Gaussian 09 GINC-KIMIK2154 CBGUSER 000123176 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.94759999999997 0 1 AuxInfo=1/0/N:5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:8ClClO1O1C3C3C3C3/rB:;;;s1;s2s5;s3s5;s4s6s7;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24930.inp" -scrdir="/scratch/" chk=000123176.chk nprocshared=12 mem=21GB #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 000123176 1 2 3 4 5 6 7 8 35 35 16 16 12 12 12 12 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 3 3 0 0 0 0 0 0 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 5 5 6 7 5 6 7 8 6 7 8 8 1.751 1.7514 1.2029 1.2028 1.3578 1.4612 1.4613 1.4766 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 6 2 2 5 3 3 5 4 4 6 5 5 5 6 6 6 7 7 7 8 8 8 6 7 7 5 8 8 5 8 8 6 7 7 134.9092 132.7619 92.3289 134.9011 132.7682 92.3307 141.3113 131.0141 87.6745 141.2595 131.0745 87.6659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 1 1 7 7 1 1 6 6 2 2 5 5 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 2 8 2 8 3 8 3 8 4 7 4 7 4 6 4 6 0.0647 179.9942 -179.91 0.0196 0.0871 -179.9949 -179.9374 -0.0194 -0.1829 179.9126 179.885 -0.0194 0.0294 179.9501 -179.9026 0.018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 46 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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= 1596 NPrTT= 7916 LenC2= 1445 LenP2D= 5121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 1.77D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01155 0.01209 0.01613 0.01782 0.02128 0.13187 0.25000 0.25000 0.25000 0.25948 0.30119 0.30370 0.30879 0.33584 0.37152 0.50143 1.01580 1.03399 RFO step: Lambda=-1.41211238D-05 EMin= 1.15470188D-02 1 2 3 0.00268537 0.00000370 0.00000000 0.00000357 0.00000124 0.00000124 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 D13 D14 D15 D16 3.30423 3.30421 2.33599 2.33598 2.63011 2.87582 2.87587 2.99392 2.32338 2.32570 1.63411 2.32336 2.32575 1.63408 2.38058 2.39510 1.50751 2.38058 2.39510 1.50750 0.00000 -3.14145 3.14135 -0.00010 -0.00019 3.14145 -3.14154 0.00009 0.00010 -3.14136 3.14155 0.00009 0.00010 3.14155 -3.14154 -0.00008 0.00012 0.00012 -0.00172 -0.00172 -0.00107 -0.00074 -0.00074 0.00054 0.00032 -0.00062 0.00029 0.00033 -0.00062 0.00030 -0.00004 0.00033 -0.00030 -0.00004 0.00033 -0.00030 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00026 -0.00051 -0.00051 -0.00166 0.00017 0.00016 0.00374 -0.00049 -0.00045 0.00094 -0.00047 -0.00046 0.00094 -0.00289 0.00384 -0.00094 -0.00288 0.00381 -0.00093 -0.00007 -0.00004 -0.00008 -0.00005 0.00026 0.00004 0.00026 0.00005 -0.00015 0.00008 -0.00018 0.00005 -0.00004 -0.00026 0.00018 -0.00004 0.00058 0.00060 -0.00143 -0.00144 -0.00134 -0.00197 -0.00199 0.00080 0.00191 -0.00232 0.00041 0.00192 -0.00234 0.00043 0.00091 -0.00049 -0.00042 0.00089 -0.00047 -0.00042 -0.00003 -0.00002 0.00038 0.00039 0.00009 0.00004 -0.00032 -0.00038 0.00031 -0.00037 0.00030 -0.00038 -0.00040 0.00029 -0.00035 0.00035 0.00033 0.00034 -0.00195 -0.00194 -0.00300 -0.00180 -0.00183 0.00455 0.00142 -0.00277 0.00135 0.00144 -0.00281 0.00136 -0.00199 0.00335 -0.00136 -0.00198 0.00334 -0.00135 -0.00010 -0.00006 0.00030 0.00035 0.00035 0.00008 -0.00006 -0.00033 0.00017 -0.00029 0.00013 -0.00033 -0.00044 0.00003 -0.00016 0.00030 3.30457 3.30455 2.33404 2.33404 2.62711 2.87402 2.87404 2.99847 2.32481 2.32293 1.63545 2.32480 2.32294 1.63544 2.37859 2.39844 1.50615 2.37860 2.39844 1.50614 -0.00011 -3.14152 -3.14153 0.00025 0.00016 3.14153 3.14158 -0.00024 0.00027 3.14154 -3.14151 -0.00024 -0.00034 3.14158 3.14148 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001720 0.000528 0.007094 0.002685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.169091e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 4 5 5 6 7 5 6 7 8 6 7 8 8 1.7485 1.7485 1.2362 1.2361 1.3918 1.5218 1.5218 1.5843 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0017|-DE/DX = -0.0017|-DE/DX = -0.0011|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0005 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 6 2 2 5 3 3 5 4 4 6 5 5 5 6 6 6 7 7 7 8 8 8 6 7 7 5 8 8 5 8 8 6 7 7 133.1201 133.2526 93.6273 133.1188 133.2555 93.6257 136.3972 137.229 86.3737 136.3974 137.2294 86.3732 -DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 1 1 7 7 1 1 6 6 2 2 5 5 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 2 8 2 8 3 8 3 8 4 7 4 7 4 6 4 -0.0002 -179.992 -180.0138 -0.0055 -0.0106 179.9918 180.0029 0.0053 0.0057 180.0136 -180.0025 0.0053 0.0055 179.9975 180.0031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 150.94759999999997 AuxInfo=1/0/N:5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:8ClClO1O1C3C3C3C3/rB:;;;s1;s2s5;s3s5;s4s6s7;/rC:;;;;;;;; 0.000000 3.830302 0.000000 3.628421 4.987266 0.000000 4.986851 3.628079 3.056302 0.000000 1.751009 2.875499 2.515144 3.236470 0.000000 2.875177 1.751438 3.236463 2.514714 1.357800 0.000000 2.945378 3.786021 1.202927 2.441505 1.461164 2.034665 0.000000 3.785688 2.945928 2.441041 1.202798 2.034762 1.461253 1.476600 0.000000 1.5123548 1.4221380 0.7329299 -10.03596 -10.03274 -10.03259 -9.25328 -9.25322 -7.07934 -7.07929 -7.06586 -7.06581 -7.06389 -7.06385 -1.03922 -1.01787 -0.91987 -0.84706 -0.83246 -0.61542 -0.60106 -0.50449 -0.47907 -0.47665 -0.46671 -0.41330 -0.41027 -0.38078 -0.38006 -0.35139 -0.33331 -0.33194 -0.29444 -0.28847 -0.23002 -0.14578 -0.12616 -0.06813 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0.28893 -0.30045 -0.07049 0.00669 -0.05724 -0.25095 -0.13752 0.02859 0.06188 -0.06326 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00062 -0.00117 0.00000 0.00000 -0.00004 0.00006 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00074 0.06212 0.00015 -0.00004 0.00016 0.09641 0.06107 -0.07181 -0.00011 -0.00002 0.00016 -0.00107 0.00004 0.06773 0.24369 0.00046 0.00015 0.54344 0.00098 0.00083 -0.00029 0.00170 -0.37081 -0.00058 0.00164 -0.00448 0.84999 -1.01002 -0.00605 0.00160 -0.00200 -0.00640 1.89300 -0.00087 -0.00015 -0.00263 -0.00079 -0.00150 -0.02256 0.00021 -0.00095 0.29886 0.00294 -0.01197 -0.64920 0.00098 0.00253 -2.06701 -0.00612 0.00171 -0.00316 0.00563 -0.00315 -0.00252 -0.00110 0.00303 0.04104 0.00006 0.11629 -0.00014 0.00000 0.00002 -0.00059 0.00068 0.00000 0.00011 0.00013 0.00012 -0.00015 0.00033 -0.00012 0.00014 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74386 1.22397 0.97537 1.00869 1.10832 0.90518 1.79306 1.79251 1.80120 0.22743 0.22736 0.22722 0.80736 0.80159 0.90552 0.72351 0.71086 0.91419 0.74386 1.22397 0.97537 1.00870 1.10832 0.90523 1.79302 1.79254 1.80120 0.22744 0.22736 0.22722 0.80680 0.80200 0.90551 0.72303 0.71166 0.91428 1.13252 0.85911 0.98772 0.82511 1.18633 1.24504 0.95096 0.26911 0.30840 0.31726 1.13252 0.85911 0.98772 0.82504 1.18712 1.24433 0.95099 0.26964 0.30778 0.31722 1.17457 0.81375 0.77024 0.61830 0.87704 0.88890 0.77970 0.04689 -0.06899 0.22378 1.17457 0.81375 0.77026 0.61865 0.87675 0.88899 0.77953 0.04661 -0.06868 0.22372 1.17450 0.81384 0.80341 0.23133 0.89525 0.92631 0.72495 0.05127 0.12070 0.15532 1.17450 0.81384 0.80343 0.23123 0.89522 0.92639 0.72493 0.05162 0.12058 0.15530 3.7854 -0.0047 -0.0016 3.7855 -63.3555 -61.5020 -55.2201 -0.0013 0.0007 -0.0050 -3.3297 -1.4761 4.8058 -0.0013 0.0007 -0.0050 -57.4413 0.0071 0.0022 -6.8687 0.0349 -0.0041 -28.1848 0.0208 -0.0063 0.0039 -855.0310 -811.9287 -54.2487 -0.0149 -0.0007 -0.0317 0.0266 0.0065 0.0563 -273.2852 -147.2681 -142.6355 -0.0087 -0.0013 -0.0088 0 0 0 0 0 0 0 0 150.94759999999997 AuxInfo=1/0/N:5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:8ClClO1O1C3C3C3C3/rB:;;;s1;s2s5;s3s5;s4s6s7;/rC:;;;;;;;; 0.000000 3.782097 0.000000 3.639514 5.109044 0.000000 5.109048 3.639592 3.399174 0.000000 1.748525 2.884642 2.562909 3.361473 0.000000 2.884666 1.748514 3.361482 2.562935 1.391796 0.000000 3.003317 3.874542 1.236152 2.629342 1.521819 2.126273 0.000000 3.874547 3.003364 2.629341 1.236150 2.126266 1.521847 1.584316 0.000000 1.4701035 1.3688847 0.7088449 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= 92 92 92 92 92 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= 1596 NPrTT= 7916 LenC2= 1436 LenP2D= 5079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.11D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 92 92 92 92 92 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -1222.13740008258 -1220.80251105690 1.334889025686 -1221.74414498479 -0.941633927890 -1222.34501830216 -0.600873317371 -1222.35253503229 -0.007516730134 -1222.36397579398 -0.011440761689 -1222.36436465054 -0.000388856566 -1222.36438298307 -0.000018332527 -1222.36438387425 -0.000000891176 -1222.36438441952 -0.000000545270 -1222.36443619089 -0.000051771372 -1222.36443627352 -0.000000082633 -1222.36443613726 0.000000136257 -1222.36443630826 -0.000000171000 -1222.36443631648 -0.000000008219 -1222.36443631654 -0.000000000056 -1222.36443631654 0.000000000002 -1222.36443631653 0.000000000004 -1222.36443631654 -0.000000000010 -1222.36443632 19 1.219315731256e+03 -3.803115113333e+03 9.068724635388e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808544. IVT= 47942 IEndB= 47942 NGot= 2818572288 MDV= 2807682851 LenX= 2807682851 LenY= 2807673194 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48930996e+00 -1.84439953e-03 -6.13115697e-04 1 2 3 4 5 6 7 8 17 17 8 8 6 6 6 6 0.001656653 0.001410248 0.000012747 0.001523544 -0.001539603 0.000044057 -0.038943303 -0.050427734 -0.000045230 -0.039053347 0.050526272 0.000008701 0.037208254 -0.043834414 -0.000043278 0.037385365 0.043852693 -0.000082723 -0.000060313 -0.004377740 0.000076464 0.000283146 0.004390279 0.000029261 0.050526272 0.024843013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1222.38131694798 -1222.38155070515 -0.000233757168 -1222.38142676233 0.000123942820 -1222.38157128359 -0.000144521261 -1222.38158053273 -0.000009249142 -1222.38163625325 -0.000055720517 -1222.38163633702 -0.000000083765 -1222.38163621815 0.000000118868 -1222.38163636239 -0.000000144239 -1222.38163637789 -0.000000015503 -1222.38163637802 -0.000000000135 -1222.38163637804 -0.000000000018 -1222.38163637804 -0.000000000002 -1222.38163637804 0.000000000002 -1222.38163638 14 1.218621351379e+03 -3.783783339755e+03 8.976742348877e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808544. IVT= 47942 IEndB= 47942 NGot= 2818572288 MDV= 2807682851 LenX= 2807682851 LenY= 2807673194 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.00009 -0.44362 0.00002 -0.00007 -0.00006 -0.00002 -0.37819 -0.00053 0.00003 -0.00022 -0.00057 0.81820 0.89419 -0.00006 -0.00078 0.00059 1.71976 0.00041 0.00038 0.00015 0.00015 0.00007 -0.01775 -0.00002 0.00076 -0.22385 0.00002 -0.57170 0.00007 -0.00026 0.00037 -1.90654 0.00173 -0.00016 -0.00057 -0.00021 0.00028 -0.00033 -0.00018 0.00016 0.03801 -0.00001 -0.10243 0.00002 0.00001 -0.00001 0.00008 0.00010 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00002 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74387 1.22396 0.97536 1.00877 1.10881 0.90615 1.79201 1.79345 1.80128 0.22751 0.22726 0.22721 0.79382 0.81386 0.90651 0.70821 0.72416 0.91425 0.74387 1.22396 0.97536 1.00877 1.10881 0.90615 1.79196 1.79349 1.80128 0.22751 0.22725 0.22721 0.79330 0.81439 0.90651 0.70750 0.72487 0.91425 1.13260 0.85904 0.99160 0.84132 1.20732 1.18638 0.95820 0.30688 0.28776 0.33224 1.13260 0.85904 0.99160 0.84132 1.20775 1.18596 0.95820 0.30725 0.28739 0.33224 1.17462 0.81385 0.77066 0.60532 0.86252 0.87707 0.76992 0.04193 -0.04162 0.23455 1.17462 0.81385 0.77066 0.60533 0.86230 0.87728 0.76991 0.04165 -0.04133 0.23455 1.17472 0.81388 0.80009 0.34282 0.86302 0.88777 0.69466 0.06007 0.09316 0.16119 1.17472 0.81388 0.80009 0.34284 0.86302 0.88777 0.69465 0.06015 0.09309 0.16119 Mulliken charges: 1 1 2 3 4 5 6 7 8 Cl Cl O O C C C C 0.103550 0.103556 -0.103347 -0.103344 -0.108812 -0.108826 0.108619 0.108604 0.00000 1.43985177e+00 -1.17850312e-03 -4.92747355e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6597 -0.0030 -0.0001 3.6597 -62.5960 -62.7032 -55.7848 0.0000 0.0008 0.0001 -2.2347 -2.3419 4.5765 0.0000 0.0008 0.0001 -58.5833 0.0142 -0.0021 -5.3748 0.0408 -0.0009 -28.4331 0.0243 -0.0008 0.0001 -875.1115 -851.0538 -55.3915 0.0185 0.0016 0.0015 -0.0140 -0.0031 -0.0158 -284.8194 -151.9233 -147.5351 -0.0032 0.0031 0.0036 0 -1222.3816364 3.656E-9 9.556E-4 -1.6614095,-1.7411161,3.4025256,-0.0000293,0.0005661,0.000094 C01 [X(C4Cl2O2)] 1.4398518 -0.0011785 -0.0000493 @ -0.000107658 -0.000288398 -0.000003033 -0.000105953 0.000294388 -0.000004466 0.001284517 0.001153766 0.000003994 0.001283426 -0.001155722 -0.000003771 -0.000652075 0.001717037 0.000014201 -0.000664455 -0.001723168 -0.000000172 -0.000523691 -0.002052632 -0.000019595 -0.000514111 0.002054729 0.000012841 150.94759999999997 AuxInfo=1/0/N:5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:8ClClO1O1C3C3C3C3/rB:;;;s1;s2s5;s3s5;s4s6s7;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2161 CBGUSER 000123176 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C4Cl2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 150.94759999999997 0 1 AuxInfo=1/0/N:5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:8ClClO1O1C3C3C3C3/rB:;;;s1;s2s5;s3s5;s4s6s7;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1013.inp" -scrdir="/scratch/" chk=000123176-Freq.chk nprocshared=12 mem=21GB #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 000123176 1 2 3 4 5 6 7 8 35 35 16 16 12 12 12 12 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 3 3 0 0 0 0 0 0 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| 0.002056 0.000956 0.009895 0.005113 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.735655e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 445.1060957290 96 216 96 37 37 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 0 150.94759999999997 AuxInfo=1/0/N:5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:8ClClO1O1C3C3C3C3/rB:;;;s1;s2s5;s3s5;s4s6s7;/rC:;;;;;;;; 0.000000 3.782096 0.000000 3.639514 5.109044 0.000000 5.109048 3.639593 3.399174 0.000000 1.748526 2.884642 2.562909 3.361473 0.000000 2.884666 1.748514 3.361482 2.562936 1.391797 0.000000 3.003317 3.874542 1.236152 2.629342 1.521819 2.126274 0.000000 3.874546 3.003365 2.629340 1.236150 2.126265 1.521848 1.584316 0.000000 C4Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 150.94759999999997 AuxInfo=1/0/N:5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:8ClClO1O1C3C3C3C3/rB:;;;s1;s2s5;s3s5;s4s6s7;/rC:;;;;;;;; 1.4701030 1.3688849 0.7088448 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= 1596 NPrTT= 7916 LenC2= 1436 LenP2D= 5079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.11D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 92 92 92 92 92 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -1222.15737815431 -1220.72397007355 1.433408080760 -1221.62312818142 -0.899158107868 -1222.34749820080 -0.724370019387 -1222.36584041826 -0.018342217457 -1222.38065586322 -0.014815444955 -1222.38154577711 -0.000889913891 -1222.38158005520 -0.000034278095 -1222.38158033724 -0.000000282036 -1222.38163621892 -0.000055881688 -1222.38163585652 0.000000362403 -1222.38163619308 -0.000000336559 -1222.38163634979 -0.000000156709 -1222.38163637400 -0.000000024210 -1222.38163637564 -0.000000001640 -1222.38163637566 -0.000000000022 -1222.38163637567 -0.000000000005 -1222.38163637566 0.000000000002 -1222.38163638 18 1.218621349059e+03 -3.783783294576e+03 8.976742134122e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808696. IVT= 48094 IEndB= 48094 NGot= 2818572288 MDV= 2807682699 LenX= 2807682699 LenY= 2807673042 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= 4656 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= 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= 2818572108 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11761738. 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= 4656 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= 8.09D-15 3.70D-09 XBig12= 2.93D+02 1.45D+01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.09D-15 3.70D-09 XBig12= 1.17D+02 3.10D+00. 24 vectors produced by pass 2 Test12= 8.09D-15 3.70D-09 XBig12= 6.89D-01 2.83D-01. 24 vectors produced by pass 3 Test12= 8.09D-15 3.70D-09 XBig12= 3.78D-03 1.54D-02. 24 vectors produced by pass 4 Test12= 8.09D-15 3.70D-09 XBig12= 1.83D-06 3.06D-04. 14 vectors produced by pass 5 Test12= 8.09D-15 3.70D-09 XBig12= 3.16D-10 4.63D-06. 2 vectors produced by pass 6 Test12= 8.09D-15 3.70D-09 XBig12= 1.21D-13 6.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 136 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.106 0.000 87.112 0.003 0.001 24.528 227.033 0.002 195.541 0.008 -0.001 34.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT111.200S 2017-08-27T10:05:56.000+02:00 -100.77615 -100.77615 -18.81640 -18.81640 -10.04755 -10.04752 -10.03841 -10.03806 -9.25473 -9.25470 -7.08084 -7.08083 -7.06724 -7.06723 -7.06533 -7.06533 -1.01791 -1.00633 -0.89661 -0.84810 -0.81663 -0.60527 -0.59188 -0.48574 -0.47524 -0.47052 -0.45539 -0.41368 -0.41194 -0.37740 -0.37629 -0.35191 -0.33399 -0.33287 -0.29966 -0.28397 -0.23496 -0.14801 -0.13395 -0.06687 -0.04056 0.01422 0.10431 0.11178 0.13597 0.13764 0.22927 0.23068 0.23681 0.25077 0.29304 0.29566 0.30000 0.36702 0.38513 0.42038 0.42336 0.43492 0.48377 0.54114 0.55900 0.57067 0.62337 0.64579 0.65939 0.66121 0.67565 0.70213 0.71574 0.73264 0.78743 0.80754 0.82606 0.87988 0.94335 0.97885 1.06985 1.15102 1.59216 1.61628 5.80527 5.81505 5.82290 5.83040 5.83848 5.84434 8.74477 8.86039 22.18267 22.40587 22.42217 22.63139 41.46716 41.47695 217.64574 217.78558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 Cl Cl O O C C C C 0.103549 0.103557 -0.103347 -0.103344 -0.108810 -0.108828 0.108619 0.108604 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl O O C C C C 0.103549 0.103557 -0.103347 -0.103344 -0.108810 -0.108828 0.108619 0.108604 0.00000 -9.41613938e-05 -1.43985188e+00 4.90552631e-05 9.11059659e+01 1.94110554e-04 8.71115360e+01 2.60683556e-03 5.19427010e-04 2.45278910e+01 0.0025 0.0026 0.0030 9.3791 14.2962 14.5537 88.0521 127.4796 180.3121 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 88.0488 127.4796 180.3083 192.1519 258.9941 450.4285 453.1255 459.3489 491.0640 702.9670 774.6470 822.3020 834.4596 960.4182 1109.3739 1513.4658 1712.4763 1751.6421 18.7185 28.0127 13.7386 19.2901 17.0161 19.7014 12.3522 19.8044 12.4342 12.5056 12.1419 13.2289 12.8599 12.4586 12.2377 12.1629 13.0905 12.9863 0.0855 0.2682 0.2632 0.4196 0.6725 2.3550 1.4943 2.4620 1.7666 3.6410 4.2928 5.2703 5.2759 6.7708 8.8737 16.4147 22.6181 23.4762 0.0000 0.0506 3.3186 1.3291 1.0097 2.0446 0.0000 23.3085 7.7734 4.3035 0.0000 44.9273 35.2538 7.1881 208.7994 253.9973 171.2549 238.6604 17 17 8 8 6 6 6 6 0.00 0.00 0.28 0.00 0.00 -0.28 0.00 0.00 -0.63 0.00 0.00 0.63 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.17 0.00 0.00 0.17 0.51 0.27 0.00 -0.51 0.27 0.00 0.05 -0.28 0.00 -0.05 -0.28 0.00 0.01 -0.21 0.00 -0.01 -0.21 0.00 -0.02 -0.20 0.00 0.02 -0.20 0.00 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.31 0.00 0.00 0.31 0.00 0.00 -0.54 0.00 0.00 -0.54 0.00 0.00 -0.30 0.00 0.00 -0.30 -0.01 -0.33 0.00 -0.01 0.33 0.00 -0.23 0.47 0.00 -0.23 -0.47 0.00 0.28 0.02 0.00 0.28 -0.02 0.00 0.05 0.18 0.00 0.05 -0.18 0.00 -0.15 0.11 0.00 0.15 0.11 0.00 0.53 -0.38 0.00 -0.53 -0.38 0.00 -0.03 0.13 0.00 0.03 0.13 0.00 0.13 0.05 0.00 -0.13 0.05 0.00 0.28 -0.24 0.00 0.28 0.24 0.00 -0.25 -0.34 0.00 -0.25 0.34 0.00 -0.15 -0.17 0.00 -0.15 0.17 0.00 -0.33 -0.17 0.00 -0.33 0.17 0.00 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 -0.63 0.00 0.00 0.63 0.00 0.00 -0.28 0.00 0.00 0.28 -0.25 0.27 0.00 0.25 0.27 0.00 -0.36 -0.22 0.00 0.36 -0.22 0.00 -0.06 -0.14 0.00 0.06 -0.14 0.00 -0.18 -0.36 0.00 0.18 -0.36 0.00 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.20 0.00 0.00 0.20 0.00 0.00 0.41 0.00 0.00 0.41 0.00 0.00 -0.54 0.00 0.00 -0.54 -0.04 -0.02 0.00 -0.04 0.02 0.00 0.10 -0.21 0.00 0.10 0.21 0.00 0.34 0.30 0.00 0.34 -0.30 0.00 -0.36 0.32 0.00 -0.36 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 0.31 0.00 0.00 -0.31 0.00 0.00 -0.62 0.00 0.00 0.62 -0.08 0.06 0.00 -0.08 -0.06 0.00 -0.27 -0.15 0.00 -0.27 0.15 0.00 0.47 -0.01 0.00 0.47 0.01 0.00 0.12 -0.40 0.00 0.12 0.40 0.00 -0.03 0.06 0.00 0.03 0.06 0.00 0.10 0.27 0.00 -0.10 0.27 0.00 0.02 -0.19 0.00 -0.02 -0.19 0.00 0.51 -0.34 0.00 -0.51 -0.34 0.00 0.05 -0.05 0.00 -0.05 -0.05 0.00 -0.13 -0.11 0.00 0.13 -0.11 0.00 0.18 0.58 0.00 -0.18 0.58 0.00 0.15 -0.28 0.00 -0.15 -0.28 0.00 0.04 -0.06 0.00 0.04 0.06 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.19 0.63 0.00 -0.19 -0.63 0.00 0.14 -0.21 0.00 0.14 0.21 0.00 -0.03 0.03 0.00 0.03 0.03 0.00 0.09 0.05 0.00 -0.09 0.05 0.00 0.67 -0.12 0.00 -0.67 -0.12 0.00 -0.17 -0.02 0.00 0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.25 0.00 0.27 -0.25 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.42 -0.43 0.00 -0.42 0.43 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 -0.26 -0.23 0.00 0.26 -0.23 0.00 0.17 -0.11 0.00 -0.17 -0.11 0.00 0.43 0.39 0.00 -0.43 0.39 0.00 298.150 1.00000 1 2 3 4 5 6 7 8 17 17 8 8 6 6 6 6 34.96885 34.96885 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 149.92753 1227.62906 1318.40245 2546.03150 1.0 0.0 -4.0E-5 0.0 1.0 -1.0E-5 4.0E-5 1.0E-5 1.0 asymmetric 1 0.07055 0.06570 0.03402 1.47010 1.36888 0.70884 77055.7 126.68 183.41 259.42 276.46 372.63 648.07 651.95 660.90 706.53 1011.41 1114.54 1183.11 1200.60 1381.83 1596.14 2177.54 2463.87 2520.22 0.029349 0.036687 0.037632 -0.004054 -1222.352287 -1222.344949 -1222.344005 -1222.385691 23.022 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0.098172 0.100000e+01 0.000000 0.000000 0.721568e+08 7.858277 18.094352 0.726668e+06 5.861336 13.496225 000123176 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -3.6597 0.0001 3.6597 -62.7032 -66.1122 -55.7848 -0.0001 0.0001 0.0007 -1.1698 -4.5788 5.7486 -0.0001 0.0001 0.0007 -0.0026 -34.1631 -0.0016 0.0004 -24.7477 -0.0006 0.0000 1.6343 0.0002 -0.0001 -851.0537 -850.8375 -55.3915 -0.0024 -0.0141 0.0018 0.0027 -0.0158 -0.0019 -294.1260 -147.5351 -137.4791 0.0029 -0.0033 0.0001 (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)|(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 -1222.3816364 3.488E-9 9.558E-4 0.029349 0.0366874 C01 [X(C4Cl2O2)] 1.4398514 -0.0011745 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