 -444.166706828284 0.000129009168 -444.167131124435 -0.000424296151 -444.167140607884 -0.000009483449 -444.167141033819 -0.000000425935 -444.167144701467 -0.000003667648 -444.167144724446 -0.000000022979 -444.167144669060 0.000000055386 -444.167144730111 -0.000000061051 -444.167144731207 -0.000000001096 -444.167144731252 -0.000000000045 -444.167144731251 0.000000000001 -444.167144731 14 4.424272488898e+02 -1.363249339523e+03 3.205830815684e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2587357. IVT= 30210 IEndB= 30210 NGot= 4160749568 MDV= 4159043994 LenX= 4159043994 LenY= 4159039953 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 -65.487916 -18.722217 -9.903379 -9.903371 -5.110334 -3.524450 -3.519413 -3.518158 -0.822690 -0.662713 -0.642337 -0.424374 -0.391199 -0.385980 -0.377446 -0.376029 -0.312331 -0.278299 -0.250773 -0.208242 -0.078400 -0.020165 0.064210 0.082119 0.113575 0.122448 0.155327 0.165873 0.171325 0.191313 0.237754 0.257966 0.258521 0.267482 0.280608 0.351739 0.365693 0.366166 0.448315 0.483684 0.700034 0.705775 0.771887 0.811435 0.898374 0.990003 1.025084 1.029720 1.035314 1.091381 1.127852 1.399758 4.711263 4.899673 4.973224 5.420291 22.540885 22.570566 41.461327 142.753412 92.154755 29.121219 15.955259 15.956136 13.054738 12.097835 12.087456 12.097757 2.861354 1.345948 1.331959 1.618473 0.919699 0.988746 0.992658 0.965843 1.350361 2.302150 1.905296 2.105985 1.645062 1.614611 1.008131 1.261106 1.357849 0.737980 0.892396 1.273503 1.306566 1.219387 1.514881 1.399567 1.502047 1.149537 1.336629 1.226042 1.808567 2.276448 2.387227 3.043222 2.418844 2.764109 2.702293 2.709909 3.097954 2.660115 2.543057 2.495741 2.575553 2.556579 2.548686 4.985910 9.548392 9.644216 9.698155 22.103050 57.396192 57.392583 105.854345 369.673212 4.424272488898D+02 PT342.500S 2017-04-28T12:17:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Si O C C H H H H H H 1.174753 -0.624544 -1.070549 -1.070557 0.238523 0.274249 0.282689 0.238522 0.282667 0.274248 0.00000 -3.52445 -3.51941 -3.51816 -0.82269 -0.66271 -0.64234 -0.42437 -0.39120 -0.38598 -0.37745 -0.37603 -0.31233 -0.27830 -0.25077 -0.20824 -0.07840 -0.02017 0.06421 0.08212 0.11357 0.12245 0.15533 0.16587 0.17132 0.19131 0.23775 0.25797 0.25852 0.26748 0.28061 0.35174 0.36569 0.36617 0.44831 0.48368 0.70003 0.70578 0.77189 0.81143 0.89837 0.99000 1.02508 1.02972 1.03531 1.09138 1.12785 1.39976 4.71126 4.89967 4.97322 5.42029 22.54089 22.57057 41.46133 142.75341 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 -65.48792 -18.72222 -9.90338 -9.90337 -5.11033 -3.52445 -3.51941 -3.51816 -0.82269 -0.66271 -0.64234 -0.42437 -0.39120 -0.38598 -0.37745 -0.37603 -0.31233 -0.27830 -0.25077 -0.20824 -0.07840 -0.02017 0.06421 0.08212 0.11357 0.12245 0.15533 0.16587 0.17132 0.19131 0.23775 0.25797 0.25852 0.26748 0.28061 0.35174 0.36569 0.36617 0.44831 0.48368 0.70003 0.70578 0.77189 0.81143 0.89837 0.99000 1.02508 1.02972 1.03531 1.09138 1.12785 1.39976 4.71126 4.89967 4.97322 5.42029 22.54089 22.57057 41.46133 142.75341 0.40235 0.00000 0.00000 0.00000 -0.11261 0.00000 0.00002 0.00000 0.01054 0.00904 0.00000 0.02311 0.00000 -0.00417 0.00000 0.00000 0.00000 0.00537 0.00000 0.00000 0.00005 0.01454 0.00214 0.00000 0.01607 0.00000 0.00221 -0.00002 0.00000 0.00000 -0.00365 0.00000 0.00000 -0.00001 -0.00097 0.00000 -0.00735 -0.02808 0.00000 0.00104 -0.00370 0.00000 0.00000 -0.00528 0.00000 -0.00301 0.00000 0.00000 0.00000 -0.00178 0.00000 -0.00300 0.00003 0.00000 0.00214 0.11081 -0.00035 0.00000 -0.00012 -1.50749 0.66514 0.00000 0.00000 0.00001 -0.30989 0.00000 0.00005 0.00000 0.03041 0.02609 0.00000 0.06692 0.00000 -0.01203 0.00000 0.00000 0.00000 0.01560 0.00000 0.00000 0.00013 0.04271 0.00591 0.00000 0.04603 0.00000 0.00624 -0.00006 0.00000 0.00000 -0.01068 0.00000 0.00000 -0.00002 -0.00389 0.00000 -0.02064 -0.07887 0.00000 0.00316 -0.00916 0.00000 0.00000 -0.01451 0.00000 -0.00807 0.00000 0.00000 0.00000 -0.00516 0.00000 -0.00725 0.00013 0.00000 0.00830 0.43731 -0.00072 0.00000 -0.00003 1.79834 0.01464 -0.00002 0.00000 -0.00007 0.51060 0.00000 -0.00013 0.00000 -0.06294 -0.05407 0.00000 -0.14114 -0.00001 0.02482 0.00000 0.00000 0.00000 -0.03325 0.00000 0.00000 -0.00030 -0.09599 -0.00992 0.00000 -0.09265 0.00001 -0.01167 0.00012 0.00000 0.00000 0.02347 0.00000 -0.00001 0.00001 0.01830 0.00000 0.03768 0.14402 0.00000 -0.00810 0.00437 0.00005 0.00000 0.02324 0.00000 0.01070 0.00001 -0.00001 0.00000 0.01075 0.00000 0.00114 -0.00068 0.00000 -0.04313 -2.37361 0.00511 0.00000 -0.00039 -1.22329 -0.00487 -0.00001 0.00000 0.00009 0.59642 0.00000 0.00007 0.00000 -0.11026 -0.09850 0.00000 -0.25998 0.00000 0.04981 0.00000 0.00000 0.00000 -0.06283 -0.00002 0.00000 -0.00049 -0.15857 -0.03828 0.00000 -0.23081 0.00001 -0.03592 0.00025 0.00000 0.00000 0.04634 0.00000 -0.00001 0.00028 -0.02857 0.00000 0.12972 0.49573 0.00000 -0.00781 0.12626 -0.00024 0.00000 0.11648 0.00000 0.07973 -0.00009 -0.00005 0.00000 0.03318 0.00000 0.11948 0.00070 0.00000 0.04412 2.71011 -0.00396 0.00000 0.00646 0.77517 0.00192 0.00042 0.00000 -0.00024 0.05774 -0.00001 -0.00056 0.00000 0.18344 0.16246 0.00000 0.46168 -0.00005 -0.10002 0.00000 0.00001 0.00000 0.13286 0.00006 0.00000 0.00000 -0.02091 0.17313 0.00000 0.71187 -0.00003 0.12730 -0.00049 0.00000 0.00000 -0.13680 0.00000 0.00002 -0.00195 0.26775 0.00001 -0.61758 -2.36132 -0.00001 -0.12666 -0.70870 0.00122 0.00000 -0.26674 0.00000 -0.56378 0.00127 0.00047 -0.00001 -0.42738 0.00000 -0.44703 -0.00020 0.00000 -0.02082 -1.63881 0.00392 0.00000 -0.03130 -0.34005 -0.00107 0.00106 0.00003 0.00602 -0.02145 0.00000 -0.00308 0.00000 0.01585 0.02666 0.00000 0.25398 0.00014 -0.02244 0.00000 -0.00003 0.00000 0.06932 -0.00020 0.00000 0.00637 2.23850 -0.47801 0.00000 0.37144 0.00064 0.82303 0.00442 -0.00001 0.00000 0.65654 0.00000 -0.00030 0.00278 0.45260 -0.00002 0.93939 3.59744 0.00001 1.23621 -0.44915 0.00476 -0.00001 -1.42258 0.00000 1.51468 -0.00531 -0.00196 0.00003 1.89028 -0.00001 -0.41872 0.00012 0.00000 0.23081 0.93141 -0.23660 0.00000 -0.06230 0.19024 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00003 -0.00027 1.01039 -0.00002 0.00001 0.05516 0.00001 0.00000 0.00001 -0.05891 -0.00190 0.15713 -0.00004 0.00000 -0.00377 0.00001 0.00000 -0.00002 -0.09521 0.00002 0.00021 0.00002 -0.00032 -0.08467 -0.14560 0.00001 -0.01233 -0.00005 -0.00002 -0.00001 0.05629 0.00006 -0.00001 0.31842 -0.00010 0.00001 0.00001 -0.04823 -0.00001 -0.05866 0.00000 0.00006 -0.00001 0.01482 0.00000 -0.01671 0.00001 0.00000 0.27103 -0.00008 0.00000 0.00000 0.00278 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00006 0.00028 0.25948 0.97603 0.00027 0.07452 -0.04862 0.00001 -0.05288 -0.01559 -0.03243 -0.00002 0.00000 0.00004 0.13925 -0.03118 0.00000 -0.05191 0.00665 0.08923 -0.00003 -0.07658 -0.00006 -0.07005 -0.00289 -0.00001 -0.00004 -0.02464 0.00001 -0.00001 0.03448 0.02497 -0.00004 0.06457 -0.05015 0.00008 0.34741 -0.03415 -0.00660 -0.00001 0.05028 -0.00001 0.00834 -0.00260 -0.00001 0.00001 -0.00152 -0.00001 -0.02198 0.06118 0.00007 0.27714 -0.00802 -0.00322 0.00000 0.00387 -0.00059 0.00000 0.00002 0.00000 -0.00002 -0.00007 0.97716 -0.25918 -0.00004 -0.01974 0.01296 0.00000 0.01408 -0.05788 0.00897 0.00000 0.00000 -0.00001 -0.03703 -0.11714 0.00000 -0.19551 -0.00115 -0.02371 0.00000 0.02037 0.00002 0.01873 -0.00923 0.00004 0.00000 0.00658 0.00006 0.00000 0.12962 -0.00634 -0.00019 0.27610 -0.06350 -0.00003 -0.09223 0.00893 -0.02588 0.00001 -0.01343 0.00001 -0.00222 -0.00995 0.00000 0.00004 0.00039 0.00000 0.00584 0.23032 -0.00002 -0.07361 0.00202 0.00086 0.00000 -0.00102 0.00015 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00001 -0.00007 0.25140 0.00000 0.00000 0.00995 0.00000 0.00000 0.00000 -0.01109 -0.00036 0.02756 -0.00001 0.00000 -0.00282 0.00000 0.00000 -0.00001 -0.01771 0.00000 0.00004 0.00000 -0.00007 -0.01794 -0.02998 0.00000 -0.01804 0.00008 0.00000 0.00000 0.00394 0.00001 0.00000 0.07991 -0.00002 0.00001 0.00000 -0.01839 -0.00001 -0.03511 0.00000 0.00000 0.00001 0.00248 0.00000 -0.00102 0.00001 -0.00001 1.34354 -0.00037 0.00001 0.00000 0.00830 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00011 0.00008 0.06484 0.24277 0.00007 0.01274 -0.00903 0.00000 -0.00971 -0.00299 -0.00706 0.00000 0.00000 0.00001 0.02344 -0.00579 0.00000 -0.00920 0.00394 0.01898 0.00000 -0.01758 -0.00001 -0.01220 0.00079 -0.00001 -0.00001 -0.01236 0.00000 0.00000 0.00845 -0.00218 -0.00001 0.01834 -0.00978 0.00002 0.08684 -0.02672 0.00004 0.00000 0.02844 -0.00001 0.00460 0.00144 0.00000 -0.00001 0.00840 0.00000 -0.04176 0.33546 0.00036 1.31579 -0.02826 -0.00799 0.00000 0.00975 -0.00090 0.00000 0.00004 0.00000 -0.00003 -0.00002 0.24417 -0.06447 -0.00001 -0.00338 0.00241 0.00000 0.00258 -0.01107 0.00194 0.00000 0.00000 0.00000 -0.00623 -0.02176 0.00000 -0.03469 -0.00093 -0.00504 0.00000 0.00468 0.00000 0.00322 0.00322 -0.00001 0.00000 0.00330 0.00002 0.00000 0.03170 0.00066 -0.00005 0.07399 -0.01806 -0.00001 -0.02305 0.00707 -0.00040 0.00000 -0.00759 0.00000 -0.00123 0.00545 0.00000 -0.00003 -0.00221 0.00000 0.01106 1.26299 -0.00008 -0.34948 0.00706 0.00213 0.00000 -0.00258 0.00023 0.00000 0.00000 -0.00057 0.00000 0.00000 0.00000 -0.00001 0.04608 0.00003 -0.00002 -0.08038 -0.00002 0.00000 -0.00002 0.10796 0.00351 -0.28734 0.00008 -0.00001 0.01338 -0.00001 0.00001 0.00006 0.21639 -0.00007 -0.00050 -0.00004 0.00097 0.24926 0.41608 -0.00004 0.22322 -0.00092 -0.00004 -0.00001 -0.06140 -0.00011 0.00001 -1.33578 0.00042 -0.00015 -0.00004 0.35864 0.00011 0.47148 0.00002 -0.00035 0.00007 -0.10802 0.00002 0.06264 -0.00010 0.00001 -1.16872 0.00035 -0.00001 0.00000 0.02428 0.00000 0.00000 -0.00003 -0.00021 0.00000 0.00014 -0.00029 0.01105 0.04678 0.00001 -0.09609 0.07114 -0.00002 0.08666 0.02882 0.06799 0.00003 -0.00001 -0.00008 -0.27248 0.06087 0.00000 0.11050 -0.03592 -0.21176 0.00006 0.23199 0.00011 0.13307 -0.00751 0.00010 0.00011 0.13974 0.00000 0.00003 -0.11911 0.04697 0.00020 -0.28771 0.13698 -0.00035 -1.46588 0.53047 0.02709 0.00009 -0.41500 0.00012 -0.07650 0.00183 0.00006 -0.00003 -0.07171 0.00002 0.37109 -0.25626 -0.00031 -1.22705 0.04625 -0.00513 0.00001 0.01739 0.00499 0.00001 0.00005 0.00000 -0.00004 0.00007 0.04159 -0.01242 0.00000 0.02545 -0.01896 0.00000 -0.02308 0.10678 -0.01871 0.00000 0.00000 0.00002 0.07245 0.22865 0.00000 0.41643 0.00814 0.05623 0.00000 -0.06174 -0.00003 -0.03522 -0.03036 0.00014 -0.00003 -0.03730 -0.00023 -0.00001 -0.44703 -0.01362 0.00081 -1.14445 0.28349 0.00013 0.38917 -0.13995 0.11319 -0.00002 0.11071 -0.00004 0.02044 0.00628 -0.00002 0.00001 0.01903 -0.00001 -0.09839 -0.96478 0.00007 0.32590 -0.01176 0.00139 0.00000 -0.00461 -0.00128 0.00000 0.00000 -0.00413 0.00002 0.00000 0.00000 0.00000 -0.01170 0.00000 0.00000 0.00602 -0.00003 -0.00002 -0.00001 0.06251 0.00222 -0.10733 -0.00002 0.00001 0.31175 -0.00001 -0.00009 0.00022 1.39413 -0.00004 -0.00174 -0.00054 -0.00173 -0.20745 1.51841 -0.00014 -0.11248 0.00025 0.00041 0.00030 -1.39938 -0.00106 0.00002 2.49701 -0.00046 0.00013 0.00013 -1.20699 0.00013 1.08892 -0.00016 0.00529 0.00161 1.40782 -0.00016 1.65544 -0.00034 -0.00002 0.58128 -0.00014 -0.00006 0.00003 0.16855 -0.00004 -0.00001 -0.00026 -0.00186 0.00001 0.00234 -0.00375 -0.00251 -0.01071 0.00000 -0.00305 0.01097 0.00000 0.08891 0.01883 0.02643 0.00002 -0.00002 -0.00003 0.05449 0.06767 0.00009 0.15693 0.33174 -0.78714 0.00037 0.11616 0.00161 1.92696 0.21786 -0.00102 0.00052 0.50904 -0.00008 0.00000 -0.15731 -1.07661 -0.00073 0.64161 0.71269 0.00065 1.60913 -0.45875 -0.23593 -0.00037 -0.43354 0.00032 0.55123 -0.09423 -0.00107 0.00082 0.60075 0.00036 1.18346 0.11995 0.00016 0.49651 0.21422 -0.09255 0.00004 0.14147 0.04605 0.00007 0.00049 0.00000 -0.00063 0.00100 -0.00945 0.00285 0.00000 0.00082 -0.00290 0.00000 -0.02357 0.07007 -0.00754 0.00000 0.00001 0.00001 -0.01423 0.25634 0.00000 0.58673 -0.09093 0.20992 -0.00008 -0.02946 -0.00043 -0.51918 0.75329 -0.00341 0.00035 -0.13577 -0.00018 0.00000 -0.58969 0.28462 -0.00124 1.54351 -0.63805 -0.00022 -0.42753 0.11776 -0.90333 -0.00008 0.11710 0.00004 -0.14819 -0.34250 0.00026 0.00155 -0.16277 -0.00040 -0.31293 0.45128 -0.00003 -0.13199 -0.05720 0.02479 -0.00002 -0.03740 -0.01226 0.00000 0.58059 0.00000 0.00000 -0.00015 0.00000 0.00066 0.00000 -0.13380 0.01961 0.00000 0.03429 -0.00006 -0.01658 0.00000 0.00000 0.00000 0.04258 -0.00003 0.00000 0.00005 0.02514 0.02346 0.00000 -0.00033 -0.00003 -0.03508 -0.00031 0.00000 0.00000 -0.00581 0.00000 0.00000 0.00005 0.01671 0.00000 -0.00192 -0.00721 0.00000 0.01056 -0.02421 0.00009 0.00000 -0.00234 0.00000 0.00136 -0.00002 -0.00001 0.00000 -0.00965 0.00000 0.15453 0.00001 0.00000 0.01111 -0.00179 -0.00001 0.00000 -1.73043 0.00006 0.00000 0.45938 0.00000 0.00000 -0.00017 0.00000 0.00076 0.00000 -0.17740 0.02611 0.00000 0.04588 -0.00008 -0.02190 0.00000 0.00000 0.00000 0.05713 -0.00004 0.00000 0.00006 0.03290 0.03044 0.00000 -0.00006 -0.00004 -0.04538 -0.00041 0.00000 0.00000 -0.00702 0.00000 0.00000 0.00006 0.02081 0.00000 -0.00288 -0.01082 0.00000 0.01464 -0.03339 0.00013 0.00000 -0.00370 0.00000 0.00198 -0.00004 -0.00002 0.00000 -0.01571 0.00000 0.25419 0.00001 0.00000 0.01288 -0.00052 0.00002 0.00000 1.88009 -0.00021 0.00004 0.00802 0.00000 0.00004 0.00045 0.00000 -0.00080 0.00000 0.50621 -0.07661 0.00000 -0.13773 0.00019 0.05900 0.00000 0.00000 0.00000 -0.17361 0.00015 0.00000 -0.00014 -0.07574 -0.06276 0.00000 -0.00988 0.00010 0.08961 0.00079 0.00000 0.00000 0.00157 0.00000 -0.00001 -0.00012 -0.02148 0.00000 0.01537 0.05820 0.00000 -0.04552 0.11250 -0.00040 0.00000 0.02849 0.00000 -0.00932 0.00028 0.00012 0.00000 0.11730 0.00000 -2.01531 -0.00009 0.00000 -0.06432 -0.03665 -0.00161 0.00000 -0.41069 -0.00805 -0.00017 -0.00509 0.00000 -0.00016 -0.00185 0.00000 0.00050 0.00000 0.47164 -0.07381 0.00000 -0.15869 0.00051 0.11341 0.00000 -0.00001 0.00000 -0.19386 0.00008 0.00000 -0.00080 -0.40210 -0.43447 0.00000 0.04869 0.00071 0.81611 0.00754 -0.00003 0.00000 0.18374 0.00000 0.00007 -0.00109 -0.55315 0.00000 -0.03372 -0.13234 0.00000 0.08805 0.13881 -0.00059 0.00000 -0.01326 0.00000 -0.01058 -0.00066 -0.00020 0.00000 -0.16069 0.00000 2.86712 0.00009 0.00000 -0.08102 0.15208 0.00726 0.00000 0.36796 0.03095 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00005 0.00000 -0.01071 -0.00003 0.00000 0.00002 0.06372 0.00208 -0.17743 -0.00016 -0.00002 0.66663 0.00002 0.00008 0.00005 -0.25476 0.00002 0.00070 -0.00002 -0.00026 -0.06063 -0.16580 -0.00001 0.20546 -0.00154 -0.00009 -0.00001 0.10852 0.00006 -0.00009 -0.10098 0.00011 0.00022 0.00013 -0.79175 -0.00002 0.28005 0.00000 0.00067 -0.00019 0.20044 -0.00001 0.20477 0.00003 0.00000 0.03010 0.00003 -0.00001 0.00000 0.00679 0.00000 0.00000 -0.00004 0.00133 0.00000 -0.00002 0.00016 -0.00004 -0.00204 0.00000 0.16028 -0.00430 0.00000 0.11673 0.01177 -0.06851 0.00002 0.00001 -0.00005 0.56194 0.15613 0.00018 -0.10800 -0.29401 -0.16415 -0.00007 -0.06759 0.00012 0.07042 -0.01673 0.00007 -0.00006 0.03642 0.00007 -0.00001 0.02795 0.03190 0.00007 0.03221 0.24367 -0.00002 -0.38655 -0.77482 -0.22669 -0.00024 0.07652 0.00009 0.00680 0.00865 -0.00005 0.00003 0.02588 0.00004 -0.09434 0.00817 0.00001 -0.09323 0.04438 0.00133 0.00000 -0.01032 0.00736 0.00001 -0.00035 0.00000 0.00001 -0.00004 -0.00014 0.00054 0.00000 -0.04246 0.00112 0.00000 -0.03095 0.04527 0.01785 0.00000 0.00000 0.00001 -0.14839 0.59157 -0.00002 -0.40433 0.07909 0.04331 0.00001 0.01788 -0.00003 -0.01773 -0.06591 0.00035 -0.00005 -0.00953 0.00003 0.00000 0.10563 -0.00867 0.00015 -0.12692 -0.03314 0.00002 0.10272 0.20165 -0.86788 -0.00007 -0.01980 0.00004 -0.00225 0.03395 0.00002 -0.00011 -0.00728 -0.00006 0.02496 0.03101 0.00000 0.02466 -0.01180 -0.00034 0.00000 0.00273 -0.00196 0.00000 0.00000 0.00097 0.00000 0.00000 0.00000 0.00000 0.00033 -0.00001 0.00000 -0.00123 -0.00001 0.00000 0.00000 0.02437 0.00076 -0.06762 -0.00007 -0.00001 0.32777 0.00001 0.00008 0.00005 -0.28942 0.00000 0.00042 -0.00004 0.00005 -0.01730 -0.18991 -0.00002 -0.02026 0.00021 -0.00004 0.00004 0.12037 0.00009 -0.00002 -0.14541 0.00008 -0.00042 -0.00019 1.25099 0.00003 -0.64393 0.00002 -0.00155 0.00006 -0.46321 0.00003 -0.62317 -0.00020 0.00000 -0.02560 0.00006 -0.00004 0.00000 -0.04137 -0.00002 -0.00001 -0.00016 -0.00148 0.00000 -0.00022 -0.00252 0.00012 0.00433 0.00000 0.04487 -0.00147 0.00000 0.03806 0.00156 -0.01259 0.00001 0.00000 -0.00002 0.24660 0.07684 0.00009 -0.08035 -0.29589 -0.18173 -0.00008 0.01178 0.00015 0.15390 -0.03076 0.00013 -0.00007 0.07305 0.00000 0.00003 0.02500 -0.12994 0.00004 -0.01897 0.00760 -0.00004 -0.29397 1.49183 0.33323 0.00038 -0.13430 -0.00020 -0.04535 -0.00193 0.00015 -0.00014 -0.10419 -0.00013 0.70366 -0.00945 -0.00001 -0.22151 0.13688 0.00925 -0.00001 0.06972 0.02779 0.00004 0.00039 0.00000 0.00006 0.00067 0.00043 -0.00115 0.00000 -0.01189 0.00039 0.00000 -0.01008 0.00586 0.00332 0.00000 0.00000 0.00001 -0.06510 0.29109 -0.00001 -0.30025 0.07938 0.04789 0.00001 -0.00338 -0.00004 -0.03933 -0.12188 0.00052 -0.00004 -0.01920 0.00004 -0.00001 0.09606 0.03465 0.00002 -0.07491 0.01861 0.00000 0.07767 -0.38990 1.28222 0.00011 0.03446 -0.00006 0.01305 -0.00995 -0.00004 -0.00003 0.02881 0.00015 -0.18641 -0.03536 0.00000 0.05874 -0.03613 -0.00252 0.00000 -0.01848 -0.00734 0.00000 0.00000 0.42650 0.42255 -0.00004 0.00000 -0.00012 0.00019 -0.00601 -0.08532 -0.08949 0.01650 0.00000 0.00275 -0.00002 0.00001 -0.01018 0.00792 0.00000 -0.01493 0.00013 0.04905 -0.03834 -0.05817 -0.01859 0.00013 0.00173 0.00013 0.01712 0.00955 0.00540 -0.00706 0.00002 -0.00002 0.00020 0.00455 -0.00850 -0.03261 0.03872 -0.02602 0.01060 -0.00003 0.03239 0.10332 0.10824 0.04145 -0.00004 -0.00003 -0.01591 -0.00309 0.00885 0.00138 0.00000 0.00671 -0.00572 -0.00306 -1.24552 -1.24556 -0.00003 0.00031 0.00000 0.00000 0.30831 0.30550 0.00002 0.00000 -0.00005 0.00010 -0.00750 -0.10743 -0.11267 0.02106 0.00000 0.00344 0.00008 0.00002 -0.01293 0.00999 0.00000 -0.01823 0.00016 0.06244 -0.04976 -0.07563 -0.02393 0.00017 0.00023 0.00015 0.02214 0.01323 0.00668 -0.01044 0.00003 -0.00003 0.00251 0.00356 -0.01218 -0.04675 0.05447 -0.03731 0.01830 -0.00004 0.05434 0.17174 0.17511 0.05722 -0.00002 -0.00002 -0.01954 -0.01204 0.02413 0.00222 0.00000 0.00304 -0.00298 -0.00040 1.36822 1.37052 0.00005 -0.00100 0.00005 0.00001 0.01402 0.01357 0.00051 0.00000 0.00031 -0.00070 0.01787 0.28819 0.30176 -0.06444 0.00001 -0.00561 -0.00268 -0.00017 0.02858 -0.02238 -0.00004 0.01970 -0.00030 -0.12711 0.11394 0.18119 0.02539 -0.00041 0.05424 0.00024 -0.03525 -0.03426 -0.00078 0.06702 -0.00012 0.00021 -0.08133 0.07496 0.06325 0.24245 -0.24672 0.19335 -0.18568 0.00026 -0.53364 -1.66022 -1.60871 -0.26042 -0.00111 -0.00080 0.00997 0.31263 -0.51647 -0.01271 0.00005 0.05762 -0.02365 -0.04227 -0.35768 -0.37289 -0.00082 -0.00829 -0.00026 0.00008 -0.01380 -0.01317 -0.00405 0.00000 -0.00271 0.00473 0.02365 0.29459 0.32565 -0.04867 -0.00017 -0.04686 0.01087 0.00048 0.11835 -0.10356 0.00029 0.33707 -0.00275 -1.11172 1.08588 1.56945 1.24192 -0.00410 -0.39365 -0.01038 -0.95421 -0.62590 -0.32675 -0.17025 0.00036 -0.00016 0.59846 -0.88442 0.00056 0.00422 0.00019 -0.16004 0.56068 -0.00138 0.87972 3.94714 3.94055 0.56757 0.00369 0.00170 0.10268 -0.79970 1.15863 -0.08695 -0.00030 -0.37211 0.21162 0.23522 0.52704 0.55366 -0.00990 0.04633 -0.00005 0.00000 0.00016 0.00000 -0.00076 0.00000 -0.00084 0.00055 0.00731 0.00598 -0.02369 0.25911 0.00081 0.18070 0.12551 0.00444 0.37689 -0.11185 0.00007 0.14680 -0.00079 -0.21727 -0.01875 -0.03162 -0.20010 0.00075 -0.07543 0.00227 0.43445 -0.02446 0.58547 -0.24254 0.00153 -0.00085 0.34594 -0.50300 -0.01171 -0.04243 -0.12009 0.16775 -0.00365 -0.00018 -0.14900 -0.07331 0.05158 0.26278 0.00101 -0.00151 0.06891 -0.08697 -0.29898 -0.02643 -0.00007 -0.06793 0.07646 0.04331 0.00043 -0.00653 -0.00063 0.00834 0.00003 0.00001 0.00002 0.00001 0.00054 -0.00014 -0.00005 -0.00080 -0.00718 0.00987 0.01430 -0.11191 0.09355 0.30608 0.34212 -0.08615 -0.10246 0.13907 -0.01726 -0.12276 -0.01542 0.11263 0.00999 0.05970 0.27555 -0.06266 -0.24547 -0.14176 0.18733 -0.29675 0.33425 0.54224 -0.18060 -0.10515 -0.49311 -0.15222 0.05411 -0.00324 0.20583 -0.00191 -0.06368 -0.01514 0.14842 -0.00442 -0.00593 0.01940 -0.09726 0.08706 0.30945 -0.31584 -0.08223 -0.02920 0.00889 0.07412 -0.01150 -0.03289 0.00219 0.00177 -0.00042 -0.00606 -0.00001 0.00000 -0.00001 0.00000 -0.00014 -0.00051 0.00001 0.00021 0.00191 -0.00271 -0.00390 0.02973 0.34502 -0.08334 -0.07832 -0.36740 0.02767 -0.03722 -0.06477 0.03282 -0.06015 -0.02999 -0.00273 -0.01623 -0.07458 -0.23462 0.06961 -0.52407 -0.04685 0.07934 -0.08876 -0.14931 -0.66481 -0.39827 0.13067 0.04079 0.19233 -0.05296 -0.05500 0.00078 0.01668 -0.05945 -0.03958 0.00105 0.00179 -0.00465 -0.37377 0.32820 -0.08021 0.08293 0.02035 0.00773 0.03329 -0.01975 0.00311 0.00875 -0.00058 -0.00048 0.00012 0.00161 0.00019 0.00041 -0.00056 -0.00055 0.00279 0.00000 0.00104 -0.00013 0.00580 0.00343 0.00473 0.04700 0.00031 0.06618 0.04174 0.00146 0.14636 -0.09046 0.00023 0.12708 -0.00154 -0.52286 -0.20897 0.38145 -0.45242 0.00051 -1.29115 -0.00507 0.82518 0.65088 -0.76718 0.43225 -0.00191 -0.00012 -0.24633 1.37729 -0.20773 -0.80019 0.42518 -0.47744 0.15255 -0.00198 0.01728 0.13269 -0.14882 -0.76381 -0.00140 0.00442 -0.19414 -0.13784 1.06621 -0.30732 0.00006 0.03374 -0.07912 -0.16538 0.01883 0.02001 -0.03443 -0.03345 -0.00005 0.00045 0.00053 0.00031 -0.00077 0.00033 -0.00023 0.00172 0.00258 -0.00349 0.00052 -0.03714 0.02684 0.10610 0.09331 -0.02958 -0.04517 0.03051 -0.01611 -0.11139 0.02321 0.10022 -0.51801 -0.07603 0.72790 -0.33481 -0.52670 -0.27584 0.64639 -1.33226 -0.23342 -0.83951 0.21925 0.40884 1.11516 1.50861 -0.09099 0.43186 -0.90936 0.19338 0.13955 0.15212 0.25896 0.01449 -0.19340 0.04769 0.28058 -0.21687 -1.30115 0.86724 -0.02298 -0.27367 -0.02050 -0.12867 0.03685 0.04605 -0.01306 -0.02170 -0.03622 0.00855 0.00001 -0.00012 -0.00014 -0.00008 0.00021 0.00124 0.00007 -0.00046 -0.00069 0.00088 -0.00018 0.00979 0.09850 -0.02870 -0.02057 -0.12261 0.01217 -0.00840 -0.06061 0.02991 0.08523 -0.02775 0.13675 0.01773 -0.19714 -1.25503 0.14993 -1.02296 -0.16457 0.35462 0.06278 0.22930 0.80073 1.53529 -0.29309 -0.40025 -0.74497 0.08371 0.24395 -0.05253 -0.03414 0.57394 -0.07022 -0.00596 0.05041 -0.01303 1.08152 -0.81859 0.34030 -0.22639 0.01077 0.07123 -0.07694 0.03457 -0.00999 -0.01262 0.00329 0.00575 0.00943 -0.00236 0.00000 0.00000 -0.42255 0.42650 -0.00004 0.00000 -0.00012 -0.00019 -0.00601 -0.08532 0.08949 0.01650 0.00000 0.00275 0.00002 -0.00002 0.01018 0.00792 0.00000 0.01493 0.00013 0.04905 -0.03834 0.05817 -0.01859 -0.00016 0.00173 -0.00003 -0.01712 -0.00955 0.00540 0.00706 -0.00002 -0.00002 0.00020 -0.00455 -0.00850 -0.03261 -0.03872 -0.02602 0.01060 -0.00004 -0.03239 0.10332 -0.10824 0.04145 0.00007 0.00002 0.01591 -0.00309 -0.00885 0.00138 0.00000 -0.00671 -0.00572 -0.00306 -1.24552 1.24556 -0.00003 0.00031 0.00000 0.00000 -0.30546 0.30835 0.00002 0.00000 -0.00005 -0.00010 -0.00750 -0.10743 0.11267 0.02106 0.00000 0.00344 -0.00008 -0.00003 0.01293 0.00999 0.00000 0.01823 0.00016 0.06244 -0.04976 0.07563 -0.02393 -0.00021 0.00023 -0.00005 -0.02214 -0.01323 0.00668 0.01044 -0.00003 -0.00003 0.00251 -0.00356 -0.01219 -0.04675 -0.05447 -0.03731 0.01830 -0.00005 -0.05433 0.17174 -0.17510 0.05722 0.00012 0.00001 0.01954 -0.01204 -0.02413 0.00222 0.00000 -0.00304 -0.00298 -0.00040 1.36822 -1.37052 0.00005 -0.00100 0.00005 0.00001 -0.01389 0.01370 0.00051 0.00000 0.00031 0.00070 0.01787 0.28819 -0.30176 -0.06444 0.00002 -0.00561 0.00268 0.00017 -0.02858 -0.02238 -0.00004 -0.01970 -0.00031 -0.12710 0.11394 -0.18119 0.02539 0.00071 0.05423 0.00062 0.03524 0.03426 -0.00078 -0.06702 0.00014 0.00022 -0.08133 -0.07496 0.06315 0.24247 0.24672 0.19335 -0.18568 0.00027 0.53361 -1.66023 1.60870 -0.26042 -0.00102 0.00033 -0.00996 0.31263 0.51647 -0.01272 0.00006 -0.05763 -0.02365 -0.04227 -0.35768 0.37289 -0.00082 -0.00829 -0.00026 0.00008 0.01367 -0.01330 -0.00405 0.00001 -0.00271 -0.00473 0.02365 0.29459 -0.32565 -0.04867 -0.00015 -0.04686 -0.01087 -0.00042 -0.11835 -0.10356 0.00028 -0.33707 -0.00271 -1.11172 1.08589 -1.56944 1.24193 0.00368 -0.39367 -0.00219 0.95425 0.62590 -0.32675 0.17025 -0.00043 -0.00012 0.59846 0.88442 0.00175 0.00391 -0.00019 -0.16004 0.56069 -0.00127 -0.87966 3.94716 -3.94054 0.56758 0.00258 -0.00028 -0.10271 -0.79971 -1.15862 -0.08695 -0.00031 0.37211 0.21162 0.23522 0.52704 -0.55366 -0.00990 0.04633 0.00005 0.00000 0.00016 0.00000 0.00076 0.00000 0.00084 0.00055 -0.00731 -0.00598 -0.02369 -0.25904 -0.00085 -0.18088 0.12569 0.00449 0.37684 0.11178 -0.00008 0.14673 0.00080 0.21720 0.01874 -0.03159 0.19995 0.00075 0.07556 0.00141 0.43456 -0.02463 -0.58566 -0.24224 0.00161 0.00104 -0.34566 -0.50308 0.01106 0.04259 -0.11997 -0.16775 0.00368 0.00023 -0.14892 0.07332 0.05157 -0.26280 -0.00013 -0.00091 0.06909 0.08714 -0.29902 0.02645 0.00006 -0.06789 -0.07645 -0.04329 -0.00043 -0.00653 0.00063 -0.00834 0.00003 0.00001 -0.00002 0.00001 0.00054 -0.00014 -0.00005 0.00080 -0.00718 0.00987 -0.01431 -0.11205 0.09360 0.30601 -0.34203 0.08607 0.10267 0.13913 -0.01726 0.12283 -0.01542 0.11276 0.01002 -0.05973 0.27562 0.06260 -0.24548 -0.14337 -0.18588 0.29669 0.33391 -0.54251 0.18101 -0.10444 -0.49318 0.15195 0.05422 -0.00325 -0.20592 -0.00201 -0.06365 -0.01515 -0.14844 -0.00431 0.00598 0.01908 -0.10029 -0.08739 -0.30850 -0.31573 0.08197 -0.02919 0.00889 -0.07416 -0.01154 -0.03291 0.00219 -0.00177 -0.00042 -0.00606 -0.00001 0.00000 0.00001 0.00000 -0.00014 -0.00051 0.00001 -0.00021 0.00191 -0.00272 0.00391 0.02978 0.34501 -0.08322 0.07836 0.36742 -0.02769 -0.03723 -0.06477 -0.03285 -0.06015 -0.02994 -0.00268 0.01619 -0.07475 0.23464 0.06942 -0.52364 0.05133 -0.07948 -0.08885 0.14881 0.66471 -0.39846 0.13115 -0.04075 0.19229 -0.05300 0.05495 0.00078 0.01677 -0.05945 0.03980 0.00127 -0.00168 -0.00527 -0.37291 -0.32817 0.08368 0.08317 -0.02071 0.00771 0.03329 0.01976 0.00312 0.00875 -0.00058 0.00048 0.00012 0.00161 -0.00019 -0.00041 -0.00056 0.00055 -0.00279 0.00000 -0.00104 -0.00013 -0.00580 -0.00343 0.00473 -0.04698 -0.00029 -0.06624 0.04179 0.00146 0.14634 0.09045 -0.00027 0.12701 0.00156 0.52280 0.20925 0.38141 0.45201 0.00237 1.29142 0.01229 0.82549 0.65014 0.76730 0.43178 -0.00231 -0.00034 0.24571 1.37812 0.20964 0.79948 0.42468 0.47733 -0.15263 0.00213 0.01742 -0.13269 -0.14893 0.76379 -0.00122 0.00229 -0.19486 0.13736 1.06620 0.30747 -0.00004 0.03367 0.07909 0.16536 -0.01882 0.02000 0.03445 0.03344 -0.00005 0.00045 -0.00053 0.00032 -0.00077 0.00033 -0.00023 -0.00172 0.00258 -0.00349 -0.00052 -0.03716 0.02679 0.10607 -0.09328 0.02957 0.04525 0.03055 -0.01605 0.11144 0.02322 0.10057 -0.51788 0.07625 0.72803 0.33409 -0.52655 -0.28302 -0.64342 1.33229 -0.23312 0.84005 -0.21956 0.40878 1.11529 -1.50744 -0.09321 0.43277 0.90962 0.19357 0.13947 0.15204 -0.25893 0.01435 0.19326 0.04847 0.29200 0.21768 1.29832 0.86711 0.02397 -0.27350 -0.02055 0.12868 0.03688 0.04613 -0.01306 0.02172 -0.03620 0.00856 0.00001 -0.00012 0.00014 -0.00008 0.00021 0.00124 0.00007 0.00046 -0.00069 0.00088 0.00017 0.00980 0.09851 -0.02869 0.02057 0.12262 -0.01218 -0.00841 -0.06062 -0.02999 0.08523 -0.02751 0.13681 -0.01770 -0.19753 1.25523 0.14769 -1.02108 0.17380 -0.35590 0.06231 -0.22814 -0.80065 1.53531 -0.29314 0.40172 -0.74447 0.08311 -0.24388 -0.05281 -0.03409 0.57395 0.07029 -0.00621 -0.05062 -0.01171 1.07836 0.81856 -0.35057 -0.22714 -0.00927 0.07123 -0.07693 -0.03462 -0.01005 -0.01268 0.00332 -0.00571 0.00942 -0.00237 -0.00002 -0.00001 -0.00037 -0.00031 -0.00018 0.00011 0.00008 -0.00007 0.00377 0.09118 0.09931 -0.06035 0.15637 0.09228 0.11380 -0.16466 -0.02389 0.04436 -0.04357 -0.02982 -0.07893 0.02743 0.05243 -0.04019 -0.05913 0.11209 0.01516 0.06006 -0.01279 0.06928 0.01445 0.05225 -0.02845 -0.08994 -0.04628 0.00458 0.00102 -0.08863 0.04566 -0.03642 0.00531 0.02336 -0.15206 0.02967 0.10830 0.31245 0.73839 -0.74501 -0.68300 0.68752 -0.24515 0.04491 -0.01142 0.00169 -0.00571 0.01658 0.01464 0.01731 0.00098 0.00307 0.00020 -0.00004 0.00259 0.00221 0.00319 0.00008 0.00234 -0.00295 -0.00401 0.01071 0.00932 -0.04344 0.10706 0.06304 0.07956 -0.10397 -0.03322 0.04830 -0.03514 -0.04284 -0.19677 0.26310 -0.01338 -0.56128 -0.99402 1.13770 0.26005 1.13322 -0.09533 1.16789 -0.05425 0.10055 0.02723 -0.66611 -0.29124 -0.40055 -0.01464 -0.56846 0.61981 -0.37947 -0.10983 -0.26411 -0.36392 -0.93662 -0.88833 -0.43826 -1.37563 1.26224 1.22538 -0.95177 -0.00648 -0.01705 0.00449 0.20708 -0.15366 -0.17790 -0.09474 -0.11106 0.00345 -0.03561 -0.00001 0.00001 -0.00024 -0.00044 -0.00008 0.00000 0.00002 -0.00025 0.00431 0.08493 0.09777 -0.08692 -0.00105 -0.17974 -0.16735 -0.00537 -0.12207 -0.01782 0.00002 -0.00552 0.00004 -0.00195 -0.13178 0.03840 0.01865 0.00003 -0.05040 0.00015 0.12493 0.03469 -0.03890 -0.01407 0.00028 0.00002 -0.04728 0.12342 -0.00660 -0.02574 0.04463 0.01411 -0.03211 -0.00004 -0.02571 -0.19934 0.26675 0.92719 0.00294 -0.00378 0.39200 -0.42772 -0.95958 -0.03785 0.00002 0.02121 0.00320 0.00684 0.02205 0.01227 -0.00059 0.00152 0.00022 0.00032 0.00223 0.00279 0.00347 0.00000 0.00104 -0.00248 0.00518 0.00075 0.01066 -0.06891 -0.00048 -0.08690 -0.10592 -0.00350 -0.10637 -0.03459 0.00007 -0.03352 0.00007 -0.00041 -1.00278 -0.12908 -0.28451 0.00049 -1.20649 -0.00230 1.67758 -0.01822 0.17820 -0.00255 0.00078 0.00052 0.14189 1.13673 -0.15396 -0.59100 0.43513 -0.11844 0.00975 -0.00083 -0.32280 -0.70422 -1.20582 -1.37095 -0.00685 0.00574 -0.99005 0.99272 1.42981 -0.19981 0.00012 0.15833 -0.07852 -0.19256 -0.12088 -0.09665 -0.02701 -0.03914 -0.00002 -0.00001 -0.00037 -0.00031 -0.00018 -0.00011 0.00008 -0.00007 0.00377 0.09121 0.09932 -0.06004 -0.15544 0.09402 0.10293 0.17162 -0.02386 0.04443 0.04353 -0.02981 0.07913 0.02675 0.05244 -0.04065 -0.05953 -0.11194 0.01664 -0.05960 -0.01203 0.06933 0.01469 0.05256 0.02778 0.08985 -0.04595 0.00470 -0.04433 -0.07687 0.04571 -0.03627 0.00546 -0.02432 -0.15249 0.02958 0.10936 0.31331 -0.74782 0.74400 -0.67511 0.68366 -0.24986 0.04459 0.01148 0.00175 -0.00575 0.01653 0.01464 0.01728 0.00098 0.00307 0.00020 -0.00004 0.00259 0.00222 0.00319 -0.00009 0.00234 -0.00296 -0.00400 0.01070 0.00930 -0.04332 -0.10654 0.06435 0.07277 0.10896 -0.03321 0.04824 0.03516 -0.04266 0.19780 0.26105 -0.01406 -0.56562 -0.99913 -1.13417 0.28090 -1.12476 -0.08299 1.16720 -0.05310 0.09986 -0.02863 0.66495 -0.28767 -0.39950 -0.26550 -0.50478 0.62117 -0.38028 -0.10754 0.26389 -0.36476 -0.93859 -0.89019 -0.43867 1.38980 -1.26325 1.21085 -0.94332 0.00246 -0.01796 -0.00428 0.20728 -0.15375 -0.17820 -0.09490 -0.11105 0.00328 -0.03567 -0.00002 -0.00001 0.00037 -0.00031 -0.00018 0.00011 0.00008 0.00007 0.00377 0.09118 -0.09930 -0.06032 0.15631 0.09248 -0.11392 0.16454 0.02384 0.04439 -0.04354 0.02983 -0.07889 0.02744 0.05253 0.04023 -0.05915 -0.11201 0.01539 0.06019 0.01228 -0.06921 0.01453 -0.05233 0.02844 -0.08990 -0.04635 -0.00466 0.00105 -0.08860 -0.04565 -0.03639 0.00519 0.02336 0.15177 0.02940 -0.10841 0.31352 0.74409 0.74455 0.67650 0.68766 0.24565 0.04499 -0.01142 -0.00170 -0.00572 0.01657 0.01465 -0.01730 0.00098 0.00307 0.00020 -0.00004 -0.00257 0.00224 0.00319 0.00008 0.00234 0.00295 -0.00401 0.01071 -0.00932 -0.04342 0.10704 0.06317 -0.07964 0.10388 0.03318 0.04835 -0.03515 0.04289 -0.19668 0.26298 -0.01295 0.56150 -0.99403 -1.13709 0.26259 1.13433 0.08618 -1.16763 -0.05395 -0.10097 -0.02728 -0.66623 -0.29184 0.40059 -0.01392 -0.56834 -0.61993 -0.37947 -0.10986 -0.26404 0.36415 -0.93632 0.88844 -0.43996 -1.38550 -1.26213 -1.21327 -0.95190 0.00530 -0.01699 0.00452 -0.20705 -0.15365 -0.17786 -0.09477 0.11102 0.00348 -0.03560 -0.00002 -0.00001 0.00037 -0.00031 -0.00018 -0.00011 0.00008 0.00007 0.00377 0.09121 -0.09932 -0.06007 -0.15551 0.09382 -0.10280 -0.17173 0.02391 0.04439 0.04356 0.02980 0.07917 0.02674 0.05235 0.04061 -0.05951 0.11201 0.01641 -0.05948 0.01254 -0.06941 0.01462 -0.05248 -0.02779 0.08989 -0.04588 -0.00462 -0.04432 -0.07692 -0.04573 -0.03630 0.00557 -0.02432 0.15278 0.02985 -0.10924 0.31224 -0.74190 -0.74470 0.68164 0.68353 0.24935 0.04451 0.01148 -0.00175 -0.00574 0.01653 0.01464 -0.01729 0.00098 0.00307 0.00020 -0.00004 -0.00257 0.00224 0.00319 -0.00009 0.00234 0.00296 -0.00400 0.01070 -0.00931 -0.04334 -0.10656 0.06422 -0.07268 -0.10905 0.03325 0.04819 0.03515 0.04260 0.19789 0.26116 -0.01448 0.56541 -0.99912 1.13478 0.27836 -1.12373 0.09208 -1.16745 -0.05342 -0.09945 0.02858 0.66483 -0.28707 0.39946 -0.26493 -0.50522 -0.62105 -0.38027 -0.10752 0.26395 0.36450 -0.93890 0.89007 -0.43697 1.37956 1.26379 -1.22301 -0.94318 -0.00126 -0.01801 -0.00425 -0.20731 -0.15375 -0.17825 -0.09487 0.11109 0.00326 -0.03568 -0.00001 0.00001 0.00024 -0.00045 -0.00008 0.00000 0.00002 0.00025 0.00431 0.08493 -0.09777 -0.08692 -0.00091 -0.17974 0.16734 0.00560 0.12207 -0.01782 -0.00003 0.00552 -0.00004 -0.00195 -0.13178 -0.03840 0.01865 -0.00017 -0.05039 -0.00084 -0.12493 -0.03469 -0.03890 0.01407 -0.00017 -0.00005 -0.04728 -0.12342 -0.00679 -0.02569 -0.04463 0.01411 -0.03212 -0.00026 0.02570 -0.19934 -0.26675 0.92719 -0.00113 0.00240 -0.39201 -0.42772 0.95958 -0.03785 0.00001 -0.02122 0.00320 0.00684 0.02205 -0.01227 -0.00059 0.00152 0.00022 0.00032 -0.00220 0.00281 0.00347 0.00000 0.00104 0.00248 0.00518 0.00075 -0.01066 -0.06891 -0.00044 -0.08691 0.10591 0.00365 0.10637 -0.03459 0.00009 0.03352 -0.00017 -0.00041 -1.00278 0.12907 -0.28452 -0.00334 -1.20646 -0.01616 -1.67752 0.01822 0.17821 0.00255 -0.00045 0.00018 0.14189 -1.13672 -0.15563 -0.59057 -0.43514 -0.11844 0.00975 -0.00115 0.32279 -0.70423 1.20582 -1.37096 0.00258 -0.00387 0.99007 0.99271 -1.42982 -0.19980 0.00008 -0.15833 -0.07852 -0.19256 -0.12088 0.09665 -0.02701 -0.03914 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74966 1.22040 0.89754 1.08567 0.84209 0.27513 1.97828 1.97878 1.96617 0.00851 0.00859 0.01506 0.48119 0.46062 0.31525 0.20746 0.07111 0.30942 1.13270 0.85920 0.96529 0.98610 1.24315 1.05704 1.00142 0.52573 0.38966 0.46561 1.17416 0.81449 0.70430 0.83686 0.92352 0.92298 0.91077 0.26237 0.25474 0.24949 1.17416 0.81449 0.70430 0.83686 0.92353 0.92297 0.91077 0.26237 0.25473 0.24951 0.49913 0.24060 0.49898 0.21938 0.49909 0.24073 0.49913 0.24063 0.49908 0.24071 0.49898 0.21938 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Si O C C H H H H H H 1.129074 -0.625900 -1.053680 -1.053680 0.260266 0.281645 0.260182 0.260241 0.260206 0.281645 0.00000 -5.10624613e-04 1.81299791e+00 -4.81129262e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0013 4.6082 -1.2229 4.7677 -30.3846 -39.8218 -30.8508 0.0024 -0.0010 2.7945 3.3011 -6.1361 2.8349 0.0024 -0.0010 2.7945 0.0058 13.7295 -5.0460 -0.0044 -2.6157 -0.6358 0.0013 1.9986 -4.8427 -0.0001 -291.9125 -255.0962 -59.2741 -0.0027 0.0020 -0.0033 34.8856 -0.0046 22.1302 -90.7340 -60.2299 -47.8070 8.6253 -0.0026 -0.0047 0 -444.1671447 6.554E-9 4.017E-5 2.4543103,-4.5620141,2.1077038,0.0017806,-0.0007366,2.0776705 C01 [X(C2H6O1Si1)] -0.0005106 1.8129979 -0.4811293 @ 0.000000040 -0.000091930 -0.000037014 -0.000000088 -0.000047150 0.000044352 0.000022665 0.000069210 -0.000087313 -0.000022575 0.000069549 -0.000086523 0.000001316 0.000006145 0.000028075 0.000033546 -0.000019204 0.000037393 0.000010764 0.000013354 0.000018207 -0.000001749 0.000006303 0.000027643 -0.000010595 0.000013054 0.000017944 -0.000033325 -0.000019330 0.000037236 68.1063 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/CRV:3.1,4.3/rA:10Si3O1CCHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000024771 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C2H6OSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 68.1063 0 1 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/CRV:3.1,4.3/rA:10Si3O1CCHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9844.inp" -scrdir="/scratch/" chk=000024771-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000024771 1 2 3 4 5 6 7 8 9 10 28 16 12 12 1 1 1 1 1 1 27.9769284 15.9949146 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| 0.000095 0.000045 0.004531 0.001656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.296517e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 156.0718624503 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 68.1063 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/CRV:3.1,4.3/rA:10Si3O1CCHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; 0.000000 1.616713 0.000000 1.901357 3.097930 0.000000 1.901356 3.097927 3.181209 0.000000 2.520077 3.801150 1.106157 3.412920 0.000000 2.504210 3.181912 1.102243 4.118241 1.793413 0.000000 2.519317 3.799612 1.106271 3.411198 1.783106 1.793060 0.000000 2.520084 3.801454 3.412497 1.106157 3.276426 4.408181 3.728310 0.000000 2.519311 3.799303 3.411623 1.106274 3.729585 4.406545 3.273561 1.783108 0.000000 2.504208 3.181906 4.118241 1.102243 4.408303 4.949367 4.406420 1.793431 1.793043 0.000000 C2H6OSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 68.1063 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/CRV:3.1,4.3/rA:10Si3O1CCHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; 6.1394945 5.8037243 3.1007566 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= 813 LenP2D= 2934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 1.56D-02 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= 59 59 59 59 59 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -443.828638578574 -443.876285677427 -0.047647098853 -443.944273930703 -0.067988253277 -443.299361153684 0.644912777019 -444.149418629615 -0.850057475931 -444.165710414075 -0.016291784460 -444.167138433787 -0.001428019712 -444.167143456243 -0.000005022456 -444.167143600303 -0.000000144060 -444.167142859059 0.000000741245 -444.167143673812 -0.000000814753 -444.167143685900 -0.000000012088 -444.167143686686 -0.000000000786 -444.167143686778 -0.000000000091 -444.167143686781 -0.000000000003 -444.167143687 15 4.424272627079e+02 -1.363249461302e+03 3.205831924572e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2587337. IVT= 30190 IEndB= 30190 NGot= 402653184 MDV= 400947630 LenX= 400947630 LenY= 400943589 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402653020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2558532. 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= 1.22D+02 8.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.42D-15 3.03D-09 XBig12= 5.37D+01 2.13D+00. 30 vectors produced by pass 2 Test12= 2.42D-15 3.03D-09 XBig12= 1.44D-01 1.39D-01. 30 vectors produced by pass 3 Test12= 2.42D-15 3.03D-09 XBig12= 1.94D-04 3.25D-03. 14 vectors produced by pass 4 Test12= 2.42D-15 3.03D-09 XBig12= 9.78D-09 2.30D-05. 2 vectors produced by pass 5 Test12= 2.42D-15 3.03D-09 XBig12= 1.09D-12 2.73D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 136 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 47.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 53.191 0.000 55.146 0.001 0.006 35.373 75.688 0.000 125.155 0.001 0.057 55.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT67.400S 2017-04-28T12:18:45.000+02:00 -65.48791 -18.72221 -9.90338 -9.90337 -5.11032 -3.52444 -3.51940 -3.51815 -0.82269 -0.66271 -0.64234 -0.42437 -0.39120 -0.38598 -0.37745 -0.37603 -0.31233 -0.27830 -0.25077 -0.20824 -0.07839 -0.02016 0.06420 0.08212 0.11357 0.12244 0.15534 0.16588 0.17132 0.19132 0.23775 0.25796 0.25852 0.26748 0.28061 0.35174 0.36573 0.36618 0.44832 0.48369 0.70004 0.70577 0.77188 0.81143 0.89837 0.99000 1.02508 1.02972 1.03531 1.09138 1.12785 1.39977 4.71130 4.89966 4.97325 5.42029 22.54087 22.57055 41.46133 142.75342 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Si O C C H H H H H H 1.129133 -0.625927 -1.053717 -1.053718 0.260278 0.281647 0.260190 0.260253 0.260214 0.281647 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 Si O C C 1.129133 -0.625927 -0.251603 -0.251603 0.00000 -1.19563870e-05 -1.87576756e+00 -7.70647313e-04 5.31910367e+01 3.86514294e-05 5.51463341e+01 5.08978350e-04 6.07993185e-03 3.53728139e+01 -59.9779 -11.9407 -10.4076 0.0009 0.0013 0.0023 9.6350 54.7044 206.2107 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 -59.9481 54.7043 206.2107 226.1803 262.2520 594.3634 702.7174 750.0570 829.3997 843.9503 886.3858 1071.4626 1301.8310 1309.6591 1429.9466 1436.2863 1439.8003 1449.7593 2983.7228 2986.3095 3077.7496 3080.0798 3117.1161 3117.2312 1.0198 1.0742 2.5330 4.0350 5.0227 4.6013 2.7615 1.1667 1.6758 1.3356 1.4710 8.7045 1.1935 1.1745 1.0490 1.0589 1.0457 1.0490 1.0352 1.0351 1.0968 1.0971 1.0985 1.0982 0.0022 0.0019 0.0635 0.1216 0.2035 0.9577 0.8035 0.3867 0.6792 0.5605 0.6809 5.8877 1.1917 1.1869 1.2637 1.2871 1.2772 1.2990 5.4296 5.4387 6.1213 6.1324 6.2886 6.2871 0.0000 0.1572 0.0392 10.2529 28.4442 2.1565 21.1194 0.0002 100.6779 34.9177 18.7745 91.7055 51.4602 33.1752 5.2547 0.0009 14.3475 37.9020 4.0265 4.5438 0.0012 13.1134 4.3784 3.7345 14 8 6 6 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 -0.18 0.31 -0.24 0.00 0.00 0.36 0.18 -0.31 -0.24 -0.18 -0.31 0.24 0.18 0.31 0.24 0.00 0.00 -0.36 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.02 0.19 -0.30 0.19 0.00 0.00 -0.41 -0.19 0.30 0.19 -0.19 -0.30 0.19 0.19 0.30 0.19 0.00 0.00 -0.41 0.00 0.11 0.00 0.00 0.11 0.00 0.17 -0.14 0.00 -0.17 -0.14 0.00 0.35 -0.16 0.00 -0.02 -0.39 0.00 0.35 -0.16 0.00 -0.35 -0.16 0.00 -0.35 -0.16 0.00 0.02 -0.39 0.00 0.00 0.00 0.28 0.00 0.00 -0.20 0.00 0.00 -0.12 0.00 0.00 -0.12 0.30 0.11 -0.22 0.00 0.00 -0.35 -0.30 -0.11 -0.22 -0.30 0.11 -0.22 0.30 -0.11 -0.22 0.00 0.00 -0.35 -0.17 0.00 0.00 0.39 0.00 0.00 -0.07 -0.20 0.00 -0.07 0.20 0.00 0.11 -0.21 0.00 -0.24 -0.44 0.00 0.11 -0.21 0.00 0.11 0.21 0.00 0.11 0.21 0.00 -0.24 0.44 0.00 0.00 -0.10 0.00 0.00 -0.19 0.00 0.31 0.18 0.00 -0.31 0.18 0.00 0.22 0.18 0.01 0.36 0.24 0.00 0.22 0.18 -0.01 -0.22 0.18 0.01 -0.22 0.18 -0.01 -0.36 0.24 0.00 0.16 0.00 0.00 0.01 0.00 0.00 -0.13 -0.17 0.00 -0.13 0.17 0.00 -0.42 -0.11 -0.03 0.13 0.20 0.00 -0.42 -0.11 0.03 -0.42 0.11 0.03 -0.42 0.11 -0.03 0.13 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.08 0.37 0.26 -0.14 0.00 0.00 -0.19 -0.37 -0.26 -0.14 0.37 -0.26 0.14 -0.37 0.26 0.14 0.00 0.00 0.19 0.11 0.00 0.00 -0.03 0.00 0.00 -0.11 0.04 0.00 -0.11 -0.04 0.00 0.25 -0.05 0.03 -0.43 -0.40 0.00 0.25 -0.05 -0.03 0.25 0.05 -0.03 0.25 0.05 0.03 -0.43 0.40 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.10 0.00 0.00 -0.10 -0.36 -0.27 0.14 0.00 0.00 0.21 0.36 0.27 0.14 0.36 -0.27 0.14 -0.36 0.27 0.14 0.00 0.00 0.21 0.00 -0.01 0.00 0.00 0.11 0.00 0.07 -0.09 0.00 -0.07 -0.09 0.00 -0.31 0.00 -0.04 0.39 0.36 0.00 -0.31 0.00 0.04 0.31 0.00 -0.04 0.31 0.00 0.04 -0.39 0.36 0.00 0.00 0.37 0.00 0.00 -0.50 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 -0.31 0.01 -0.06 0.22 0.22 0.00 -0.31 0.01 0.06 0.31 0.01 -0.06 0.31 0.01 0.06 -0.22 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.05 0.00 0.08 -0.05 0.00 -0.35 -0.14 0.14 -0.23 -0.34 0.00 -0.35 -0.14 -0.14 -0.35 0.14 -0.14 -0.35 0.14 0.14 -0.23 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.05 0.00 0.07 -0.05 0.00 0.35 0.14 -0.14 0.23 0.34 0.00 0.35 0.14 0.14 -0.35 0.14 -0.14 -0.35 0.14 0.14 -0.23 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 0.04 0.00 -0.10 0.36 -0.27 -0.13 -0.22 -0.01 -0.09 0.36 0.27 -0.10 -0.36 0.27 -0.09 -0.36 -0.27 -0.13 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 0.30 -0.12 0.04 0.00 0.00 0.53 -0.31 0.13 0.05 0.30 0.12 -0.04 -0.31 -0.13 -0.05 0.00 0.00 -0.53 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 0.02 0.03 0.00 0.10 -0.36 0.27 0.14 0.23 0.00 0.09 -0.36 -0.27 -0.10 -0.36 0.27 -0.09 -0.36 -0.27 -0.14 0.23 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.04 -0.31 0.11 -0.04 0.00 0.00 -0.52 0.32 -0.11 -0.04 0.31 0.11 -0.04 -0.32 -0.11 -0.04 0.00 0.00 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.02 -0.03 0.00 -0.01 -0.25 -0.36 -0.25 0.20 0.00 -0.01 -0.26 0.37 -0.01 0.25 0.36 -0.01 0.26 -0.37 -0.25 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 0.02 -0.03 0.00 0.01 0.25 0.36 0.25 -0.20 0.00 0.01 0.26 -0.37 -0.01 0.25 0.36 -0.01 0.25 -0.37 -0.25 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 -0.02 -0.30 -0.39 -0.01 0.00 0.02 0.02 0.30 -0.39 -0.02 0.30 0.39 0.02 -0.30 0.39 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.06 -0.02 -0.30 -0.39 -0.01 0.00 0.02 0.02 0.30 -0.39 0.02 -0.30 -0.39 -0.02 0.30 -0.39 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 0.00 0.04 0.05 0.00 -0.02 -0.12 -0.19 0.51 -0.37 0.00 -0.02 -0.12 0.18 0.02 -0.12 -0.19 0.02 -0.12 0.18 -0.51 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 0.00 -0.04 -0.05 0.00 -0.02 -0.12 -0.19 0.51 -0.37 0.00 -0.02 -0.12 0.18 -0.02 0.12 0.19 -0.02 0.12 -0.18 0.51 0.37 0.00 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 14 8 6 6 1 1 1 1 1 1 27.97693 15.99491 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 74.01879 293.95599 310.96260 582.03254 1.0 -1.0E-5 0.0 1.0E-5 1.0 -5.0E-5 0.0 5.0E-5 1.0 asymmetric 1 0.29465 0.27853 0.14881 6.13949 5.80372 3.10076 198323.9 78.71 296.69 325.42 377.32 855.16 1011.05 1079.16 1193.32 1214.25 1275.31 1541.59 1873.04 1884.30 2057.37 2066.49 2071.55 2085.88 4292.91 4296.63 4428.19 4431.54 4484.83 4484.99 0.075538 0.081374 0.082318 0.046076 -444.091606 -444.085769 -444.084825 -444.121067 51.063 18.587 76.278 0.000 0.000 0.000 0.889 2.981 38.821 0.889 2.981 25.479 49.286 12.625 11.978 1 0.596 1.976 4.640 2 0.641 1.831 2.077 3 0.650 1.801 1.909 4 0.670 1.742 1.647 5 0.952 1.044 0.459 0.640221e-21 -21.193670 -48.800228 0.355747e+14 13.551141 31.202655 0.309775e-33 -33.508953 -77.157217 1 0.377711e+01 0.577160 1.328959 2 0.964623e+00 -0.015643 -0.036018 3 0.872247e+00 -0.059360 -0.136682 4 0.739807e+00 -0.130882 -0.301366 5 0.252682e+00 -0.597426 -1.375625 0.172130e+02 1.235858 2.845667 1 0.431006e+01 0.634483 1.460952 2 0.158651e+01 0.200442 0.461535 3 0.150539e+01 0.177650 0.409054 4 0.139292e+01 0.143928 0.331406 5 0.106022e+01 0.025397 0.058478 0.100000e+01 0.000000 0.000000 0.250304e+08 7.398468 17.035603 0.825687e+05 4.916815 11.321386 000024771 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -4.7677 -0.0020 4.7677 -30.3844 -40.5513 -30.0551 -0.0001 0.0003 -0.0027 3.2792 -6.8877 3.6086 -0.0001 0.0003 -0.0027 0.0000 -15.5011 0.0025 -0.0001 2.5755 0.0031 0.0000 -1.1765 -0.0086 -0.0015 -291.9119 -273.8432 -47.3636 0.0000 -0.0036 -0.0001 0.0151 0.0053 -0.0047 -93.0378 -57.9055 -43.9164 0.0140 -0.0003 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -444.1671437 5.748E-9 4.486E-5 0.0755376 0.0813743 C01 [X(C2H6O1Si1)] -0.0005098 1.8130207 -0.4811031 1.4851748 0.0001144 -0.0000105 0.0001115 1.0403837 -0.1139287 -0.0000189 -0.1138373 0.6444617 -0.7490609 -0.0000502 0.0000061 -0.0000508 -0.5637161 0.0045374 0.000006 0.003868 -0.5503462 -0.523349 0.096818 -0.0259159 0.1005534 -0.3906951 0.0653257 -0.0273483 0.0656418 -0.1630316 -0.5232396 -0.0968816 0.0259207 -0.1006143 -0.3907549 0.0654063 0.0273598 0.065767 -0.1630814 0.1090412 0.020619 -0.0184684 0.0256038 -0.0156964 -0.0996475 0.0101887 -0.1023092 0.0465351 -0.0627129 -0.0956042 0.0253633 -0.0575273 0.0813787 0.0124951 0.0150829 0.0124588 0.1256106 0.108926 0.0270266 0.0062469 0.016947 0.0867089 0.0765031 -0.0210673 0.079175 -0.0561641 0.1090638 -0.0205122 0.0185742 -0.0254833 -0.0159308 -0.0996067 -0.0100899 -0.102294 0.0466876 0.1089546 -0.0270217 -0.0062278 -0.0169586 0.0868252 0.0763608 0.0210844 0.0790386 -0.0562495 -0.0627981 0.0954919 -0.0254887 0.0574186 0.0814967 0.0125546 -0.0151974 0.0124913 0.1255778 53.1910369|-0.0005691|53.8445471|0.0000301|-4.9037023|36.6746007 0.29778291 -0.00006776 0.53042472 0.00002337 -0.11656432 0.12209400 -0.03443918 0.00009499 -0.00002655 0.02403275 0.00009504 -0.37211536 0.09286627 -0.00010096 0.38269630 -0.00002611 0.09282409 -0.04630698 0.00002795 -0.09965278 0.03299642 -0.10943558 0.03802939 -0.01012112 0.00523932 -0.00205023 0.00052833 0.40131255 0.04015534 -0.06866497 0.00899669 0.01063717 -0.00448903 0.00367663 0.07469581 0.46413389 -0.01074124 0.00902464 -0.03722929 -0.00281267 0.00364035 0.00834953 -0.01998571 0.00344117 0.47473826 -0.10939218 -0.03805086 0.01012293 0.00524410 0.00205523 -0.00053212 -0.00481942 -0.01014815 0.00271460 0.40139699 -0.04017762 -0.06870745 0.00900590 -0.01063239 -0.00449322 0.00367954 0.01013954 0.01047788 -0.00081141 -0.07472498 0.46405392 0.01073962 0.00903271 -0.03723078 0.00280828 0.00364130 0.00834883 -0.00271440 -0.00081647 0.00761244 0.02000507 0.00345834 0.47473236 -0.00243813 0.01755699 0.01220266 -0.00167368 0.00047384 -0.00193042 -0.03726735 0.01452237 0.01726107 0.00058184 -0.00224768 -0.00167645 0.04041134 -0.00138630 -0.00977960 -0.00628225 0.00176334 -0.00028050 0.00085737 0.00465531 -0.19963213 -0.13394214 -0.00016533 0.00034180 0.00035529 -0.00838773 0.21479529 -0.00271789 0.00499812 0.00203236 -0.00085950 0.00079115 -0.00118724 0.00714762 -0.12626805 -0.13933471 0.00021504 -0.00031780 -0.00047461 -0.00740221 0.14070144 0.15526595 -0.01739491 -0.01396088 0.00370292 0.00330687 0.00003381 -0.00000702 -0.21678629 -0.13337642 0.03525215 -0.00220809 0.00369843 -0.00098620 0.00103901 0.00383374 0.00145253 0.23143786 0.01442460 0.00562516 -0.00194124 -0.00205220 0.00069210 -0.00027201 -0.12372135 -0.12781453 0.02276340 0.00246818 -0.00206286 0.00076024 -0.02033991 -0.01297226 0.00498685 0.13795736 0.14220000 -0.00385597 -0.00196923 -0.00120599 0.00055008 -0.00026985 -0.00025535 0.03267443 0.02274155 -0.04761378 -0.00065584 0.00076355 0.00059769 -0.01678396 -0.01209461 0.00213917 -0.03646342 -0.02603217 0.05055524 -0.00243217 0.00919132 -0.01934031 -0.00167268 0.00136311 0.00144859 -0.03721263 0.00384632 -0.02177376 0.00059435 -0.00111787 0.00257739 0.00009035 -0.00055971 0.00195197 0.00098513 -0.00930719 0.02468762 0.04039425 0.00014333 -0.00630764 0.01106900 0.00195372 -0.00120964 -0.00084780 0.00029904 -0.07241455 0.09546827 -0.00025440 0.00012456 -0.00069834 -0.00140267 0.00706506 -0.02490389 0.00255955 -0.00618039 0.01688937 -0.00340795 0.07863245 0.00304307 -0.00019010 -0.00148898 -0.00013806 -0.00076929 -0.00025163 -0.00807359 0.08780446 -0.26639323 -0.00010150 -0.00002804 -0.00025102 -0.00137905 0.01021599 -0.01855799 -0.00314932 -0.00023572 -0.00463116 0.01010740 -0.09668607 0.29128150 -0.00242222 -0.01756427 -0.01218724 -0.00167458 -0.00047598 0.00193009 0.00058321 0.00225134 0.00167553 -0.03725052 -0.01437393 -0.01711969 -0.00143485 0.00046085 -0.00006543 0.00036224 -0.00008097 0.00035732 0.00032877 -0.00020689 -0.00000118 0.04039592 0.00139790 -0.00979316 -0.00628060 -0.00176534 -0.00028162 0.00085628 0.00016647 0.00034526 0.00035454 -0.00449915 -0.19985253 -0.13390698 -0.00046265 0.00036991 -0.00004253 0.00003559 0.00002188 0.00022759 0.00017849 0.00007000 0.00000522 0.00822108 0.21503190 0.00271269 0.00500202 0.00202896 0.00086072 0.00079244 -0.00118631 -0.00021501 -0.00031654 -0.00047337 -0.00702086 -0.12623238 -0.13913879 0.00006563 -0.00004298 0.00021178 -0.00017365 0.00013291 -0.00003760 -0.00010462 -0.00007880 -0.00005797 0.00725580 0.14066227 0.15504847 -0.00243380 -0.00917330 0.01933875 -0.00166866 -0.00136213 -0.00144866 0.00059085 0.00111471 -0.00257587 -0.03721665 -0.00384373 0.02180665 0.00033060 -0.00017907 0.00010442 0.00036309 -0.00024674 -0.00027111 -0.00143972 0.00043418 -0.00017572 0.00008926 0.00054928 -0.00192806 0.04039665 -0.00014882 -0.00630387 0.01108509 -0.00195208 -0.00121242 -0.00085080 0.00025372 0.00012329 -0.00070102 -0.00030830 -0.07227119 0.09532784 0.00020753 0.00007018 -0.00007829 0.00011785 -0.00014789 -0.00016353 -0.00043441 0.00036852 -0.00004762 0.00140939 0.00705448 -0.02492522 0.00341304 0.07848175 -0.00304131 -0.00019263 -0.00149003 0.00013933 -0.00076842 -0.00025176 0.00010189 -0.00002614 -0.00025235 0.00810562 0.08765135 -0.26652259 0.00000060 0.00000499 -0.00005743 0.00013216 -0.00006890 0.00013446 0.00017550 -0.00004801 0.00021613 0.00137877 0.01019644 -0.01854627 -0.01014640 -0.09652030 0.29142362 -0.01739474 0.01394440 -0.00371542 0.00330575 -0.00003174 0.00000937 -0.00220465 -0.00369848 0.00098592 -0.21693040 0.13328022 -0.03544027 0.00036088 -0.00003509 0.00017346 -0.00110490 0.00089822 -0.00023915 0.00036436 -0.00011789 -0.00013207 0.00102276 -0.00382165 -0.00145264 0.00098839 -0.00255794 0.00315383 0.23159256 -0.01443571 0.00562216 -0.00195454 0.00205374 0.00069339 -0.00027051 -0.00246769 -0.00206511 0.00076218 0.12362777 -0.12761091 0.02284606 0.00007992 0.00002225 0.00013300 -0.00089902 0.00063878 -0.00009267 0.00024789 -0.00014837 -0.00006884 0.02035938 -0.01296613 0.00500629 0.00929377 -0.00616286 -0.00022838 -0.13786005 0.14197679 0.00386377 -0.00196531 -0.00120326 -0.00054958 -0.00027118 -0.00025550 0.00065757 0.00076670 0.00059650 -0.03285294 0.02283095 -0.04767353 -0.00035787 0.00022690 -0.00003728 0.00023983 -0.00009337 0.00031732 0.00027022 -0.00016373 0.00013435 0.01677604 -0.01207223 0.00215108 -0.02470399 0.01687385 -0.00465379 0.03665696 -0.02613259 0.05062412 0.00000021 0.00007827 0.00003228 0.00000004 0.00008891 -0.00005236 -0.00002259 -0.00008104 0.00009508 0.00002240 -0.00008183 0.00009449 0.00000060 -0.00001322 -0.00003052 -0.00003664 0.00002274 -0.00004287 -0.00001070 -0.00001201 -0.00001173 -0.00000045 -0.00001296 -0.00002968 0.00001066 -0.00001164 -0.00001188 0.00003647 0.00002278 -0.00004282 -0.000000209 -0.000078272 -0.000032283 -0.000000045 -0.000088907 0.000052365 0.000022588 0.000081036 -0.000095080 -0.000022398 0.000081831 -0.000094488 -0.000000596 0.000013223 0.000030521 0.000036636 -0.000022738 0.000042865 0.000010703 0.000012006 0.000011730 0.000000451 0.000012962 0.000029676 -0.000010660 0.000011638 0.000011876 -0.000036469 -0.000022781 0.000042819 68.1063 AuxInfo=1/0/N:3,4,2,1/E:(1,2)/CRV:3.1,4.3/rA:10Si3O1CCHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;