Gaussian 09 GINC-KIMIK2024 CBGUSER 000034075 EM64L-G09RevD.01 2-May-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 219.2824 0 1 AuxInfo=1/0/N:5,4,1,2,3/E:(3,4)/rA:8BrBrClCCHHH/rB:;;s1s2;s3s4;s4;s5;s5;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3400.inp" -scrdir="/scratch/" chk=000034075.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000034075 1 2 3 4 5 6 7 8 79 79 35 12 12 1 1 1 78.9183361 78.9183361 34.9688527 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 1 1 1 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 1 2 3 4 4 5 5 4 4 5 5 6 7 8 1.9546 1.9508 1.7842 1.5182 1.0936 1.0955 1.0949 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 1 1 1 2 2 5 3 3 3 4 4 7 4 4 4 4 4 4 5 5 5 5 5 5 2 5 6 5 6 6 4 7 8 7 8 8 110.8069 108.9579 106.5866 111.0398 106.969 112.3937 111.5475 107.0555 107.0125 111.9254 111.2225 107.8247 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 1 1 1 2 2 2 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 7 8 3 7 8 3 7 8 -177.4779 62.5974 -58.0855 60.2084 -59.7163 179.6008 -59.5737 -179.4984 59.8187 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 38 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 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= 741 NPrTT= 3164 LenC2= 738 LenP2D= 2652. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 66 RedAO= T EigKep= 8.75D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00519 0.04182 0.05835 0.05880 0.07865 0.14124 0.15971 0.16058 0.16716 0.18504 0.19956 0.23292 0.23910 0.26128 0.31235 0.34259 0.34378 0.34892 RFO step: Lambda=-6.18362770D-06. 1 2 3 0.00352142 0.00000673 0.00000000 0.00001769 0.00001629 0.00001629 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 3.83496 3.78520 3.55157 2.87606 2.07507 2.07593 2.08081 1.93523 1.86779 1.84710 1.96675 1.85455 1.98964 1.92474 1.86776 1.84326 1.95906 1.92406 1.94064 -2.96372 1.23866 -0.93508 1.18779 -0.89302 -3.06675 -0.92781 -3.00861 1.10083 0.00014 -0.00015 0.00118 0.00013 0.00006 0.00007 -0.00044 -0.00011 0.00051 -0.00017 -0.00007 0.00031 -0.00049 0.00014 -0.00016 -0.00027 0.00025 0.00027 -0.00027 0.00016 0.00010 0.00008 -0.00001 -0.00007 -0.00009 0.00001 -0.00005 -0.00008 0.00114 -0.00085 0.00275 -0.00129 -0.00034 -0.00045 -0.00033 -0.00017 -0.00038 -0.00036 0.00000 0.00013 0.00075 -0.00209 -0.00172 -0.00125 0.00077 0.00199 0.00211 0.00340 0.00652 0.00184 0.00388 0.00699 0.00231 0.00314 0.00626 0.00158 0.00067 -0.00110 0.00442 0.00095 0.00049 0.00052 -0.00111 0.00023 0.00220 -0.00178 0.00002 0.00187 -0.00269 0.00072 -0.00027 -0.00202 0.00231 0.00076 -0.00178 0.00150 -0.00015 -0.00008 -0.00032 -0.00196 -0.00190 -0.00077 -0.00242 -0.00236 0.00181 -0.00194 0.00717 -0.00034 0.00015 0.00007 -0.00144 0.00006 0.00182 -0.00213 0.00002 0.00199 -0.00194 -0.00137 -0.00200 -0.00326 0.00304 0.00272 0.00027 0.00491 0.00638 0.00174 0.00357 0.00504 0.00040 0.00237 0.00385 -0.00080 3.83677 3.78325 3.55874 2.87572 2.07522 2.07601 2.07937 1.93529 1.86961 1.84497 1.96676 1.85654 1.98769 1.92337 1.86576 1.84000 1.96210 1.92679 1.94092 -2.95881 1.24504 -0.93334 1.19136 -0.88798 -3.06636 -0.92543 -3.00477 1.10004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001178 0.000309 0.009691 0.003523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.970527e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 3 4 4 5 5 4 4 5 5 6 7 8 2.0294 2.003 1.8794 1.5219 1.0981 1.0985 1.1011 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0012|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 1 2 2 5 3 3 3 4 4 7 4 4 4 4 4 4 5 5 5 5 5 5 2 5 6 5 6 6 4 7 8 7 8 8 110.8804 107.0164 105.8309 112.6864 106.2578 113.9979 110.2796 107.015 105.6108 112.2458 110.2408 111.1907 -DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003 D1 D2 D3 D4 D5 D6 D7 D8 1 1 1 2 2 2 6 6 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 7 8 3 7 8 3 7 -169.8088 70.9699 -53.5762 68.0552 -51.166 -175.7121 -53.1595 -172.3808 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 219.2824 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0.00088 -0.00075 -0.00029 0.00126 0.00274 0.01310 -0.01024 0.00145 -0.00458 -0.01338 0.07530 0.03332 -0.07213 0.15649 0.00047 -0.12867 -0.04675 -0.02334 0.00991 -0.01805 -0.01440 0.01123 -0.04317 -0.23474 0.07940 0.12188 0.28517 -0.23356 0.07432 -0.26530 -0.69420 -0.90238 -1.25393 -1.33902 1.68853 1.14332 -0.13709 -1.64004 -0.48444 -1.14696 0.92144 0.12737 0.34782 0.49370 -0.03532 -0.21602 0.00383 -1.01887 0.42181 0.13169 0.10874 0.23149 -0.14097 -1.63767 -0.97340 0.12171 -0.26639 -0.08602 0.19079 -0.07734 0.03589 0.05081 -0.07646 0.00963 0.00000 -0.00048 -0.00033 -0.00011 -0.00013 0.00001 0.00008 0.05359 -0.03161 0.00432 -0.06526 0.16468 -0.12984 -0.02234 -0.10465 0.15048 0.01486 0.06135 -0.02266 0.02883 0.03948 0.09738 0.01681 -0.02854 -0.01799 -0.03542 -0.05669 0.01000 0.00328 -0.00367 -0.00537 0.00365 0.04971 0.06514 -0.14536 0.07567 0.00180 0.09105 0.08675 0.08744 0.03695 -0.08530 -0.01373 0.02052 0.01089 -0.00780 0.01340 -0.01514 -0.06445 0.00288 -0.24184 0.11087 -0.25707 0.39892 -1.10492 -0.21511 0.84418 0.13276 -0.01594 -0.02460 0.09751 0.01096 -0.00421 0.03038 -0.00479 0.00105 -0.00001 0.00434 0.00072 -0.00035 -0.00005 0.00076 -0.00115 -0.02578 0.01999 -0.00239 -0.00421 0.01320 -0.04544 -0.00233 -0.03899 0.06872 0.01687 0.15308 -0.04516 0.06442 0.02762 0.18971 0.01359 -0.01818 -0.05905 -0.23007 -0.58924 -0.00607 -0.19060 0.03707 -0.16971 0.23524 0.22791 1.43674 -1.19929 1.93183 0.04638 0.40987 0.88039 1.55558 0.58572 -0.36285 0.11639 -0.20591 -0.10164 -0.31068 0.02944 0.00669 -0.10149 0.18280 -0.17269 0.53199 0.47684 -2.12821 2.09233 0.30947 -1.46530 -0.11924 0.03528 0.08994 -0.22877 -0.04862 0.05130 -0.18120 0.09872 0.00635 -0.00001 -0.00031 -0.00039 -0.00039 -0.00008 0.00008 0.00012 0.04904 0.02440 -0.00726 -0.07601 -0.12866 0.09870 0.07472 -0.13085 0.16625 0.03283 0.04244 0.05726 0.05870 -0.07534 0.03803 -0.00374 -0.03865 -0.02106 -0.00005 0.03898 -0.00869 -0.02184 0.01293 0.00182 -0.01434 -0.05267 0.03155 0.16979 0.03431 -0.07577 -0.06041 -0.03430 0.00760 -0.00482 0.03308 -0.07873 -0.03012 -0.01068 0.03426 -0.00746 0.01914 -0.09250 0.01092 -0.30942 0.10489 0.22745 -0.03446 -0.39512 -1.07265 -0.92198 0.04193 -0.02023 -0.00940 0.03342 -0.01129 0.02798 0.02502 0.00858 0.00596 0.00001 0.00083 0.00420 0.00014 0.00061 -0.00088 -0.00166 -0.01940 -0.01585 0.00172 -0.00164 -0.02373 0.03085 0.06151 -0.06456 0.07684 0.04470 0.11886 0.08402 0.08672 -0.09069 0.07600 0.00319 -0.04221 -0.06723 -0.06759 0.22129 -0.13134 -0.31165 0.21257 -0.09039 0.15544 -0.23201 1.19179 2.04323 0.99215 -0.39998 -0.71360 -0.12895 0.72691 0.15937 0.59864 -0.85399 0.05824 -0.22914 -0.31764 -0.01381 0.12422 -0.25044 0.50488 -0.14034 -0.11802 -1.85282 0.45707 0.51546 2.32152 1.04439 0.00681 0.17115 0.09463 0.01874 0.08096 -0.02453 -0.14360 -0.12795 -0.00209 -0.00002 -0.00028 -0.00042 -0.00043 -0.00006 0.00000 -0.00013 0.04906 0.02620 -0.01426 -0.08428 -0.10830 -0.17607 0.08764 0.02494 -0.09809 0.12296 -0.06903 0.04184 -0.05734 0.08039 0.01196 0.01618 0.02473 0.05921 -0.04822 -0.00978 -0.01183 -0.00516 0.01076 -0.01224 0.03482 -0.00298 0.10777 -0.03784 -0.10565 -0.00842 0.12771 -0.00926 -0.01057 -0.05591 -0.00699 -0.04752 0.01054 -0.02437 0.05929 -0.02643 0.02199 -0.11761 -0.13970 -0.28123 0.11947 0.23751 0.10325 -0.64213 1.03976 -0.77888 0.11160 0.01049 0.00426 0.07314 -0.07971 0.03155 0.02268 0.01046 0.00663 0.00001 0.00045 0.00443 0.00039 0.00046 -0.00001 0.00181 -0.01918 -0.01418 -0.00288 -0.00688 -0.02356 -0.07157 0.04645 0.02175 -0.01470 0.09152 -0.13599 0.04400 -0.12695 0.09600 0.02842 0.02539 0.05377 0.09892 -0.22425 -0.05615 -0.23011 -0.06811 0.14692 0.32538 0.34962 -0.14085 1.71580 -0.09450 -1.86572 0.37882 1.12125 -0.55098 -0.68220 -0.45436 0.25901 -0.24397 -0.03663 0.33243 0.32386 0.07506 -0.44504 -0.28574 -0.54643 0.20929 -0.15142 -1.85400 0.13775 1.21427 -2.20219 0.54843 -0.40733 -0.12607 -0.03155 -0.14082 0.57338 -0.05345 -0.12856 -0.14795 -0.00582 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.21691 0.76713 1.00675 1.29410 1.35442 0.22158 0.46173 0.51086 0.01869 0.01986 0.01968 1.21651 0.76705 1.37319 0.93973 1.33976 0.52194 0.16071 0.49863 0.02182 0.01967 0.02174 0.74383 1.22404 0.97388 1.01201 1.08703 0.91674 1.78500 1.80108 1.80218 0.22861 0.22739 0.22741 0.69963 0.90313 0.91586 0.57708 0.90146 0.93679 1.17458 0.81403 0.72832 0.84441 0.78630 0.77155 0.96776 0.13984 0.14548 0.31373 1.17434 0.81414 0.73408 0.73887 0.75075 0.93137 0.96771 0.03915 0.19776 0.21766 0.50774 0.12145 0.50742 0.17995 0.50850 0.18750 0.2520 -1.4911 -0.1850 1.5235 -60.3404 -54.6036 -53.9333 0.0894 -0.3214 -0.1442 -4.0479 1.6888 2.3591 0.0894 -0.3214 -0.1442 -13.8377 -18.5858 -3.9059 -8.6353 -7.8193 0.6781 -8.0300 -7.9436 2.0055 -0.1078 -894.7970 -444.8095 -91.8406 -6.2906 5.7135 19.3119 4.0984 -7.9794 -5.9643 -233.2797 -173.3635 -97.6292 -5.4214 -0.1606 6.0901 0 0 0 0 0 0 0 0 219.2824 AuxInfo=1/0/N:5,4,1,2,3/E:(3,4)/rA:8BrBrClCCHHH/rB:;;s1s2;s3s4;s4;s5;s5;/rC:;;;;;;;; 0.000000 3.320865 0.000000 4.611410 3.573011 0.000000 2.029372 2.003040 2.798446 0.000000 2.870957 2.946189 1.879408 1.521945 0.000000 2.557334 2.539586 2.976164 1.098082 2.209407 0.000000 3.149979 3.072250 2.438699 2.188380 1.098537 3.122114 0.000000 2.947235 3.930462 2.420418 2.165259 1.101119 2.579749 1.814865 0.000000 1.5574410 0.8713018 0.5699232 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= 66 66 66 66 66 MxSgAt= 8 MxSgA2= 8. 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 8 8 8 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 8 8 8 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 8 8 8 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= 741 NPrTT= 3164 LenC2= 737 LenP2D= 2629. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 66 RedAO= T EigKep= 9.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 66 66 66 66 66 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -564.573411780983 -564.584112609981 -0.010700828998 -564.598376770955 -0.014264160974 -564.590173448972 0.008203321983 -564.618499043239 -0.028325594266 -564.618781647970 -0.000282604731 -564.618787974135 -0.000006326166 -564.618788364718 -0.000000390583 -564.618788408942 -0.000000044223 -564.618788409144 -0.000000000202 -564.618788409161 -0.000000000017 -564.618788409164 -0.000000000002 -564.618788409 12 5.453983591253e+02 -1.673507557459e+03 3.897911458059e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3363706. IVT= 32426 IEndB= 32426 NGot= 939524096 MDV= 937046305 LenX= 937046305 LenY= 937041508 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.91375283e-02 -5.86637302e-01 -7.27991184e-02 1 2 3 4 5 6 7 8 35 35 17 6 6 1 1 1 0.018425161 -0.010881023 0.003860354 0.000525051 0.021049053 0.004163781 -0.034747721 0.009893672 -0.010038343 -0.010849778 -0.005271376 -0.006120852 0.020940361 -0.013270355 0.012408889 -0.001022752 0.000282488 -0.003575543 0.003513007 0.001909941 0.003124188 0.003216671 -0.003712400 -0.003822474 0.034747721 0.011848822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -564.624687535224 -564.625191389088 -0.000503853864 -564.625181409453 0.000009979635 -564.625198192376 -0.000016782923 -564.625198402922 -0.000000210546 -564.625198459358 -0.000000056436 -564.625198461188 -0.000000001830 -564.625198461189 -0.000000000001 -564.625198461196 -0.000000000007 -564.625198461196 0.000000000000 -564.625198461 10 5.451184121309e+02 -1.663065377952e+03 3.847738115631e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3363706. IVT= 32426 IEndB= 32426 NGot= 939524096 MDV= 937046305 LenX= 937046305 LenY= 937041508 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= 2211 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 O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711626 -10.032781 -9.992465 -9.190163 -7.016370 -7.002267 -7.001695 -0.826079 -0.777002 -0.746846 -0.676536 -0.579185 -0.465643 -0.429900 -0.426460 -0.377183 -0.361435 -0.285862 -0.280584 -0.274262 -0.271245 -0.266849 -0.257793 -0.107059 -0.079806 -0.029586 0.018593 0.023776 0.032931 0.059396 0.064611 0.066531 0.091613 0.136218 0.160527 0.169842 0.238571 0.280548 0.285961 0.312721 0.333973 0.354368 0.400465 0.431376 0.443899 0.447769 0.466448 0.478868 0.590368 0.688363 0.698538 0.712720 0.863461 0.938031 1.024796 1.060735 1.119046 5.686375 5.881540 5.892026 5.955343 6.701960 8.656724 22.397739 22.538998 217.506879 137.017118 15.961048 15.957526 21.398454 20.479302 20.497662 20.498434 1.336159 1.924386 0.562533 1.843524 1.385518 0.987430 1.339634 1.163159 1.140381 1.446590 0.945257 2.124334 0.864958 1.929449 0.835479 0.920871 1.560919 1.596071 2.036358 0.348081 0.281642 0.359438 0.214971 0.333904 0.405381 1.080706 0.863306 1.236960 1.283443 1.256113 1.232519 1.322451 1.418973 1.543129 1.980202 1.569939 1.004609 1.044305 1.022370 1.124946 1.079744 3.145958 3.072203 2.980992 3.219976 2.954075 3.336523 2.947591 2.624587 2.527277 6.126522 16.484075 16.499735 13.425437 3.416188 34.441880 57.394052 57.378613 561.706588 5.451184121309D+02 PT114.100S Tue May 2 07:39:03 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Br Cl C C H H H 0.108290 0.119249 0.036847 -0.686003 -0.565835 0.370814 0.312637 0.304001 0.00000 -7.00227 -7.00169 -0.82608 -0.77700 -0.74685 -0.67654 -0.57918 -0.46564 -0.42990 -0.42646 -0.37718 -0.36143 -0.28586 -0.28058 -0.27426 -0.27124 -0.26685 -0.25779 -0.10706 -0.07981 -0.02959 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.21863 0.76651 1.00684 1.27560 1.35820 0.24849 0.46396 0.52951 0.01777 0.01977 0.02080 1.21781 0.76801 1.36957 0.93497 1.33733 0.52888 0.17644 0.50565 0.02269 0.01815 0.02157 0.74385 1.22401 0.97420 1.01210 1.08822 0.92258 1.78408 1.80160 1.80134 0.22916 0.22761 0.22772 0.68156 0.90650 0.90229 0.60921 0.93466 0.93853 1.17471 0.81402 0.73417 0.84145 0.75826 0.74908 0.96003 0.14567 0.15176 0.29061 1.17447 0.81412 0.73740 0.75024 0.71160 0.92694 0.95383 0.05480 0.18804 0.20616 0.50460 0.13186 0.50480 0.18507 0.50447 0.19543 Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Br Cl C C H H H 0.073923 0.098922 -0.009238 -0.619761 -0.517615 0.363536 0.310129 0.300104 0.00000 1.11470052e-01 -5.45547722e-01 -3.02733507e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2833 -1.3866 -0.0769 1.4174 -61.1519 -54.5872 -53.9294 -0.0358 -0.4434 -0.2630 -4.5958 1.9689 2.6268 -0.0358 -0.4434 -0.2630 -15.0547 -14.2275 -0.3197 -7.9849 -6.4898 1.4433 -8.8687 -6.1952 3.3974 0.1073 -944.1272 -476.3621 -95.4841 -11.9916 1.8739 15.7539 -2.3216 -11.6491 -13.5749 -246.8880 -182.4906 -104.3488 -7.5527 -1.1528 5.0273 0 -564.6251985 2.554E-9 4.189E-4 -3.4168342,1.4638533,1.9529809,-0.026594,-0.3296495,-0.1955281 C01 [X(C2H3Br2Cl1)] 0.1114701 -0.5455477 -0.0302734 @ 0.000185257 -0.000006888 -0.000165387 -0.000003071 -0.000167272 0.000019242 -0.001120206 0.000213077 -0.000319202 0.000181625 0.000558430 0.000338604 0.001258950 -0.000418083 -0.000149923 -0.000087527 -0.000374629 -0.000057500 -0.000137354 -0.000173000 0.000100288 -0.000277673 0.000368364 0.000233877 219.2824 AuxInfo=1/0/N:5,4,1,2,3/E:(3,4)/rA:8BrBrClCCHHH/rB:;;s1s2;s3s4;s4;s5;s5;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000034075 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C2H3Br2Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.2824 0 1 AuxInfo=1/0/N:5,4,1,2,3/E:(3,4)/rA:8BrBrClCCHHH/rB:;;s1s2;s3s4;s4;s5;s5;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16863.inp" -scrdir="/scratch/" chk=000034075-Freq.chk nprocshared=8 mem=31GB #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 000034075 1 2 3 4 5 6 7 8 79 79 35 12 12 1 1 1 78.9183361 78.9183361 34.9688527 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 1 1 1 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| 0.001267 0.000424 0.011599 0.004684 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.063905e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 168.5479480433 66 134 66 23 23 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 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 219.2824 AuxInfo=1/0/N:5,4,1,2,3/E:(3,4)/rA:8BrBrClCCHHH/rB:;;s1s2;s3s4;s4;s5;s5;/rC:;;;;;;;; 0.000000 3.320865 0.000000 4.611411 3.573011 0.000000 2.029373 2.003040 2.798446 0.000000 2.870958 2.946190 1.879408 1.521945 0.000000 2.557335 2.539585 2.976164 1.098081 2.209406 0.000000 3.149980 3.072250 2.438699 2.188381 1.098537 3.122114 0.000000 2.947236 3.930461 2.420418 2.165259 1.101118 2.579748 1.814865 0.000000 C2H3Br2Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 219.2824 AuxInfo=1/0/N:5,4,1,2,3/E:(3,4)/rA:8BrBrClCCHHH/rB:;;s1s2;s3s4;s4;s5;s5;/rC:;;;;;;;; 1.5574409 0.8713016 0.5699231 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= 741 NPrTT= 3164 LenC2= 737 LenP2D= 2629. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 66 RedAO= T EigKep= 9.52D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 66 66 66 66 66 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -564.584358401257 -564.593267189492 -0.008908788235 -564.598979540768 -0.005712351277 -564.606513820515 -0.007534279747 -564.624643642097 -0.018129821582 -564.625189612221 -0.000545970124 -564.625196468578 -0.000006856356 -564.625197712307 -0.000001243730 -564.625197811475 -0.000000099168 -564.625197811925 -0.000000000450 -564.625197812008 -0.000000000083 -564.625197812009 -0.000000000001 -564.625197812 12 5.451185014465e+02 -1.663065601411e+03 3.847739541095e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3363942. IVT= 32662 IEndB= 32662 NGot= 4160749568 MDV= 4158271541 LenX= 4158271541 LenY= 4158266744 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 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= 4160749418 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3332258. 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 3.66D-15 3.70D-09 XBig12= 1.59D+02 6.71D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.66D-15 3.70D-09 XBig12= 3.17D+01 1.40D+00. 24 vectors produced by pass 2 Test12= 3.66D-15 3.70D-09 XBig12= 3.90D-01 1.25D-01. 24 vectors produced by pass 3 Test12= 3.66D-15 3.70D-09 XBig12= 2.63D-04 3.56D-03. 19 vectors produced by pass 4 Test12= 3.66D-15 3.70D-09 XBig12= 8.89D-08 5.96D-05. 4 vectors produced by pass 5 Test12= 3.66D-15 3.70D-09 XBig12= 1.05D-11 4.31D-07. 1 vectors produced by pass 6 Test12= 3.66D-15 3.70D-09 XBig12= 7.78D-16 5.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 120 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.694 -7.571 62.377 3.628 1.400 32.389 164.186 -22.168 101.643 11.797 6.007 47.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT67.400S Tue May 2 07:39:52 2017 -100.71162 -10.03278 -9.99246 -9.19016 -7.01636 -7.00226 -7.00169 -0.82608 -0.77700 -0.74685 -0.67653 -0.57918 -0.46564 -0.42990 -0.42646 -0.37718 -0.36143 -0.28586 -0.28058 -0.27426 -0.27124 -0.26685 -0.25779 -0.10706 -0.07980 -0.02958 0.01860 0.02379 0.03293 0.05940 0.06462 0.06654 0.09162 0.13622 0.16053 0.16984 0.23857 0.28055 0.28596 0.31273 0.33398 0.35436 0.40048 0.43131 0.44387 0.44776 0.46643 0.47877 0.59038 0.68838 0.69856 0.71273 0.86347 0.93803 1.02480 1.06074 1.11905 5.68640 5.88157 5.89202 5.95535 6.70198 8.65673 22.39774 22.53900 217.50689 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Br Cl C C H H H 0.073923 0.098916 -0.009241 -0.619734 -0.517632 0.363534 0.310128 0.300106 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Br Br Cl C C 0.073923 0.098916 -0.009241 -0.256200 0.092602 0.00000 2.75026426e-01 -4.85006502e-01 7.94867834e-03 8.96937877e+01 -7.57080344e+00 6.23770445e+01 3.62828301e+00 1.39997718e+00 3.23886657e+01 -11.4179 -5.0117 -0.0027 -0.0026 -0.0024 3.7353 89.0397 143.2651 159.4391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 89.0362 143.2637 159.4388 231.7153 324.5492 532.0942 595.7324 681.1891 914.2513 1062.3028 1130.8237 1146.7435 1248.4488 1290.9294 1432.8814 3063.6755 3133.3703 3158.2493 8.4375 5.9498 13.6024 23.8594 3.5114 4.2610 8.0316 6.1968 1.4656 3.8100 1.1394 1.0684 1.1506 1.1814 1.0891 1.0575 1.0910 1.1077 0.0394 0.0719 0.2037 0.7548 0.2179 0.7108 1.6794 1.6941 0.7218 2.5332 0.8585 0.8278 1.0566 1.1600 1.3175 5.8481 6.3110 6.5095 2.4818 4.4972 1.6049 1.0959 11.9535 34.7574 132.5636 21.3334 27.8812 2.5977 3.0659 27.3178 23.2062 4.2535 11.2089 3.2863 0.2622 1.1354 35 35 17 6 6 1 1 1 -0.07 -0.04 -0.04 0.08 0.14 0.02 0.05 -0.30 -0.11 -0.09 0.05 0.13 -0.08 0.14 0.26 -0.18 -0.04 0.15 -0.32 0.40 0.21 0.11 0.15 0.58 -0.08 0.04 0.05 0.11 0.04 -0.01 -0.07 -0.15 0.11 -0.03 0.04 -0.18 0.05 -0.13 -0.33 0.06 0.17 -0.20 0.27 -0.38 -0.28 0.04 -0.06 -0.63 -0.07 0.22 -0.03 0.19 -0.19 0.01 -0.15 0.05 -0.08 -0.09 -0.23 0.11 -0.20 -0.06 0.23 -0.18 -0.37 0.13 -0.37 0.14 0.19 -0.26 -0.13 0.46 0.35 0.01 -0.01 -0.04 0.08 0.00 -0.54 -0.19 0.01 -0.04 0.01 0.09 -0.34 0.01 -0.07 0.17 0.06 0.06 -0.46 -0.06 -0.06 -0.38 -0.01 -0.09 0.00 0.00 0.01 0.00 -0.07 0.02 -0.02 -0.03 0.02 0.04 0.13 -0.24 -0.01 0.33 -0.05 0.10 0.09 -0.25 -0.05 0.72 -0.13 0.03 0.27 0.34 0.01 0.01 0.01 -0.02 0.07 0.03 0.02 0.01 0.01 0.04 -0.38 -0.30 -0.04 -0.12 0.02 -0.04 -0.30 -0.31 -0.03 0.41 -0.08 -0.13 -0.27 0.53 0.07 0.00 0.02 0.01 -0.01 0.00 0.13 0.02 0.01 -0.68 0.09 -0.16 -0.21 -0.04 0.00 -0.60 -0.04 -0.16 0.01 -0.12 0.01 0.02 0.09 -0.17 0.00 -0.01 0.01 0.00 0.00 0.00 -0.15 0.01 -0.07 -0.17 0.07 -0.14 0.53 -0.06 0.23 -0.36 -0.13 -0.10 0.47 0.00 0.22 0.39 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 0.09 0.05 0.03 -0.15 -0.08 0.15 0.34 0.01 -0.38 0.43 -0.18 0.28 -0.18 0.59 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.15 0.26 -0.21 -0.16 -0.19 0.24 0.06 0.44 -0.24 0.26 -0.26 0.27 -0.45 -0.27 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.06 0.06 -0.07 -0.01 -0.02 0.01 -0.21 -0.49 0.00 -0.63 -0.28 0.06 0.44 0.16 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.01 -0.01 0.03 0.92 -0.36 -0.06 0.06 -0.02 0.03 0.10 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.08 0.02 0.06 -0.01 -0.05 -0.10 -0.57 0.09 -0.13 0.14 -0.08 -0.69 -0.33 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.05 -0.03 0.08 0.05 0.03 0.23 0.46 -0.10 -0.68 -0.26 0.09 -0.37 -0.09 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.06 -0.06 0.03 0.00 -0.01 0.18 -0.68 0.11 0.00 -0.11 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.04 0.00 0.00 0.01 0.01 -0.13 -0.57 -0.29 0.74 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.08 0.01 -0.02 -0.03 -0.08 -0.09 -0.93 0.00 0.05 0.25 -0.07 0.18 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.05 0.07 -0.03 -0.03 -0.33 0.00 -0.15 -0.75 0.19 -0.50 -0.10 298.150 1.00000 1 2 3 4 5 6 7 8 35 35 17 6 6 1 1 1 78.91834 78.91834 34.96885 12.00000 12.00000 1.00783 1.00783 1.00783 219.82900 1158.78635 2071.31633 3166.63990 0.998 0.06322 -0.00186 -0.06323 0.99797 -0.0074 0.00139 0.00751 0.99997 asymmetric 1 0.07475 0.04182 0.02735 1.55744 0.87130 0.56992 121652.4 128.10 206.12 229.40 333.39 466.95 765.56 857.12 980.08 1315.40 1528.41 1627.00 1649.91 1796.24 1857.36 2061.59 4407.94 4508.22 4544.01 0.046335 0.052748 0.053692 0.012649 -564.578863 -564.572450 -564.571506 -564.612549 33.100 19.939 86.383 0.000 0.000 0.000 0.889 2.981 42.066 0.889 2.981 30.409 31.322 13.978 13.908 1 0.602 1.957 3.681 2 0.616 1.910 2.760 3 0.621 1.892 2.556 4 0.653 1.792 1.866 5 0.709 1.626 1.287 6 0.887 1.179 0.583 7 0.954 1.041 0.457 0.152083e-05 -5.817920 -13.396255 0.312345e+16 15.494635 35.677716 0.120289e-19 -19.919773 -45.866973 1 0.230962e+01 0.363540 0.837082 2 0.141805e+01 0.151691 0.349281 3 0.126820e+01 0.103188 0.237599 4 0.849362e+00 -0.070907 -0.163270 5 0.577628e+00 -0.238352 -0.548825 6 0.299979e+00 -0.522910 -1.204044 7 0.251749e+00 -0.599033 -1.379324 0.247048e+02 1.392782 3.206999 1 0.286312e+01 0.456839 1.051912 2 0.200362e+01 0.301814 0.694953 3 0.186321e+01 0.270261 0.622299 4 0.148560e+01 0.171903 0.395822 5 0.126397e+01 0.101738 0.234260 6 0.108308e+01 0.034662 0.079813 7 0.105980e+01 0.025224 0.058081 0.100000e+01 0.000000 0.000000 0.128110e+09 8.107583 18.668399 0.986894e+06 5.994271 13.802318 000034075 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6990 -1.2328 0.0202 1.4173 -61.0372 -54.3785 -53.8741 -1.7713 -0.1636 -0.2883 -4.6073 2.0514 2.5559 -1.7713 -0.1636 -0.2883 60.5759 40.6097 0.6385 16.0816 18.4216 1.6629 14.1875 10.8328 3.3149 -0.3626 -932.6017 -525.4876 -93.1415 -80.4207 12.0283 -80.3730 6.1750 -1.3782 2.1611 -263.5460 -180.8053 -110.9869 1.8146 -1.8299 -20.6725 (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 -564.6251978 5.432E-9 4.237E-4 0.046335 0.0527476 C01 [X(C2H3Br2Cl1)] 0.111483 -0.5455163 -0.0302908 -0.6746927 0.3098635 0.0127573 0.2384992 -0.3074403 0.0095212 -0.014322 0.061289 -0.0632895 -0.085201 0.0368126 0.0247052 0.0555255 -0.6706585 -0.0577693 0.0400515 -0.144989 -0.0681009 -0.6667176 0.0130985 -0.0306037 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