Gaussian 09 GINC-KIMIK2073 CBGUSER 000147646 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 103.4839 0 1 AuxInfo=1/0/N:5,6,4,1,2,3/E:(1,2)(5,6)/CRV:1.3,2.3,5.1,6.1/rA:9ClO1O1CC3C3HHH/rB:;;s1;s2s4;s3s4;s4;s5;s6;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1328.inp" -scrdir="/scratch/" chk=000147646.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000147646 1 2 3 4 5 6 7 8 9 35 16 16 12 12 12 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 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 4 5 6 4 5 6 5 6 7 8 9 1.7765 1.2266 1.2266 1.5046 1.5046 1.0937 1.1046 1.1049 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 1 1 1 5 5 6 2 2 4 3 3 4 4 4 4 4 4 4 5 5 5 6 6 6 5 6 7 6 7 7 4 8 8 4 9 9 106.8296 106.816 108.4563 117.6833 108.373 108.3741 124.929 119.7258 115.3074 124.9577 119.7107 115.2944 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 1 1 6 6 7 7 1 1 5 5 7 7 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 2 8 2 8 2 8 3 9 3 9 3 9 -123.3312 58.9213 -3.3307 178.9218 119.9908 -57.7567 123.3313 -58.9029 3.3237 -178.9105 -119.9973 57.7685 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 42 100 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= 1081 NPrTT= 5387 LenC2= 1040 LenP2D= 3901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 5.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00706 0.03634 0.04533 0.05059 0.07018 0.11277 0.15007 0.16023 0.16628 0.17621 0.18764 0.22034 0.26067 0.31956 0.33162 0.33174 0.34281 0.35235 0.92499 0.93857 RFO step: Lambda=-1.96030118D-06. 1 2 3 0.00434275 0.00001195 0.00000000 0.00001023 0.00000408 0.00000408 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.57460 2.35725 2.35716 2.90529 2.90612 2.07707 2.10879 2.10874 1.86384 1.86145 1.89496 1.95551 1.94077 1.94280 2.13694 2.14714 1.99905 2.13787 2.14734 1.99794 2.38236 -0.76936 -1.86873 1.26274 0.31788 -2.83383 -2.38113 0.76929 1.86851 -1.26425 -0.31699 2.83344 0.00005 0.00001 -0.00004 0.00002 -0.00010 0.00008 -0.00009 -0.00007 -0.00021 0.00004 -0.00002 0.00048 -0.00004 -0.00026 -0.00003 -0.00021 0.00023 -0.00011 -0.00020 0.00031 -0.00013 -0.00010 0.00005 0.00007 0.00004 0.00007 0.00005 0.00007 0.00003 0.00004 -0.00009 -0.00008 0.00184 -0.00007 -0.00017 -0.00062 -0.00046 0.00010 -0.00012 -0.00009 -0.00072 -0.00094 -0.00151 0.00250 0.00039 0.00006 0.00062 -0.00155 0.00097 0.00080 -0.00144 0.00063 -0.01275 -0.01013 -0.01297 -0.01035 -0.01070 -0.00808 0.01169 0.01147 0.01178 0.01156 0.00933 0.00911 0.00004 0.00014 0.00012 0.00001 -0.00042 0.00019 -0.00018 -0.00012 -0.00085 0.00061 -0.00086 0.00220 0.00014 -0.00130 -0.00047 -0.00029 0.00075 -0.00099 -0.00039 0.00138 0.00595 0.00499 0.00736 0.00640 0.00743 0.00647 -0.00512 -0.00524 -0.00564 -0.00576 -0.00651 -0.00662 0.00187 0.00007 -0.00005 -0.00061 -0.00089 0.00029 -0.00029 -0.00021 -0.00158 -0.00033 -0.00238 0.00469 0.00052 -0.00125 0.00014 -0.00184 0.00172 -0.00019 -0.00182 0.00201 -0.00680 -0.00513 -0.00562 -0.00395 -0.00327 -0.00161 0.00656 0.00623 0.00614 0.00581 0.00282 0.00249 3.57647 2.35732 2.35711 2.90468 2.90523 2.07736 2.10850 2.10854 1.86227 1.86112 1.89259 1.96020 1.94129 1.94155 2.13708 2.14531 2.00077 2.13768 2.14552 1.99995 2.37556 -0.77449 -1.87435 1.25879 0.31461 -2.83544 -2.37457 0.77552 1.87465 -1.25844 -0.31417 2.83593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000481 0.000147 0.009929 0.004343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.115130e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 4 4 4 5 6 4 5 6 5 6 7 8 9 1.8916 1.2474 1.2474 1.5374 1.5379 1.0991 1.1159 1.1159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 1 5 5 6 2 2 4 3 3 4 4 4 4 4 4 4 5 5 5 6 6 6 5 6 7 6 7 7 4 8 8 4 9 9 106.7904 106.6532 108.5734 112.0422 111.1978 111.314 122.4376 123.0223 114.5374 122.4909 123.0338 114.4733 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 1 1 6 6 7 7 1 1 5 5 7 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 2 8 2 8 2 8 3 9 3 9 3 136.499 -44.0808 -107.0706 72.3496 18.2132 -162.3666 -136.429 44.0771 107.0578 -72.4361 -18.162 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 103.4839 AuxInfo=1/0/N:5,6,4,1,2,3/E:(1,2)(5,6)/CRV:1.3,2.3,5.1,6.1/rA:9ClO1O1CC3C3HHH/rB:;;s1;s2s4;s3s4;s4;s5;s6;/rC:;;;;;;;;; 0.000000 3.631462 0.000000 3.631450 2.738800 0.000000 1.776542 2.425247 2.425591 0.000000 2.639630 1.226639 2.925564 1.504582 0.000000 2.639433 2.925013 1.226629 1.504625 2.575100 0.000000 2.362760 3.105368 3.105682 1.093735 2.120713 2.120765 0.000000 2.888143 2.017070 4.020687 2.214699 1.104626 3.548667 2.521529 0.000000 2.887620 4.020344 2.017100 2.214761 3.548763 1.104852 2.521591 4.416500 0.000000 4.1045523 2.4006837 1.6483430 -9.99485 -9.21832 -7.04436 -7.03014 -7.02939 -1.00929 -0.99641 -0.85183 -0.69880 -0.61552 -0.52207 -0.49551 -0.45431 -0.43822 -0.40106 -0.38528 -0.37484 -0.35982 -0.30541 -0.30297 -0.24830 -0.21260 -0.11474 -0.10301 -0.00396 0.08777 0.09203 0.10445 0.13809 0.16461 0.21967 0.22647 0.27380 0.28439 0.29701 0.33023 0.33351 0.35477 0.43714 0.45146 0.51770 0.52274 0.58100 0.60358 0.64662 0.65371 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-0.01149 0.01419 0.00451 0.00000 -0.00031 0.00110 0.00163 0.00264 0.00122 -0.00008 0.00019 -0.00091 -0.00077 -0.01647 -0.02389 -0.00045 0.00041 0.02383 -0.05287 -0.03182 -0.00869 0.07784 -0.08888 0.07482 0.00520 0.00504 -0.02682 -0.09927 0.17379 -0.24499 0.00044 -0.02205 -0.05433 0.73284 0.59628 0.35185 0.82897 0.15872 -1.24956 -0.83079 -0.79228 0.22599 0.79745 -0.31096 -0.51894 0.33893 -2.60937 -0.80835 0.13559 0.84690 0.27265 -0.04417 0.26538 -0.42441 0.66971 -0.73830 -0.16388 0.16892 -1.55434 0.49820 -1.38039 0.10906 1.34090 -2.64608 -1.17470 1.36919 -0.73332 0.07790 0.09577 -0.00583 0.00269 -0.14109 0.08024 0.00989 0.10460 -0.04983 0.00202 1 Cl 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 70 71 72 73 74 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 0.74384 1.22402 0.97409 1.01189 1.08919 0.92437 1.78807 1.80273 1.79725 0.22846 0.22732 0.22746 0.73759 0.92304 0.85752 0.63131 0.95781 0.79693 1.13257 0.85909 0.98740 0.84913 1.06493 1.37440 0.92142 0.20108 0.42403 0.30203 1.13257 0.85909 0.98740 0.84911 1.06496 1.37433 0.92147 0.20109 0.42399 0.30203 1.17429 0.81390 0.73703 0.73538 0.80071 0.93115 0.92650 0.07757 0.07277 0.20882 1.17461 0.81404 0.79991 0.43320 0.85247 0.94998 0.69516 0.05617 0.11444 0.13516 1.17461 0.81404 0.79988 0.43328 0.85247 0.94988 0.69516 0.05622 0.11441 0.13516 0.50623 0.18847 0.51384 0.28705 0.51376 0.28726 -3.3175 -0.0020 -2.6890 4.2704 -48.5471 -40.1242 -38.5439 -0.0002 -0.7128 0.0006 -6.1421 2.2809 3.8612 -0.0002 -0.7128 0.0006 43.4497 -0.0143 -7.2733 5.9632 -0.0001 -3.1325 14.5890 -0.0015 -6.1137 -0.0003 -496.7945 -292.4779 -71.0240 0.0017 4.6649 -0.0002 0.0028 16.7796 0.0032 -145.7887 -90.4479 -62.6335 0.0027 2.8456 0.0013 0 0 0 0 0 0 0 0 0 103.4839 AuxInfo=1/0/N:5,6,4,1,2,3/E:(1,2)(5,6)/CRV:1.3,2.3,5.1,6.1/rA:9ClO1O1CC3C3HHH/rB:;;s1;s2s4;s3s4;s4;s5;s6;/rC:;;;;;;;;; 0.000000 3.838272 0.000000 3.836210 4.005806 0.000000 1.891597 2.444783 2.445757 0.000000 2.760788 1.247402 3.431147 1.537414 0.000000 2.758701 3.430730 1.247358 1.537852 2.550143 0.000000 2.471990 2.624757 2.628060 1.099141 2.189475 2.191321 0.000000 2.856120 2.078098 4.029097 2.243634 1.115924 2.971683 3.132929 0.000000 2.852035 4.029121 2.078148 2.243225 2.971571 1.115898 3.133737 2.974465 0.000000 2.7634599 2.4923920 1.3902919 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= 74 74 74 74 74 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 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 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 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 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 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 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 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= 1081 NPrTT= 5387 LenC2= 1036 LenP2D= 3858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 6.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -725.997235978359 -725.385906098359 0.611329880000 -725.773477581579 -0.387571483220 -726.147893219976 -0.374415638398 -726.155401844947 -0.007508624971 -726.157223236804 -0.001821391856 -726.157404194799 -0.000180957996 -726.157406281281 -0.000002086482 -726.157517160421 -0.000110879140 -726.157516893289 0.000000267132 -726.157517213152 -0.000000319863 -726.157517261091 -0.000000047939 -726.157517262010 -0.000000000919 -726.157517262517 -0.000000000507 -726.157517262534 -0.000000000017 -726.157517262538 -0.000000000004 -726.157517263 16 7.242147751964e+02 -2.260838701026e+03 5.388277782096e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4781916. IVT= 35884 IEndB= 35884 NGot= 402653184 MDV= 398765601 LenX= 398765601 LenY= 398759684 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30521472e+00 -7.76512593e-04 -1.05792663e+00 1 2 3 4 5 6 7 8 9 17 8 8 6 6 6 1 1 1 -0.045249397 -0.000001086 0.021806880 0.029357105 -0.005771063 0.012528914 0.029348815 0.005727662 0.012520140 0.021879869 0.000001331 -0.017885759 -0.003910480 -0.008558769 -0.008357838 -0.003995936 0.008716858 -0.008383403 -0.004692510 0.000003699 -0.008277141 -0.011397134 -0.004824767 -0.001982030 -0.011340333 0.004706135 -0.001969763 0.045249397 0.015089366 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -726.174265968045 -726.176313847028 -0.002047878983 -726.176236591276 0.000077255752 -726.176350475553 -0.000113884277 -726.176361125583 -0.000010650030 -726.176363077373 -0.000001951790 -726.176384469016 -0.000021391643 -726.176384502034 -0.000000033018 -726.176384385643 0.000000116391 -726.176384530962 -0.000000145318 -726.176384531248 -0.000000000286 -726.176384531380 -0.000000000132 -726.176384531389 -0.000000000009 -726.176384531394 -0.000000000004 -726.176384531394 -0.000000000001 -726.176384531 15 7.237451196543e+02 -2.233938651872e+03 5.255395594672e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4781916. IVT= 35884 IEndB= 35884 NGot= 402653184 MDV= 398765601 LenX= 398765601 LenY= 398759684 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 O O O O 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 V V V V -100.734647 -18.814756 -18.814745 -10.035909 -10.035870 -10.005314 -9.212917 -7.039181 -7.024882 -7.024661 -1.009482 -1.005024 -0.821252 -0.704385 -0.597995 -0.561668 -0.471630 -0.454251 -0.437126 -0.411167 -0.392894 -0.375008 -0.373844 -0.303807 -0.298339 -0.261128 -0.241770 -0.149433 -0.099207 -0.051989 0.066093 0.083422 0.096770 0.143479 0.170621 0.191452 0.221194 0.251243 0.274753 0.286348 0.303245 0.324313 0.381903 0.389546 0.414125 0.467282 0.501841 0.566504 0.598268 0.647116 0.666022 0.675216 0.678718 0.740866 0.773517 0.823217 0.834805 0.868042 0.906940 1.037243 1.049807 1.144090 1.529208 1.642519 5.859825 5.869449 5.878322 8.593989 22.308505 22.436029 22.523825 41.431788 41.472947 217.463542 137.017158 29.117081 29.117275 15.955800 15.957523 15.955539 21.398803 20.479678 20.498142 20.498500 2.662381 2.725266 2.377861 2.436219 1.761142 1.282159 1.311566 1.668354 2.096937 2.338293 1.780485 1.959083 2.090343 2.396005 2.374237 2.287566 2.329165 2.237105 2.215812 2.447569 1.435402 1.204141 1.273236 1.433481 1.673503 1.677628 2.028519 1.436323 1.201895 1.418698 1.485449 1.884208 1.920201 1.985680 2.128423 3.413504 3.362795 3.155792 2.818936 2.814580 2.436828 2.693169 3.142941 3.006329 2.529064 2.655200 2.841415 3.220341 2.932303 3.173144 2.640322 2.622438 4.946964 5.039580 16.517856 16.516284 16.564629 34.747173 57.410498 57.398399 57.382140 105.850520 105.843804 561.684806 7.237451196543D+02 PT339.700S 2017-07-23T19:43:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl O O C C C H H H 0.057114 -0.116090 -0.116046 -0.478113 -0.025137 -0.025124 0.305293 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0.02290 0.02000 0.02138 -0.04272 0.12983 0.14381 0.13565 -0.07028 -0.03392 0.05294 0.08645 0.01121 -0.03411 -0.03568 -0.00652 -0.11022 0.10885 0.01319 0.01601 0.00994 0.11006 0.08200 0.00861 -0.10768 -0.01099 -0.04879 0.03948 -0.01763 -0.08618 -0.00467 0.10258 -0.11107 -0.05384 0.09962 -0.17867 0.05150 0.08121 -0.02501 -0.02120 -0.04430 0.01575 -0.02987 0.07877 -0.00470 0.26222 -0.31232 0.16729 0.40395 -0.12019 0.60173 -0.98995 0.58978 0.21897 -0.30602 0.01098 0.00377 0.02731 0.03132 0.03528 0.01085 0.00564 0.01239 0.01551 0.00560 0.00004 0.00114 0.00007 0.00208 0.00162 0.00116 0.00127 0.00019 -0.00106 0.00047 -0.01129 -0.01900 0.00312 0.00069 0.02829 0.04519 0.05670 -0.05055 0.03907 0.06877 0.09107 0.01707 -0.04596 -0.09343 0.03667 -0.21140 0.21910 0.00214 -0.00791 0.00214 0.71664 0.63138 -0.27407 -0.80900 -0.14842 0.62570 -0.24290 0.15110 -1.67809 0.36177 1.72848 -0.52812 -0.84236 -0.67553 -1.24827 0.60419 0.44723 0.03470 -0.11159 0.03212 -0.27933 -1.02539 0.11903 0.62284 0.90737 0.29779 -0.95586 -1.20285 -0.01221 -1.20563 2.33054 -1.46403 -0.95446 1.07479 -0.04610 0.09710 -0.03300 -0.08684 -0.12389 -0.06203 -0.01167 -0.07850 -0.08284 -0.01759 1 Cl 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 70 71 72 73 74 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 0.74386 1.22400 0.97436 1.01213 1.08939 0.92813 1.78071 1.80287 1.80311 0.22956 0.22742 0.22752 0.63723 0.92329 0.92553 0.53713 0.96613 0.96796 1.13262 0.85906 0.98916 0.85491 1.00050 1.12374 1.21962 0.26234 0.32427 0.37280 1.13262 0.85906 0.98918 0.85485 1.00060 1.12410 1.21917 0.26231 0.32420 0.37274 1.17453 0.81386 0.74205 0.75352 0.68855 0.90711 0.96769 0.07613 0.09269 0.25260 1.17470 0.81404 0.80483 0.43911 0.76781 0.80740 0.88400 0.10259 0.07336 0.12426 1.17470 0.81404 0.80481 0.43931 0.76792 0.80755 0.88358 0.10291 0.07333 0.12399 0.50131 0.17634 0.50470 0.29091 0.50469 0.29093 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl O O C C C H H H -0.000322 -0.139019 -0.138818 -0.468725 0.007888 0.007872 0.322352 0.204394 0.204377 0.00000 -7.41608879e-01 -9.99207199e-04 6.00938941e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8850 -0.0025 1.5274 2.4262 -46.7934 -49.0445 -39.1412 0.0016 0.6219 0.0014 -1.8004 -4.0515 5.8518 0.0016 0.6219 0.0014 62.5024 -0.0705 51.7367 5.6526 -0.0034 22.4231 20.2871 -0.0258 25.6777 -0.0043 -495.5616 -468.8503 -116.2323 0.1525 -44.6669 0.1762 0.0301 -45.6636 0.0392 -170.9330 -110.4691 -91.5104 0.0089 -9.2024 0.0596 0 -726.1763845 1.536E-9 1.728E-4 -1.3385278,-3.0121587,4.3506865,0.0012036,0.4623881,0.0010605 C01 [X(C3H3Cl1O2)] -0.7416089 -0.0009992 0.6009389 @ -0.000054485 -0.000075316 -0.000048585 -0.000007634 -0.000062694 0.000038045 -0.000031285 -0.000004427 0.000040693 0.000447691 0.000062368 0.000396795 -0.000342819 0.000101169 -0.000037233 -0.000294031 -0.000141067 -0.000207247 -0.000060370 0.000109652 -0.000101626 0.000155100 -0.000164080 -0.000060691 0.000187834 0.000174397 -0.000020150 103.4839 AuxInfo=1/0/N:5,6,4,1,2,3/E:(1,2)(5,6)/CRV:1.3,2.3,5.1,6.1/rA:9ClO1O1CC3C3HHH/rB:;;s1;s2s4;s3s4;s4;s5;s6;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000147646 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C3H3ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 103.4839 0 1 AuxInfo=1/0/N:5,6,4,1,2,3/E:(1,2)(5,6)/CRV:1.3,2.3,5.1,6.1/rA:9ClO1O1CC3C3HHH/rB:;;s1;s2s4;s3s4;s4;s5;s6;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2035.inp" -scrdir="/scratch/" chk=000147646-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 000147646 1 2 3 4 5 6 7 8 9 35 16 16 12 12 12 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 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| 0.000465 0.000162 0.012475 0.006138 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.617563e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 258.4775644363 74 168 74 27 27 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 0 103.4839 AuxInfo=1/0/N:5,6,4,1,2,3/E:(1,2)(5,6)/CRV:1.3,2.3,5.1,6.1/rA:9ClO1O1CC3C3HHH/rB:;;s1;s2s4;s3s4;s4;s5;s6;/rC:;;;;;;;;; 0.000000 3.838273 0.000000 3.836210 4.005806 0.000000 1.891597 2.444783 2.445756 0.000000 2.760788 1.247402 3.431147 1.537414 0.000000 2.758701 3.430730 1.247358 1.537851 2.550144 0.000000 2.471990 2.624758 2.628059 1.099141 2.189475 2.191321 0.000000 2.856120 2.078098 4.029097 2.243634 1.115924 2.971684 3.132929 0.000000 2.852035 4.029122 2.078148 2.243225 2.971572 1.115898 3.133738 2.974465 0.000000 C3H3ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 103.4839 AuxInfo=1/0/N:5,6,4,1,2,3/E:(1,2)(5,6)/CRV:1.3,2.3,5.1,6.1/rA:9ClO1O1CC3C3HHH/rB:;;s1;s2s4;s3s4;s4;s5;s6;/rC:;;;;;;;;; 2.7634597 2.4923913 1.3902917 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= 1081 NPrTT= 5387 LenC2= 1036 LenP2D= 3858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 6.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -726.033420979134 -725.681103688748 0.352317290386 -725.916581401300 -0.235477712552 -726.173530582377 -0.256949181076 -726.174903022153 -0.001372439777 -726.176201183665 -0.001298161512 -726.176361626772 -0.000160443107 -726.176382509344 -0.000020882572 -726.176386059498 -0.000003550154 -726.176397171166 -0.000011111668 -726.176397217771 -0.000000046604 -726.176397174814 0.000000042957 -726.176397222202 -0.000000047388 -726.176397222311 -0.000000000109 -726.176397222327 -0.000000000016 -726.176397222326 0.000000000001 -726.176397222322 0.000000000004 -726.176397222 17 7.237451608449e+02 -2.233938796184e+03 5.255396736808e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4782036. IVT= 36004 IEndB= 36004 NGot= 402653184 MDV= 398765481 LenX= 398765481 LenY= 398759564 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= 2775 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= 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= 402653016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4747280. 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= 2775 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= 4.23D-15 3.33D-09 XBig12= 1.04D+02 5.72D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.23D-15 3.33D-09 XBig12= 4.94D+01 1.71D+00. 27 vectors produced by pass 2 Test12= 4.23D-15 3.33D-09 XBig12= 2.89D-01 1.26D-01. 27 vectors produced by pass 3 Test12= 4.23D-15 3.33D-09 XBig12= 7.88D-04 6.15D-03. 23 vectors produced by pass 4 Test12= 4.23D-15 3.33D-09 XBig12= 2.36D-07 9.44D-05. 4 vectors produced by pass 5 Test12= 4.23D-15 3.33D-09 XBig12= 7.27D-12 5.73D-07. 2 vectors produced by pass 6 Test12= 4.23D-15 3.33D-09 XBig12= 1.29D-15 9.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 137 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.954 0.027 51.158 -5.854 -0.053 32.716 117.320 0.180 94.590 -22.285 -0.206 53.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT85.400S 2017-07-23T19:44:16.000+02:00 -100.73464 -18.81475 -18.81474 -10.03591 -10.03587 -10.00531 -9.21291 -7.03917 -7.02487 -7.02465 -1.00948 -1.00502 -0.82125 -0.70438 -0.59799 -0.56167 -0.47163 -0.45425 -0.43713 -0.41117 -0.39289 -0.37501 -0.37384 -0.30380 -0.29834 -0.26113 -0.24177 -0.14943 -0.09921 -0.05199 0.06610 0.08343 0.09677 0.14348 0.17063 0.19145 0.22120 0.25124 0.27477 0.28635 0.30324 0.32432 0.38192 0.38955 0.41412 0.46729 0.50184 0.56652 0.59827 0.64712 0.66603 0.67522 0.67871 0.74086 0.77353 0.82323 0.83481 0.86804 0.90694 1.03724 1.04981 1.14410 1.52921 1.64252 5.85981 5.86945 5.87833 8.59400 22.30851 22.43603 22.52383 41.43179 41.47295 217.46355 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl O O C C C H H H -0.000330 -0.139023 -0.138817 -0.468749 0.007900 0.007878 0.322365 0.204397 0.204379 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl O O C C C -0.000330 -0.139023 -0.138817 -0.146384 0.212297 0.212257 0.00000 -6.90005745e-01 -8.16324975e-03 6.59478939e-01 5.59543762e+01 2.74319636e-02 5.11577311e+01 -5.85357778e+00 -5.33076130e-02 3.27163032e+01 -0.0020 -0.0013 0.0018 4.1256 9.9539 13.9688 49.4513 84.7025 249.8307 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 49.4479 84.6981 249.8299 260.1659 283.0912 403.6824 493.6821 710.4985 866.2546 961.4557 1029.1118 1049.5039 1184.9086 1213.3529 1362.9923 1383.0790 1611.4569 1654.8011 2932.1578 2941.7287 3126.7073 8.9543 4.4926 3.4387 3.9808 2.6494 14.7560 4.7399 5.2298 2.1413 2.4874 2.9030 3.2493 1.1552 1.2479 1.1434 1.1725 8.5626 8.6482 1.0878 1.0886 1.0882 0.0129 0.0190 0.1265 0.1588 0.1251 1.4168 0.6806 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1.978 4.839 2 0.601 1.960 3.779 3 0.663 1.763 1.732 4 0.668 1.746 1.661 5 0.682 1.705 1.515 6 0.769 1.462 0.949 7 0.849 1.264 0.674 0.638338e-10 -10.194950 -23.474739 0.630624e+15 14.799771 34.077731 0.530719e-23 -23.275135 -53.592979 1 0.418084e+01 0.621264 1.430513 2 0.242968e+01 0.385550 0.887761 3 0.781282e+00 -0.107192 -0.246820 4 0.746508e+00 -0.126966 -0.292349 5 0.678039e+00 -0.168745 -0.388550 6 0.440333e+00 -0.356219 -0.820224 7 0.334775e+00 -0.475247 -1.094297 0.524306e+02 1.719585 3.959491 1 0.471064e+01 0.673080 1.549823 2 0.298060e+01 0.474303 1.092124 3 0.142758e+01 0.154600 0.355979 4 0.139848e+01 0.145658 0.335389 5 0.134246e+01 0.127901 0.294503 6 0.116625e+01 0.066793 0.153796 7 0.110173e+01 0.042074 0.096878 0.100000e+01 0.000000 0.000000 0.428849e+08 7.632304 17.574030 0.280467e+06 5.447881 12.544210 000147646 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7538 -0.0207 1.6762 2.4261 -48.5172 -49.0444 -37.9428 0.0068 1.4265 0.0147 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