Gaussian 09 GINC-KIMIK2132 CBGUSER 000006400 EM64L-G09RevD.01 14-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 279.7328 0 1 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4,5)/rA:9BrBrBrOCCHHH/rB:;;;s4;s1s2s3s5;s5;s5;s4;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6733.inp" -scrdir="/scratch/" chk=000006400.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 000006400 1 2 3 4 5 6 7 8 9 79 79 79 16 12 12 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 4 4 5 5 5 6 6 6 5 9 6 7 8 1.9722 1.9646 1.9648 1.4247 0.9725 1.5277 1.0967 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 5 4 4 4 6 6 7 1 1 1 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 9 6 7 8 7 8 8 2 3 5 3 5 5 107.0557 111.3152 107.5711 107.5745 111.2772 111.278 107.6325 109.6456 109.649 107.6223 110.7909 109.5341 109.5395 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 9 9 9 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 8 1 2 3 1 2 3 1 2 3 -179.9929 57.8564 -57.839 -179.9978 60.8589 -60.8474 -60.017 -179.1603 59.1334 60.0165 -59.1267 179.167 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 43 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 780 NPrTT= 3411 LenC2= 780 LenP2D= 2985. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 69 RedAO= T EigKep= 7.72D-03 NBF= 69 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 69 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00400 0.01366 0.05435 0.06057 0.08550 0.09311 0.11243 0.13574 0.14684 0.15422 0.15718 0.17127 0.22416 0.24719 0.25000 0.27209 0.30190 0.34053 0.34099 0.43640 0.52146 RFO step: Lambda=-1.88695367D-05 EMin= 3.99619389D-03 1 2 3 0.00242951 0.00000319 0.00000000 0.00000306 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.83007 3.79832 3.79836 2.75069 1.86921 2.90729 2.09884 2.09885 1.91154 1.88553 1.95652 1.95651 1.87917 1.87916 1.90369 1.90871 1.90869 1.86414 1.91545 1.93300 1.93299 -3.14143 1.07407 -1.07376 3.14157 1.06464 -1.06471 -1.02520 -3.10213 1.05170 1.02516 -1.05177 3.10207 0.00073 -0.00063 -0.00063 -0.00034 0.00044 -0.00010 -0.00048 -0.00048 0.00034 0.00045 -0.00003 -0.00002 -0.00041 -0.00041 0.00039 0.00026 0.00026 -0.00046 0.00020 -0.00013 -0.00013 0.00000 0.00024 -0.00024 0.00000 0.00004 -0.00003 -0.00001 0.00002 -0.00005 0.00001 0.00005 -0.00002 0.00001 0.00005 0.00005 0.00007 -0.00002 -0.00007 0.00000 0.00000 0.00013 0.00006 0.00004 0.00004 -0.00003 -0.00003 -0.00009 0.00006 0.00006 -0.00001 0.00006 -0.00009 -0.00009 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00007 0.00004 0.00009 -0.00007 -0.00009 -0.00004 0.00481 -0.00437 -0.00439 -0.00129 0.00100 0.00020 -0.00140 -0.00140 0.00127 0.00095 -0.00003 -0.00001 -0.00280 -0.00280 0.00435 0.00041 0.00041 -0.00196 0.00071 0.00019 0.00019 0.00000 0.00285 -0.00284 0.00004 0.00063 -0.00053 -0.00105 -0.00047 -0.00163 0.00112 0.00170 0.00055 0.00482 -0.00432 -0.00433 -0.00121 0.00097 0.00012 -0.00140 -0.00140 0.00139 0.00102 0.00002 0.00003 -0.00283 -0.00283 0.00427 0.00047 0.00048 -0.00197 0.00076 0.00010 0.00010 0.00000 0.00283 -0.00281 0.00004 0.00060 -0.00051 -0.00098 -0.00043 -0.00154 0.00106 0.00161 0.00050 3.83489 3.79400 3.79402 2.74947 1.87018 2.90741 2.09745 2.09745 1.91293 1.88654 1.95653 1.95654 1.87634 1.87633 1.90796 1.90918 1.90917 1.86217 1.91622 1.93310 1.93310 -3.14143 1.07690 -1.07657 -3.14157 1.06524 -1.06522 -1.02619 -3.10256 1.05016 1.02622 -1.05015 3.10257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000729 0.000324 0.006390 0.002430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.445372e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 4 4 5 5 5 6 6 6 5 9 6 7 8 2.0268 2.01 2.01 1.4556 0.9891 1.5385 1.1107 1.1107 -DE/DX = 0.0007|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 5 4 4 4 6 6 7 1 1 1 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 9 6 7 8 7 8 8 2 3 5 3 5 5 109.5229 108.0327 112.1001 112.0999 107.6683 107.668 109.0734 109.3609 109.3599 106.8076 109.7473 110.7528 110.7524 -DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 9 9 9 4 4 4 7 7 7 8 8 4 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 8 1 2 3 1 2 3 1 2 -179.9907 61.5399 -61.5219 -180.0014 60.9994 -61.0036 -58.7397 -177.739 60.2581 58.7374 -60.2618 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 279.7328 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4,5)/rA:9BrBrBrOCCHHH/rB:;;;s4;s1s2s3s5;s5;s5;s4;/rC:;;;;;;;;; 0.000000 3.217879 0.000000 3.218077 3.234301 0.000000 4.155394 3.178012 3.178106 0.000000 2.836842 2.863706 2.863939 1.424654 0.000000 1.972198 1.964648 1.964808 2.438389 1.527693 0.000000 3.003600 3.863427 3.033508 2.043432 1.096657 2.180003 0.000000 3.003613 3.033229 3.863670 2.043489 1.096676 2.180027 1.770300 0.000000 4.782841 4.028094 4.028323 0.972514 1.946318 3.266107 2.255807 2.255757 0.000000 0.8658896 0.8235627 0.5885422 -0.75248 -0.74880 -0.68367 -0.55243 -0.50324 -0.46148 -0.43054 -0.39998 -0.38285 -0.31402 -0.28884 -0.28530 -0.27603 -0.26089 -0.25853 -0.24868 -0.23984 -0.10957 -0.06878 -0.05823 0.01900 0.02433 0.02448 0.04677 0.06193 0.06229 0.06719 0.06935 0.09293 0.09363 0.11009 0.12660 0.16666 0.19024 0.28239 0.30153 0.33920 0.34817 0.35405 0.36990 0.41107 0.43079 0.43386 0.44112 0.46805 0.46934 0.48492 0.49064 0.51468 0.64563 0.72729 0.72794 0.85099 0.93037 0.95182 1.06881 1.07502 1.62204 5.76275 6.97155 7.07629 22.39336 22.52714 41.46647 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78392 -10.06290 -9.98788 -0.97606 -0.83716 -0.75248 -0.74880 -0.68367 -0.55243 -0.50324 -0.46148 -0.43054 -0.39998 -0.38285 -0.31402 -0.28884 -0.28530 -0.27603 -0.26089 -0.25853 -0.24868 -0.23984 -0.10957 -0.06878 -0.05823 0.01900 0.02433 0.02448 0.04677 0.06193 0.06229 0.06719 0.06935 0.09293 0.09363 0.11009 0.12660 0.16666 0.19024 0.28239 0.30153 0.33920 0.34817 0.35405 0.36990 0.41107 0.43079 0.43386 0.44112 0.46805 0.46934 0.48492 0.49064 0.51468 0.64563 0.72729 0.72794 0.85099 0.93037 0.95182 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-0.00004 -0.02458 0.00078 0.00157 0.00078 0.00281 -0.02497 0.00363 -0.00001 -0.04606 0.02955 -0.11637 -0.00001 0.05257 0.06527 0.00000 0.06553 0.00000 -0.01258 -0.04053 -0.00532 0.00000 0.00000 0.00000 -0.03242 -0.17424 0.00019 -0.70560 -0.00149 -0.34299 0.52892 0.00029 0.16420 0.00002 -0.28843 0.00026 0.41002 0.72004 1.15858 -0.51114 0.00022 -0.38737 0.00002 -0.15588 0.61058 0.00052 0.07077 -0.45239 -0.00940 0.00016 -0.16911 -0.19973 -0.00150 0.00053 -0.28835 0.00006 0.07674 0.32198 -0.00159 -1.68399 1.42093 -0.24808 0.00024 -0.28517 0.13579 -0.36592 0.00049 -0.23320 -0.07558 0.01808 -0.03536 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.21955 0.76378 1.02778 1.37799 1.23573 0.24286 0.51693 0.40774 0.01459 0.02304 0.01593 1.21937 0.76427 1.38183 1.02980 1.22732 0.50815 0.23765 0.39768 0.02345 0.01660 0.02169 1.21937 0.76427 1.38183 1.02925 1.22784 0.50818 0.23725 0.39817 0.02345 0.01660 0.02170 1.13230 0.85951 0.94485 0.90282 0.95554 1.37320 1.13182 0.18318 0.52648 0.39769 1.17437 0.81426 0.74936 0.55468 0.75184 0.99278 0.86540 -0.00687 0.22727 0.10468 1.17483 0.81383 0.72658 0.91790 0.82901 0.76406 0.81215 0.22210 0.26427 0.22445 0.51571 0.22421 0.51571 0.22422 0.49446 0.13970 -1.2897 0.0027 2.9638 3.2322 -60.9060 -62.9606 -59.9134 -0.0043 -5.4575 0.0025 0.3540 -1.7006 1.3467 -0.0043 -5.4575 0.0025 -77.0669 0.0057 32.3945 -22.6563 0.0209 28.1162 -27.8134 0.0162 3.0690 -0.0041 -574.3048 -528.3949 -454.0624 -0.0423 -53.0581 -0.0302 0.0317 -38.0727 -0.0187 -209.6502 -164.6226 -150.0936 0.0259 -14.0091 -0.0080 0 0 0 0 0 0 0 0 0 279.7328 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4,5)/rA:9BrBrBrOCCHHH/rB:;;;s4;s1s2s3s5;s5;s5;s4;/rC:;;;;;;;;; 0.000000 3.293779 0.000000 3.293774 3.287891 0.000000 4.205032 3.197328 3.197382 0.000000 2.877157 2.932298 2.932306 1.455600 0.000000 2.026786 2.009986 2.010005 2.423245 1.538470 0.000000 2.968661 3.914640 3.061989 2.137477 1.110660 2.153525 0.000000 2.968632 3.062017 3.914649 2.137476 1.110661 2.153521 1.809238 0.000000 4.891252 4.070287 4.070450 0.989143 2.014818 3.294744 2.423100 2.422989 0.000000 0.8407529 0.7912091 0.5652605 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= 69 69 69 69 69 MxSgAt= 9 MxSgA2= 9. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F 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= 780 NPrTT= 3411 LenC2= 780 LenP2D= 2973. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 69 RedAO= T EigKep= 8.18D-03 NBF= 69 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 69 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= 69 69 69 69 69 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -193.050535646182 -192.601582445100 0.448953201081 -193.047101538498 -0.445519093398 -193.125958526684 -0.078856988186 -193.132922328425 -0.006963801741 -193.136306824867 -0.003384496441 -193.136390737092 -0.000083912226 -193.136395232002 -0.000004494909 -193.136398508029 -0.000003276027 -193.136398560211 -0.000000052182 -193.136398560632 -0.000000000422 -193.136398560789 -0.000000000157 -193.136398560790 -0.000000000001 -193.136398561 13 1.659872658468e+02 -7.925475838397e+02 2.555334069035e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3841181. IVT= 33817 IEndB= 33817 NGot= 4160749568 MDV= 4157798432 LenX= 4157798432 LenY= 4157793230 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= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.07395624e-01 1.06375896e-03 1.16605125e+00 1 2 3 4 5 6 7 8 9 35 35 35 8 6 6 1 1 1 0.013965844 -0.000001590 0.010220742 -0.000902421 0.012517233 -0.009896556 -0.000899729 -0.012490278 -0.009840035 -0.009155455 -0.000015679 -0.026682900 -0.001905153 -0.000001537 0.015233572 -0.011464534 -0.000010146 0.006711195 0.012667665 -0.008355421 0.003927784 0.012665645 0.008351691 0.003904730 -0.014971862 0.000005728 0.006421469 0.026682900 0.010134419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -193.142518240698 -193.142690626729 -0.000172386031 -193.142677329929 0.000013296800 -193.142705197911 -0.000027867982 -193.142706039673 -0.000000841762 -193.142706505244 -0.000000465571 -193.142706505595 -0.000000000351 -193.142706505807 -0.000000000212 -193.142706505811 -0.000000000004 -193.142706506 9 1.657156921613e+02 -7.867642045666e+02 2.528505044166e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3841181. IVT= 33817 IEndB= 33817 NGot= 4160749568 MDV= 4157798432 LenX= 4157798432 LenY= 4157793230 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= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790890 -10.068457 -9.995734 -0.963718 -0.822555 -0.747310 -0.743542 -0.686822 -0.548657 -0.500715 -0.457773 -0.420339 -0.391262 -0.374901 -0.317280 -0.286559 -0.283256 -0.276068 -0.260532 -0.258350 -0.251016 -0.244416 -0.122769 -0.080073 -0.068744 0.016600 0.021338 0.023981 0.042607 0.062200 0.062241 0.065597 0.068175 0.091808 0.092280 0.105458 0.114038 0.148055 0.183292 0.278336 0.299273 0.328879 0.343859 0.353659 0.369470 0.408754 0.431252 0.432214 0.440446 0.473038 0.474651 0.487143 0.497325 0.517644 0.650793 0.721969 0.733748 0.846304 0.910092 0.955779 1.059537 1.064431 1.582094 5.721964 6.823176 6.871152 22.380158 22.516286 41.446895 29.118669 15.964106 15.959587 2.516803 0.855836 0.555920 0.553828 1.401734 1.399522 1.534057 0.969723 1.247814 1.035127 1.013854 2.082244 0.711567 0.744771 0.773343 0.745796 0.782879 1.371258 1.519408 1.466870 1.403814 1.334638 1.098322 0.327981 0.203274 0.504838 0.210017 0.299576 0.263965 0.440519 0.501646 0.187647 1.380249 1.817730 0.991908 1.498461 1.582259 1.070970 1.958459 1.833913 1.414300 1.340509 1.642880 1.047445 1.068402 1.089234 1.041183 1.030182 1.101329 1.263240 1.063471 2.557755 2.626171 2.673189 3.089842 3.098937 2.279448 2.572768 2.914767 4.767958 2.828242 3.177759 3.199744 57.387229 57.376012 105.851753 1.657156921613D+02 PT173.700S 2017-04-14T12:44:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br Br Br O C C H H H 0.154076 0.172181 0.172095 -0.407393 -0.227771 -0.749178 0.260078 0.260071 0.365842 0.00000 -0.74731 -0.74354 -0.68682 -0.54866 -0.50072 -0.45777 -0.42034 -0.39126 -0.37490 -0.31728 -0.28656 -0.28326 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0.14472 -0.10674 -0.16795 -0.06812 -0.24357 0.01478 -0.23048 0.12446 -0.06173 0.26879 -0.41674 -1.69949 1.60186 -0.20844 1.47765 -0.39382 -0.29067 0.17940 -0.27689 -0.39367 -0.04262 -0.14517 -0.19183 0.06579 0.18882 -0.59211 0.17441 0.04522 -0.46982 -0.27460 0.91456 -1.35455 -1.13385 -0.99999 -2.38472 -0.85260 0.08561 -0.21889 0.53807 0.33338 -0.12689 -0.13505 0.01379 -0.00019 -0.00030 -0.00042 0.02545 0.02589 0.00707 -0.00576 0.09698 -0.09959 -0.10167 0.16372 -0.05730 0.03764 -0.12112 -0.08361 0.04112 0.02551 0.01536 -0.01035 -0.05598 -0.07561 -0.08408 0.00565 -0.02678 -0.07192 -0.00012 0.01670 0.00048 -0.02258 -0.00894 -0.00630 -0.01627 -0.01646 0.02820 0.00871 0.00438 -0.01904 -0.10803 -0.11188 -0.04766 -0.09329 -0.00880 0.02772 -0.04675 -0.02965 -0.03515 -0.03405 -0.03744 -0.05997 -0.01048 -0.00312 -0.03773 -0.05573 -0.00684 -0.04835 -0.27414 -0.14100 0.04182 0.28654 0.61484 -1.06126 0.69066 0.34592 0.14454 0.08307 -0.03874 0.02339 0.00976 0.01539 -0.00019 0.00061 0.00398 -0.01438 -0.00108 0.00336 -0.00917 0.00178 -0.02814 -0.04630 0.08001 -0.02707 0.02050 -0.05077 -0.09070 0.11035 0.05839 0.03139 -0.01497 -0.09433 -0.12475 -0.14720 0.04476 -0.06292 -0.15349 0.10517 0.14473 0.10670 -0.16792 -0.06735 0.24385 -0.01469 -0.23044 0.12447 0.06172 0.26883 -0.41665 -1.69963 -1.60168 -0.20811 -1.47768 -0.39385 -0.29076 -0.17944 -0.27679 -0.39372 0.04261 -0.14520 -0.19178 0.06609 -0.18879 0.59216 0.17412 -0.04525 -0.46996 -0.27453 -0.91455 -1.35460 -1.13380 -1.00006 2.38644 -0.84767 0.08572 -0.21892 -0.53824 0.33312 -0.12689 -0.13505 0.01379 0.00024 0.00010 0.00002 0.13183 -0.04293 0.00772 0.00000 -0.09976 0.07166 -0.20211 -0.00001 0.04140 0.08202 0.00000 0.13904 0.00000 -0.01277 -0.02520 -0.01658 0.00000 0.00000 0.00000 -0.02868 -0.04782 0.00001 0.11349 0.00034 -0.00002 0.05406 0.02113 -0.00003 0.00000 -0.04473 -0.03342 0.00000 0.10387 0.11430 -0.01824 0.00000 -0.02531 -0.00001 0.04103 0.03036 0.00000 -0.04964 -0.00754 0.00000 0.07491 -0.05094 -0.10775 -0.00005 -0.00002 -0.13366 0.00000 -0.39694 -0.04540 0.00000 0.53697 -0.75137 0.86587 0.00035 -0.39046 -0.58181 -0.02270 0.00000 -0.00884 -0.00388 0.00361 -0.02222 0.00084 0.00140 0.00051 0.00669 -0.02354 0.00354 0.00000 -0.04121 0.02639 -0.12105 -0.00001 0.04207 0.06415 0.00000 0.07947 0.00001 -0.01509 -0.03431 -0.00702 0.00000 0.00000 0.00000 -0.03944 -0.16257 0.00002 0.83326 -0.01672 -0.00014 0.39603 0.10969 -0.00015 0.00001 -0.36382 -0.38076 0.00004 0.61329 1.20616 -0.17384 0.00009 -0.23133 -0.00008 0.44627 -0.42186 0.00008 0.14405 -0.36050 -0.00001 0.03238 -0.09507 -0.22369 -0.00014 0.00004 -0.17366 0.00000 0.15650 0.42058 0.00007 -1.68633 1.26408 0.01705 0.00029 -0.28979 0.03809 -0.29974 0.00004 -0.25033 -0.06456 0.02097 -0.04035 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.22042 0.76408 1.02446 1.37451 1.23333 0.25885 0.52952 0.41994 0.01421 0.02256 0.01606 1.22026 0.76482 1.37924 1.03091 1.21903 0.51810 0.25359 0.40356 0.02333 0.01576 0.02170 1.22026 0.76482 1.37924 1.03030 1.21963 0.51811 0.25311 0.40404 0.02333 0.01575 0.02171 1.13236 0.85947 0.94755 0.91406 0.94572 1.36832 1.12137 0.19305 0.52410 0.40919 1.17444 0.81426 0.74890 0.57763 0.73655 0.98517 0.85673 0.00407 0.22234 0.09534 1.17500 0.81377 0.73508 0.91181 0.80471 0.73786 0.79283 0.21616 0.26457 0.21655 0.50755 0.23731 0.50755 0.23731 0.48408 0.14869 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br Br Br O C C H H H 0.122053 0.149706 0.149697 -0.415188 -0.215440 -0.668348 0.255146 0.255141 0.367234 0.00000 -6.11830909e-01 8.81926760e-04 1.16498553e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5551 0.0022 2.9611 3.3446 -60.4480 -63.1486 -60.1839 -0.0043 -5.2212 0.0022 0.8122 -1.8885 1.0763 -0.0043 -5.2212 0.0022 -80.6546 -0.0004 32.7379 -22.3639 0.0188 27.8231 -26.7942 0.0156 3.1737 -0.0037 -573.1678 -545.3920 -475.2241 -0.0454 -58.3025 -0.0310 0.0515 -42.0359 -0.0070 -215.3217 -172.1268 -155.0003 0.0313 -15.7410 -0.0079 0 -193.1427065 6.897E-9 4.402E-4 0.603845,-1.4040238,0.8001788,-0.0032333,-3.8818208,0.0016715 C01 [X(C2H3Br3O1)] -0.6118309 0.0008819 1.1649855 @ 0.000529248 0.000000487 0.000537768 -0.000039408 -0.000478937 0.000418972 -0.000039696 0.000481826 0.000419198 0.000634358 -0.000000881 0.000218589 -0.000435659 0.000001792 0.000717428 -0.000412962 -0.000002862 -0.001188475 0.000108721 0.000159914 -0.000635485 0.000108911 -0.000161442 -0.000635274 -0.000453512 0.000000102 0.000147280 279.7328 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4,5)/rA:9BrBrBrOCCHHH/rB:;;;s4;s1s2s3s5;s5;s5;s4;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000006400 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C2H3Br3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.7328 0 1 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4,5)/rA:9BrBrBrOCCHHH/rB:;;;s4;s1s2s3s5;s5;s5;s4;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22172.inp" -scrdir="/scratch/" chk=000006400-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000006400 1 2 3 4 5 6 7 8 9 79 79 79 16 12 12 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001155 0.000431 0.011262 0.004318 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.441707e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 175.0553084076 69 141 69 22 22 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 279.7328 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4,5)/rA:9BrBrBrOCCHHH/rB:;;;s4;s1s2s3s5;s5;s5;s4;/rC:;;;;;;;;; 0.000000 3.293779 0.000000 3.293774 3.287891 0.000000 4.205033 3.197328 3.197382 0.000000 2.877158 2.932297 2.932306 1.455600 0.000000 2.026786 2.009987 2.010005 2.423246 1.538470 0.000000 2.968662 3.914640 3.061989 2.137477 1.110660 2.153524 0.000000 2.968632 3.062017 3.914648 2.137476 1.110661 2.153520 1.809237 0.000000 4.891253 4.070287 4.070451 0.989143 2.014818 3.294745 2.423100 2.422989 0.000000 C2H3Br3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 279.7328 AuxInfo=1/0/N:5,6,1,2,3,4/E:(3,4,5)/rA:9BrBrBrOCCHHH/rB:;;;s4;s1s2s3s5;s5;s5;s4;/rC:;;;;;;;;; 0.8407531 0.7912092 0.5652606 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= 780 NPrTT= 3411 LenC2= 780 LenP2D= 2973. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 69 RedAO= T EigKep= 8.18D-03 NBF= 69 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 69 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= 69 69 69 69 69 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -193.061072746500 -192.607553718060 0.453519028440 -193.064612172808 -0.457058454749 -193.134250869617 -0.069638696808 -193.139638336297 -0.005387466680 -193.142628244322 -0.002989908025 -193.142691558717 -0.000063314395 -193.142692626177 -0.000001067460 -193.142693287803 -0.000000661626 -193.142693323851 -0.000000036048 -193.142693324378 -0.000000000527 -193.142693324619 -0.000000000241 -193.142693324621 -0.000000000001 -193.142693325 13 1.657157458038e+02 -7.867642711220e+02 2.528505235859e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3841151. IVT= 33787 IEndB= 33787 NGot= 939524096 MDV= 936572990 LenX= 936572990 LenY= 936567788 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= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523933 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3808619. 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= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 3.45D-15 3.33D-09 XBig12= 1.50D+02 5.71D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 3.45D-15 3.33D-09 XBig12= 3.40D+01 1.62D+00. 27 vectors produced by pass 2 Test12= 3.45D-15 3.33D-09 XBig12= 3.95D-01 2.56D-01. 27 vectors produced by pass 3 Test12= 3.45D-15 3.33D-09 XBig12= 5.98D-04 4.72D-03. 22 vectors produced by pass 4 Test12= 3.45D-15 3.33D-09 XBig12= 1.97D-07 7.89D-05. 4 vectors produced by pass 5 Test12= 3.45D-15 3.33D-09 XBig12= 3.26D-11 1.10D-06. 1 vectors produced by pass 6 Test12= 3.45D-15 3.33D-09 XBig12= 7.84D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 135 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.700 0.000 81.295 -4.093 -0.001 58.611 151.902 0.000 148.101 -14.585 -0.001 85.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT125.700S 2017-04-14T12:45:10.000+02:00 -18.79089 -10.06845 -9.99574 -0.96372 -0.82255 -0.74731 -0.74354 -0.68682 -0.54866 -0.50072 -0.45777 -0.42034 -0.39126 -0.37490 -0.31728 -0.28655 -0.28326 -0.27607 -0.26053 -0.25835 -0.25101 -0.24441 -0.12277 -0.08007 -0.06874 0.01660 0.02133 0.02397 0.04260 0.06218 0.06224 0.06559 0.06818 0.09181 0.09227 0.10547 0.11404 0.14805 0.18329 0.27834 0.29925 0.32888 0.34387 0.35364 0.36947 0.40875 0.43123 0.43223 0.44045 0.47304 0.47470 0.48713 0.49731 0.51762 0.65079 0.72196 0.73374 0.84630 0.91009 0.95579 1.05953 1.06445 1.58209 5.72198 6.82320 6.87115 22.38016 22.51628 41.44690 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br Br Br O C C H H H 0.122053 0.149694 0.149685 -0.415183 -0.215411 -0.668375 0.255155 0.255150 0.367234 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Br Br Br O C C 0.122053 0.149694 0.149685 -0.047949 0.294893 -0.668375 0.00000 -2.19105847e-01 -1.63181114e-04 1.29754979e+00 8.36996226e+01 -1.85264044e-04 8.12948214e+01 -4.09280880e+00 -6.30258337e-04 5.86106278e+01 -173.0383 -7.8499 -0.0002 0.0004 0.0004 4.3671 9.6801 111.7797 128.7201 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -173.0309 111.7769 128.7201 150.8060 171.1430 204.7405 277.9219 293.3016 434.8560 567.2112 673.3951 978.7186 999.7197 1021.9975 1207.0852 1219.8502 1397.3294 1445.0852 2954.3892 3012.9300 3593.5702 1.1160 7.7337 13.9452 13.8030 14.1566 24.8164 2.4986 10.5051 5.4011 5.2411 8.7458 7.5823 3.5231 1.6685 1.2462 1.0590 1.3513 1.0710 1.0543 1.1070 1.0668 0.0197 0.0569 0.1361 0.1850 0.2443 0.6129 0.1137 0.5325 0.6018 0.9935 2.3366 4.2792 2.0746 1.0268 1.0698 0.9284 1.5545 1.3178 5.4220 5.9207 8.1171 152.4654 0.0343 0.3532 0.1594 3.4102 0.1735 7.1040 1.3266 24.0059 146.5105 222.6349 23.2313 76.9126 45.2962 10.0814 15.1651 1.9287 5.3480 24.3108 16.9200 17.7410 35 35 35 8 6 6 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.02 -0.01 0.00 0.00 -1.00 0.00 0.00 0.06 0.00 0.09 0.02 0.08 -0.09 0.02 -0.08 0.00 -0.52 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.29 0.13 -0.01 -0.29 0.13 0.01 0.00 -0.70 0.00 -0.09 0.00 0.15 0.10 0.15 -0.12 0.10 -0.15 -0.12 -0.28 0.00 0.36 -0.22 0.00 0.05 -0.03 0.00 0.01 -0.32 0.00 -0.04 -0.32 0.00 -0.04 -0.50 0.00 0.41 0.00 0.24 0.00 0.17 -0.11 -0.05 -0.17 -0.11 0.05 0.00 0.24 0.00 0.00 -0.21 0.00 0.00 -0.14 0.00 -0.28 -0.41 0.10 0.28 -0.41 -0.10 0.00 0.46 0.00 0.24 0.00 0.02 -0.11 -0.10 -0.07 -0.11 0.10 -0.07 -0.12 0.00 0.51 -0.05 0.00 0.08 0.15 0.00 0.03 -0.17 -0.01 -0.03 -0.17 0.01 -0.03 -0.43 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2.090 6 0.679 1.714 1.546 7 0.688 1.686 1.455 8 0.795 1.394 0.843 9 0.923 1.102 0.510 0.248885e-05 -5.604001 -12.903690 0.173232e+17 16.238628 37.390822 0.956025e-20 -20.019531 -46.096673 1 0.183163e+01 0.262838 0.605206 2 0.158429e+01 0.199836 0.460139 3 0.134425e+01 0.128482 0.295840 4 0.117709e+01 0.070809 0.163045 5 0.972110e+00 -0.012285 -0.028287 6 0.692540e+00 -0.159555 -0.367390 7 0.650823e+00 -0.186537 -0.429517 8 0.399159e+00 -0.398854 -0.918395 9 0.272084e+00 -0.565297 -1.301644 0.665424e+02 1.823098 4.197839 1 0.239865e+01 0.379967 0.874905 2 0.216132e+01 0.334719 0.770720 3 0.193423e+01 0.286509 0.659710 4 0.177888e+01 0.250147 0.575985 5 0.159316e+01 0.202259 0.465719 6 0.135417e+01 0.131674 0.303191 7 0.132071e+01 0.120809 0.278172 8 0.113979e+01 0.056824 0.130842 9 0.106924e+01 0.029074 0.066944 0.100000e+01 0.000000 0.000000 0.183935e+09 8.264665 19.030094 0.141535e+07 6.150865 14.162889 000006400 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5569 -0.0004 3.2980 3.3447 -65.6563 -63.1490 -51.8831 -0.0008 1.7809 -0.0010 -5.4269 -2.9195 8.3464 -0.0008 1.7809 -0.0010 -23.1649 0.0012 7.6591 0.4610 -0.0027 -9.0208 12.4726 -0.0030 -16.1343 -0.0017 -633.6670 -545.3945 -316.6212 -0.0021 -12.4840 -0.0014 -0.0024 37.2025 -0.0075 -204.3693 -155.2925 -162.0022 -0.0020 -20.7357 -0.0065 (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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -193.1426933 4.267E-9 4.313E-4 0.0474874 0.055129 C01 [X(C2H3Br3O1)] -0.6118766 0.000882 1.1650103 -0.5956952 -0.0002651 -0.3967135 -0.0002417 -0.1076008 -0.0001935 -0.3671075 -0.0001942 -0.3949032 -0.0529391 0.0510045 -0.0408514 0.0975756 -0.6479202 0.346587 -0.0412918 0.3410732 -0.298997 -0.052945 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